For BMRB entry 17827: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.694 0.642 RESID 2 (A): HA 4.210 4.210 4.519 -0.309 RESID 2 (A): C 177.598 177.598 176.367 1.231 RESID 2 (A): CA 52.440 52.440 51.721 0.719 RESID 2 (A): CB 19.030 19.030 18.872 0.159 RESID 2 (A): H 8.018 8.018 8.403 -0.385 RESID 3 (L): N 121.125 121.125 120.981 0.144 RESID 3 (L): HA 4.210 4.210 3.748 0.462 RESID 3 (L): C 177.094 177.094 176.598 0.496 RESID 3 (L): CA 55.320 55.320 57.129 -1.809 RESID 3 (L): CB 42.170 42.170 41.738 0.432 RESID 3 (L): H 8.057 8.057 8.366 -0.309 RESID 4 (D): N 119.766 119.766 117.105 2.661 RESID 4 (D): HA 4.475 4.475 4.576 -0.101 RESID 4 (D): C 176.509 176.509 177.593 -1.084 RESID 4 (D): CA 54.550 54.550 54.542 0.008 RESID 4 (D): CB 40.950 40.950 41.018 -0.068 RESID 4 (D): H 8.145 8.145 8.257 -0.112 RESID 5 (G): N 108.440 108.440 110.740 -2.300 RESID 5 (G): C 173.692 173.692 175.983 -2.291 RESID 5 (G): CA 45.310 45.310 46.567 -1.257 RESID 5 (G): H 8.110 8.110 8.560 -0.450 RESID 6 (I): N 119.766 119.766 122.568 -2.802 RESID 6 (I): HA 4.100 4.100 3.527 0.573 RESID 6 (I): C 175.525 175.525 177.063 -1.538 RESID 6 (I): CA 60.710 60.710 63.696 -2.986 RESID 6 (I): CB 38.430 38.430 37.454 0.976 RESID 6 (I): H 7.790 7.790 8.043 -0.253 RESID 7 (R): N 125.657 125.657 119.803 5.854 RESID 7 (R): HA 4.210 4.210 4.231 -0.021 RESID 7 (R): C 175.810 175.810 176.268 -0.458 RESID 7 (R): CA 55.640 55.640 57.435 -1.795 RESID 7 (R): CB 30.990 30.990 30.729 0.261 RESID 7 (R): H 8.410 8.410 8.032 0.378 RESID 8 (M): N 123.598 123.598 115.155 8.443 RESID 8 (M): HA 4.210 4.210 4.989 -0.779 RESID 8 (M): C 174.950 174.950 174.556 0.394 RESID 8 (M): CA 55.330 55.330 53.281 2.049 RESID 8 (M): CB 31.730 31.730 31.918 -0.188 RESID 8 (M): H 8.495 8.495 7.774 0.721 RESID 9 (P): HA 4.290 4.290 4.281 0.009 RESID 9 (P): C 176.228 176.228 176.508 -0.280 RESID 9 (P): CA 63.370 63.370 64.881 -1.511 RESID 9 (P): CB 31.820 31.820 30.976 0.844 RESID 10 (D): N 117.952 117.952 116.585 1.367 RESID 10 (D): HA 4.420 4.420 4.605 -0.185 RESID 10 (D): C 176.714 176.714 176.509 0.205 RESID 10 (D): CA 54.130 54.130 53.835 0.295 RESID 10 (D): CB 40.430 40.430 40.693 -0.263 RESID 10 (D): H 8.076 8.076 7.967 0.109 RESID 11 (G): N 108.663 108.663 105.707 2.956 RESID 11 (G): C 173.819 173.819 174.195 -0.376 RESID 11 (G): CA 45.300 45.300 45.232 0.068 RESID 11 (G): H 8.255 8.255 7.569 0.686 RESID 12 (C): N 118.179 118.179 118.915 -0.736 RESID 12 (C): HA 4.550 4.550 4.297 0.253 RESID 12 (C): C 174.073 174.073 174.646 -0.573 RESID 12 (C): CA 58.420 58.420 61.509 -3.089 RESID 12 (C): CB 28.400 28.400 28.694 -0.294 RESID 12 (C): H 7.850 7.850 8.128 -0.278 RESID 13 (Y): N 120.897 120.897 120.179 0.718 RESID 13 (Y): HA 4.550 4.550 4.418 0.132 RESID 13 (Y): C 176.748 176.748 175.539 1.209 RESID 13 (Y): CA 58.470 58.470 58.452 0.018 RESID 13 (Y): CB 39.210 39.210 40.000 -0.790 RESID 13 (Y): H 8.550 8.550 8.129 0.421 RESID 14 (A): N 124.750 124.750 124.330 0.420 RESID 14 (A): HA 4.190 4.190 4.029 0.161 RESID 14 (A): C 177.181 177.181 177.596 -0.415 RESID 14 (A): CA 53.530 53.530 53.478 0.052 RESID 14 (A): CB 18.630 18.630 19.096 -0.466 RESID 14 (A): H 8.615 8.615 7.115 1.500 RESID 15 (D): N 117.500 117.500 119.234 -1.734 RESID 15 (D): HA 4.480 4.480 4.586 -0.106 RESID 15 (D): C 176.708 176.708 177.445 -0.737 RESID 15 (D): CA 53.500 53.500 54.352 -0.852 RESID 15 (D): CB 40.730 40.730 40.965 -0.235 RESID 15 (D): H 7.960 7.960 8.400 -0.440 RESID 16 (G): N 108.891 108.891 106.471 2.420 RESID 16 (G): C 174.373 174.373 174.550 -0.177 RESID 16 (G): CA 45.370 45.370 46.810 -1.440 RESID 16 (G): H 8.344 8.344 8.789 -0.445 RESID 17 (T): N 110.929 110.929 111.288 -0.359 RESID 17 (T): HA 4.640 4.640 4.444 0.196 RESID 17 (T): C 173.620 173.620 172.328 1.292 RESID 17 (T): CA 60.540 60.540 60.267 0.273 RESID 17 (T): CB 72.100 72.100 69.300 2.800 RESID 17 (T): H 7.850 7.850 7.438 0.412 RESID 18 (W): N 117.728 117.728 118.492 -0.764 RESID 18 (W): HA 4.945 4.945 5.090 -0.145 RESID 18 (W): C 174.164 174.164 173.706 0.458 RESID 18 (W): CA 54.620 54.620 56.597 -1.977 RESID 18 (W): CB 30.650 30.650 29.961 0.689 RESID 18 (W): H 8.640 8.640 7.539 1.101 RESID 19 (E): N 117.728 117.728 118.613 -0.885 RESID 19 (E): HA 4.851 4.851 4.839 0.012 RESID 19 (E): C 174.786 174.786 174.559 0.227 RESID 19 (E): CA 55.710 55.710 54.776 0.934 RESID 19 (E): CB 31.500 31.500 32.458 -0.958 RESID 19 (E): H 8.744 8.744 8.499 0.245 RESID 20 (L): N 126.668 126.668 119.298 7.370 RESID 20 (L): HA 4.880 4.880 4.732 0.148 RESID 20 (L): C 175.123 175.123 175.302 -0.179 RESID 20 (L): CA 53.252 53.252 53.478 -0.226 RESID 20 (L): CB 45.280 45.280 46.672 -1.392 RESID 20 (L): H 8.980 8.980 8.780 0.200 RESID 21 (S): N 121.804 121.804 116.840 4.964 RESID 21 (S): HA 4.894 4.894 4.794 0.100 RESID 21 (S): C 173.483 173.483 172.763 0.720 RESID 21 (S): CA 57.880 57.880 57.062 0.818 RESID 21 (S): CB 63.920 63.920 64.733 -0.813 RESID 21 (S): H 8.785 8.785 8.485 0.300 RESID 22 (V): N 125.881 125.881 122.881 3.000 RESID 22 (V): HA 4.370 4.370 4.377 -0.007 RESID 22 (V): C 173.953 173.953 174.798 -0.845 RESID 22 (V): CA 60.440 60.440 59.988 0.452 RESID 22 (V): CB 34.350 34.350 35.772 -1.422 RESID 22 (V): H 8.865 8.865 8.470 0.395 RESID 23 (H): N 126.560 126.560 123.793 2.767 RESID 23 (H): HA 5.220 5.220 4.827 0.393 RESID 23 (H): C 174.596 174.596 173.935 0.661 RESID 23 (H): CA 55.250 55.250 55.499 -0.249 RESID 23 (H): CB 30.550 30.550 33.197 -2.647 RESID 23 (H): H 8.810 8.810 8.481 0.329 RESID 24 (V): N 130.587 130.587 128.548 2.039 RESID 24 (V): HA 5.230 5.230 4.468 0.762 RESID 24 (V): C 177.426 177.426 175.508 1.918 RESID 24 (V): CA 55.530 55.530 62.465 -6.935 RESID 24 (V): CB 31.040 31.040 31.148 -0.108 RESID 24 (V): H 9.043 9.043 8.680 0.363 RESID 25 (T): N 122.484 122.484 119.981 2.503 RESID 25 (T): HA 3.970 3.970 4.323 -0.353 RESID 25 (T): C 177.437 177.437 175.255 2.182 RESID 25 (T): CA 66.470 66.470 62.102 4.368 RESID 25 (T): CB 68.220 68.220 70.181 -1.961 RESID 25 (T): H 8.245 8.245 8.591 -0.346 RESID 27 (V): N 114.090 114.090 117.826 -3.736 RESID 27 (V): HA 4.500 4.500 4.090 0.410 RESID 27 (V): CA 54.220 54.220 62.785 -8.565 RESID 27 (V): CB 27.060 27.060 33.200 -6.140 RESID 27 (V): H 6.977 6.977 7.209 -0.232 RESID 28 (N): N 116.829 116.829 115.407 1.422 RESID 28 (N): HA 4.299 4.299 4.406 -0.107 RESID 28 (N): CA 53.650 53.650 54.167 -0.517 RESID 28 (N): CB 37.110 37.110 38.026 -0.916 RESID 28 (N): H 7.897 7.897 8.381 -0.484 RESID 29 (R): N 114.310 114.310 116.959 -2.649 RESID 29 (R): HA 4.700 4.700 4.690 0.010 RESID 29 (R): C 173.347 173.347 173.934 -0.587 RESID 29 (R): CA 54.900 54.900 54.755 0.145 RESID 29 (R): CB 34.700 34.700 32.362 2.338 RESID 29 (R): H 6.787 6.787 7.607 -0.820 RESID 30 (D): N 124.071 124.071 117.581 6.490 RESID 30 (D): HA 5.475 5.475 4.772 0.703 RESID 30 (D): C 175.354 175.354 174.744 0.610 RESID 30 (D): CA 53.660 53.660 53.354 0.306 RESID 30 (D): CB 42.260 42.260 42.645 -0.385 RESID 30 (D): H 8.760 8.760 8.419 0.341 RESID 31 (V): N 123.300 123.300 118.045 5.255 RESID 31 (V): HA 4.270 4.270 4.624 -0.354 RESID 31 (V): C 174.203 174.203 174.211 -0.008 RESID 31 (V): CA 60.700 60.700 60.294 0.407 RESID 31 (V): CB 34.620 34.620 36.195 -1.575 RESID 31 (V): H 9.187 9.187 7.920 1.267 RESID 32 (T): N 119.766 119.766 113.234 6.532 RESID 32 (T): HA 5.095 5.095 4.859 0.236 RESID 32 (T): C 173.547 173.547 173.143 0.404 RESID 32 (T): CA 60.550 60.550 60.478 0.072 RESID 32 (T): CB 70.170 70.170 71.134 -0.964 RESID 32 (T): H 8.360 8.360 8.159 0.201 RESID 33 (L): N 124.522 124.522 122.638 1.884 RESID 33 (L): HA 4.590 4.590 4.631 -0.041 RESID 33 (L): C 174.691 174.691 175.976 -1.285 RESID 33 (L): CA 52.580 52.580 53.819 -1.239 RESID 33 (L): CB 45.410 45.410 44.363 1.047 RESID 33 (L): H 8.750 8.750 8.152 0.598 RESID 34 (R): N 122.712 122.712 124.720 -2.008 RESID 34 (R): HA 4.680 4.680 4.677 0.003 RESID 34 (R): C 175.700 175.700 174.359 1.341 RESID 34 (R): CA 55.420 55.420 55.145 0.275 RESID 34 (R): CB 29.500 29.500 29.428 0.072 RESID 34 (R): H 8.345 8.345 8.713 -0.368 RESID 35 (V): N 117.728 117.728 117.666 0.062 RESID 35 (V): HA 4.465 4.465 4.483 -0.018 RESID 35 (V): C 173.184 173.184 173.747 -0.563 RESID 35 (V): CA 58.670 58.670 59.295 -0.625 RESID 35 (V): CB 36.050 36.050 35.390 0.660 RESID 35 (V): H 8.640 8.640 7.747 0.893 RESID 36 (T): N 104.359 104.359 108.735 -4.376 RESID 36 (T): HA 4.660 4.660 2.441 2.219 RESID 36 (T): C 174.862 174.862 175.285 -0.423 RESID 36 (T): CA 59.010 59.010 59.130 -0.120 RESID 36 (T): CB 71.570 71.570 70.948 0.622 RESID 36 (T): H 6.220 6.220 7.800 -1.580 RESID 37 (G): N 105.946 105.946 106.370 -0.424 RESID 37 (G): C 173.394 173.394 174.413 -1.019 RESID 37 (G): CA 46.830 46.830 46.839 -0.009 RESID 37 (G): H 9.160 9.160 8.239 0.921 RESID 38 (E): N 113.875 113.875 117.243 -3.368 RESID 38 (E): HA 4.290 4.290 4.208 0.082 RESID 38 (E): C 176.167 176.167 176.491 -0.324 RESID 38 (E): CA 55.500 55.500 55.851 -0.351 RESID 38 (E): CB 30.950 30.950 29.890 1.060 RESID 38 (E): H 7.500 7.500 7.196 0.304 RESID 39 (V): N 121.577 121.577 122.324 -0.747 RESID 39 (V): HA 3.820 3.820 3.846 -0.026 RESID 39 (V): C 174.651 174.651 175.182 -0.531 RESID 39 (V): CA 63.920 63.920 62.328 1.592 RESID 39 (V): CB 31.590 31.590 32.782 -1.192 RESID 39 (V): H 7.260 7.260 7.646 -0.386 RESID 40 (H): N 123.391 123.391 126.857 -3.466 RESID 40 (H): HA 5.212 5.212 4.569 0.643 RESID 40 (H): C 177.440 177.440 176.415 1.025 RESID 40 (H): CA 54.660 54.660 56.146 -1.486 RESID 40 (H): CB 30.910 30.910 30.521 0.389 RESID 40 (H): H 8.285 8.285 8.315 -0.030 RESID 41 (I): N 124.071 124.071 124.369 -0.298 RESID 41 (I): HA 3.530 3.530 3.798 -0.268 RESID 41 (I): C 178.941 178.941 177.707 1.234 RESID 41 (I): CA 62.330 62.330 65.400 -3.070 RESID 41 (I): CB 34.230 34.230 37.959 -3.729 RESID 41 (I): H 8.863 8.863 8.618 0.245 RESID 42 (G): N 106.853 106.853 104.287 2.566 RESID 42 (G): C 175.669 175.669 175.113 0.556 RESID 42 (G): CA 45.320 45.320 46.138 -0.818 RESID 42 (G): H 9.720 9.720 8.750 0.970 RESID 43 (G): N 109.571 109.571 108.425 1.146 RESID 43 (G): C 175.847 175.847 175.640 0.207 RESID 43 (G): CA 47.000 47.000 45.448 1.552 RESID 43 (G): H 6.950 6.950 8.213 -1.263 RESID 44 (V): N 123.163 123.163 124.748 -1.585 RESID 44 (V): HA 3.115 3.115 3.640 -0.525 RESID 44 (V): C 176.804 176.804 177.991 -1.187 RESID 44 (V): CA 66.660 66.660 66.967 -0.307 RESID 44 (V): CB 30.730 30.730 31.663 -0.933 RESID 44 (V): H 7.860 7.860 8.655 -0.795 RESID 45 (M): N 115.913 115.913 117.261 -1.348 RESID 45 (M): HA 3.410 3.410 4.122 -0.712 RESID 45 (M): C 176.881 176.881 178.115 -1.234 RESID 45 (M): CA 59.830 59.830 59.419 0.412 RESID 45 (M): CB 32.310 32.310 31.881 0.429 RESID 45 (M): H 7.940 7.940 7.754 0.186 RESID 46 (L): N 118.291 118.291 122.003 -3.712 RESID 46 (L): HA 3.940 3.940 4.101 -0.161 RESID 46 (L): C 179.178 179.178 179.282 -0.104 RESID 46 (L): CA 58.500 58.500 58.088 0.412 RESID 46 (L): CB 41.930 41.930 41.164 0.766 RESID 46 (L): H 7.550 7.550 7.740 -0.190 RESID 47 (K): N 118.142 118.142 119.097 -0.955 RESID 47 (K): HA 3.870 3.870 4.106 -0.236 RESID 47 (K): C 178.616 178.616 179.208 -0.592 RESID 47 (K): CA 57.980 57.980 59.287 -1.307 RESID 47 (K): CB 32.320 32.320 32.029 0.291 RESID 47 (K): H 7.665 7.665 8.687 -1.022 RESID 48 (L): N 119.385 119.385 120.241 -0.856 RESID 48 (L): HA 3.570 3.570 4.316 -0.746 RESID 48 (L): C 177.405 177.405 177.940 -0.535 RESID 48 (L): CA 57.790 57.790 57.755 0.035 RESID 48 (L): CB 41.590 41.590 42.117 -0.527 RESID 48 (L): H 7.975 7.975 7.557 0.418 RESID 49 (V): N 116.141 116.141 119.814 -3.673 RESID 49 (V): HA 2.990 2.990 3.727 -0.737 RESID 49 (V): C 178.564 178.564 178.232 0.332 RESID 49 (V): CA 66.310 66.310 67.049 -0.739 RESID 49 (V): CB 31.300 31.300 31.431 -0.131 RESID 49 (V): H 7.615 7.615 8.984 -1.369 RESID 50 (E): N 118.631 118.631 117.571 1.060 RESID 50 (E): HA 3.965 3.965 4.137 -0.172 RESID 50 (E): C 178.030 178.030 178.329 -0.299 RESID 50 (E): CA 58.500 58.500 58.863 -0.363 RESID 50 (E): CB 29.610 29.610 29.697 -0.087 RESID 50 (E): H 7.575 7.575 8.753 -1.178 RESID 51 (K): N 117.053 117.053 118.788 -1.735 RESID 51 (K): HA 4.130 4.130 4.090 0.040 RESID 51 (K): C 176.956 176.956 178.251 -1.295 RESID 51 (K): CA 56.660 56.660 58.585 -1.925 RESID 51 (K): CB 32.660 32.660 32.827 -0.167 RESID 51 (K): H 7.490 7.490 7.486 0.004 RESID 52 (L): N 119.460 119.460 119.590 -0.130 RESID 52 (L): HA 4.122 4.122 4.130 -0.008 RESID 52 (L): C 176.645 176.645 177.098 -0.453 RESID 52 (L): CA 56.660 56.660 56.505 0.155 RESID 52 (L): CB 42.700 42.700 42.495 0.205 RESID 52 (L): H 7.470 7.470 8.049 -0.579 RESID 55 (K): C 175.670 175.670 174.988 0.682 RESID 56 (K): N 122.430 122.430 123.132 -0.702 RESID 56 (K): HA 4.030 4.030 4.414 -0.384 RESID 56 (K): C 172.850 172.850 175.763 -2.913 RESID 56 (K): CA 54.530 54.530 55.084 -0.554 RESID 56 (K): CB 34.440 34.440 34.035 0.405 RESID 56 (K): H 7.245 7.245 8.062 -0.817 RESID 57 (D): N 118.867 118.867 122.764 -3.897 RESID 57 (D): HA 4.530 4.530 3.789 0.741 RESID 57 (D): C 176.710 176.710 176.085 0.625 RESID 57 (D): CA 52.500 52.500 53.851 -1.351 RESID 57 (D): CB 40.320 40.320 40.764 -0.444 RESID 57 (D): H 7.867 7.867 8.298 -0.431 RESID 58 (W): N 128.827 128.827 121.477 7.350 RESID 58 (W): HA 4.540 4.540 4.700 -0.160 RESID 58 (W): C 178.390 178.390 177.954 0.436 RESID 58 (W): CA 52.860 52.860 59.294 -6.434 RESID 58 (W): CB 29.420 29.420 28.853 0.567 RESID 58 (W): H 8.790 8.790 7.983 0.807 RESID 59 (S): N 117.724 117.724 114.441 3.283 RESID 59 (S): HA 4.143 4.143 4.503 -0.360 RESID 59 (S): C 174.471 174.471 174.954 -0.483 RESID 59 (S): CA 62.350 62.350 60.279 2.071 RESID 59 (S): CB 63.110 63.110 63.138 -0.028 RESID 59 (S): H 8.637 8.637 8.233 0.404 RESID 60 (D): N 121.042 121.042 120.294 0.748 RESID 60 (D): C 176.206 176.206 176.482 -0.276 RESID 60 (D): CB 42.560 42.560 40.940 1.620 RESID 60 (D): H 8.895 8.895 8.413 0.482 RESID 61 (H): N 121.519 121.519 116.635 4.884 RESID 61 (H): HA 4.490 4.490 4.656 -0.166 RESID 61 (H): C 174.546 174.546 174.265 0.281 RESID 61 (H): CA 57.940 57.940 56.502 1.438 RESID 61 (H): CB 39.410 39.410 31.232 8.178 RESID 61 (H): H 7.958 7.958 7.465 0.493 RESID 62 (A): N 122.256 122.256 118.936 3.320 RESID 62 (A): C 175.294 175.294 175.234 0.060 RESID 62 (A): CB 22.470 22.470 22.958 -0.488 RESID 62 (A): H 8.575 8.575 9.374 -0.799 RESID 63 (L): N 118.904 118.904 120.665 -1.761 RESID 63 (L): HA 5.654 5.654 5.063 0.591 RESID 63 (L): C 174.445 174.445 176.645 -2.200 RESID 63 (L): CA 53.930 53.930 53.291 0.639 RESID 63 (L): CB 44.300 44.300 41.786 2.514 RESID 63 (L): H 9.150 9.150 8.919 0.231 RESID 64 (W): N 125.367 125.367 127.194 -1.827 RESID 64 (W): C 174.010 174.010 175.593 -1.583 RESID 64 (W): CB 32.210 32.210 30.692 1.518 RESID 64 (W): H 9.590 9.590 8.553 1.037 RESID 65 (W): N 129.982 129.982 128.453 1.529 RESID 65 (W): HA 4.980 4.980 4.724 0.256 RESID 65 (W): C 174.335 174.335 176.302 -1.967 RESID 65 (W): CA 51.440 51.440 53.830 -2.390 RESID 65 (W): CB 30.490 30.490 30.071 0.419 RESID 65 (W): H 8.277 8.277 8.456 -0.179 RESID 66 (E): N 129.112 129.112 128.319 0.793 RESID 66 (E): HA 3.300 3.300 3.684 -0.384 RESID 66 (E): C 178.595 178.595 177.953 0.642 RESID 66 (E): CA 59.920 59.920 59.894 0.026 RESID 66 (E): CB 29.060 29.060 29.125 -0.065 RESID 66 (E): H 8.969 8.969 8.535 0.434 RESID 67 (K): N 117.492 117.492 118.207 -0.715 RESID 67 (K): HA 3.702 3.702 3.687 0.015 RESID 67 (K): C 176.361 176.361 177.359 -0.998 RESID 67 (K): CA 58.660 58.660 58.493 0.167 RESID 67 (K): CB 32.020 32.020 31.282 0.738 RESID 67 (K): H 7.860 7.860 7.959 -0.099 RESID 68 (K): N 121.233 121.233 114.166 7.067 RESID 68 (K): HA 3.935 3.935 4.134 -0.199 RESID 68 (K): C 174.183 174.183 175.235 -1.052 RESID 68 (K): CA 53.400 53.400 55.090 -1.690 RESID 68 (K): CB 32.200 32.200 32.814 -0.614 RESID 68 (K): H 7.500 7.500 6.896 0.604 RESID 69 (R): N 121.125 121.125 115.895 5.230 RESID 69 (R): HA 2.890 2.890 3.012 -0.122 RESID 69 (R): C 173.984 173.984 173.925 0.059 RESID 69 (R): CA 56.316 56.316 56.244 0.072 RESID 69 (R): CB 27.090 27.090 26.285 0.805 RESID 69 (R): H 7.500 7.500 8.077 -0.577 RESID 70 (T): N 110.478 110.478 109.715 0.763 RESID 70 (T): HA 4.650 4.650 2.901 1.749 RESID 70 (T): C 171.846 171.846 172.395 -0.549 RESID 70 (T): CA 61.630 61.630 59.388 2.242 RESID 70 (T): CB 72.210 72.210 70.546 1.664 RESID 70 (T): H 6.280 6.280 6.829 -0.549 RESID 71 (W): N 127.244 127.244 119.824 7.420 RESID 71 (W): HA 4.750 4.750 5.683 -0.933 RESID 71 (W): C 177.303 177.303 175.684 1.619 RESID 71 (W): CA 56.240 56.240 55.641 0.599 RESID 71 (W): CB 30.500 30.500 33.179 -2.679 RESID 71 (W): H 8.795 8.795 8.255 0.540 RESID 72 (L): N 125.202 125.202 122.507 2.695 RESID 72 (L): HA 4.500 4.500 4.836 -0.336 RESID 72 (L): C 175.667 175.667 176.433 -0.766 RESID 72 (L): CA 52.510 52.510 54.283 -1.773 RESID 72 (L): CB 38.240 38.240 42.009 -3.769 RESID 72 (L): H 9.175 9.175 8.416 0.759 RESID 73 (L): N 119.170 119.170 124.082 -4.912 RESID 73 (L): HA 4.380 4.380 4.610 -0.230 RESID 73 (L): C 178.139 178.139 176.710 1.429 RESID 73 (L): CA 54.700 54.700 55.214 -0.514 RESID 73 (L): CB 42.170 42.170 42.548 -0.378 RESID 73 (L): H 7.280 7.280 8.715 -1.435 RESID 74 (K): N 119.766 119.766 118.471 1.295 RESID 74 (K): HA 4.435 4.435 4.350 0.085 RESID 74 (K): C 176.601 176.601 177.621 -1.020 RESID 74 (K): CA 54.660 54.660 56.656 -1.996 RESID 74 (K): CB 28.540 28.540 33.380 -4.840 RESID 74 (K): H 7.865 7.865 7.918 -0.053 RESID 75 (T): N 115.636 115.636 114.693 0.943 RESID 75 (T): HA 3.800 3.800 4.373 -0.573 RESID 75 (T): C 174.806 174.806 175.641 -0.835 RESID 75 (T): CA 64.650 64.650 64.248 0.402 RESID 75 (T): CB 68.260 68.260 68.727 -0.467 RESID 75 (T): H 7.910 7.910 8.756 -0.846 RESID 76 (H): N 116.767 116.767 118.694 -1.927 RESID 76 (H): C 176.370 176.370 174.585 1.785 RESID 76 (H): CB 30.210 30.210 29.857 0.353 RESID 76 (H): H 8.965 8.965 8.494 0.471 RESID 77 (W): N 123.905 123.905 119.641 4.264 RESID 77 (W): C 175.584 175.584 175.660 -0.076 RESID 77 (W): CB 30.390 30.390 29.281 1.109 RESID 77 (W): H 7.635 7.635 7.559 0.076 RESID 78 (T): N 108.440 108.440 114.348 -5.908 RESID 78 (T): HA 4.900 4.900 4.235 0.665 RESID 78 (T): C 175.691 175.691 175.897 -0.206 RESID 78 (T): CA 59.500 59.500 63.554 -4.054 RESID 78 (T): CB 70.600 70.600 69.587 1.013 RESID 78 (T): H 7.030 7.030 7.719 -0.689 RESID 79 (L): N 119.766 119.766 121.157 -1.391 RESID 79 (L): HA 4.040 4.040 3.987 0.053 RESID 79 (L): C 179.734 179.734 179.194 0.540 RESID 79 (L): CA 58.750 58.750 59.200 -0.450 RESID 79 (L): CB 40.450 40.450 40.802 -0.352 RESID 79 (L): H 8.045 8.045 8.679 -0.634 RESID 80 (D): N 118.407 118.407 118.943 -0.536 RESID 80 (D): HA 4.440 4.440 4.391 0.049 RESID 80 (D): C 179.152 179.152 178.779 0.373 RESID 80 (D): CA 57.320 57.320 56.998 0.322 RESID 80 (D): CB 40.320 40.320 40.577 -0.257 RESID 80 (D): H 8.935 8.935 8.673 0.262 RESID 81 (K): N 123.300 123.300 119.824 3.476 RESID 81 (K): HA 3.700 3.700 3.905 -0.205 RESID 81 (K): C 178.721 178.721 178.383 0.338 RESID 81 (K): CA 59.020 59.020 59.104 -0.084 RESID 81 (K): CB 31.640 31.640 32.007 -0.367 RESID 81 (K): H 8.055 8.055 8.051 0.004 RESID 82 (Y): N 115.690 115.690 116.601 -0.911 RESID 82 (Y): HA 4.580 4.580 4.724 -0.144 RESID 82 (Y): C 176.164 176.164 175.855 0.309 RESID 82 (Y): CA 61.750 61.750 60.127 1.623 RESID 82 (Y): CB 40.750 40.750 39.267 1.483 RESID 82 (Y): H 7.730 7.730 7.866 -0.136 RESID 83 (G): N 108.212 108.212 106.444 1.768 RESID 83 (G): C 174.555 174.555 174.560 -0.005 RESID 83 (G): CA 45.510 45.510 44.963 0.547 RESID 83 (G): H 8.030 8.030 8.016 0.014 RESID 84 (I): N 122.960 122.960 120.612 2.348 RESID 84 (I): HA 3.370 3.370 4.164 -0.794 RESID 84 (I): C 173.611 173.611 175.071 -1.460 RESID 84 (I): CA 61.700 61.700 61.436 0.264 RESID 84 (I): CB 37.610 37.610 39.057 -1.447 RESID 84 (I): H 7.850 7.850 7.904 -0.054 RESID 85 (Q): N 125.429 125.429 123.661 1.768 RESID 85 (Q): HA 3.880 3.880 3.884 -0.004 RESID 85 (Q): C 174.756 174.756 174.930 -0.174 RESID 85 (Q): CA 53.720 53.720 54.998 -1.278 RESID 85 (Q): CB 31.150 31.150 30.965 0.185 RESID 85 (Q): H 7.700 7.700 8.312 -0.612 RESID 86 (A): N 118.217 118.217 121.285 -3.068 RESID 86 (A): HA 3.800 3.800 4.119 -0.319 RESID 86 (A): C 177.201 177.201 177.284 -0.083 RESID 86 (A): CA 54.080 54.080 53.066 1.014 RESID 86 (A): CB 18.410 18.410 18.694 -0.284 RESID 86 (A): H 6.886 6.886 8.145 -1.259 RESID 87 (D): N 113.647 113.647 116.921 -3.274 RESID 87 (D): HA 4.420 4.420 4.546 -0.126 RESID 87 (D): C 176.218 176.218 175.133 1.085 RESID 87 (D): CA 54.060 54.060 53.610 0.450 RESID 87 (D): CB 39.600 39.600 40.759 -1.159 RESID 87 (D): H 8.223 8.223 8.087 0.136 RESID 88 (A): N 124.145 124.145 122.697 1.448 RESID 88 (A): HA 4.306 4.306 4.526 -0.220 RESID 88 (A): C 176.630 176.630 176.560 0.070 RESID 88 (A): CA 53.320 53.320 51.662 1.658 RESID 88 (A): CB 20.020 20.020 19.549 0.471 RESID 88 (A): H 7.941 7.941 7.101 0.840 RESID 89 (K): N 120.897 120.897 126.160 -5.263 RESID 89 (K): HA 4.826 4.826 4.666 0.160 RESID 89 (K): C 176.161 176.161 176.120 0.041 RESID 89 (K): CA 54.736 54.736 55.206 -0.470 RESID 89 (K): CB 32.390 32.390 32.530 -0.140 RESID 89 (K): H 8.500 8.500 8.533 -0.033 RESID 90 (L): N 122.960 122.960 124.260 -1.300 RESID 90 (L): HA 5.075 5.075 4.422 0.653 RESID 90 (L): C 176.394 176.394 177.146 -0.752 RESID 90 (L): CA 53.060 53.060 54.452 -1.392 RESID 90 (L): CB 44.850 44.850 43.065 1.785 RESID 90 (L): H 8.566 8.566 8.844 -0.278 RESID 91 (Q): N 119.538 119.538 115.948 3.590 RESID 91 (Q): HA 5.710 5.710 4.880 0.830 RESID 91 (Q): C 174.144 174.144 174.579 -0.435 RESID 91 (Q): CA 54.360 54.360 54.716 -0.356 RESID 91 (Q): CB 32.290 32.290 32.965 -0.674 RESID 91 (Q): H 9.060 9.060 8.107 0.953 RESID 92 (F): N 125.674 125.674 120.443 5.231 RESID 92 (F): HA 5.700 5.700 5.329 0.371 RESID 92 (F): C 174.537 174.537 174.238 0.299 RESID 92 (F): CA 54.190 54.190 55.898 -1.708 RESID 92 (F): CB 41.080 41.080 43.674 -2.594 RESID 92 (F): H 9.290 9.290 9.728 -0.438 RESID 93 (T): N 124.543 124.543 117.970 6.573 RESID 93 (T): HA 5.100 5.100 4.832 0.268 RESID 93 (T): C 180.164 180.164 171.955 8.209 RESID 93 (T): CA 58.830 58.830 58.899 -0.069 RESID 93 (T): CB 73.610 73.610 70.855 2.755 RESID 93 (T): H 8.945 8.945 9.794 -0.849 N HA C CA CB H RESID 3 (L): 0.144 0.462 0.496 -1.809 0.432 -0.309 RESID 4 (D): 2.661 -0.101 -1.084 0.008 -0.068 -0.112 RESID 5 (G): -2.300 ----- -2.291 -1.257 ----- -0.450 RESID 6 (I): -2.802 0.573 -1.538 -2.986 0.976 -0.253 RESID 7 (R): 5.854 -0.021 -0.458 -1.795 0.261 0.378 RESID 8 (M): 8.443 -0.779 0.394 2.049 -0.188 0.721 RESID 9 (P): ----- 0.009 -0.280 -1.511 0.844 ----- RESID 10 (D): 1.367 -0.185 0.205 0.295 -0.263 0.109 RESID 11 (G): 2.956 ----- -0.376 0.068 ----- 0.686 RESID 12 (C): -0.736 0.253 -0.573 -3.089 -0.294 -0.278 RESID 13 (Y): 0.718 0.132 1.209 0.018 -0.790 0.421 RESID 14 (A): 0.420 0.161 -0.415 0.052 -0.466 1.500 RESID 15 (D): -1.734 -0.106 -0.737 -0.852 -0.235 -0.440 RESID 16 (G): 2.420 ----- -0.177 -1.440 ----- -0.445 RESID 17 (T): -0.359 0.196 1.292 0.273 2.800 0.412 RESID 18 (W): -0.764 -0.145 0.458 -1.977 0.689 1.101 RESID 19 (E): -0.885 0.012 0.227 0.934 -0.958 0.245 RESID 20 (L): 7.370 0.148 -0.179 -0.226 -1.392 0.200 RESID 21 (S): 4.964 0.100 0.720 0.818 -0.813 0.300 RESID 22 (V): 3.000 -0.007 -0.845 0.452 -1.422 0.395 RESID 23 (H): 2.767 0.393 0.661 -0.249 -2.647 0.329 RESID 24 (V): 2.039 0.762 1.918 -6.935 -0.108 0.363 RESID 25 (T): 2.503 -0.353 2.182 4.368 -1.961 -0.346 RESID 27 (V): -3.736 0.410 ----- -8.565 -6.140 -0.232 RESID 28 (N): 1.422 -0.107 ----- -0.517 -0.916 -0.484 RESID 29 (R): -2.649 0.010 -0.587 0.145 2.338 -0.820 RESID 30 (D): 6.490 0.703 0.610 0.306 -0.385 0.341 RESID 31 (V): 5.255 -0.354 -0.008 0.407 -1.575 1.267 RESID 32 (T): 6.532 0.236 0.404 0.072 -0.964 0.201 RESID 33 (L): 1.884 -0.041 -1.285 -1.239 1.047 0.598 RESID 34 (R): -2.008 0.003 1.341 0.275 0.072 -0.368 RESID 35 (V): 0.062 -0.018 -0.563 -0.625 0.660 0.893 RESID 36 (T): -4.376 2.219 -0.423 -0.120 0.622 -1.580 RESID 37 (G): -0.424 ----- -1.019 -0.009 ----- 0.921 RESID 38 (E): -3.368 0.082 -0.324 -0.351 1.060 0.304 RESID 39 (V): -0.747 -0.026 -0.531 1.592 -1.192 -0.386 RESID 40 (H): -3.466 0.643 1.025 -1.486 0.389 -0.030 RESID 41 (I): -0.298 -0.268 1.234 -3.070 -3.729 0.245 RESID 42 (G): 2.566 ----- 0.556 -0.818 ----- 0.970 RESID 43 (G): 1.146 ----- 0.207 1.552 ----- -1.263 RESID 44 (V): -1.585 -0.525 -1.187 -0.307 -0.933 -0.795 RESID 45 (M): -1.348 -0.712 -1.234 0.412 0.429 0.186 RESID 46 (L): -3.712 -0.161 -0.104 0.412 0.766 -0.190 RESID 47 (K): -0.955 -0.236 -0.592 -1.307 0.291 -1.022 RESID 48 (L): -0.856 -0.746 -0.535 0.035 -0.527 0.418 RESID 49 (V): -3.673 -0.737 0.332 -0.739 -0.131 -1.369 RESID 50 (E): 1.060 -0.172 -0.299 -0.363 -0.087 -1.178 RESID 51 (K): -1.735 0.040 -1.295 -1.925 -0.167 0.004 RESID 52 (L): -0.130 -0.008 -0.453 0.155 0.205 -0.579 RESID 55 (K): ----- ----- 0.682 ----- ----- ----- RESID 56 (K): -0.702 -0.384 -2.913 -0.554 0.405 -0.817 RESID 57 (D): -3.897 0.741 0.625 -1.351 -0.444 -0.431 RESID 58 (W): 7.350 -0.160 0.436 -6.434 0.567 0.807 RESID 59 (S): 3.283 -0.360 -0.483 2.071 -0.028 0.404 RESID 60 (D): 0.748 ----- -0.276 ----- 1.620 0.482 RESID 61 (H): 4.884 -0.166 0.281 1.438 8.178 0.493 RESID 62 (A): 3.320 ----- 0.060 ----- -0.488 -0.799 RESID 63 (L): -1.761 0.591 -2.200 0.639 2.514 0.231 RESID 64 (W): -1.827 ----- -1.583 ----- 1.518 1.037 RESID 65 (W): 1.529 0.256 -1.967 -2.390 0.419 -0.179 RESID 66 (E): 0.793 -0.384 0.642 0.026 -0.065 0.434 RESID 67 (K): -0.715 0.015 -0.998 0.167 0.738 -0.099 RESID 68 (K): 7.067 -0.199 -1.052 -1.690 -0.614 0.604 RESID 69 (R): 5.230 -0.122 0.059 0.072 0.805 -0.577 RESID 70 (T): 0.763 1.749 -0.549 2.242 1.664 -0.549 RESID 71 (W): 7.420 -0.933 1.619 0.599 -2.679 0.540 RESID 72 (L): 2.695 -0.336 -0.766 -1.773 -3.769 0.759 RESID 73 (L): -4.912 -0.230 1.429 -0.514 -0.378 -1.435 RESID 74 (K): 1.295 0.085 -1.020 -1.996 -4.840 -0.053 RESID 75 (T): 0.943 -0.573 -0.835 0.402 -0.467 -0.846 RESID 76 (H): -1.927 ----- 1.785 ----- 0.353 0.471 RESID 77 (W): 4.264 ----- -0.076 ----- 1.109 0.076 RESID 78 (T): -5.908 0.665 -0.206 -4.054 1.013 -0.689 RESID 79 (L): -1.391 0.053 0.540 -0.450 -0.352 -0.634 RESID 80 (D): -0.536 0.049 0.373 0.322 -0.257 0.262 RESID 81 (K): 3.476 -0.205 0.338 -0.084 -0.367 0.004 RESID 82 (Y): -0.911 -0.144 0.309 1.623 1.483 -0.136 RESID 83 (G): 1.768 ----- -0.005 0.547 ----- 0.014 RESID 84 (I): 2.348 -0.794 -1.460 0.264 -1.447 -0.054 RESID 85 (Q): 1.768 -0.004 -0.174 -1.278 0.185 -0.612 RESID 86 (A): -3.068 -0.319 -0.083 1.014 -0.284 -1.259 RESID 87 (D): -3.274 -0.126 1.085 0.450 -1.159 0.136 RESID 88 (A): 1.448 -0.220 0.070 1.658 0.471 0.840 RESID 89 (K): -5.263 0.160 0.041 -0.470 -0.140 -0.033 RESID 90 (L): -1.300 0.653 -0.752 -1.392 1.785 -0.278 RESID 91 (Q): 3.590 0.830 -0.435 -0.356 -0.674 0.953 RESID 92 (F): 5.231 0.371 0.299 -1.708 -2.594 -0.438 RESID 93 (T): 6.573 0.268 8.209 -0.069 2.755 -0.849 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 87 Average Difference: -0.810 +/- 3.307 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 88 Average Difference: -0.033 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 87 Average Difference: 0.019 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.938 ppm Count: 83 Average Difference: 0.520 +/- 1.878 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 81 Average Difference: 0.096 +/- 1.770 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 87 Average Difference: 0.023 +/- 0.655 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.468 0.868 RESID 2 (A): HA 4.210 4.210 4.537 -0.327 RESID 2 (A): C 177.598 177.598 176.029 1.569 RESID 2 (A): CA 52.440 52.440 51.722 0.718 RESID 2 (A): CB 19.030 19.030 19.314 -0.284 RESID 2 (A): H 8.018 8.018 8.136 -0.118 RESID 3 (L): N 121.125 121.125 123.099 -1.974 RESID 3 (L): HA 4.210 4.210 4.114 0.096 RESID 3 (L): C 177.094 177.094 177.696 -0.602 RESID 3 (L): CA 55.320 55.320 56.601 -1.281 RESID 3 (L): CB 42.170 42.170 42.174 -0.004 RESID 3 (L): H 8.057 8.057 8.325 -0.268 RESID 4 (D): N 119.766 119.766 115.385 4.381 RESID 4 (D): HA 4.475 4.475 4.291 0.184 RESID 4 (D): C 176.509 176.509 176.449 0.060 RESID 4 (D): CA 54.550 54.550 55.264 -0.714 RESID 4 (D): CB 40.950 40.950 40.643 0.307 RESID 4 (D): H 8.145 8.145 8.405 -0.260 RESID 5 (G): N 108.440 108.440 104.917 3.523 RESID 5 (G): C 173.692 173.692 175.538 -1.846 RESID 5 (G): CA 45.310 45.310 45.086 0.224 RESID 5 (G): H 8.110 8.110 7.914 0.196 RESID 6 (I): N 119.766 119.766 122.676 -2.910 RESID 6 (I): HA 4.100 4.100 3.521 0.579 RESID 6 (I): C 175.525 175.525 177.107 -1.582 RESID 6 (I): CA 60.710 60.710 64.032 -3.322 RESID 6 (I): CB 38.430 38.430 37.304 1.126 RESID 6 (I): H 7.790 7.790 7.934 -0.144 RESID 7 (R): N 125.657 125.657 119.672 5.985 RESID 7 (R): HA 4.210 4.210 4.130 0.080 RESID 7 (R): C 175.810 175.810 176.799 -0.989 RESID 7 (R): CA 55.640 55.640 57.979 -2.339 RESID 7 (R): CB 30.990 30.990 30.221 0.769 RESID 7 (R): H 8.410 8.410 7.707 0.703 RESID 8 (M): N 123.598 123.598 115.375 8.223 RESID 8 (M): HA 4.210 4.210 5.002 -0.791 RESID 8 (M): C 174.950 174.950 174.384 0.566 RESID 8 (M): CA 55.330 55.330 53.938 1.392 RESID 8 (M): CB 31.730 31.730 32.843 -1.113 RESID 8 (M): H 8.495 8.495 7.826 0.669 RESID 9 (P): HA 4.290 4.290 4.315 -0.025 RESID 9 (P): C 176.228 176.228 176.589 -0.361 RESID 9 (P): CA 63.370 63.370 64.838 -1.468 RESID 9 (P): CB 31.820 31.820 30.730 1.091 RESID 10 (D): N 117.952 117.952 116.931 1.021 RESID 10 (D): HA 4.420 4.420 4.603 -0.183 RESID 10 (D): C 176.714 176.714 176.591 0.123 RESID 10 (D): CA 54.130 54.130 54.617 -0.487 RESID 10 (D): CB 40.430 40.430 39.953 0.477 RESID 10 (D): H 8.076 8.076 7.871 0.205 RESID 11 (G): N 108.663 108.663 105.598 3.065 RESID 11 (G): C 173.819 173.819 174.683 -0.864 RESID 11 (G): CA 45.300 45.300 45.125 0.175 RESID 11 (G): H 8.255 8.255 7.490 0.765 RESID 12 (C): N 118.179 118.179 118.833 -0.654 RESID 12 (C): HA 4.550 4.550 4.301 0.249 RESID 12 (C): C 174.073 174.073 174.556 -0.483 RESID 12 (C): CA 58.420 58.420 61.788 -3.368 RESID 12 (C): CB 28.400 28.400 28.590 -0.190 RESID 12 (C): H 7.850 7.850 8.272 -0.422 RESID 13 (Y): N 120.897 120.897 118.714 2.183 RESID 13 (Y): HA 4.550 4.550 4.555 -0.005 RESID 13 (Y): C 176.748 176.748 174.674 2.074 RESID 13 (Y): CA 58.470 58.470 57.290 1.180 RESID 13 (Y): CB 39.210 39.210 37.959 1.252 RESID 13 (Y): H 8.550 8.550 8.067 0.483 RESID 14 (A): N 124.750 124.750 124.214 0.536 RESID 14 (A): HA 4.190 4.190 3.819 0.371 RESID 14 (A): C 177.181 177.181 177.002 0.179 RESID 14 (A): CA 53.530 53.530 53.425 0.105 RESID 14 (A): CB 18.630 18.630 18.130 0.500 RESID 14 (A): H 8.615 8.615 8.122 0.493 RESID 15 (D): N 117.500 117.500 119.898 -2.398 RESID 15 (D): HA 4.480 4.480 4.271 0.209 RESID 15 (D): C 176.708 176.708 177.052 -0.344 RESID 15 (D): CA 53.500 53.500 55.300 -1.800 RESID 15 (D): CB 40.730 40.730 41.068 -0.338 RESID 15 (D): H 7.960 7.960 8.191 -0.231 RESID 16 (G): N 108.891 108.891 107.974 0.917 RESID 16 (G): C 174.373 174.373 173.469 0.904 RESID 16 (G): CA 45.370 45.370 46.034 -0.664 RESID 16 (G): H 8.344 8.344 8.814 -0.470 RESID 17 (T): N 110.929 110.929 109.257 1.672 RESID 17 (T): HA 4.640 4.640 4.574 0.066 RESID 17 (T): C 173.620 173.620 172.812 0.808 RESID 17 (T): CA 60.540 60.540 60.093 0.448 RESID 17 (T): CB 72.100 72.100 71.243 0.857 RESID 17 (T): H 7.850 7.850 7.436 0.414 RESID 18 (W): N 117.728 117.728 117.913 -0.185 RESID 18 (W): HA 4.945 4.945 4.966 -0.021 RESID 18 (W): C 174.164 174.164 174.086 0.078 RESID 18 (W): CA 54.620 54.620 56.818 -2.198 RESID 18 (W): CB 30.650 30.650 30.172 0.478 RESID 18 (W): H 8.640 8.640 7.538 1.102 RESID 19 (E): N 117.728 117.728 118.813 -1.085 RESID 19 (E): HA 4.851 4.851 4.861 -0.010 RESID 19 (E): C 174.786 174.786 174.515 0.271 RESID 19 (E): CA 55.710 55.710 54.829 0.881 RESID 19 (E): CB 31.500 31.500 32.465 -0.965 RESID 19 (E): H 8.744 8.744 8.495 0.249 RESID 20 (L): N 126.668 126.668 119.267 7.401 RESID 20 (L): HA 4.880 4.880 4.694 0.186 RESID 20 (L): C 175.123 175.123 175.256 -0.133 RESID 20 (L): CA 53.252 53.252 53.415 -0.163 RESID 20 (L): CB 45.280 45.280 46.596 -1.316 RESID 20 (L): H 8.980 8.980 8.807 0.173 RESID 21 (S): N 121.804 121.804 116.797 5.007 RESID 21 (S): HA 4.894 4.894 4.791 0.103 RESID 21 (S): C 173.483 173.483 172.712 0.771 RESID 21 (S): CA 57.880 57.880 57.224 0.656 RESID 21 (S): CB 63.920 63.920 64.663 -0.743 RESID 21 (S): H 8.785 8.785 8.423 0.362 RESID 22 (V): N 125.881 125.881 122.785 3.096 RESID 22 (V): HA 4.370 4.370 4.385 -0.015 RESID 22 (V): C 173.953 173.953 174.474 -0.521 RESID 22 (V): CA 60.440 60.440 60.413 0.027 RESID 22 (V): CB 34.350 34.350 35.296 -0.946 RESID 22 (V): H 8.865 8.865 8.304 0.561 RESID 23 (H): N 126.560 126.560 122.946 3.614 RESID 23 (H): HA 5.220 5.220 4.773 0.447 RESID 23 (H): C 174.596 174.596 174.450 0.146 RESID 23 (H): CA 55.250 55.250 55.472 -0.222 RESID 23 (H): CB 30.550 30.550 32.698 -2.148 RESID 23 (H): H 8.810 8.810 8.508 0.302 RESID 24 (V): N 130.587 130.587 128.455 2.132 RESID 24 (V): HA 5.230 5.230 4.622 0.608 RESID 24 (V): C 177.426 177.426 175.238 2.188 RESID 24 (V): CA 55.530 55.530 62.142 -6.612 RESID 24 (V): CB 31.040 31.040 31.761 -0.721 RESID 24 (V): H 9.043 9.043 8.790 0.253 RESID 25 (T): N 122.484 122.484 121.864 0.620 RESID 25 (T): HA 3.970 3.970 4.355 -0.385 RESID 25 (T): C 177.437 177.437 175.149 2.288 RESID 25 (T): CA 66.470 66.470 63.644 2.826 RESID 25 (T): CB 68.220 68.220 70.280 -2.060 RESID 25 (T): H 8.245 8.245 8.387 -0.142 RESID 27 (V): N 114.090 114.090 116.900 -2.810 RESID 27 (V): HA 4.500 4.500 4.267 0.233 RESID 27 (V): CA 54.220 54.220 62.519 -8.299 RESID 27 (V): CB 27.060 27.060 33.757 -6.697 RESID 27 (V): H 6.977 6.977 7.416 -0.439 RESID 28 (N): N 116.829 116.829 116.681 0.148 RESID 28 (N): HA 4.299 4.299 4.467 -0.168 RESID 28 (N): CA 53.650 53.650 54.179 -0.529 RESID 28 (N): CB 37.110 37.110 38.156 -1.046 RESID 28 (N): H 7.897 7.897 8.420 -0.523 RESID 29 (R): N 114.310 114.310 117.431 -3.121 RESID 29 (R): HA 4.700 4.700 4.600 0.100 RESID 29 (R): C 173.347 173.347 174.200 -0.853 RESID 29 (R): CA 54.900 54.900 54.917 -0.017 RESID 29 (R): CB 34.700 34.700 31.863 2.837 RESID 29 (R): H 6.787 6.787 7.647 -0.860 RESID 30 (D): N 124.071 124.071 117.828 6.243 RESID 30 (D): HA 5.475 5.475 4.666 0.809 RESID 30 (D): C 175.354 175.354 174.632 0.722 RESID 30 (D): CA 53.660 53.660 53.427 0.233 RESID 30 (D): CB 42.260 42.260 42.119 0.141 RESID 30 (D): H 8.760 8.760 8.385 0.375 RESID 31 (V): N 123.300 123.300 118.862 4.438 RESID 31 (V): HA 4.270 4.270 4.548 -0.278 RESID 31 (V): C 174.203 174.203 174.326 -0.123 RESID 31 (V): CA 60.700 60.700 60.135 0.565 RESID 31 (V): CB 34.620 34.620 36.051 -1.431 RESID 31 (V): H 9.187 9.187 7.809 1.378 RESID 32 (T): N 119.766 119.766 113.239 6.527 RESID 32 (T): HA 5.095 5.095 4.831 0.264 RESID 32 (T): C 173.547 173.547 173.133 0.414 RESID 32 (T): CA 60.550 60.550 59.995 0.555 RESID 32 (T): CB 70.170 70.170 71.059 -0.889 RESID 32 (T): H 8.360 8.360 8.093 0.267 RESID 33 (L): N 124.522 124.522 122.715 1.807 RESID 33 (L): HA 4.590 4.590 4.660 -0.070 RESID 33 (L): C 174.691 174.691 175.815 -1.124 RESID 33 (L): CA 52.580 52.580 53.768 -1.188 RESID 33 (L): CB 45.410 45.410 44.456 0.954 RESID 33 (L): H 8.750 8.750 8.161 0.589 RESID 34 (R): N 122.712 122.712 124.563 -1.851 RESID 34 (R): HA 4.680 4.680 4.689 -0.009 RESID 34 (R): C 175.700 175.700 174.480 1.220 RESID 34 (R): CA 55.420 55.420 55.388 0.032 RESID 34 (R): CB 29.500 29.500 29.635 -0.135 RESID 34 (R): H 8.345 8.345 8.754 -0.409 RESID 35 (V): N 117.728 117.728 118.034 -0.306 RESID 35 (V): HA 4.465 4.465 4.532 -0.067 RESID 35 (V): C 173.184 173.184 173.673 -0.489 RESID 35 (V): CA 58.670 58.670 59.285 -0.615 RESID 35 (V): CB 36.050 36.050 35.515 0.535 RESID 35 (V): H 8.640 8.640 7.798 0.842 RESID 36 (T): N 104.359 104.359 109.910 -5.551 RESID 36 (T): HA 4.660 4.660 2.400 2.260 RESID 36 (T): C 174.862 174.862 175.501 -0.639 RESID 36 (T): CA 59.010 59.010 59.260 -0.250 RESID 36 (T): CB 71.570 71.570 71.061 0.509 RESID 36 (T): H 6.220 6.220 7.939 -1.719 RESID 37 (G): N 105.946 105.946 107.171 -1.225 RESID 37 (G): C 173.394 173.394 174.551 -1.157 RESID 37 (G): CA 46.830 46.830 46.719 0.111 RESID 37 (G): H 9.160 9.160 8.639 0.521 RESID 38 (E): N 113.875 113.875 117.583 -3.708 RESID 38 (E): HA 4.290 4.290 4.242 0.048 RESID 38 (E): C 176.167 176.167 176.445 -0.278 RESID 38 (E): CA 55.500 55.500 55.994 -0.494 RESID 38 (E): CB 30.950 30.950 29.687 1.263 RESID 38 (E): H 7.500 7.500 7.314 0.186 RESID 39 (V): N 121.577 121.577 122.272 -0.695 RESID 39 (V): HA 3.820 3.820 3.899 -0.079 RESID 39 (V): C 174.651 174.651 175.092 -0.441 RESID 39 (V): CA 63.920 63.920 62.254 1.666 RESID 39 (V): CB 31.590 31.590 32.633 -1.043 RESID 39 (V): H 7.260 7.260 7.534 -0.274 RESID 40 (H): N 123.391 123.391 125.508 -2.117 RESID 40 (H): HA 5.212 5.212 4.682 0.530 RESID 40 (H): C 177.440 177.440 176.202 1.238 RESID 40 (H): CA 54.660 54.660 56.626 -1.966 RESID 40 (H): CB 30.910 30.910 31.234 -0.324 RESID 40 (H): H 8.285 8.285 8.404 -0.119 RESID 41 (I): N 124.071 124.071 124.278 -0.207 RESID 41 (I): HA 3.530 3.530 3.862 -0.332 RESID 41 (I): C 178.941 178.941 177.596 1.345 RESID 41 (I): CA 62.330 62.330 65.561 -3.231 RESID 41 (I): CB 34.230 34.230 37.899 -3.669 RESID 41 (I): H 8.863 8.863 8.479 0.384 RESID 42 (G): N 106.853 106.853 104.344 2.509 RESID 42 (G): C 175.669 175.669 175.245 0.424 RESID 42 (G): CA 45.320 45.320 46.229 -0.909 RESID 42 (G): H 9.720 9.720 8.800 0.920 RESID 43 (G): N 109.571 109.571 109.101 0.470 RESID 43 (G): C 175.847 175.847 175.334 0.513 RESID 43 (G): CA 47.000 47.000 45.454 1.546 RESID 43 (G): H 6.950 6.950 8.248 -1.298 RESID 44 (V): N 123.163 123.163 124.819 -1.656 RESID 44 (V): HA 3.115 3.115 3.572 -0.457 RESID 44 (V): C 176.804 176.804 177.865 -1.061 RESID 44 (V): CA 66.660 66.660 67.340 -0.679 RESID 44 (V): CB 30.730 30.730 32.111 -1.381 RESID 44 (V): H 7.860 7.860 8.682 -0.822 RESID 45 (M): N 115.913 115.913 117.716 -1.803 RESID 45 (M): HA 3.410 3.410 4.125 -0.715 RESID 45 (M): C 176.881 176.881 178.198 -1.317 RESID 45 (M): CA 59.830 59.830 59.593 0.237 RESID 45 (M): CB 32.310 32.310 31.828 0.482 RESID 45 (M): H 7.940 7.940 7.921 0.019 RESID 46 (L): N 118.291 118.291 121.495 -3.204 RESID 46 (L): HA 3.940 3.940 4.167 -0.227 RESID 46 (L): C 179.178 179.178 179.329 -0.151 RESID 46 (L): CA 58.500 58.500 58.131 0.369 RESID 46 (L): CB 41.930 41.930 41.193 0.737 RESID 46 (L): H 7.550 7.550 7.715 -0.165 RESID 47 (K): N 118.142 118.142 119.500 -1.358 RESID 47 (K): HA 3.870 3.870 4.165 -0.295 RESID 47 (K): C 178.616 178.616 179.283 -0.667 RESID 47 (K): CA 57.980 57.980 59.172 -1.192 RESID 47 (K): CB 32.320 32.320 32.096 0.224 RESID 47 (K): H 7.665 7.665 8.666 -1.001 RESID 48 (L): N 119.385 119.385 120.439 -1.054 RESID 48 (L): HA 3.570 3.570 4.279 -0.709 RESID 48 (L): C 177.405 177.405 177.850 -0.445 RESID 48 (L): CA 57.790 57.790 57.759 0.031 RESID 48 (L): CB 41.590 41.590 42.154 -0.564 RESID 48 (L): H 7.975 7.975 7.887 0.088 RESID 49 (V): N 116.141 116.141 119.810 -3.669 RESID 49 (V): HA 2.990 2.990 3.638 -0.648 RESID 49 (V): C 178.564 178.564 178.135 0.429 RESID 49 (V): CA 66.310 66.310 66.870 -0.560 RESID 49 (V): CB 31.300 31.300 31.331 -0.031 RESID 49 (V): H 7.615 7.615 8.976 -1.361 RESID 50 (E): N 118.631 118.631 117.391 1.240 RESID 50 (E): HA 3.965 3.965 4.103 -0.138 RESID 50 (E): C 178.030 178.030 178.242 -0.212 RESID 50 (E): CA 58.500 58.500 58.780 -0.280 RESID 50 (E): CB 29.610 29.610 29.699 -0.089 RESID 50 (E): H 7.575 7.575 8.723 -1.148 RESID 51 (K): N 117.053 117.053 118.348 -1.295 RESID 51 (K): HA 4.130 4.130 4.100 0.030 RESID 51 (K): C 176.956 176.956 177.851 -0.895 RESID 51 (K): CA 56.660 56.660 57.946 -1.286 RESID 51 (K): CB 32.660 32.660 32.883 -0.223 RESID 51 (K): H 7.490 7.490 7.516 -0.026 RESID 52 (L): N 119.460 119.460 119.921 -0.461 RESID 52 (L): HA 4.122 4.122 4.056 0.066 RESID 52 (L): C 176.645 176.645 176.664 -0.019 RESID 52 (L): CA 56.660 56.660 55.941 0.719 RESID 52 (L): CB 42.700 42.700 42.524 0.176 RESID 52 (L): H 7.470 7.470 7.903 -0.433 RESID 55 (K): C 175.670 175.670 175.116 0.554 RESID 56 (K): N 122.430 122.430 122.592 -0.162 RESID 56 (K): HA 4.030 4.030 4.184 -0.154 RESID 56 (K): C 172.850 172.850 175.192 -2.342 RESID 56 (K): CA 54.530 54.530 56.087 -1.557 RESID 56 (K): CB 34.440 34.440 33.062 1.378 RESID 56 (K): H 7.245 7.245 8.196 -0.951 RESID 57 (D): N 118.867 118.867 123.915 -5.048 RESID 57 (D): HA 4.530 4.530 4.210 0.320 RESID 57 (D): C 176.710 176.710 173.997 2.713 RESID 57 (D): CA 52.500 52.500 52.842 -0.342 RESID 57 (D): CB 40.320 40.320 43.702 -3.382 RESID 57 (D): H 7.867 7.867 8.111 -0.244 RESID 58 (W): N 128.827 128.827 120.937 7.890 RESID 58 (W): HA 4.540 4.540 4.738 -0.198 RESID 58 (W): C 178.390 178.390 175.735 2.655 RESID 58 (W): CA 52.860 52.860 57.624 -4.764 RESID 58 (W): CB 29.420 29.420 30.020 -0.600 RESID 58 (W): H 8.790 8.790 7.757 1.033 RESID 59 (S): N 117.724 117.724 114.951 2.773 RESID 59 (S): HA 4.143 4.143 4.382 -0.239 RESID 59 (S): C 174.471 174.471 174.619 -0.148 RESID 59 (S): CA 62.350 62.350 59.911 2.439 RESID 59 (S): CB 63.110 63.110 63.429 -0.320 RESID 59 (S): H 8.637 8.637 8.090 0.547 RESID 60 (D): N 121.042 121.042 120.359 0.683 RESID 60 (D): C 176.206 176.206 176.013 0.193 RESID 60 (D): CB 42.560 42.560 41.015 1.545 RESID 60 (D): H 8.895 8.895 7.983 0.912 RESID 61 (H): N 121.519 121.519 117.038 4.481 RESID 61 (H): HA 4.490 4.490 4.430 0.060 RESID 61 (H): C 174.546 174.546 173.710 0.836 RESID 61 (H): CA 57.940 57.940 55.064 2.876 RESID 61 (H): CB 39.410 39.410 30.939 8.471 RESID 61 (H): H 7.958 7.958 7.241 0.717 RESID 62 (A): N 122.256 122.256 118.375 3.881 RESID 62 (A): C 175.294 175.294 174.603 0.691 RESID 62 (A): CB 22.470 22.470 22.232 0.238 RESID 62 (A): H 8.575 8.575 8.491 0.084 RESID 63 (L): N 118.904 118.904 119.886 -0.982 RESID 63 (L): HA 5.654 5.654 4.896 0.758 RESID 63 (L): C 174.445 174.445 176.315 -1.870 RESID 63 (L): CA 53.930 53.930 53.046 0.884 RESID 63 (L): CB 44.300 44.300 42.756 1.544 RESID 63 (L): H 9.150 9.150 8.667 0.483 RESID 64 (W): N 125.367 125.367 127.015 -1.648 RESID 64 (W): C 174.010 174.010 174.899 -0.889 RESID 64 (W): CB 32.210 32.210 30.133 2.077 RESID 64 (W): H 9.590 9.590 8.581 1.009 RESID 65 (W): N 129.982 129.982 130.115 -0.133 RESID 65 (W): HA 4.980 4.980 4.895 0.085 RESID 65 (W): C 174.335 174.335 176.162 -1.827 RESID 65 (W): CA 51.440 51.440 55.067 -3.627 RESID 65 (W): CB 30.490 30.490 30.680 -0.190 RESID 65 (W): H 8.277 8.277 9.183 -0.906 RESID 66 (E): N 129.112 129.112 126.207 2.905 RESID 66 (E): HA 3.300 3.300 3.685 -0.385 RESID 66 (E): C 178.595 178.595 177.276 1.319 RESID 66 (E): CA 59.920 59.920 58.903 1.017 RESID 66 (E): CB 29.060 29.060 28.834 0.226 RESID 66 (E): H 8.969 8.969 9.042 -0.073 RESID 67 (K): N 117.492 117.492 119.902 -2.410 RESID 67 (K): HA 3.702 3.702 3.414 0.288 RESID 67 (K): C 176.361 176.361 177.131 -0.770 RESID 67 (K): CA 58.660 58.660 58.166 0.494 RESID 67 (K): CB 32.020 32.020 31.118 0.902 RESID 67 (K): H 7.860 7.860 7.548 0.312 RESID 68 (K): N 121.233 121.233 113.658 7.575 RESID 68 (K): HA 3.935 3.935 4.364 -0.428 RESID 68 (K): C 174.183 174.183 175.363 -1.180 RESID 68 (K): CA 53.400 53.400 55.434 -2.034 RESID 68 (K): CB 32.200 32.200 34.072 -1.871 RESID 68 (K): H 7.500 7.500 7.171 0.329 RESID 69 (R): N 121.125 121.125 118.084 3.041 RESID 69 (R): HA 2.890 2.890 4.105 -1.215 RESID 69 (R): C 173.984 173.984 175.109 -1.125 RESID 69 (R): CA 56.316 56.316 56.814 -0.498 RESID 69 (R): CB 27.090 27.090 26.998 0.092 RESID 69 (R): H 7.500 7.500 7.765 -0.265 RESID 70 (T): N 110.478 110.478 113.732 -3.254 RESID 70 (T): HA 4.650 4.650 4.486 0.164 RESID 70 (T): C 171.846 171.846 172.272 -0.426 RESID 70 (T): CA 61.630 61.630 60.931 0.699 RESID 70 (T): CB 72.210 72.210 71.359 0.851 RESID 70 (T): H 6.280 6.280 7.659 -1.379 RESID 71 (W): N 127.244 127.244 122.951 4.293 RESID 71 (W): HA 4.750 4.750 5.492 -0.742 RESID 71 (W): C 177.303 177.303 176.351 0.952 RESID 71 (W): CA 56.240 56.240 55.077 1.163 RESID 71 (W): CB 30.500 30.500 30.561 -0.060 RESID 71 (W): H 8.795 8.795 8.511 0.284 RESID 72 (L): N 125.202 125.202 122.165 3.037 RESID 72 (L): HA 4.500 4.500 4.857 -0.357 RESID 72 (L): C 175.667 175.667 175.972 -0.305 RESID 72 (L): CA 52.510 52.510 54.245 -1.735 RESID 72 (L): CB 38.240 38.240 41.944 -3.704 RESID 72 (L): H 9.175 9.175 8.227 0.948 RESID 73 (L): N 119.170 119.170 123.748 -4.578 RESID 73 (L): HA 4.380 4.380 4.572 -0.192 RESID 73 (L): C 178.139 178.139 176.711 1.428 RESID 73 (L): CA 54.700 54.700 54.967 -0.267 RESID 73 (L): CB 42.170 42.170 42.507 -0.337 RESID 73 (L): H 7.280 7.280 8.641 -1.361 RESID 74 (K): N 119.766 119.766 118.566 1.200 RESID 74 (K): HA 4.435 4.435 4.289 0.146 RESID 74 (K): C 176.601 176.601 177.137 -0.536 RESID 74 (K): CA 54.660 54.660 56.731 -2.071 RESID 74 (K): CB 28.540 28.540 32.837 -4.298 RESID 74 (K): H 7.865 7.865 7.827 0.038 RESID 75 (T): N 115.636 115.636 114.190 1.446 RESID 75 (T): HA 3.800 3.800 4.403 -0.603 RESID 75 (T): C 174.806 174.806 176.140 -1.334 RESID 75 (T): CA 64.650 64.650 64.249 0.401 RESID 75 (T): CB 68.260 68.260 68.942 -0.682 RESID 75 (T): H 7.910 7.910 8.603 -0.693 RESID 76 (H): N 116.767 116.767 120.708 -3.941 RESID 76 (H): C 176.370 176.370 174.641 1.729 RESID 76 (H): CB 30.210 30.210 29.503 0.707 RESID 76 (H): H 8.965 8.965 8.629 0.336 RESID 77 (W): N 123.905 123.905 119.031 4.874 RESID 77 (W): C 175.584 175.584 175.245 0.339 RESID 77 (W): CB 30.390 30.390 27.797 2.592 RESID 77 (W): H 7.635 7.635 7.577 0.058 RESID 78 (T): N 108.440 108.440 115.021 -6.581 RESID 78 (T): HA 4.900 4.900 4.246 0.654 RESID 78 (T): C 175.691 175.691 176.286 -0.595 RESID 78 (T): CA 59.500 59.500 63.778 -4.278 RESID 78 (T): CB 70.600 70.600 69.640 0.960 RESID 78 (T): H 7.030 7.030 7.882 -0.852 RESID 79 (L): N 119.766 119.766 120.807 -1.041 RESID 79 (L): HA 4.040 4.040 4.298 -0.258 RESID 79 (L): C 179.734 179.734 179.295 0.439 RESID 79 (L): CA 58.750 58.750 58.044 0.706 RESID 79 (L): CB 40.450 40.450 40.263 0.187 RESID 79 (L): H 8.045 8.045 8.910 -0.865 RESID 80 (D): N 118.407 118.407 118.919 -0.512 RESID 80 (D): HA 4.440 4.440 4.388 0.052 RESID 80 (D): C 179.152 179.152 178.179 0.973 RESID 80 (D): CA 57.320 57.320 57.075 0.245 RESID 80 (D): CB 40.320 40.320 40.692 -0.372 RESID 80 (D): H 8.935 8.935 8.851 0.084 RESID 81 (K): N 123.300 123.300 118.829 4.471 RESID 81 (K): HA 3.700 3.700 3.929 -0.229 RESID 81 (K): C 178.721 178.721 177.945 0.776 RESID 81 (K): CA 59.020 59.020 59.001 0.019 RESID 81 (K): CB 31.640 31.640 32.043 -0.403 RESID 81 (K): H 8.055 8.055 8.178 -0.123 RESID 82 (Y): N 115.690 115.690 117.161 -1.471 RESID 82 (Y): HA 4.580 4.580 4.212 0.368 RESID 82 (Y): C 176.164 176.164 175.553 0.611 RESID 82 (Y): CA 61.750 61.750 58.977 2.773 RESID 82 (Y): CB 40.750 40.750 39.051 1.698 RESID 82 (Y): H 7.730 7.730 7.477 0.253 RESID 83 (G): N 108.212 108.212 106.295 1.917 RESID 83 (G): C 174.555 174.555 174.505 0.050 RESID 83 (G): CA 45.510 45.510 44.940 0.570 RESID 83 (G): H 8.030 8.030 7.629 0.401 RESID 84 (I): N 122.960 122.960 120.261 2.699 RESID 84 (I): HA 3.370 3.370 4.260 -0.889 RESID 84 (I): C 173.611 173.611 175.118 -1.507 RESID 84 (I): CA 61.700 61.700 60.918 0.782 RESID 84 (I): CB 37.610 37.610 39.586 -1.976 RESID 84 (I): H 7.850 7.850 7.979 -0.129 RESID 85 (Q): N 125.429 125.429 123.936 1.493 RESID 85 (Q): HA 3.880 3.880 4.027 -0.147 RESID 85 (Q): C 174.756 174.756 175.054 -0.298 RESID 85 (Q): CA 53.720 53.720 54.847 -1.127 RESID 85 (Q): CB 31.150 31.150 30.731 0.419 RESID 85 (Q): H 7.700 7.700 8.210 -0.510 RESID 86 (A): N 118.217 118.217 120.904 -2.687 RESID 86 (A): HA 3.800 3.800 4.114 -0.314 RESID 86 (A): C 177.201 177.201 177.184 0.017 RESID 86 (A): CA 54.080 54.080 53.222 0.858 RESID 86 (A): CB 18.410 18.410 18.532 -0.122 RESID 86 (A): H 6.886 6.886 8.054 -1.168 RESID 87 (D): N 113.647 113.647 116.992 -3.345 RESID 87 (D): HA 4.420 4.420 4.544 -0.124 RESID 87 (D): C 176.218 176.218 175.165 1.053 RESID 87 (D): CA 54.060 54.060 53.567 0.493 RESID 87 (D): CB 39.600 39.600 40.781 -1.181 RESID 87 (D): H 8.223 8.223 8.065 0.158 RESID 88 (A): N 124.145 124.145 122.791 1.354 RESID 88 (A): HA 4.306 4.306 4.664 -0.358 RESID 88 (A): C 176.630 176.630 176.302 0.328 RESID 88 (A): CA 53.320 53.320 51.600 1.720 RESID 88 (A): CB 20.020 20.020 19.514 0.506 RESID 88 (A): H 7.941 7.941 7.079 0.862 RESID 89 (K): N 120.897 120.897 125.908 -5.011 RESID 89 (K): HA 4.826 4.826 4.510 0.316 RESID 89 (K): C 176.161 176.161 175.923 0.238 RESID 89 (K): CA 54.736 54.736 54.951 -0.215 RESID 89 (K): CB 32.390 32.390 32.325 0.065 RESID 89 (K): H 8.500 8.500 8.531 -0.031 RESID 90 (L): N 122.960 122.960 124.936 -1.976 RESID 90 (L): HA 5.075 5.075 3.934 1.141 RESID 90 (L): C 176.394 176.394 176.062 0.332 RESID 90 (L): CA 53.060 53.060 54.361 -1.301 RESID 90 (L): CB 44.850 44.850 42.969 1.881 RESID 90 (L): H 8.566 8.566 8.482 0.084 RESID 91 (Q): N 119.538 119.538 114.518 5.020 RESID 91 (Q): HA 5.710 5.710 4.839 0.871 RESID 91 (Q): C 174.144 174.144 174.549 -0.405 RESID 91 (Q): CA 54.360 54.360 54.478 -0.118 RESID 91 (Q): CB 32.290 32.290 32.717 -0.427 RESID 91 (Q): H 9.060 9.060 7.793 1.267 RESID 92 (F): N 125.674 125.674 120.213 5.461 RESID 92 (F): HA 5.700 5.700 5.375 0.325 RESID 92 (F): C 174.537 174.537 174.057 0.480 RESID 92 (F): CA 54.190 54.190 56.535 -2.345 RESID 92 (F): CB 41.080 41.080 43.709 -2.629 RESID 92 (F): H 9.290 9.290 9.741 -0.451 RESID 93 (T): N 124.543 124.543 117.468 7.075 RESID 93 (T): HA 5.100 5.100 5.029 0.071 RESID 93 (T): C 180.164 180.164 172.035 8.129 RESID 93 (T): CA 58.830 58.830 59.361 -0.531 RESID 93 (T): CB 73.610 73.610 71.445 2.165 RESID 93 (T): H 8.945 8.945 8.589 0.356 N HA C CA CB H RESID 3 (L): -1.974 0.096 -0.602 -1.281 -0.004 -0.268 RESID 4 (D): 4.381 0.184 0.060 -0.714 0.307 -0.260 RESID 5 (G): 3.523 ----- -1.846 0.224 ----- 0.196 RESID 6 (I): -2.910 0.579 -1.582 -3.322 1.126 -0.144 RESID 7 (R): 5.985 0.080 -0.989 -2.339 0.769 0.703 RESID 8 (M): 8.223 -0.791 0.566 1.392 -1.113 0.669 RESID 9 (P): ----- -0.025 -0.361 -1.468 1.091 ----- RESID 10 (D): 1.021 -0.183 0.123 -0.487 0.477 0.205 RESID 11 (G): 3.065 ----- -0.864 0.175 ----- 0.765 RESID 12 (C): -0.654 0.249 -0.483 -3.368 -0.190 -0.422 RESID 13 (Y): 2.183 -0.005 2.074 1.180 1.252 0.483 RESID 14 (A): 0.536 0.371 0.179 0.105 0.500 0.493 RESID 15 (D): -2.398 0.209 -0.344 -1.800 -0.338 -0.231 RESID 16 (G): 0.917 ----- 0.904 -0.664 ----- -0.470 RESID 17 (T): 1.672 0.066 0.808 0.448 0.857 0.414 RESID 18 (W): -0.185 -0.021 0.078 -2.198 0.478 1.102 RESID 19 (E): -1.085 -0.010 0.271 0.881 -0.965 0.249 RESID 20 (L): 7.401 0.186 -0.133 -0.163 -1.316 0.173 RESID 21 (S): 5.007 0.103 0.771 0.656 -0.743 0.362 RESID 22 (V): 3.096 -0.015 -0.521 0.027 -0.946 0.561 RESID 23 (H): 3.614 0.447 0.146 -0.222 -2.148 0.302 RESID 24 (V): 2.132 0.608 2.188 -6.612 -0.721 0.253 RESID 25 (T): 0.620 -0.385 2.288 2.826 -2.060 -0.142 RESID 27 (V): -2.810 0.233 ----- -8.299 -6.697 -0.439 RESID 28 (N): 0.148 -0.168 ----- -0.529 -1.046 -0.523 RESID 29 (R): -3.121 0.100 -0.853 -0.017 2.837 -0.860 RESID 30 (D): 6.243 0.809 0.722 0.233 0.141 0.375 RESID 31 (V): 4.438 -0.278 -0.123 0.565 -1.431 1.378 RESID 32 (T): 6.527 0.264 0.414 0.555 -0.889 0.267 RESID 33 (L): 1.807 -0.070 -1.124 -1.188 0.954 0.589 RESID 34 (R): -1.851 -0.009 1.220 0.032 -0.135 -0.409 RESID 35 (V): -0.306 -0.067 -0.489 -0.615 0.535 0.842 RESID 36 (T): -5.551 2.260 -0.639 -0.250 0.509 -1.719 RESID 37 (G): -1.225 ----- -1.157 0.111 ----- 0.521 RESID 38 (E): -3.708 0.048 -0.278 -0.494 1.263 0.186 RESID 39 (V): -0.695 -0.079 -0.441 1.666 -1.043 -0.274 RESID 40 (H): -2.117 0.530 1.238 -1.966 -0.324 -0.119 RESID 41 (I): -0.207 -0.332 1.345 -3.231 -3.669 0.384 RESID 42 (G): 2.509 ----- 0.424 -0.909 ----- 0.920 RESID 43 (G): 0.470 ----- 0.513 1.546 ----- -1.298 RESID 44 (V): -1.656 -0.457 -1.061 -0.679 -1.381 -0.822 RESID 45 (M): -1.803 -0.715 -1.317 0.237 0.482 0.019 RESID 46 (L): -3.204 -0.227 -0.151 0.369 0.737 -0.165 RESID 47 (K): -1.358 -0.295 -0.667 -1.192 0.224 -1.001 RESID 48 (L): -1.054 -0.709 -0.445 0.031 -0.564 0.088 RESID 49 (V): -3.669 -0.648 0.429 -0.560 -0.031 -1.361 RESID 50 (E): 1.240 -0.138 -0.212 -0.280 -0.089 -1.148 RESID 51 (K): -1.295 0.030 -0.895 -1.286 -0.223 -0.026 RESID 52 (L): -0.461 0.066 -0.019 0.719 0.176 -0.433 RESID 55 (K): ----- ----- 0.554 ----- ----- ----- RESID 56 (K): -0.162 -0.154 -2.342 -1.557 1.378 -0.951 RESID 57 (D): -5.048 0.320 2.713 -0.342 -3.382 -0.244 RESID 58 (W): 7.890 -0.198 2.655 -4.764 -0.600 1.033 RESID 59 (S): 2.773 -0.239 -0.148 2.439 -0.320 0.547 RESID 60 (D): 0.683 ----- 0.193 ----- 1.545 0.912 RESID 61 (H): 4.481 0.060 0.836 2.876 8.471 0.717 RESID 62 (A): 3.881 ----- 0.691 ----- 0.238 0.084 RESID 63 (L): -0.982 0.758 -1.870 0.884 1.544 0.483 RESID 64 (W): -1.648 ----- -0.889 ----- 2.077 1.009 RESID 65 (W): -0.133 0.085 -1.827 -3.627 -0.190 -0.906 RESID 66 (E): 2.905 -0.385 1.319 1.017 0.226 -0.073 RESID 67 (K): -2.410 0.288 -0.770 0.494 0.902 0.312 RESID 68 (K): 7.575 -0.428 -1.180 -2.034 -1.871 0.329 RESID 69 (R): 3.041 -1.215 -1.125 -0.498 0.092 -0.265 RESID 70 (T): -3.254 0.164 -0.426 0.699 0.851 -1.379 RESID 71 (W): 4.293 -0.742 0.952 1.163 -0.060 0.284 RESID 72 (L): 3.037 -0.357 -0.305 -1.735 -3.704 0.948 RESID 73 (L): -4.578 -0.192 1.428 -0.267 -0.337 -1.361 RESID 74 (K): 1.200 0.146 -0.536 -2.071 -4.298 0.038 RESID 75 (T): 1.446 -0.603 -1.334 0.401 -0.682 -0.693 RESID 76 (H): -3.941 ----- 1.729 ----- 0.707 0.336 RESID 77 (W): 4.874 ----- 0.339 ----- 2.592 0.058 RESID 78 (T): -6.581 0.654 -0.595 -4.278 0.960 -0.852 RESID 79 (L): -1.041 -0.258 0.439 0.706 0.187 -0.865 RESID 80 (D): -0.512 0.052 0.973 0.245 -0.372 0.084 RESID 81 (K): 4.471 -0.229 0.776 0.019 -0.403 -0.123 RESID 82 (Y): -1.471 0.368 0.611 2.773 1.698 0.253 RESID 83 (G): 1.917 ----- 0.050 0.570 ----- 0.401 RESID 84 (I): 2.699 -0.889 -1.507 0.782 -1.976 -0.129 RESID 85 (Q): 1.493 -0.147 -0.298 -1.127 0.419 -0.510 RESID 86 (A): -2.687 -0.314 0.017 0.858 -0.122 -1.168 RESID 87 (D): -3.345 -0.124 1.053 0.493 -1.181 0.158 RESID 88 (A): 1.354 -0.358 0.328 1.720 0.506 0.862 RESID 89 (K): -5.011 0.316 0.238 -0.215 0.065 -0.031 RESID 90 (L): -1.976 1.141 0.332 -1.301 1.881 0.084 RESID 91 (Q): 5.020 0.871 -0.405 -0.118 -0.427 1.267 RESID 92 (F): 5.461 0.325 0.480 -2.345 -2.629 -0.451 RESID 93 (T): 7.075 0.071 8.129 -0.531 2.165 0.356 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 87 Average Difference: -0.748 +/- 3.418 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 88 Average Difference: -0.016 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 87 Average Difference: -0.138 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 83 Average Difference: 0.483 +/- 1.862 ppm DATA CS_STAT_INFO CB RMS: 1.805 ppm Count: 81 Average Difference: 0.095 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 87 Average Difference: -0.005 +/- 0.664 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.874 1.462 RESID 2 (A): HA 4.210 4.210 4.663 -0.453 RESID 2 (A): C 177.598 177.598 175.938 1.660 RESID 2 (A): CA 52.440 52.440 51.439 1.001 RESID 2 (A): CB 19.030 19.030 19.704 -0.674 RESID 2 (A): H 8.018 8.018 8.312 -0.294 RESID 3 (L): N 121.125 121.125 119.267 1.858 RESID 3 (L): HA 4.210 4.210 4.517 -0.307 RESID 3 (L): C 177.094 177.094 177.592 -0.498 RESID 3 (L): CA 55.320 55.320 54.844 0.476 RESID 3 (L): CB 42.170 42.170 42.374 -0.204 RESID 3 (L): H 8.057 8.057 8.236 -0.179 RESID 4 (D): N 119.766 119.766 118.810 0.956 RESID 4 (D): HA 4.475 4.475 4.266 0.209 RESID 4 (D): C 176.509 176.509 175.783 0.726 RESID 4 (D): CA 54.550 54.550 55.170 -0.620 RESID 4 (D): CB 40.950 40.950 40.585 0.365 RESID 4 (D): H 8.145 8.145 8.808 -0.663 RESID 5 (G): N 108.440 108.440 103.584 4.856 RESID 5 (G): C 173.692 173.692 174.989 -1.297 RESID 5 (G): CA 45.310 45.310 44.282 1.028 RESID 5 (G): H 8.110 8.110 7.889 0.221 RESID 6 (I): N 119.766 119.766 121.929 -2.163 RESID 6 (I): HA 4.100 4.100 3.699 0.401 RESID 6 (I): C 175.525 175.525 176.069 -0.544 RESID 6 (I): CA 60.710 60.710 63.604 -2.894 RESID 6 (I): CB 38.430 38.430 38.126 0.304 RESID 6 (I): H 7.790 7.790 8.135 -0.345 RESID 7 (R): N 125.657 125.657 116.586 9.071 RESID 7 (R): HA 4.210 4.210 4.360 -0.150 RESID 7 (R): C 175.810 175.810 175.335 0.475 RESID 7 (R): CA 55.640 55.640 56.854 -1.214 RESID 7 (R): CB 30.990 30.990 31.781 -0.791 RESID 7 (R): H 8.410 8.410 8.083 0.327 RESID 8 (M): N 123.598 123.598 117.146 6.452 RESID 8 (M): HA 4.210 4.210 4.767 -0.557 RESID 8 (M): C 174.950 174.950 175.278 -0.328 RESID 8 (M): CA 55.330 55.330 56.879 -1.549 RESID 8 (M): CB 31.730 31.730 31.500 0.230 RESID 8 (M): H 8.495 8.495 7.664 0.831 RESID 9 (P): HA 4.290 4.290 4.269 0.021 RESID 9 (P): C 176.228 176.228 176.388 -0.160 RESID 9 (P): CA 63.370 63.370 64.850 -1.480 RESID 9 (P): CB 31.820 31.820 31.230 0.590 RESID 10 (D): N 117.952 117.952 114.210 3.742 RESID 10 (D): HA 4.420 4.420 4.701 -0.281 RESID 10 (D): C 176.714 176.714 175.750 0.964 RESID 10 (D): CA 54.130 54.130 54.070 0.060 RESID 10 (D): CB 40.430 40.430 40.412 0.018 RESID 10 (D): H 8.076 8.076 8.006 0.070 RESID 11 (G): N 108.663 108.663 106.079 2.584 RESID 11 (G): C 173.819 173.819 174.800 -0.981 RESID 11 (G): CA 45.300 45.300 45.514 -0.214 RESID 11 (G): H 8.255 8.255 8.094 0.161 RESID 12 (C): N 118.179 118.179 120.267 -2.088 RESID 12 (C): HA 4.550 4.550 4.267 0.283 RESID 12 (C): C 174.073 174.073 174.305 -0.232 RESID 12 (C): CA 58.420 58.420 62.657 -4.237 RESID 12 (C): CB 28.400 28.400 27.990 0.410 RESID 12 (C): H 7.850 7.850 8.736 -0.886 RESID 13 (Y): N 120.897 120.897 117.222 3.675 RESID 13 (Y): HA 4.550 4.550 4.584 -0.034 RESID 13 (Y): C 176.748 176.748 175.353 1.395 RESID 13 (Y): CA 58.470 58.470 57.662 0.808 RESID 13 (Y): CB 39.210 39.210 39.773 -0.563 RESID 13 (Y): H 8.550 8.550 7.753 0.797 RESID 14 (A): N 124.750 124.750 122.774 1.976 RESID 14 (A): HA 4.190 4.190 4.087 0.103 RESID 14 (A): C 177.181 177.181 177.138 0.043 RESID 14 (A): CA 53.530 53.530 54.272 -0.742 RESID 14 (A): CB 18.630 18.630 19.048 -0.418 RESID 14 (A): H 8.615 8.615 8.138 0.477 RESID 15 (D): N 117.500 117.500 115.753 1.747 RESID 15 (D): HA 4.480 4.480 4.635 -0.155 RESID 15 (D): C 176.708 176.708 176.719 -0.011 RESID 15 (D): CA 53.500 53.500 54.267 -0.766 RESID 15 (D): CB 40.730 40.730 42.289 -1.560 RESID 15 (D): H 7.960 7.960 8.176 -0.216 RESID 16 (G): N 108.891 108.891 108.278 0.613 RESID 16 (G): C 174.373 174.373 173.627 0.746 RESID 16 (G): CA 45.370 45.370 45.655 -0.285 RESID 16 (G): H 8.344 8.344 8.227 0.117 RESID 17 (T): N 110.929 110.929 110.591 0.338 RESID 17 (T): HA 4.640 4.640 4.497 0.143 RESID 17 (T): C 173.620 173.620 172.530 1.090 RESID 17 (T): CA 60.540 60.540 60.487 0.053 RESID 17 (T): CB 72.100 72.100 69.324 2.776 RESID 17 (T): H 7.850 7.850 7.765 0.085 RESID 18 (W): N 117.728 117.728 118.774 -1.046 RESID 18 (W): HA 4.945 4.945 5.081 -0.136 RESID 18 (W): C 174.164 174.164 174.043 0.121 RESID 18 (W): CA 54.620 54.620 56.265 -1.645 RESID 18 (W): CB 30.650 30.650 31.082 -0.432 RESID 18 (W): H 8.640 8.640 7.974 0.666 RESID 19 (E): N 117.728 117.728 118.162 -0.434 RESID 19 (E): HA 4.851 4.851 4.799 0.052 RESID 19 (E): C 174.786 174.786 174.590 0.196 RESID 19 (E): CA 55.710 55.710 54.754 0.956 RESID 19 (E): CB 31.500 31.500 32.403 -0.903 RESID 19 (E): H 8.744 8.744 8.485 0.259 RESID 20 (L): N 126.668 126.668 119.392 7.276 RESID 20 (L): HA 4.880 4.880 4.759 0.121 RESID 20 (L): C 175.123 175.123 175.335 -0.212 RESID 20 (L): CA 53.252 53.252 53.550 -0.298 RESID 20 (L): CB 45.280 45.280 46.844 -1.564 RESID 20 (L): H 8.980 8.980 8.745 0.235 RESID 21 (S): N 121.804 121.804 117.475 4.329 RESID 21 (S): HA 4.894 4.894 5.119 -0.225 RESID 21 (S): C 173.483 173.483 172.851 0.632 RESID 21 (S): CA 57.880 57.880 56.694 1.186 RESID 21 (S): CB 63.920 63.920 64.507 -0.587 RESID 21 (S): H 8.785 8.785 8.496 0.289 RESID 22 (V): N 125.881 125.881 122.074 3.807 RESID 22 (V): HA 4.370 4.370 4.456 -0.086 RESID 22 (V): C 173.953 173.953 174.597 -0.644 RESID 22 (V): CA 60.440 60.440 60.202 0.238 RESID 22 (V): CB 34.350 34.350 35.253 -0.903 RESID 22 (V): H 8.865 8.865 8.421 0.444 RESID 23 (H): N 126.560 126.560 123.358 3.202 RESID 23 (H): HA 5.220 5.220 4.805 0.415 RESID 23 (H): C 174.596 174.596 173.951 0.645 RESID 23 (H): CA 55.250 55.250 55.379 -0.129 RESID 23 (H): CB 30.550 30.550 33.102 -2.552 RESID 23 (H): H 8.810 8.810 8.544 0.266 RESID 24 (V): N 130.587 130.587 127.015 3.572 RESID 24 (V): HA 5.230 5.230 4.663 0.567 RESID 24 (V): C 177.426 177.426 177.017 0.409 RESID 24 (V): CA 55.530 55.530 61.398 -5.867 RESID 24 (V): CB 31.040 31.040 30.597 0.443 RESID 24 (V): H 9.043 9.043 8.578 0.465 RESID 25 (T): N 122.484 122.484 121.106 1.378 RESID 25 (T): HA 3.970 3.970 4.276 -0.306 RESID 25 (T): C 177.437 177.437 175.449 1.988 RESID 25 (T): CA 66.470 66.470 65.224 1.246 RESID 25 (T): CB 68.220 68.220 69.454 -1.234 RESID 25 (T): H 8.245 8.245 8.801 -0.556 RESID 27 (V): N 114.090 114.090 116.205 -2.115 RESID 27 (V): HA 4.500 4.500 4.105 0.395 RESID 27 (V): CA 54.220 54.220 62.341 -8.121 RESID 27 (V): CB 27.060 27.060 34.230 -7.170 RESID 27 (V): H 6.977 6.977 7.330 -0.353 RESID 28 (N): N 116.829 116.829 116.397 0.432 RESID 28 (N): HA 4.299 4.299 4.460 -0.161 RESID 28 (N): CA 53.650 53.650 54.312 -0.662 RESID 28 (N): CB 37.110 37.110 37.265 -0.155 RESID 28 (N): H 7.897 7.897 7.986 -0.089 RESID 29 (R): N 114.310 114.310 116.948 -2.638 RESID 29 (R): HA 4.700 4.700 4.692 0.008 RESID 29 (R): C 173.347 173.347 173.892 -0.545 RESID 29 (R): CA 54.900 54.900 54.578 0.322 RESID 29 (R): CB 34.700 34.700 32.285 2.415 RESID 29 (R): H 6.787 6.787 7.653 -0.866 RESID 30 (D): N 124.071 124.071 117.854 6.217 RESID 30 (D): HA 5.475 5.475 4.681 0.794 RESID 30 (D): C 175.354 175.354 174.739 0.615 RESID 30 (D): CA 53.660 53.660 53.283 0.377 RESID 30 (D): CB 42.260 42.260 42.814 -0.554 RESID 30 (D): H 8.760 8.760 8.345 0.415 RESID 31 (V): N 123.300 123.300 118.346 4.954 RESID 31 (V): HA 4.270 4.270 4.508 -0.238 RESID 31 (V): C 174.203 174.203 174.500 -0.297 RESID 31 (V): CA 60.700 60.700 59.879 0.821 RESID 31 (V): CB 34.620 34.620 36.186 -1.566 RESID 31 (V): H 9.187 9.187 7.995 1.192 RESID 32 (T): N 119.766 119.766 114.095 5.671 RESID 32 (T): HA 5.095 5.095 4.964 0.131 RESID 32 (T): C 173.547 173.547 173.115 0.432 RESID 32 (T): CA 60.550 60.550 60.228 0.322 RESID 32 (T): CB 70.170 70.170 71.035 -0.865 RESID 32 (T): H 8.360 8.360 8.106 0.254 RESID 33 (L): N 124.522 124.522 122.623 1.899 RESID 33 (L): HA 4.590 4.590 4.625 -0.035 RESID 33 (L): C 174.691 174.691 175.726 -1.035 RESID 33 (L): CA 52.580 52.580 53.705 -1.125 RESID 33 (L): CB 45.410 45.410 44.294 1.117 RESID 33 (L): H 8.750 8.750 8.139 0.611 RESID 34 (R): N 122.712 122.712 124.786 -2.074 RESID 34 (R): HA 4.680 4.680 4.684 -0.004 RESID 34 (R): C 175.700 175.700 174.413 1.287 RESID 34 (R): CA 55.420 55.420 55.051 0.369 RESID 34 (R): CB 29.500 29.500 29.507 -0.007 RESID 34 (R): H 8.345 8.345 8.765 -0.420 RESID 35 (V): N 117.728 117.728 117.541 0.187 RESID 35 (V): HA 4.465 4.465 4.535 -0.070 RESID 35 (V): C 173.184 173.184 173.764 -0.580 RESID 35 (V): CA 58.670 58.670 59.160 -0.490 RESID 35 (V): CB 36.050 36.050 35.471 0.579 RESID 35 (V): H 8.640 8.640 7.882 0.758 RESID 36 (T): N 104.359 104.359 108.762 -4.403 RESID 36 (T): HA 4.660 4.660 2.380 2.280 RESID 36 (T): C 174.862 174.862 174.851 0.011 RESID 36 (T): CA 59.010 59.010 59.565 -0.555 RESID 36 (T): CB 71.570 71.570 71.189 0.381 RESID 36 (T): H 6.220 6.220 7.846 -1.626 RESID 37 (G): N 105.946 105.946 107.119 -1.173 RESID 37 (G): C 173.394 173.394 174.497 -1.103 RESID 37 (G): CA 46.830 46.830 46.620 0.210 RESID 37 (G): H 9.160 9.160 8.393 0.767 RESID 38 (E): N 113.875 113.875 117.228 -3.353 RESID 38 (E): HA 4.290 4.290 4.229 0.061 RESID 38 (E): C 176.167 176.167 176.380 -0.213 RESID 38 (E): CA 55.500 55.500 56.029 -0.529 RESID 38 (E): CB 30.950 30.950 29.857 1.093 RESID 38 (E): H 7.500 7.500 7.257 0.243 RESID 39 (V): N 121.577 121.577 122.217 -0.640 RESID 39 (V): HA 3.820 3.820 3.919 -0.099 RESID 39 (V): C 174.651 174.651 175.093 -0.442 RESID 39 (V): CA 63.920 63.920 61.913 2.007 RESID 39 (V): CB 31.590 31.590 32.932 -1.342 RESID 39 (V): H 7.260 7.260 7.690 -0.430 RESID 40 (H): N 123.391 123.391 126.609 -3.218 RESID 40 (H): HA 5.212 5.212 4.651 0.561 RESID 40 (H): C 177.440 177.440 176.400 1.040 RESID 40 (H): CA 54.660 54.660 55.850 -1.190 RESID 40 (H): CB 30.910 30.910 30.825 0.085 RESID 40 (H): H 8.285 8.285 8.414 -0.129 RESID 41 (I): N 124.071 124.071 124.420 -0.349 RESID 41 (I): HA 3.530 3.530 3.820 -0.290 RESID 41 (I): C 178.941 178.941 177.597 1.344 RESID 41 (I): CA 62.330 62.330 65.572 -3.242 RESID 41 (I): CB 34.230 34.230 37.875 -3.645 RESID 41 (I): H 8.863 8.863 8.367 0.496 RESID 42 (G): N 106.853 106.853 104.448 2.405 RESID 42 (G): C 175.669 175.669 175.374 0.295 RESID 42 (G): CA 45.320 45.320 46.222 -0.902 RESID 42 (G): H 9.720 9.720 8.708 1.012 RESID 43 (G): N 109.571 109.571 109.125 0.446 RESID 43 (G): C 175.847 175.847 175.640 0.207 RESID 43 (G): CA 47.000 47.000 45.679 1.321 RESID 43 (G): H 6.950 6.950 8.179 -1.229 RESID 44 (V): N 123.163 123.163 124.730 -1.567 RESID 44 (V): HA 3.115 3.115 3.663 -0.548 RESID 44 (V): C 176.804 176.804 178.071 -1.267 RESID 44 (V): CA 66.660 66.660 66.968 -0.308 RESID 44 (V): CB 30.730 30.730 31.761 -1.031 RESID 44 (V): H 7.860 7.860 8.724 -0.864 RESID 45 (M): N 115.913 115.913 117.378 -1.465 RESID 45 (M): HA 3.410 3.410 4.268 -0.858 RESID 45 (M): C 176.881 176.881 178.283 -1.402 RESID 45 (M): CA 59.830 59.830 59.618 0.212 RESID 45 (M): CB 32.310 32.310 31.852 0.458 RESID 45 (M): H 7.940 7.940 7.788 0.152 RESID 46 (L): N 118.291 118.291 121.688 -3.397 RESID 46 (L): HA 3.940 3.940 4.060 -0.120 RESID 46 (L): C 179.178 179.178 179.338 -0.160 RESID 46 (L): CA 58.500 58.500 58.103 0.397 RESID 46 (L): CB 41.930 41.930 41.089 0.841 RESID 46 (L): H 7.550 7.550 7.762 -0.212 RESID 47 (K): N 118.142 118.142 119.258 -1.116 RESID 47 (K): HA 3.870 3.870 4.203 -0.333 RESID 47 (K): C 178.616 178.616 179.354 -0.738 RESID 47 (K): CA 57.980 57.980 59.116 -1.136 RESID 47 (K): CB 32.320 32.320 32.076 0.244 RESID 47 (K): H 7.665 7.665 8.506 -0.841 RESID 48 (L): N 119.385 119.385 120.590 -1.205 RESID 48 (L): HA 3.570 3.570 4.322 -0.752 RESID 48 (L): C 177.405 177.405 177.979 -0.574 RESID 48 (L): CA 57.790 57.790 57.947 -0.157 RESID 48 (L): CB 41.590 41.590 41.965 -0.375 RESID 48 (L): H 7.975 7.975 7.886 0.089 RESID 49 (V): N 116.141 116.141 120.035 -3.894 RESID 49 (V): HA 2.990 2.990 3.702 -0.712 RESID 49 (V): C 178.564 178.564 178.331 0.233 RESID 49 (V): CA 66.310 66.310 67.111 -0.801 RESID 49 (V): CB 31.300 31.300 31.792 -0.492 RESID 49 (V): H 7.615 7.615 9.067 -1.452 RESID 50 (E): N 118.631 118.631 117.696 0.935 RESID 50 (E): HA 3.965 3.965 4.088 -0.123 RESID 50 (E): C 178.030 178.030 177.907 0.123 RESID 50 (E): CA 58.500 58.500 58.932 -0.432 RESID 50 (E): CB 29.610 29.610 29.642 -0.032 RESID 50 (E): H 7.575 7.575 8.732 -1.157 RESID 51 (K): N 117.053 117.053 118.205 -1.152 RESID 51 (K): HA 4.130 4.130 4.046 0.084 RESID 51 (K): C 176.956 176.956 178.274 -1.318 RESID 51 (K): CA 56.660 56.660 58.471 -1.811 RESID 51 (K): CB 32.660 32.660 32.877 -0.217 RESID 51 (K): H 7.490 7.490 7.548 -0.058 RESID 52 (L): N 119.460 119.460 118.946 0.514 RESID 52 (L): HA 4.122 4.122 4.120 0.002 RESID 52 (L): C 176.645 176.645 176.954 -0.309 RESID 52 (L): CA 56.660 56.660 55.452 1.208 RESID 52 (L): CB 42.700 42.700 42.200 0.500 RESID 52 (L): H 7.470 7.470 7.969 -0.499 RESID 55 (K): C 175.670 175.670 176.530 -0.860 RESID 56 (K): N 122.430 122.430 121.723 0.707 RESID 56 (K): HA 4.030 4.030 4.358 -0.328 RESID 56 (K): C 172.850 172.850 175.894 -3.044 RESID 56 (K): CA 54.530 54.530 56.384 -1.854 RESID 56 (K): CB 34.440 34.440 33.106 1.334 RESID 56 (K): H 7.245 7.245 7.506 -0.261 RESID 57 (D): N 118.867 118.867 123.199 -4.332 RESID 57 (D): HA 4.530 4.530 3.935 0.595 RESID 57 (D): C 176.710 176.710 175.620 1.090 RESID 57 (D): CA 52.500 52.500 54.127 -1.627 RESID 57 (D): CB 40.320 40.320 40.639 -0.319 RESID 57 (D): H 7.867 7.867 8.025 -0.158 RESID 58 (W): N 128.827 128.827 121.293 7.534 RESID 58 (W): HA 4.540 4.540 4.703 -0.163 RESID 58 (W): C 178.390 178.390 176.964 1.426 RESID 58 (W): CA 52.860 52.860 59.066 -6.206 RESID 58 (W): CB 29.420 29.420 29.159 0.261 RESID 58 (W): H 8.790 8.790 7.842 0.948 RESID 59 (S): N 117.724 117.724 113.898 3.826 RESID 59 (S): HA 4.143 4.143 4.501 -0.358 RESID 59 (S): C 174.471 174.471 175.121 -0.650 RESID 59 (S): CA 62.350 62.350 59.739 2.611 RESID 59 (S): CB 63.110 63.110 63.249 -0.140 RESID 59 (S): H 8.637 8.637 8.005 0.632 RESID 60 (D): N 121.042 121.042 121.477 -0.435 RESID 60 (D): C 176.206 176.206 176.620 -0.414 RESID 60 (D): CB 42.560 42.560 41.017 1.543 RESID 60 (D): H 8.895 8.895 8.531 0.364 RESID 61 (H): N 121.519 121.519 117.190 4.329 RESID 61 (H): HA 4.490 4.490 4.450 0.040 RESID 61 (H): C 174.546 174.546 174.166 0.380 RESID 61 (H): CA 57.940 57.940 55.888 2.052 RESID 61 (H): CB 39.410 39.410 30.955 8.455 RESID 61 (H): H 7.958 7.958 7.477 0.481 RESID 62 (A): N 122.256 122.256 117.814 4.442 RESID 62 (A): C 175.294 175.294 174.584 0.710 RESID 62 (A): CB 22.470 22.470 22.441 0.029 RESID 62 (A): H 8.575 8.575 8.546 0.029 RESID 63 (L): N 118.904 118.904 120.267 -1.363 RESID 63 (L): HA 5.654 5.654 4.963 0.691 RESID 63 (L): C 174.445 174.445 176.499 -2.054 RESID 63 (L): CA 53.930 53.930 53.118 0.812 RESID 63 (L): CB 44.300 44.300 42.788 1.512 RESID 63 (L): H 9.150 9.150 8.676 0.474 RESID 64 (W): N 125.367 125.367 126.817 -1.450 RESID 64 (W): C 174.010 174.010 175.428 -1.418 RESID 64 (W): CB 32.210 32.210 30.966 1.244 RESID 64 (W): H 9.590 9.590 8.558 1.032 RESID 65 (W): N 129.982 129.982 128.987 0.995 RESID 65 (W): HA 4.980 4.980 4.886 0.094 RESID 65 (W): C 174.335 174.335 176.426 -2.091 RESID 65 (W): CA 51.440 51.440 53.928 -2.488 RESID 65 (W): CB 30.490 30.490 30.340 0.149 RESID 65 (W): H 8.277 8.277 9.124 -0.847 RESID 66 (E): N 129.112 129.112 128.225 0.887 RESID 66 (E): HA 3.300 3.300 3.784 -0.484 RESID 66 (E): C 178.595 178.595 178.086 0.509 RESID 66 (E): CA 59.920 59.920 59.758 0.162 RESID 66 (E): CB 29.060 29.060 29.245 -0.185 RESID 66 (E): H 8.969 8.969 8.778 0.191 RESID 67 (K): N 117.492 117.492 118.814 -1.322 RESID 67 (K): HA 3.702 3.702 3.741 -0.039 RESID 67 (K): C 176.361 176.361 178.101 -1.740 RESID 67 (K): CA 58.660 58.660 58.881 -0.221 RESID 67 (K): CB 32.020 32.020 31.473 0.547 RESID 67 (K): H 7.860 7.860 8.119 -0.259 RESID 68 (K): N 121.233 121.233 114.777 6.456 RESID 68 (K): HA 3.935 3.935 4.216 -0.281 RESID 68 (K): C 174.183 174.183 175.898 -1.715 RESID 68 (K): CA 53.400 53.400 55.501 -2.101 RESID 68 (K): CB 32.200 32.200 32.824 -0.624 RESID 68 (K): H 7.500 7.500 7.064 0.436 RESID 69 (R): N 121.125 121.125 116.768 4.357 RESID 69 (R): HA 2.890 2.890 4.018 -1.128 RESID 69 (R): C 173.984 173.984 175.876 -1.892 RESID 69 (R): CA 56.316 56.316 57.278 -0.962 RESID 69 (R): CB 27.090 27.090 26.886 0.204 RESID 69 (R): H 7.500 7.500 8.315 -0.815 RESID 70 (T): N 110.478 110.478 112.296 -1.818 RESID 70 (T): HA 4.650 4.650 3.557 1.093 RESID 70 (T): C 171.846 171.846 172.375 -0.529 RESID 70 (T): CA 61.630 61.630 59.448 2.182 RESID 70 (T): CB 72.210 72.210 70.257 1.953 RESID 70 (T): H 6.280 6.280 7.645 -1.365 RESID 71 (W): N 127.244 127.244 119.094 8.150 RESID 71 (W): HA 4.750 4.750 5.515 -0.765 RESID 71 (W): C 177.303 177.303 175.859 1.444 RESID 71 (W): CA 56.240 56.240 55.544 0.696 RESID 71 (W): CB 30.500 30.500 32.526 -2.026 RESID 71 (W): H 8.795 8.795 8.057 0.738 RESID 72 (L): N 125.202 125.202 122.404 2.798 RESID 72 (L): HA 4.500 4.500 4.894 -0.394 RESID 72 (L): C 175.667 175.667 176.644 -0.977 RESID 72 (L): CA 52.510 52.510 54.332 -1.822 RESID 72 (L): CB 38.240 38.240 41.249 -3.009 RESID 72 (L): H 9.175 9.175 8.347 0.828 RESID 73 (L): N 119.170 119.170 124.064 -4.894 RESID 73 (L): HA 4.380 4.380 4.415 -0.035 RESID 73 (L): C 178.139 178.139 176.737 1.402 RESID 73 (L): CA 54.700 54.700 55.614 -0.914 RESID 73 (L): CB 42.170 42.170 42.590 -0.420 RESID 73 (L): H 7.280 7.280 8.426 -1.146 RESID 74 (K): N 119.766 119.766 118.171 1.595 RESID 74 (K): HA 4.435 4.435 4.246 0.189 RESID 74 (K): C 176.601 176.601 176.963 -0.362 RESID 74 (K): CA 54.660 54.660 56.554 -1.895 RESID 74 (K): CB 28.540 28.540 33.240 -4.700 RESID 74 (K): H 7.865 7.865 7.687 0.178 RESID 75 (T): N 115.636 115.636 114.372 1.264 RESID 75 (T): HA 3.800 3.800 4.322 -0.522 RESID 75 (T): C 174.806 174.806 175.662 -0.856 RESID 75 (T): CA 64.650 64.650 64.251 0.399 RESID 75 (T): CB 68.260 68.260 68.803 -0.543 RESID 75 (T): H 7.910 7.910 8.608 -0.698 RESID 76 (H): N 116.767 116.767 119.006 -2.239 RESID 76 (H): C 176.370 176.370 174.729 1.641 RESID 76 (H): CB 30.210 30.210 29.766 0.444 RESID 76 (H): H 8.965 8.965 8.388 0.577 RESID 77 (W): N 123.905 123.905 119.026 4.879 RESID 77 (W): C 175.584 175.584 175.673 -0.089 RESID 77 (W): CB 30.390 30.390 27.935 2.455 RESID 77 (W): H 7.635 7.635 7.540 0.095 RESID 78 (T): N 108.440 108.440 114.973 -6.533 RESID 78 (T): HA 4.900 4.900 4.214 0.686 RESID 78 (T): C 175.691 175.691 175.793 -0.102 RESID 78 (T): CA 59.500 59.500 63.673 -4.173 RESID 78 (T): CB 70.600 70.600 69.487 1.113 RESID 78 (T): H 7.030 7.030 7.796 -0.766 RESID 79 (L): N 119.766 119.766 121.654 -1.888 RESID 79 (L): HA 4.040 4.040 4.049 -0.009 RESID 79 (L): C 179.734 179.734 179.117 0.617 RESID 79 (L): CA 58.750 58.750 59.573 -0.823 RESID 79 (L): CB 40.450 40.450 41.472 -1.022 RESID 79 (L): H 8.045 8.045 8.463 -0.418 RESID 80 (D): N 118.407 118.407 118.121 0.286 RESID 80 (D): HA 4.440 4.440 4.346 0.094 RESID 80 (D): C 179.152 179.152 178.114 1.038 RESID 80 (D): CA 57.320 57.320 57.045 0.275 RESID 80 (D): CB 40.320 40.320 40.629 -0.309 RESID 80 (D): H 8.935 8.935 8.863 0.072 RESID 81 (K): N 123.300 123.300 118.806 4.494 RESID 81 (K): HA 3.700 3.700 3.907 -0.207 RESID 81 (K): C 178.721 178.721 178.171 0.550 RESID 81 (K): CA 59.020 59.020 59.051 -0.031 RESID 81 (K): CB 31.640 31.640 32.092 -0.452 RESID 81 (K): H 8.055 8.055 7.880 0.175 RESID 82 (Y): N 115.690 115.690 117.402 -1.712 RESID 82 (Y): HA 4.580 4.580 4.230 0.350 RESID 82 (Y): C 176.164 176.164 175.619 0.545 RESID 82 (Y): CA 61.750 61.750 59.405 2.345 RESID 82 (Y): CB 40.750 40.750 39.177 1.573 RESID 82 (Y): H 7.730 7.730 7.723 0.007 RESID 83 (G): N 108.212 108.212 106.676 1.536 RESID 83 (G): C 174.555 174.555 174.480 0.075 RESID 83 (G): CA 45.510 45.510 44.860 0.650 RESID 83 (G): H 8.030 8.030 7.404 0.626 RESID 84 (I): N 122.960 122.960 120.466 2.494 RESID 84 (I): HA 3.370 3.370 4.114 -0.744 RESID 84 (I): C 173.611 173.611 174.964 -1.353 RESID 84 (I): CA 61.700 61.700 61.292 0.408 RESID 84 (I): CB 37.610 37.610 39.066 -1.456 RESID 84 (I): H 7.850 7.850 7.934 -0.084 RESID 85 (Q): N 125.429 125.429 124.098 1.331 RESID 85 (Q): HA 3.880 3.880 3.610 0.270 RESID 85 (Q): C 174.756 174.756 174.961 -0.205 RESID 85 (Q): CA 53.720 53.720 54.624 -0.904 RESID 85 (Q): CB 31.150 31.150 30.856 0.294 RESID 85 (Q): H 7.700 7.700 8.047 -0.347 RESID 86 (A): N 118.217 118.217 120.833 -2.616 RESID 86 (A): HA 3.800 3.800 4.428 -0.628 RESID 86 (A): C 177.201 177.201 177.406 -0.205 RESID 86 (A): CA 54.080 54.080 53.253 0.827 RESID 86 (A): CB 18.410 18.410 18.805 -0.395 RESID 86 (A): H 6.886 6.886 8.062 -1.176 RESID 87 (D): N 113.647 113.647 117.611 -3.964 RESID 87 (D): HA 4.420 4.420 4.536 -0.116 RESID 87 (D): C 176.218 176.218 175.203 1.015 RESID 87 (D): CA 54.060 54.060 53.823 0.237 RESID 87 (D): CB 39.600 39.600 40.869 -1.269 RESID 87 (D): H 8.223 8.223 8.014 0.209 RESID 88 (A): N 124.145 124.145 122.835 1.310 RESID 88 (A): HA 4.306 4.306 4.574 -0.268 RESID 88 (A): C 176.630 176.630 176.470 0.160 RESID 88 (A): CA 53.320 53.320 51.748 1.572 RESID 88 (A): CB 20.020 20.020 19.567 0.453 RESID 88 (A): H 7.941 7.941 7.117 0.824 RESID 89 (K): N 120.897 120.897 126.410 -5.513 RESID 89 (K): HA 4.826 4.826 4.832 -0.006 RESID 89 (K): C 176.161 176.161 176.157 0.004 RESID 89 (K): CA 54.736 54.736 55.086 -0.350 RESID 89 (K): CB 32.390 32.390 32.233 0.157 RESID 89 (K): H 8.500 8.500 8.613 -0.113 RESID 90 (L): N 122.960 122.960 124.246 -1.286 RESID 90 (L): HA 5.075 5.075 4.407 0.668 RESID 90 (L): C 176.394 176.394 177.198 -0.804 RESID 90 (L): CA 53.060 53.060 54.550 -1.490 RESID 90 (L): CB 44.850 44.850 43.070 1.780 RESID 90 (L): H 8.566 8.566 8.867 -0.301 RESID 91 (Q): N 119.538 119.538 116.099 3.439 RESID 91 (Q): HA 5.710 5.710 4.909 0.801 RESID 91 (Q): C 174.144 174.144 174.573 -0.429 RESID 91 (Q): CA 54.360 54.360 54.658 -0.298 RESID 91 (Q): CB 32.290 32.290 32.954 -0.664 RESID 91 (Q): H 9.060 9.060 8.136 0.924 RESID 92 (F): N 125.674 125.674 120.524 5.150 RESID 92 (F): HA 5.700 5.700 5.438 0.262 RESID 92 (F): C 174.537 174.537 173.910 0.627 RESID 92 (F): CA 54.190 54.190 56.482 -2.292 RESID 92 (F): CB 41.080 41.080 43.522 -2.442 RESID 92 (F): H 9.290 9.290 9.791 -0.501 RESID 93 (T): N 124.543 124.543 118.412 6.131 RESID 93 (T): HA 5.100 5.100 5.169 -0.069 RESID 93 (T): C 180.164 180.164 171.932 8.232 RESID 93 (T): CA 58.830 58.830 59.496 -0.666 RESID 93 (T): CB 73.610 73.610 71.197 2.413 RESID 93 (T): H 8.945 8.945 8.362 0.583 N HA C CA CB H RESID 3 (L): 1.858 -0.307 -0.498 0.476 -0.204 -0.179 RESID 4 (D): 0.956 0.209 0.726 -0.620 0.365 -0.663 RESID 5 (G): 4.856 ----- -1.297 1.028 ----- 0.221 RESID 6 (I): -2.163 0.401 -0.544 -2.894 0.304 -0.345 RESID 7 (R): 9.071 -0.150 0.475 -1.214 -0.791 0.327 RESID 8 (M): 6.452 -0.557 -0.328 -1.549 0.230 0.831 RESID 9 (P): ----- 0.021 -0.160 -1.480 0.590 ----- RESID 10 (D): 3.742 -0.281 0.964 0.060 0.018 0.070 RESID 11 (G): 2.584 ----- -0.981 -0.214 ----- 0.161 RESID 12 (C): -2.088 0.283 -0.232 -4.237 0.410 -0.886 RESID 13 (Y): 3.675 -0.034 1.395 0.808 -0.563 0.797 RESID 14 (A): 1.976 0.103 0.043 -0.742 -0.418 0.477 RESID 15 (D): 1.747 -0.155 -0.011 -0.766 -1.560 -0.216 RESID 16 (G): 0.613 ----- 0.746 -0.285 ----- 0.117 RESID 17 (T): 0.338 0.143 1.090 0.053 2.776 0.085 RESID 18 (W): -1.046 -0.136 0.121 -1.645 -0.432 0.666 RESID 19 (E): -0.434 0.052 0.196 0.956 -0.903 0.259 RESID 20 (L): 7.276 0.121 -0.212 -0.298 -1.564 0.235 RESID 21 (S): 4.329 -0.225 0.632 1.186 -0.587 0.289 RESID 22 (V): 3.807 -0.086 -0.644 0.238 -0.903 0.444 RESID 23 (H): 3.202 0.415 0.645 -0.129 -2.552 0.266 RESID 24 (V): 3.572 0.567 0.409 -5.867 0.443 0.465 RESID 25 (T): 1.378 -0.306 1.988 1.246 -1.234 -0.556 RESID 27 (V): -2.115 0.395 ----- -8.121 -7.170 -0.353 RESID 28 (N): 0.432 -0.161 ----- -0.662 -0.155 -0.089 RESID 29 (R): -2.638 0.008 -0.545 0.322 2.415 -0.866 RESID 30 (D): 6.217 0.794 0.615 0.377 -0.554 0.415 RESID 31 (V): 4.954 -0.238 -0.297 0.821 -1.566 1.192 RESID 32 (T): 5.671 0.131 0.432 0.322 -0.865 0.254 RESID 33 (L): 1.899 -0.035 -1.035 -1.125 1.117 0.611 RESID 34 (R): -2.074 -0.004 1.287 0.369 -0.007 -0.420 RESID 35 (V): 0.187 -0.070 -0.580 -0.490 0.579 0.758 RESID 36 (T): -4.403 2.280 0.011 -0.555 0.381 -1.626 RESID 37 (G): -1.173 ----- -1.103 0.210 ----- 0.767 RESID 38 (E): -3.353 0.061 -0.213 -0.529 1.093 0.243 RESID 39 (V): -0.640 -0.099 -0.442 2.007 -1.342 -0.430 RESID 40 (H): -3.218 0.561 1.040 -1.190 0.085 -0.129 RESID 41 (I): -0.349 -0.290 1.344 -3.242 -3.645 0.496 RESID 42 (G): 2.405 ----- 0.295 -0.902 ----- 1.012 RESID 43 (G): 0.446 ----- 0.207 1.321 ----- -1.229 RESID 44 (V): -1.567 -0.548 -1.267 -0.308 -1.031 -0.864 RESID 45 (M): -1.465 -0.858 -1.402 0.212 0.458 0.152 RESID 46 (L): -3.397 -0.120 -0.160 0.397 0.841 -0.212 RESID 47 (K): -1.116 -0.333 -0.738 -1.136 0.244 -0.841 RESID 48 (L): -1.205 -0.752 -0.574 -0.157 -0.375 0.089 RESID 49 (V): -3.894 -0.712 0.233 -0.801 -0.492 -1.452 RESID 50 (E): 0.935 -0.123 0.123 -0.432 -0.032 -1.157 RESID 51 (K): -1.152 0.084 -1.318 -1.811 -0.217 -0.058 RESID 52 (L): 0.514 0.002 -0.309 1.208 0.500 -0.499 RESID 55 (K): ----- ----- -0.860 ----- ----- ----- RESID 56 (K): 0.707 -0.328 -3.044 -1.854 1.334 -0.261 RESID 57 (D): -4.332 0.595 1.090 -1.627 -0.319 -0.158 RESID 58 (W): 7.534 -0.163 1.426 -6.206 0.261 0.948 RESID 59 (S): 3.826 -0.358 -0.650 2.611 -0.140 0.632 RESID 60 (D): -0.435 ----- -0.414 ----- 1.543 0.364 RESID 61 (H): 4.329 0.040 0.380 2.052 8.455 0.481 RESID 62 (A): 4.442 ----- 0.710 ----- 0.029 0.029 RESID 63 (L): -1.363 0.691 -2.054 0.812 1.512 0.474 RESID 64 (W): -1.450 ----- -1.418 ----- 1.244 1.032 RESID 65 (W): 0.995 0.094 -2.091 -2.488 0.149 -0.847 RESID 66 (E): 0.887 -0.484 0.509 0.162 -0.185 0.191 RESID 67 (K): -1.322 -0.039 -1.740 -0.221 0.547 -0.259 RESID 68 (K): 6.456 -0.281 -1.715 -2.101 -0.624 0.436 RESID 69 (R): 4.357 -1.128 -1.892 -0.962 0.204 -0.815 RESID 70 (T): -1.818 1.093 -0.529 2.182 1.953 -1.365 RESID 71 (W): 8.150 -0.765 1.444 0.696 -2.026 0.738 RESID 72 (L): 2.798 -0.394 -0.977 -1.822 -3.009 0.828 RESID 73 (L): -4.894 -0.035 1.402 -0.914 -0.420 -1.146 RESID 74 (K): 1.595 0.189 -0.362 -1.895 -4.700 0.178 RESID 75 (T): 1.264 -0.522 -0.856 0.399 -0.543 -0.698 RESID 76 (H): -2.239 ----- 1.641 ----- 0.444 0.577 RESID 77 (W): 4.879 ----- -0.089 ----- 2.455 0.095 RESID 78 (T): -6.533 0.686 -0.102 -4.173 1.113 -0.766 RESID 79 (L): -1.888 -0.009 0.617 -0.823 -1.022 -0.418 RESID 80 (D): 0.286 0.094 1.038 0.275 -0.309 0.072 RESID 81 (K): 4.494 -0.207 0.550 -0.031 -0.452 0.175 RESID 82 (Y): -1.712 0.350 0.545 2.345 1.573 0.007 RESID 83 (G): 1.536 ----- 0.075 0.650 ----- 0.626 RESID 84 (I): 2.494 -0.744 -1.353 0.408 -1.456 -0.084 RESID 85 (Q): 1.331 0.270 -0.205 -0.904 0.294 -0.347 RESID 86 (A): -2.616 -0.628 -0.205 0.827 -0.395 -1.176 RESID 87 (D): -3.964 -0.116 1.015 0.237 -1.269 0.209 RESID 88 (A): 1.310 -0.268 0.160 1.572 0.453 0.824 RESID 89 (K): -5.513 -0.006 0.004 -0.350 0.157 -0.113 RESID 90 (L): -1.286 0.668 -0.804 -1.490 1.780 -0.301 RESID 91 (Q): 3.439 0.801 -0.429 -0.298 -0.664 0.924 RESID 92 (F): 5.150 0.262 0.627 -2.292 -2.442 -0.501 RESID 93 (T): 6.131 -0.069 8.232 -0.666 2.413 0.583 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 87 Average Difference: -0.967 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 88 Average Difference: 0.007 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 87 Average Difference: -0.017 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.872 ppm Count: 83 Average Difference: 0.538 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 1.784 ppm Count: 81 Average Difference: 0.112 +/- 1.791 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 87 Average Difference: 0.006 +/- 0.636 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 124.115 0.221 RESID 2 (A): HA 4.210 4.210 4.555 -0.345 RESID 2 (A): C 177.598 177.598 175.466 2.132 RESID 2 (A): CA 52.440 52.440 51.564 0.876 RESID 2 (A): CB 19.030 19.030 19.723 -0.693 RESID 2 (A): H 8.018 8.018 8.220 -0.202 RESID 3 (L): N 121.125 121.125 122.111 -0.986 RESID 3 (L): HA 4.210 4.210 3.914 0.296 RESID 3 (L): C 177.094 177.094 178.478 -1.384 RESID 3 (L): CA 55.320 55.320 56.689 -1.369 RESID 3 (L): CB 42.170 42.170 42.100 0.070 RESID 3 (L): H 8.057 8.057 8.274 -0.217 RESID 4 (D): N 119.766 119.766 118.447 1.319 RESID 4 (D): HA 4.475 4.475 4.368 0.107 RESID 4 (D): C 176.509 176.509 177.804 -1.295 RESID 4 (D): CA 54.550 54.550 56.730 -2.180 RESID 4 (D): CB 40.950 40.950 40.519 0.431 RESID 4 (D): H 8.145 8.145 8.377 -0.232 RESID 5 (G): N 108.440 108.440 104.851 3.589 RESID 5 (G): C 173.692 173.692 175.555 -1.863 RESID 5 (G): CA 45.310 45.310 44.513 0.797 RESID 5 (G): H 8.110 8.110 8.054 0.056 RESID 6 (I): N 119.766 119.766 119.624 0.142 RESID 6 (I): HA 4.100 4.100 3.641 0.459 RESID 6 (I): C 175.525 175.525 177.301 -1.776 RESID 6 (I): CA 60.710 60.710 64.483 -3.773 RESID 6 (I): CB 38.430 38.430 38.099 0.331 RESID 6 (I): H 7.790 7.790 8.000 -0.210 RESID 7 (R): N 125.657 125.657 117.197 8.460 RESID 7 (R): HA 4.210 4.210 4.392 -0.182 RESID 7 (R): C 175.810 175.810 175.275 0.535 RESID 7 (R): CA 55.640 55.640 56.737 -1.097 RESID 7 (R): CB 30.990 30.990 32.520 -1.530 RESID 7 (R): H 8.410 8.410 8.313 0.097 RESID 8 (M): N 123.598 123.598 111.815 11.783 RESID 8 (M): HA 4.210 4.210 4.761 -0.551 RESID 8 (M): C 174.950 174.950 174.408 0.542 RESID 8 (M): CA 55.330 55.330 56.562 -1.232 RESID 8 (M): CB 31.730 31.730 30.710 1.020 RESID 8 (M): H 8.495 8.495 7.652 0.843 RESID 9 (P): HA 4.290 4.290 4.300 -0.010 RESID 9 (P): C 176.228 176.228 176.521 -0.293 RESID 9 (P): CA 63.370 63.370 65.051 -1.681 RESID 9 (P): CB 31.820 31.820 31.240 0.580 RESID 10 (D): N 117.952 117.952 112.979 4.973 RESID 10 (D): HA 4.420 4.420 4.677 -0.257 RESID 10 (D): C 176.714 176.714 175.346 1.368 RESID 10 (D): CA 54.130 54.130 54.105 0.025 RESID 10 (D): CB 40.430 40.430 40.878 -0.448 RESID 10 (D): H 8.076 8.076 8.142 -0.066 RESID 11 (G): N 108.663 108.663 106.112 2.551 RESID 11 (G): C 173.819 173.819 174.208 -0.389 RESID 11 (G): CA 45.300 45.300 45.844 -0.544 RESID 11 (G): H 8.255 8.255 8.368 -0.113 RESID 12 (C): N 118.179 118.179 119.198 -1.019 RESID 12 (C): HA 4.550 4.550 4.357 0.193 RESID 12 (C): C 174.073 174.073 173.396 0.677 RESID 12 (C): CA 58.420 58.420 60.210 -1.790 RESID 12 (C): CB 28.400 28.400 28.838 -0.438 RESID 12 (C): H 7.850 7.850 8.293 -0.443 RESID 13 (Y): N 120.897 120.897 116.921 3.976 RESID 13 (Y): HA 4.550 4.550 4.514 0.036 RESID 13 (Y): C 176.748 176.748 173.948 2.800 RESID 13 (Y): CA 58.470 58.470 57.498 0.972 RESID 13 (Y): CB 39.210 39.210 40.659 -1.449 RESID 13 (Y): H 8.550 8.550 7.681 0.869 RESID 14 (A): N 124.750 124.750 126.280 -1.530 RESID 14 (A): HA 4.190 4.190 4.179 0.011 RESID 14 (A): C 177.181 177.181 176.767 0.414 RESID 14 (A): CA 53.530 53.530 53.645 -0.115 RESID 14 (A): CB 18.630 18.630 17.992 0.638 RESID 14 (A): H 8.615 8.615 8.526 0.089 RESID 15 (D): N 117.500 117.500 122.726 -5.226 RESID 15 (D): HA 4.480 4.480 4.715 -0.235 RESID 15 (D): C 176.708 176.708 176.743 -0.035 RESID 15 (D): CA 53.500 53.500 54.066 -0.566 RESID 15 (D): CB 40.730 40.730 43.798 -3.068 RESID 15 (D): H 7.960 7.960 8.178 -0.218 RESID 16 (G): N 108.891 108.891 110.690 -1.799 RESID 16 (G): C 174.373 174.373 173.412 0.961 RESID 16 (G): CA 45.370 45.370 45.322 0.048 RESID 16 (G): H 8.344 8.344 8.519 -0.175 RESID 17 (T): N 110.929 110.929 111.971 -1.042 RESID 17 (T): HA 4.640 4.640 4.299 0.341 RESID 17 (T): C 173.620 173.620 173.772 -0.152 RESID 17 (T): CA 60.540 60.540 60.856 -0.316 RESID 17 (T): CB 72.100 72.100 69.690 2.410 RESID 17 (T): H 7.850 7.850 7.600 0.250 RESID 18 (W): N 117.728 117.728 118.516 -0.788 RESID 18 (W): HA 4.945 4.945 4.837 0.108 RESID 18 (W): C 174.164 174.164 174.020 0.144 RESID 18 (W): CA 54.620 54.620 56.732 -2.112 RESID 18 (W): CB 30.650 30.650 29.874 0.776 RESID 18 (W): H 8.640 8.640 7.370 1.270 RESID 19 (E): N 117.728 117.728 118.716 -0.988 RESID 19 (E): HA 4.851 4.851 4.863 -0.012 RESID 19 (E): C 174.786 174.786 174.542 0.244 RESID 19 (E): CA 55.710 55.710 54.872 0.838 RESID 19 (E): CB 31.500 31.500 32.436 -0.936 RESID 19 (E): H 8.744 8.744 8.505 0.239 RESID 20 (L): N 126.668 126.668 119.514 7.154 RESID 20 (L): HA 4.880 4.880 4.809 0.071 RESID 20 (L): C 175.123 175.123 175.433 -0.310 RESID 20 (L): CA 53.252 53.252 53.659 -0.407 RESID 20 (L): CB 45.280 45.280 46.716 -1.436 RESID 20 (L): H 8.980 8.980 8.790 0.190 RESID 21 (S): N 121.804 121.804 117.027 4.777 RESID 21 (S): HA 4.894 4.894 5.100 -0.206 RESID 21 (S): C 173.483 173.483 172.962 0.521 RESID 21 (S): CA 57.880 57.880 57.136 0.744 RESID 21 (S): CB 63.920 63.920 64.885 -0.966 RESID 21 (S): H 8.785 8.785 8.612 0.173 RESID 22 (V): N 125.881 125.881 121.635 4.246 RESID 22 (V): HA 4.370 4.370 4.432 -0.062 RESID 22 (V): C 173.953 173.953 174.837 -0.884 RESID 22 (V): CA 60.440 60.440 60.382 0.058 RESID 22 (V): CB 34.350 34.350 35.392 -1.042 RESID 22 (V): H 8.865 8.865 8.360 0.505 RESID 23 (H): N 126.560 126.560 123.607 2.953 RESID 23 (H): HA 5.220 5.220 4.820 0.400 RESID 23 (H): C 174.596 174.596 174.152 0.444 RESID 23 (H): CA 55.250 55.250 55.571 -0.321 RESID 23 (H): CB 30.550 30.550 32.919 -2.369 RESID 23 (H): H 8.810 8.810 8.630 0.180 RESID 24 (V): N 130.587 130.587 128.248 2.339 RESID 24 (V): HA 5.230 5.230 4.543 0.687 RESID 24 (V): C 177.426 177.426 175.761 1.665 RESID 24 (V): CA 55.530 55.530 61.970 -6.440 RESID 24 (V): CB 31.040 31.040 31.381 -0.341 RESID 24 (V): H 9.043 9.043 8.639 0.404 RESID 25 (T): N 122.484 122.484 119.062 3.422 RESID 25 (T): HA 3.970 3.970 4.420 -0.450 RESID 25 (T): C 177.437 177.437 174.761 2.676 RESID 25 (T): CA 66.470 66.470 62.126 4.344 RESID 25 (T): CB 68.220 68.220 70.515 -2.295 RESID 25 (T): H 8.245 8.245 8.618 -0.373 RESID 27 (V): N 114.090 114.090 117.808 -3.718 RESID 27 (V): HA 4.500 4.500 4.125 0.375 RESID 27 (V): CA 54.220 54.220 62.525 -8.305 RESID 27 (V): CB 27.060 27.060 33.686 -6.626 RESID 27 (V): H 6.977 6.977 7.342 -0.365 RESID 28 (N): N 116.829 116.829 115.319 1.510 RESID 28 (N): HA 4.299 4.299 4.383 -0.084 RESID 28 (N): CA 53.650 53.650 54.251 -0.601 RESID 28 (N): CB 37.110 37.110 37.950 -0.840 RESID 28 (N): H 7.897 7.897 8.367 -0.470 RESID 29 (R): N 114.310 114.310 117.680 -3.370 RESID 29 (R): HA 4.700 4.700 4.601 0.099 RESID 29 (R): C 173.347 173.347 174.281 -0.934 RESID 29 (R): CA 54.900 54.900 54.837 0.063 RESID 29 (R): CB 34.700 34.700 32.095 2.605 RESID 29 (R): H 6.787 6.787 7.640 -0.853 RESID 30 (D): N 124.071 124.071 118.898 5.173 RESID 30 (D): HA 5.475 5.475 4.648 0.827 RESID 30 (D): C 175.354 175.354 174.214 1.140 RESID 30 (D): CA 53.660 53.660 53.411 0.249 RESID 30 (D): CB 42.260 42.260 42.764 -0.504 RESID 30 (D): H 8.760 8.760 8.405 0.355 RESID 31 (V): N 123.300 123.300 118.645 4.655 RESID 31 (V): HA 4.270 4.270 4.548 -0.278 RESID 31 (V): C 174.203 174.203 174.498 -0.295 RESID 31 (V): CA 60.700 60.700 60.152 0.548 RESID 31 (V): CB 34.620 34.620 36.352 -1.732 RESID 31 (V): H 9.187 9.187 7.972 1.215 RESID 32 (T): N 119.766 119.766 112.762 7.004 RESID 32 (T): HA 5.095 5.095 4.906 0.189 RESID 32 (T): C 173.547 173.547 173.207 0.340 RESID 32 (T): CA 60.550 60.550 59.823 0.727 RESID 32 (T): CB 70.170 70.170 71.391 -1.221 RESID 32 (T): H 8.360 8.360 8.119 0.241 RESID 33 (L): N 124.522 124.522 122.692 1.830 RESID 33 (L): HA 4.590 4.590 4.668 -0.078 RESID 33 (L): C 174.691 174.691 175.886 -1.195 RESID 33 (L): CA 52.580 52.580 53.873 -1.293 RESID 33 (L): CB 45.410 45.410 44.358 1.052 RESID 33 (L): H 8.750 8.750 8.198 0.552 RESID 34 (R): N 122.712 122.712 124.371 -1.659 RESID 34 (R): HA 4.680 4.680 4.687 -0.007 RESID 34 (R): C 175.700 175.700 174.376 1.324 RESID 34 (R): CA 55.420 55.420 55.396 0.024 RESID 34 (R): CB 29.500 29.500 29.664 -0.164 RESID 34 (R): H 8.345 8.345 8.725 -0.380 RESID 35 (V): N 117.728 117.728 116.727 1.001 RESID 35 (V): HA 4.465 4.465 4.562 -0.097 RESID 35 (V): C 173.184 173.184 173.701 -0.517 RESID 35 (V): CA 58.670 58.670 59.175 -0.505 RESID 35 (V): CB 36.050 36.050 35.282 0.768 RESID 35 (V): H 8.640 8.640 7.811 0.829 RESID 36 (T): N 104.359 104.359 108.892 -4.533 RESID 36 (T): HA 4.660 4.660 2.470 2.190 RESID 36 (T): C 174.862 174.862 175.049 -0.187 RESID 36 (T): CA 59.010 59.010 58.563 0.447 RESID 36 (T): CB 71.570 71.570 70.856 0.714 RESID 36 (T): H 6.220 6.220 7.810 -1.590 RESID 37 (G): N 105.946 105.946 107.372 -1.426 RESID 37 (G): C 173.394 173.394 174.707 -1.313 RESID 37 (G): CA 46.830 46.830 46.909 -0.079 RESID 37 (G): H 9.160 9.160 8.743 0.417 RESID 38 (E): N 113.875 113.875 117.201 -3.326 RESID 38 (E): HA 4.290 4.290 4.277 0.013 RESID 38 (E): C 176.167 176.167 176.417 -0.250 RESID 38 (E): CA 55.500 55.500 56.092 -0.592 RESID 38 (E): CB 30.950 30.950 29.831 1.119 RESID 38 (E): H 7.500 7.500 7.289 0.211 RESID 39 (V): N 121.577 121.577 122.266 -0.689 RESID 39 (V): HA 3.820 3.820 3.955 -0.135 RESID 39 (V): C 174.651 174.651 175.107 -0.456 RESID 39 (V): CA 63.920 63.920 61.856 2.063 RESID 39 (V): CB 31.590 31.590 32.952 -1.362 RESID 39 (V): H 7.260 7.260 7.767 -0.507 RESID 40 (H): N 123.391 123.391 126.735 -3.344 RESID 40 (H): HA 5.212 5.212 4.667 0.545 RESID 40 (H): C 177.440 177.440 176.383 1.057 RESID 40 (H): CA 54.660 54.660 55.575 -0.916 RESID 40 (H): CB 30.910 30.910 30.659 0.251 RESID 40 (H): H 8.285 8.285 8.434 -0.149 RESID 41 (I): N 124.071 124.071 124.238 -0.167 RESID 41 (I): HA 3.530 3.530 3.807 -0.277 RESID 41 (I): C 178.941 178.941 177.611 1.330 RESID 41 (I): CA 62.330 62.330 65.564 -3.234 RESID 41 (I): CB 34.230 34.230 37.858 -3.628 RESID 41 (I): H 8.863 8.863 8.200 0.663 RESID 42 (G): N 106.853 106.853 104.460 2.393 RESID 42 (G): C 175.669 175.669 175.364 0.305 RESID 42 (G): CA 45.320 45.320 46.179 -0.859 RESID 42 (G): H 9.720 9.720 8.681 1.039 RESID 43 (G): N 109.571 109.571 108.945 0.626 RESID 43 (G): C 175.847 175.847 175.529 0.318 RESID 43 (G): CA 47.000 47.000 45.701 1.299 RESID 43 (G): H 6.950 6.950 8.260 -1.310 RESID 44 (V): N 123.163 123.163 124.086 -0.923 RESID 44 (V): HA 3.115 3.115 3.740 -0.625 RESID 44 (V): C 176.804 176.804 177.898 -1.094 RESID 44 (V): CA 66.660 66.660 67.142 -0.482 RESID 44 (V): CB 30.730 30.730 32.016 -1.286 RESID 44 (V): H 7.860 7.860 8.641 -0.781 RESID 45 (M): N 115.913 115.913 117.996 -2.083 RESID 45 (M): HA 3.410 3.410 4.385 -0.975 RESID 45 (M): C 176.881 176.881 178.170 -1.289 RESID 45 (M): CA 59.830 59.830 59.777 0.053 RESID 45 (M): CB 32.310 32.310 31.896 0.414 RESID 45 (M): H 7.940 7.940 7.828 0.112 RESID 46 (L): N 118.291 118.291 121.964 -3.673 RESID 46 (L): HA 3.940 3.940 4.212 -0.272 RESID 46 (L): C 179.178 179.178 179.351 -0.173 RESID 46 (L): CA 58.500 58.500 58.198 0.302 RESID 46 (L): CB 41.930 41.930 41.239 0.692 RESID 46 (L): H 7.550 7.550 7.822 -0.272 RESID 47 (K): N 118.142 118.142 119.389 -1.247 RESID 47 (K): HA 3.870 3.870 4.268 -0.398 RESID 47 (K): C 178.616 178.616 179.294 -0.678 RESID 47 (K): CA 57.980 57.980 59.201 -1.221 RESID 47 (K): CB 32.320 32.320 32.109 0.211 RESID 47 (K): H 7.665 7.665 8.725 -1.060 RESID 48 (L): N 119.385 119.385 120.559 -1.174 RESID 48 (L): HA 3.570 3.570 4.286 -0.716 RESID 48 (L): C 177.405 177.405 177.788 -0.383 RESID 48 (L): CA 57.790 57.790 57.755 0.035 RESID 48 (L): CB 41.590 41.590 42.121 -0.531 RESID 48 (L): H 7.975 7.975 7.707 0.268 RESID 49 (V): N 116.141 116.141 120.239 -4.098 RESID 49 (V): HA 2.990 2.990 3.346 -0.356 RESID 49 (V): C 178.564 178.564 178.095 0.469 RESID 49 (V): CA 66.310 66.310 67.405 -1.095 RESID 49 (V): CB 31.300 31.300 31.522 -0.222 RESID 49 (V): H 7.615 7.615 9.023 -1.408 RESID 50 (E): N 118.631 118.631 118.508 0.123 RESID 50 (E): HA 3.965 3.965 4.194 -0.229 RESID 50 (E): C 178.030 178.030 178.489 -0.459 RESID 50 (E): CA 58.500 58.500 59.058 -0.558 RESID 50 (E): CB 29.610 29.610 29.654 -0.044 RESID 50 (E): H 7.575 7.575 8.923 -1.348 RESID 51 (K): N 117.053 117.053 119.068 -2.015 RESID 51 (K): HA 4.130 4.130 4.019 0.111 RESID 51 (K): C 176.956 176.956 179.263 -2.307 RESID 51 (K): CA 56.660 56.660 58.776 -2.116 RESID 51 (K): CB 32.660 32.660 32.543 0.117 RESID 51 (K): H 7.490 7.490 7.428 0.062 RESID 52 (L): N 119.460 119.460 118.525 0.935 RESID 52 (L): HA 4.122 4.122 3.924 0.198 RESID 52 (L): C 176.645 176.645 178.146 -1.501 RESID 52 (L): CA 56.660 56.660 57.330 -0.670 RESID 52 (L): CB 42.700 42.700 42.054 0.646 RESID 52 (L): H 7.470 7.470 8.132 -0.662 RESID 55 (K): C 175.670 175.670 176.008 -0.338 RESID 56 (K): N 122.430 122.430 121.578 0.852 RESID 56 (K): HA 4.030 4.030 4.416 -0.386 RESID 56 (K): C 172.850 172.850 175.982 -3.132 RESID 56 (K): CA 54.530 54.530 55.722 -1.192 RESID 56 (K): CB 34.440 34.440 33.164 1.276 RESID 56 (K): H 7.245 7.245 7.556 -0.311 RESID 57 (D): N 118.867 118.867 122.987 -4.120 RESID 57 (D): HA 4.530 4.530 4.141 0.389 RESID 57 (D): C 176.710 176.710 175.513 1.197 RESID 57 (D): CA 52.500 52.500 54.881 -2.381 RESID 57 (D): CB 40.320 40.320 40.682 -0.362 RESID 57 (D): H 7.867 7.867 8.005 -0.138 RESID 58 (W): N 128.827 128.827 121.911 6.916 RESID 58 (W): HA 4.540 4.540 4.727 -0.187 RESID 58 (W): C 178.390 178.390 177.613 0.777 RESID 58 (W): CA 52.860 52.860 59.115 -6.255 RESID 58 (W): CB 29.420 29.420 29.513 -0.093 RESID 58 (W): H 8.790 8.790 7.966 0.824 RESID 59 (S): N 117.724 117.724 114.204 3.520 RESID 59 (S): HA 4.143 4.143 4.468 -0.325 RESID 59 (S): C 174.471 174.471 175.064 -0.593 RESID 59 (S): CA 62.350 62.350 59.452 2.898 RESID 59 (S): CB 63.110 63.110 63.280 -0.170 RESID 59 (S): H 8.637 8.637 8.096 0.541 RESID 60 (D): N 121.042 121.042 119.541 1.501 RESID 60 (D): C 176.206 176.206 176.665 -0.459 RESID 60 (D): CB 42.560 42.560 40.855 1.705 RESID 60 (D): H 8.895 8.895 8.288 0.607 RESID 61 (H): N 121.519 121.519 117.083 4.436 RESID 61 (H): HA 4.490 4.490 4.322 0.168 RESID 61 (H): C 174.546 174.546 174.152 0.394 RESID 61 (H): CA 57.940 57.940 56.208 1.732 RESID 61 (H): CB 39.410 39.410 31.003 8.406 RESID 61 (H): H 7.958 7.958 7.391 0.567 RESID 62 (A): N 122.256 122.256 118.161 4.095 RESID 62 (A): C 175.294 175.294 174.539 0.755 RESID 62 (A): CB 22.470 22.470 22.464 0.006 RESID 62 (A): H 8.575 8.575 8.635 -0.060 RESID 63 (L): N 118.904 118.904 120.202 -1.298 RESID 63 (L): HA 5.654 5.654 4.891 0.763 RESID 63 (L): C 174.445 174.445 176.466 -2.021 RESID 63 (L): CA 53.930 53.930 53.010 0.920 RESID 63 (L): CB 44.300 44.300 42.378 1.922 RESID 63 (L): H 9.150 9.150 8.612 0.538 RESID 64 (W): N 125.367 125.367 126.728 -1.361 RESID 64 (W): C 174.010 174.010 175.539 -1.529 RESID 64 (W): CB 32.210 32.210 30.940 1.270 RESID 64 (W): H 9.590 9.590 8.508 1.082 RESID 65 (W): N 129.982 129.982 128.925 1.057 RESID 65 (W): HA 4.980 4.980 4.778 0.202 RESID 65 (W): C 174.335 174.335 176.415 -2.080 RESID 65 (W): CA 51.440 51.440 54.274 -2.834 RESID 65 (W): CB 30.490 30.490 29.937 0.553 RESID 65 (W): H 8.277 8.277 9.019 -0.742 RESID 66 (E): N 129.112 129.112 128.222 0.890 RESID 66 (E): HA 3.300 3.300 3.925 -0.625 RESID 66 (E): C 178.595 178.595 177.016 1.579 RESID 66 (E): CA 59.920 59.920 58.809 1.111 RESID 66 (E): CB 29.060 29.060 28.910 0.150 RESID 66 (E): H 8.969 8.969 8.639 0.330 RESID 67 (K): N 117.492 117.492 120.066 -2.574 RESID 67 (K): HA 3.702 3.702 3.889 -0.187 RESID 67 (K): C 176.361 176.361 176.899 -0.538 RESID 67 (K): CA 58.660 58.660 58.813 -0.153 RESID 67 (K): CB 32.020 32.020 31.441 0.579 RESID 67 (K): H 7.860 7.860 8.108 -0.248 RESID 68 (K): N 121.233 121.233 115.694 5.539 RESID 68 (K): HA 3.935 3.935 4.198 -0.263 RESID 68 (K): C 174.183 174.183 175.595 -1.412 RESID 68 (K): CA 53.400 53.400 55.366 -1.966 RESID 68 (K): CB 32.200 32.200 32.174 0.026 RESID 68 (K): H 7.500 7.500 7.365 0.135 RESID 69 (R): N 121.125 121.125 116.978 4.147 RESID 69 (R): HA 2.890 2.890 4.075 -1.185 RESID 69 (R): C 173.984 173.984 175.811 -1.827 RESID 69 (R): CA 56.316 56.316 57.072 -0.756 RESID 69 (R): CB 27.090 27.090 26.900 0.190 RESID 69 (R): H 7.500 7.500 8.304 -0.804 RESID 70 (T): N 110.478 110.478 112.061 -1.583 RESID 70 (T): HA 4.650 4.650 3.564 1.086 RESID 70 (T): C 171.846 171.846 172.339 -0.493 RESID 70 (T): CA 61.630 61.630 59.168 2.462 RESID 70 (T): CB 72.210 72.210 70.110 2.100 RESID 70 (T): H 6.280 6.280 7.590 -1.310 RESID 71 (W): N 127.244 127.244 119.409 7.835 RESID 71 (W): HA 4.750 4.750 5.525 -0.775 RESID 71 (W): C 177.303 177.303 175.720 1.583 RESID 71 (W): CA 56.240 56.240 55.421 0.819 RESID 71 (W): CB 30.500 30.500 32.314 -1.814 RESID 71 (W): H 8.795 8.795 7.888 0.907 RESID 72 (L): N 125.202 125.202 122.347 2.855 RESID 72 (L): HA 4.500 4.500 4.791 -0.291 RESID 72 (L): C 175.667 175.667 176.553 -0.886 RESID 72 (L): CA 52.510 52.510 54.285 -1.776 RESID 72 (L): CB 38.240 38.240 41.289 -3.049 RESID 72 (L): H 9.175 9.175 8.267 0.908 RESID 73 (L): N 119.170 119.170 124.266 -5.096 RESID 73 (L): HA 4.380 4.380 4.412 -0.032 RESID 73 (L): C 178.139 178.139 176.705 1.434 RESID 73 (L): CA 54.700 54.700 55.551 -0.851 RESID 73 (L): CB 42.170 42.170 42.573 -0.403 RESID 73 (L): H 7.280 7.280 8.445 -1.165 RESID 74 (K): N 119.766 119.766 118.418 1.348 RESID 74 (K): HA 4.435 4.435 4.318 0.117 RESID 74 (K): C 176.601 176.601 177.165 -0.564 RESID 74 (K): CA 54.660 54.660 56.585 -1.925 RESID 74 (K): CB 28.540 28.540 33.280 -4.740 RESID 74 (K): H 7.865 7.865 7.734 0.131 RESID 75 (T): N 115.636 115.636 114.124 1.512 RESID 75 (T): HA 3.800 3.800 4.293 -0.493 RESID 75 (T): C 174.806 174.806 175.100 -0.294 RESID 75 (T): CA 64.650 64.650 63.756 0.894 RESID 75 (T): CB 68.260 68.260 69.072 -0.812 RESID 75 (T): H 7.910 7.910 8.634 -0.724 RESID 76 (H): N 116.767 116.767 118.042 -1.275 RESID 76 (H): C 176.370 176.370 174.982 1.388 RESID 76 (H): CB 30.210 30.210 29.561 0.649 RESID 76 (H): H 8.965 8.965 8.262 0.703 RESID 77 (W): N 123.905 123.905 119.390 4.515 RESID 77 (W): C 175.584 175.584 174.992 0.592 RESID 77 (W): CB 30.390 30.390 29.705 0.685 RESID 77 (W): H 7.635 7.635 7.549 0.086 RESID 78 (T): N 108.440 108.440 114.814 -6.374 RESID 78 (T): HA 4.900 4.900 4.213 0.687 RESID 78 (T): C 175.691 175.691 175.899 -0.208 RESID 78 (T): CA 59.500 59.500 64.220 -4.720 RESID 78 (T): CB 70.600 70.600 69.816 0.784 RESID 78 (T): H 7.030 7.030 7.667 -0.637 RESID 79 (L): N 119.766 119.766 121.586 -1.820 RESID 79 (L): HA 4.040 4.040 4.057 -0.017 RESID 79 (L): C 179.734 179.734 179.231 0.503 RESID 79 (L): CA 58.750 58.750 59.263 -0.513 RESID 79 (L): CB 40.450 40.450 41.562 -1.112 RESID 79 (L): H 8.045 8.045 8.446 -0.401 RESID 80 (D): N 118.407 118.407 118.141 0.266 RESID 80 (D): HA 4.440 4.440 4.386 0.054 RESID 80 (D): C 179.152 179.152 178.143 1.009 RESID 80 (D): CA 57.320 57.320 57.090 0.230 RESID 80 (D): CB 40.320 40.320 40.733 -0.414 RESID 80 (D): H 8.935 8.935 8.881 0.054 RESID 81 (K): N 123.300 123.300 118.512 4.788 RESID 81 (K): HA 3.700 3.700 3.859 -0.159 RESID 81 (K): C 178.721 178.721 177.931 0.790 RESID 81 (K): CA 59.020 59.020 58.898 0.122 RESID 81 (K): CB 31.640 31.640 32.024 -0.384 RESID 81 (K): H 8.055 8.055 8.222 -0.167 RESID 82 (Y): N 115.690 115.690 117.508 -1.818 RESID 82 (Y): HA 4.580 4.580 4.427 0.153 RESID 82 (Y): C 176.164 176.164 176.043 0.121 RESID 82 (Y): CA 61.750 61.750 59.667 2.083 RESID 82 (Y): CB 40.750 40.750 39.772 0.979 RESID 82 (Y): H 7.730 7.730 7.609 0.121 RESID 83 (G): N 108.212 108.212 106.506 1.706 RESID 83 (G): C 174.555 174.555 174.203 0.352 RESID 83 (G): CA 45.510 45.510 44.929 0.581 RESID 83 (G): H 8.030 8.030 7.347 0.683 RESID 84 (I): N 122.960 122.960 120.626 2.334 RESID 84 (I): HA 3.370 3.370 4.195 -0.825 RESID 84 (I): C 173.611 173.611 175.086 -1.475 RESID 84 (I): CA 61.700 61.700 61.604 0.096 RESID 84 (I): CB 37.610 37.610 39.033 -1.423 RESID 84 (I): H 7.850 7.850 8.049 -0.199 RESID 85 (Q): N 125.429 125.429 124.192 1.237 RESID 85 (Q): HA 3.880 3.880 3.729 0.151 RESID 85 (Q): C 174.756 174.756 175.923 -1.167 RESID 85 (Q): CA 53.720 53.720 54.638 -0.918 RESID 85 (Q): CB 31.150 31.150 30.911 0.239 RESID 85 (Q): H 7.700 7.700 8.138 -0.438 RESID 86 (A): N 118.217 118.217 120.913 -2.696 RESID 86 (A): HA 3.800 3.800 4.376 -0.576 RESID 86 (A): C 177.201 177.201 177.322 -0.121 RESID 86 (A): CA 54.080 54.080 53.205 0.875 RESID 86 (A): CB 18.410 18.410 18.725 -0.315 RESID 86 (A): H 6.886 6.886 8.112 -1.226 RESID 87 (D): N 113.647 113.647 117.765 -4.118 RESID 87 (D): HA 4.420 4.420 4.560 -0.140 RESID 87 (D): C 176.218 176.218 175.207 1.011 RESID 87 (D): CA 54.060 54.060 53.825 0.235 RESID 87 (D): CB 39.600 39.600 40.871 -1.272 RESID 87 (D): H 8.223 8.223 8.046 0.177 RESID 88 (A): N 124.145 124.145 123.253 0.892 RESID 88 (A): HA 4.306 4.306 4.606 -0.300 RESID 88 (A): C 176.630 176.630 176.296 0.334 RESID 88 (A): CA 53.320 53.320 51.561 1.759 RESID 88 (A): CB 20.020 20.020 19.558 0.462 RESID 88 (A): H 7.941 7.941 7.118 0.823 RESID 89 (K): N 120.897 120.897 126.084 -5.187 RESID 89 (K): HA 4.826 4.826 4.660 0.166 RESID 89 (K): C 176.161 176.161 176.117 0.044 RESID 89 (K): CA 54.736 54.736 55.313 -0.577 RESID 89 (K): CB 32.390 32.390 32.578 -0.188 RESID 89 (K): H 8.500 8.500 8.603 -0.103 RESID 90 (L): N 122.960 122.960 124.011 -1.051 RESID 90 (L): HA 5.075 5.075 4.453 0.622 RESID 90 (L): C 176.394 176.394 177.170 -0.776 RESID 90 (L): CA 53.060 53.060 54.189 -1.129 RESID 90 (L): CB 44.850 44.850 43.248 1.602 RESID 90 (L): H 8.566 8.566 8.862 -0.296 RESID 91 (Q): N 119.538 119.538 116.137 3.401 RESID 91 (Q): HA 5.710 5.710 4.901 0.809 RESID 91 (Q): C 174.144 174.144 174.558 -0.414 RESID 91 (Q): CA 54.360 54.360 54.784 -0.424 RESID 91 (Q): CB 32.290 32.290 32.905 -0.615 RESID 91 (Q): H 9.060 9.060 8.138 0.922 RESID 92 (F): N 125.674 125.674 120.395 5.279 RESID 92 (F): HA 5.700 5.700 5.336 0.364 RESID 92 (F): C 174.537 174.537 173.993 0.544 RESID 92 (F): CA 54.190 54.190 56.634 -2.444 RESID 92 (F): CB 41.080 41.080 43.650 -2.570 RESID 92 (F): H 9.290 9.290 9.712 -0.422 RESID 93 (T): N 124.543 124.543 118.272 6.271 RESID 93 (T): HA 5.100 5.100 4.948 0.152 RESID 93 (T): C 180.164 180.164 171.705 8.459 RESID 93 (T): CA 58.830 58.830 59.277 -0.447 RESID 93 (T): CB 73.610 73.610 71.370 2.240 RESID 93 (T): H 8.945 8.945 8.782 0.163 N HA C CA CB H RESID 3 (L): -0.986 0.296 -1.384 -1.369 0.070 -0.217 RESID 4 (D): 1.319 0.107 -1.295 -2.180 0.431 -0.232 RESID 5 (G): 3.589 ----- -1.863 0.797 ----- 0.056 RESID 6 (I): 0.142 0.459 -1.776 -3.773 0.331 -0.210 RESID 7 (R): 8.460 -0.182 0.535 -1.097 -1.530 0.097 RESID 8 (M): 11.783 -0.551 0.542 -1.232 1.020 0.843 RESID 9 (P): ----- -0.010 -0.293 -1.681 0.580 ----- RESID 10 (D): 4.973 -0.257 1.368 0.025 -0.448 -0.066 RESID 11 (G): 2.551 ----- -0.389 -0.544 ----- -0.113 RESID 12 (C): -1.019 0.193 0.677 -1.790 -0.438 -0.443 RESID 13 (Y): 3.976 0.036 2.800 0.972 -1.449 0.869 RESID 14 (A): -1.530 0.011 0.414 -0.115 0.638 0.089 RESID 15 (D): -5.226 -0.235 -0.035 -0.566 -3.068 -0.218 RESID 16 (G): -1.799 ----- 0.961 0.048 ----- -0.175 RESID 17 (T): -1.042 0.341 -0.152 -0.316 2.410 0.250 RESID 18 (W): -0.788 0.108 0.144 -2.112 0.776 1.270 RESID 19 (E): -0.988 -0.012 0.244 0.838 -0.936 0.239 RESID 20 (L): 7.154 0.071 -0.310 -0.407 -1.436 0.190 RESID 21 (S): 4.777 -0.206 0.521 0.744 -0.966 0.173 RESID 22 (V): 4.246 -0.062 -0.884 0.058 -1.042 0.505 RESID 23 (H): 2.953 0.400 0.444 -0.321 -2.369 0.180 RESID 24 (V): 2.339 0.687 1.665 -6.440 -0.341 0.404 RESID 25 (T): 3.422 -0.450 2.676 4.344 -2.295 -0.373 RESID 27 (V): -3.718 0.375 ----- -8.305 -6.626 -0.365 RESID 28 (N): 1.510 -0.084 ----- -0.601 -0.840 -0.470 RESID 29 (R): -3.370 0.099 -0.934 0.063 2.605 -0.853 RESID 30 (D): 5.173 0.827 1.140 0.249 -0.504 0.355 RESID 31 (V): 4.655 -0.278 -0.295 0.548 -1.732 1.215 RESID 32 (T): 7.004 0.189 0.340 0.727 -1.221 0.241 RESID 33 (L): 1.830 -0.078 -1.195 -1.293 1.052 0.552 RESID 34 (R): -1.659 -0.007 1.324 0.024 -0.164 -0.380 RESID 35 (V): 1.001 -0.097 -0.517 -0.505 0.768 0.829 RESID 36 (T): -4.533 2.190 -0.187 0.447 0.714 -1.590 RESID 37 (G): -1.426 ----- -1.313 -0.079 ----- 0.417 RESID 38 (E): -3.326 0.013 -0.250 -0.592 1.119 0.211 RESID 39 (V): -0.689 -0.135 -0.456 2.063 -1.362 -0.507 RESID 40 (H): -3.344 0.545 1.057 -0.916 0.251 -0.149 RESID 41 (I): -0.167 -0.277 1.330 -3.234 -3.628 0.663 RESID 42 (G): 2.393 ----- 0.305 -0.859 ----- 1.039 RESID 43 (G): 0.626 ----- 0.318 1.299 ----- -1.310 RESID 44 (V): -0.923 -0.625 -1.094 -0.482 -1.286 -0.781 RESID 45 (M): -2.083 -0.975 -1.289 0.053 0.414 0.112 RESID 46 (L): -3.673 -0.272 -0.173 0.302 0.692 -0.272 RESID 47 (K): -1.247 -0.398 -0.678 -1.221 0.211 -1.060 RESID 48 (L): -1.174 -0.716 -0.383 0.035 -0.531 0.268 RESID 49 (V): -4.098 -0.356 0.469 -1.095 -0.222 -1.408 RESID 50 (E): 0.123 -0.229 -0.459 -0.558 -0.044 -1.348 RESID 51 (K): -2.015 0.111 -2.307 -2.116 0.117 0.062 RESID 52 (L): 0.935 0.198 -1.501 -0.670 0.646 -0.662 RESID 55 (K): ----- ----- -0.338 ----- ----- ----- RESID 56 (K): 0.852 -0.386 -3.132 -1.192 1.276 -0.311 RESID 57 (D): -4.120 0.389 1.197 -2.381 -0.362 -0.138 RESID 58 (W): 6.916 -0.187 0.777 -6.255 -0.093 0.824 RESID 59 (S): 3.520 -0.325 -0.593 2.898 -0.170 0.541 RESID 60 (D): 1.501 ----- -0.459 ----- 1.705 0.607 RESID 61 (H): 4.436 0.168 0.394 1.732 8.406 0.567 RESID 62 (A): 4.095 ----- 0.755 ----- 0.006 -0.060 RESID 63 (L): -1.298 0.763 -2.021 0.920 1.922 0.538 RESID 64 (W): -1.361 ----- -1.529 ----- 1.270 1.082 RESID 65 (W): 1.057 0.202 -2.080 -2.834 0.553 -0.742 RESID 66 (E): 0.890 -0.625 1.579 1.111 0.150 0.330 RESID 67 (K): -2.574 -0.187 -0.538 -0.153 0.579 -0.248 RESID 68 (K): 5.539 -0.263 -1.412 -1.966 0.026 0.135 RESID 69 (R): 4.147 -1.185 -1.827 -0.756 0.190 -0.804 RESID 70 (T): -1.583 1.086 -0.493 2.462 2.100 -1.310 RESID 71 (W): 7.835 -0.775 1.583 0.819 -1.814 0.907 RESID 72 (L): 2.855 -0.291 -0.886 -1.776 -3.049 0.908 RESID 73 (L): -5.096 -0.032 1.434 -0.851 -0.403 -1.165 RESID 74 (K): 1.348 0.117 -0.564 -1.925 -4.740 0.131 RESID 75 (T): 1.512 -0.493 -0.294 0.894 -0.812 -0.724 RESID 76 (H): -1.275 ----- 1.388 ----- 0.649 0.703 RESID 77 (W): 4.515 ----- 0.592 ----- 0.685 0.086 RESID 78 (T): -6.374 0.687 -0.208 -4.720 0.784 -0.637 RESID 79 (L): -1.820 -0.017 0.503 -0.513 -1.112 -0.401 RESID 80 (D): 0.266 0.054 1.009 0.230 -0.414 0.054 RESID 81 (K): 4.788 -0.159 0.790 0.122 -0.384 -0.167 RESID 82 (Y): -1.818 0.153 0.121 2.083 0.979 0.121 RESID 83 (G): 1.706 ----- 0.352 0.581 ----- 0.683 RESID 84 (I): 2.334 -0.825 -1.475 0.096 -1.423 -0.199 RESID 85 (Q): 1.237 0.151 -1.167 -0.918 0.239 -0.438 RESID 86 (A): -2.696 -0.576 -0.121 0.875 -0.315 -1.226 RESID 87 (D): -4.118 -0.140 1.011 0.235 -1.272 0.177 RESID 88 (A): 0.892 -0.300 0.334 1.759 0.462 0.823 RESID 89 (K): -5.187 0.166 0.044 -0.577 -0.188 -0.103 RESID 90 (L): -1.051 0.622 -0.776 -1.129 1.602 -0.296 RESID 91 (Q): 3.401 0.809 -0.414 -0.424 -0.615 0.922 RESID 92 (F): 5.279 0.364 0.544 -2.444 -2.570 -0.422 RESID 93 (T): 6.271 0.152 8.459 -0.447 2.240 0.163 DATA CS_STAT_INFO N RMS: 3.663 ppm Count: 87 Average Difference: -0.841 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 88 Average Difference: 0.006 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.440 ppm Count: 87 Average Difference: -0.029 +/- 1.448 ppm DATA CS_STAT_INFO CA RMS: 1.980 ppm Count: 83 Average Difference: 0.559 +/- 1.911 ppm DATA CS_STAT_INFO CB RMS: 1.796 ppm Count: 81 Average Difference: 0.176 +/- 1.799 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 87 Average Difference: 0.016 +/- 0.644 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.620 0.716 RESID 2 (A): HA 4.210 4.210 4.515 -0.305 RESID 2 (A): C 177.598 177.598 176.267 1.331 RESID 2 (A): CA 52.440 52.440 51.623 0.817 RESID 2 (A): CB 19.030 19.030 19.491 -0.461 RESID 2 (A): H 8.018 8.018 8.282 -0.264 RESID 3 (L): N 121.125 121.125 122.128 -1.003 RESID 3 (L): HA 4.210 4.210 4.155 0.055 RESID 3 (L): C 177.094 177.094 176.916 0.178 RESID 3 (L): CA 55.320 55.320 56.656 -1.336 RESID 3 (L): CB 42.170 42.170 42.248 -0.078 RESID 3 (L): H 8.057 8.057 8.402 -0.345 RESID 4 (D): N 119.766 119.766 115.248 4.518 RESID 4 (D): HA 4.475 4.475 4.601 -0.126 RESID 4 (D): C 176.509 176.509 175.916 0.593 RESID 4 (D): CA 54.550 54.550 54.127 0.423 RESID 4 (D): CB 40.950 40.950 41.516 -0.566 RESID 4 (D): H 8.145 8.145 7.997 0.148 RESID 5 (G): N 108.440 108.440 108.665 -0.225 RESID 5 (G): C 173.692 173.692 175.235 -1.543 RESID 5 (G): CA 45.310 45.310 44.022 1.288 RESID 5 (G): H 8.110 8.110 8.138 -0.028 RESID 6 (I): N 119.766 119.766 118.859 0.907 RESID 6 (I): HA 4.100 4.100 3.674 0.426 RESID 6 (I): C 175.525 175.525 176.625 -1.100 RESID 6 (I): CA 60.710 60.710 64.162 -3.452 RESID 6 (I): CB 38.430 38.430 38.119 0.311 RESID 6 (I): H 7.790 7.790 7.280 0.510 RESID 7 (R): N 125.657 125.657 117.617 8.040 RESID 7 (R): HA 4.210 4.210 4.386 -0.176 RESID 7 (R): C 175.810 175.810 174.944 0.866 RESID 7 (R): CA 55.640 55.640 56.542 -0.902 RESID 7 (R): CB 30.990 30.990 31.237 -0.247 RESID 7 (R): H 8.410 8.410 8.034 0.376 RESID 8 (M): N 123.598 123.598 118.548 5.050 RESID 8 (M): HA 4.210 4.210 5.002 -0.792 RESID 8 (M): C 174.950 174.950 174.607 0.343 RESID 8 (M): CA 55.330 55.330 52.765 2.565 RESID 8 (M): CB 31.730 31.730 33.182 -1.452 RESID 8 (M): H 8.495 8.495 7.676 0.819 RESID 9 (P): HA 4.290 4.290 4.502 -0.212 RESID 9 (P): C 176.228 176.228 176.047 0.181 RESID 9 (P): CA 63.370 63.370 64.312 -0.942 RESID 9 (P): CB 31.820 31.820 30.622 1.198 RESID 10 (D): N 117.952 117.952 116.613 1.339 RESID 10 (D): HA 4.420 4.420 4.618 -0.198 RESID 10 (D): C 176.714 176.714 176.976 -0.262 RESID 10 (D): CA 54.130 54.130 53.114 1.016 RESID 10 (D): CB 40.430 40.430 41.418 -0.988 RESID 10 (D): H 8.076 8.076 8.257 -0.181 RESID 11 (G): N 108.663 108.663 106.213 2.450 RESID 11 (G): C 173.819 173.819 175.593 -1.774 RESID 11 (G): CA 45.300 45.300 45.664 -0.364 RESID 11 (G): H 8.255 8.255 7.951 0.304 RESID 12 (C): N 118.179 118.179 122.044 -3.865 RESID 12 (C): HA 4.550 4.550 4.386 0.164 RESID 12 (C): C 174.073 174.073 174.358 -0.285 RESID 12 (C): CA 58.420 58.420 61.406 -2.986 RESID 12 (C): CB 28.400 28.400 28.311 0.089 RESID 12 (C): H 7.850 7.850 8.439 -0.589 RESID 13 (Y): N 120.897 120.897 115.714 5.183 RESID 13 (Y): HA 4.550 4.550 4.570 -0.020 RESID 13 (Y): C 176.748 176.748 174.082 2.666 RESID 13 (Y): CA 58.470 58.470 57.893 0.577 RESID 13 (Y): CB 39.210 39.210 40.418 -1.208 RESID 13 (Y): H 8.550 8.550 7.919 0.631 RESID 14 (A): N 124.750 124.750 124.913 -0.163 RESID 14 (A): HA 4.190 4.190 4.421 -0.231 RESID 14 (A): C 177.181 177.181 177.232 -0.051 RESID 14 (A): CA 53.530 53.530 51.907 1.623 RESID 14 (A): CB 18.630 18.630 19.150 -0.520 RESID 14 (A): H 8.615 8.615 8.400 0.214 RESID 15 (D): N 117.500 117.500 125.028 -7.528 RESID 15 (D): HA 4.480 4.480 4.539 -0.059 RESID 15 (D): C 176.708 176.708 177.114 -0.406 RESID 15 (D): CA 53.500 53.500 53.670 -0.170 RESID 15 (D): CB 40.730 40.730 40.944 -0.214 RESID 15 (D): H 7.960 7.960 8.793 -0.833 RESID 16 (G): N 108.891 108.891 108.318 0.573 RESID 16 (G): C 174.373 174.373 174.811 -0.438 RESID 16 (G): CA 45.370 45.370 45.096 0.274 RESID 16 (G): H 8.344 8.344 8.076 0.268 RESID 17 (T): N 110.929 110.929 113.680 -2.751 RESID 17 (T): HA 4.640 4.640 3.965 0.675 RESID 17 (T): C 173.620 173.620 173.770 -0.150 RESID 17 (T): CA 60.540 60.540 61.587 -1.047 RESID 17 (T): CB 72.100 72.100 69.838 2.263 RESID 17 (T): H 7.850 7.850 7.761 0.088 RESID 18 (W): N 117.728 117.728 119.105 -1.377 RESID 18 (W): HA 4.945 4.945 4.998 -0.053 RESID 18 (W): C 174.164 174.164 173.950 0.214 RESID 18 (W): CA 54.620 54.620 56.264 -1.644 RESID 18 (W): CB 30.650 30.650 31.001 -0.351 RESID 18 (W): H 8.640 8.640 7.810 0.830 RESID 19 (E): N 117.728 117.728 118.845 -1.117 RESID 19 (E): HA 4.851 4.851 4.859 -0.008 RESID 19 (E): C 174.786 174.786 174.458 0.328 RESID 19 (E): CA 55.710 55.710 54.962 0.748 RESID 19 (E): CB 31.500 31.500 33.306 -1.806 RESID 19 (E): H 8.744 8.744 8.499 0.245 RESID 20 (L): N 126.668 126.668 118.915 7.753 RESID 20 (L): HA 4.880 4.880 4.779 0.101 RESID 20 (L): C 175.123 175.123 175.156 -0.033 RESID 20 (L): CA 53.252 53.252 53.603 -0.352 RESID 20 (L): CB 45.280 45.280 47.038 -1.758 RESID 20 (L): H 8.980 8.980 8.745 0.235 RESID 21 (S): N 121.804 121.804 116.809 4.995 RESID 21 (S): HA 4.894 4.894 4.864 0.030 RESID 21 (S): C 173.483 173.483 172.636 0.847 RESID 21 (S): CA 57.880 57.880 57.563 0.317 RESID 21 (S): CB 63.920 63.920 64.392 -0.472 RESID 21 (S): H 8.785 8.785 8.379 0.406 RESID 22 (V): N 125.881 125.881 123.039 2.842 RESID 22 (V): HA 4.370 4.370 4.426 -0.056 RESID 22 (V): C 173.953 173.953 174.580 -0.627 RESID 22 (V): CA 60.440 60.440 60.564 -0.124 RESID 22 (V): CB 34.350 34.350 35.321 -0.971 RESID 22 (V): H 8.865 8.865 8.342 0.523 RESID 23 (H): N 126.560 126.560 123.129 3.431 RESID 23 (H): HA 5.220 5.220 4.783 0.437 RESID 23 (H): C 174.596 174.596 174.158 0.438 RESID 23 (H): CA 55.250 55.250 55.525 -0.275 RESID 23 (H): CB 30.550 30.550 32.659 -2.109 RESID 23 (H): H 8.810 8.810 8.551 0.259 RESID 24 (V): N 130.587 130.587 126.515 4.072 RESID 24 (V): HA 5.230 5.230 4.653 0.577 RESID 24 (V): C 177.426 177.426 177.060 0.366 RESID 24 (V): CA 55.530 55.530 61.809 -6.279 RESID 24 (V): CB 31.040 31.040 30.929 0.111 RESID 24 (V): H 9.043 9.043 8.567 0.476 RESID 25 (T): N 122.484 122.484 120.064 2.420 RESID 25 (T): HA 3.970 3.970 4.379 -0.409 RESID 25 (T): C 177.437 177.437 175.926 1.511 RESID 25 (T): CA 66.470 66.470 64.013 2.457 RESID 25 (T): CB 68.220 68.220 69.171 -0.951 RESID 25 (T): H 8.245 8.245 8.696 -0.451 RESID 27 (V): N 114.090 114.090 115.547 -1.457 RESID 27 (V): HA 4.500 4.500 4.180 0.320 RESID 27 (V): CA 54.220 54.220 62.198 -7.978 RESID 27 (V): CB 27.060 27.060 33.656 -6.596 RESID 27 (V): H 6.977 6.977 7.443 -0.466 RESID 28 (N): N 116.829 116.829 117.094 -0.265 RESID 28 (N): HA 4.299 4.299 4.527 -0.228 RESID 28 (N): CA 53.650 53.650 54.488 -0.838 RESID 28 (N): CB 37.110 37.110 37.564 -0.454 RESID 28 (N): H 7.897 7.897 7.938 -0.041 RESID 29 (R): N 114.310 114.310 116.622 -2.312 RESID 29 (R): HA 4.700 4.700 4.719 -0.019 RESID 29 (R): C 173.347 173.347 173.953 -0.606 RESID 29 (R): CA 54.900 54.900 54.624 0.276 RESID 29 (R): CB 34.700 34.700 32.432 2.268 RESID 29 (R): H 6.787 6.787 7.715 -0.928 RESID 30 (D): N 124.071 124.071 118.312 5.759 RESID 30 (D): HA 5.475 5.475 4.681 0.794 RESID 30 (D): C 175.354 175.354 174.650 0.704 RESID 30 (D): CA 53.660 53.660 53.163 0.497 RESID 30 (D): CB 42.260 42.260 42.400 -0.140 RESID 30 (D): H 8.760 8.760 8.364 0.396 RESID 31 (V): N 123.300 123.300 118.424 4.876 RESID 31 (V): HA 4.270 4.270 4.493 -0.223 RESID 31 (V): C 174.203 174.203 174.471 -0.268 RESID 31 (V): CA 60.700 60.700 60.486 0.214 RESID 31 (V): CB 34.620 34.620 36.345 -1.725 RESID 31 (V): H 9.187 9.187 7.895 1.292 RESID 32 (T): N 119.766 119.766 113.169 6.597 RESID 32 (T): HA 5.095 5.095 4.967 0.128 RESID 32 (T): C 173.547 173.547 173.226 0.321 RESID 32 (T): CA 60.550 60.550 59.850 0.700 RESID 32 (T): CB 70.170 70.170 71.065 -0.895 RESID 32 (T): H 8.360 8.360 8.057 0.303 RESID 33 (L): N 124.522 124.522 122.379 2.143 RESID 33 (L): HA 4.590 4.590 4.660 -0.070 RESID 33 (L): C 174.691 174.691 175.793 -1.102 RESID 33 (L): CA 52.580 52.580 53.767 -1.187 RESID 33 (L): CB 45.410 45.410 44.490 0.920 RESID 33 (L): H 8.750 8.750 8.254 0.496 RESID 34 (R): N 122.712 122.712 124.550 -1.838 RESID 34 (R): HA 4.680 4.680 4.729 -0.049 RESID 34 (R): C 175.700 175.700 174.434 1.266 RESID 34 (R): CA 55.420 55.420 54.940 0.480 RESID 34 (R): CB 29.500 29.500 29.445 0.055 RESID 34 (R): H 8.345 8.345 8.768 -0.423 RESID 35 (V): N 117.728 117.728 117.835 -0.107 RESID 35 (V): HA 4.465 4.465 4.551 -0.086 RESID 35 (V): C 173.184 173.184 173.581 -0.397 RESID 35 (V): CA 58.670 58.670 59.139 -0.469 RESID 35 (V): CB 36.050 36.050 35.550 0.500 RESID 35 (V): H 8.640 8.640 7.773 0.867 RESID 36 (T): N 104.359 104.359 108.652 -4.293 RESID 36 (T): HA 4.660 4.660 2.436 2.224 RESID 36 (T): C 174.862 174.862 175.133 -0.271 RESID 36 (T): CA 59.010 59.010 59.355 -0.345 RESID 36 (T): CB 71.570 71.570 70.833 0.737 RESID 36 (T): H 6.220 6.220 7.989 -1.770 RESID 37 (G): N 105.946 105.946 106.422 -0.476 RESID 37 (G): C 173.394 173.394 174.435 -1.041 RESID 37 (G): CA 46.830 46.830 46.559 0.271 RESID 37 (G): H 9.160 9.160 8.340 0.820 RESID 38 (E): N 113.875 113.875 117.254 -3.379 RESID 38 (E): HA 4.290 4.290 4.239 0.051 RESID 38 (E): C 176.167 176.167 176.556 -0.389 RESID 38 (E): CA 55.500 55.500 56.068 -0.568 RESID 38 (E): CB 30.950 30.950 29.778 1.172 RESID 38 (E): H 7.500 7.500 7.270 0.230 RESID 39 (V): N 121.577 121.577 122.102 -0.525 RESID 39 (V): HA 3.820 3.820 3.973 -0.153 RESID 39 (V): C 174.651 174.651 174.924 -0.273 RESID 39 (V): CA 63.920 63.920 61.637 2.283 RESID 39 (V): CB 31.590 31.590 33.154 -1.564 RESID 39 (V): H 7.260 7.260 7.647 -0.387 RESID 40 (H): N 123.391 123.391 126.336 -2.945 RESID 40 (H): HA 5.212 5.212 4.615 0.597 RESID 40 (H): C 177.440 177.440 176.572 0.868 RESID 40 (H): CA 54.660 54.660 57.046 -2.386 RESID 40 (H): CB 30.910 30.910 31.164 -0.254 RESID 40 (H): H 8.285 8.285 8.379 -0.094 RESID 41 (I): N 124.071 124.071 124.194 -0.123 RESID 41 (I): HA 3.530 3.530 3.830 -0.300 RESID 41 (I): C 178.941 178.941 178.168 0.773 RESID 41 (I): CA 62.330 62.330 65.476 -3.146 RESID 41 (I): CB 34.230 34.230 37.839 -3.609 RESID 41 (I): H 8.863 8.863 8.728 0.135 RESID 42 (G): N 106.853 106.853 105.063 1.790 RESID 42 (G): C 175.669 175.669 175.658 0.011 RESID 42 (G): CA 45.320 45.320 46.367 -1.047 RESID 42 (G): H 9.720 9.720 8.724 0.996 RESID 43 (G): N 109.571 109.571 109.442 0.129 RESID 43 (G): C 175.847 175.847 175.299 0.548 RESID 43 (G): CA 47.000 47.000 45.565 1.435 RESID 43 (G): H 6.950 6.950 8.272 -1.322 RESID 44 (V): N 123.163 123.163 124.642 -1.479 RESID 44 (V): HA 3.115 3.115 3.547 -0.432 RESID 44 (V): C 176.804 176.804 177.806 -1.002 RESID 44 (V): CA 66.660 66.660 67.149 -0.489 RESID 44 (V): CB 30.730 30.730 32.097 -1.367 RESID 44 (V): H 7.860 7.860 8.718 -0.858 RESID 45 (M): N 115.913 115.913 117.543 -1.630 RESID 45 (M): HA 3.410 3.410 4.065 -0.655 RESID 45 (M): C 176.881 176.881 178.090 -1.209 RESID 45 (M): CA 59.830 59.830 59.480 0.350 RESID 45 (M): CB 32.310 32.310 31.682 0.628 RESID 45 (M): H 7.940 7.940 7.786 0.154 RESID 46 (L): N 118.291 118.291 120.806 -2.515 RESID 46 (L): HA 3.940 3.940 4.014 -0.074 RESID 46 (L): C 179.178 179.178 179.154 0.024 RESID 46 (L): CA 58.500 58.500 57.829 0.671 RESID 46 (L): CB 41.930 41.930 41.195 0.735 RESID 46 (L): H 7.550 7.550 7.699 -0.149 RESID 47 (K): N 118.142 118.142 119.397 -1.255 RESID 47 (K): HA 3.870 3.870 3.990 -0.120 RESID 47 (K): C 178.616 178.616 179.254 -0.638 RESID 47 (K): CA 57.980 57.980 59.332 -1.352 RESID 47 (K): CB 32.320 32.320 32.129 0.191 RESID 47 (K): H 7.665 7.665 8.565 -0.900 RESID 48 (L): N 119.385 119.385 120.639 -1.254 RESID 48 (L): HA 3.570 3.570 4.256 -0.686 RESID 48 (L): C 177.405 177.405 177.742 -0.337 RESID 48 (L): CA 57.790 57.790 57.750 0.040 RESID 48 (L): CB 41.590 41.590 42.086 -0.496 RESID 48 (L): H 7.975 7.975 7.816 0.159 RESID 49 (V): N 116.141 116.141 120.194 -4.053 RESID 49 (V): HA 2.990 2.990 3.465 -0.475 RESID 49 (V): C 178.564 178.564 178.073 0.491 RESID 49 (V): CA 66.310 66.310 67.231 -0.921 RESID 49 (V): CB 31.300 31.300 31.812 -0.512 RESID 49 (V): H 7.615 7.615 8.911 -1.296 RESID 50 (E): N 118.631 118.631 118.300 0.331 RESID 50 (E): HA 3.965 3.965 4.004 -0.039 RESID 50 (E): C 178.030 178.030 178.452 -0.422 RESID 50 (E): CA 58.500 58.500 58.863 -0.363 RESID 50 (E): CB 29.610 29.610 29.535 0.075 RESID 50 (E): H 7.575 7.575 8.733 -1.158 RESID 51 (K): N 117.053 117.053 118.912 -1.859 RESID 51 (K): HA 4.130 4.130 4.103 0.027 RESID 51 (K): C 176.956 176.956 177.577 -0.621 RESID 51 (K): CA 56.660 56.660 58.622 -1.962 RESID 51 (K): CB 32.660 32.660 33.151 -0.491 RESID 51 (K): H 7.490 7.490 7.368 0.122 RESID 52 (L): N 119.460 119.460 119.980 -0.520 RESID 52 (L): HA 4.122 4.122 4.274 -0.152 RESID 52 (L): C 176.645 176.645 176.986 -0.341 RESID 52 (L): CA 56.660 56.660 54.797 1.863 RESID 52 (L): CB 42.700 42.700 41.044 1.656 RESID 52 (L): H 7.470 7.470 8.137 -0.667 RESID 55 (K): C 175.670 175.670 175.333 0.337 RESID 56 (K): N 122.430 122.430 120.924 1.506 RESID 56 (K): HA 4.030 4.030 4.462 -0.432 RESID 56 (K): C 172.850 172.850 176.302 -3.452 RESID 56 (K): CA 54.530 54.530 56.322 -1.792 RESID 56 (K): CB 34.440 34.440 33.277 1.163 RESID 56 (K): H 7.245 7.245 8.219 -0.974 RESID 57 (D): N 118.867 118.867 121.565 -2.698 RESID 57 (D): HA 4.530 4.530 4.702 -0.172 RESID 57 (D): C 176.710 176.710 175.787 0.923 RESID 57 (D): CA 52.500 52.500 54.395 -1.895 RESID 57 (D): CB 40.320 40.320 42.077 -1.757 RESID 57 (D): H 7.867 7.867 8.657 -0.790 RESID 58 (W): N 128.827 128.827 122.998 5.829 RESID 58 (W): HA 4.540 4.540 4.756 -0.216 RESID 58 (W): C 178.390 178.390 177.057 1.333 RESID 58 (W): CA 52.860 52.860 57.831 -4.971 RESID 58 (W): CB 29.420 29.420 29.936 -0.516 RESID 58 (W): H 8.790 8.790 8.206 0.584 RESID 59 (S): N 117.724 117.724 115.282 2.442 RESID 59 (S): HA 4.143 4.143 3.695 0.448 RESID 59 (S): C 174.471 174.471 173.800 0.671 RESID 59 (S): CA 62.350 62.350 59.473 2.877 RESID 59 (S): CB 63.110 63.110 62.157 0.953 RESID 59 (S): H 8.637 8.637 7.815 0.822 RESID 60 (D): N 121.042 121.042 119.570 1.472 RESID 60 (D): C 176.206 176.206 175.453 0.753 RESID 60 (D): CB 42.560 42.560 41.324 1.236 RESID 60 (D): H 8.895 8.895 7.850 1.045 RESID 61 (H): N 121.519 121.519 117.703 3.816 RESID 61 (H): HA 4.490 4.490 4.382 0.108 RESID 61 (H): C 174.546 174.546 173.802 0.744 RESID 61 (H): CA 57.940 57.940 56.146 1.794 RESID 61 (H): CB 39.410 39.410 30.666 8.744 RESID 61 (H): H 7.958 7.958 7.240 0.718 RESID 62 (A): N 122.256 122.256 119.203 3.053 RESID 62 (A): C 175.294 175.294 174.800 0.494 RESID 62 (A): CB 22.470 22.470 22.689 -0.219 RESID 62 (A): H 8.575 8.575 7.982 0.593 RESID 63 (L): N 118.904 118.904 120.701 -1.797 RESID 63 (L): HA 5.654 5.654 4.879 0.775 RESID 63 (L): C 174.445 174.445 176.442 -1.997 RESID 63 (L): CA 53.930 53.930 53.114 0.816 RESID 63 (L): CB 44.300 44.300 42.128 2.172 RESID 63 (L): H 9.150 9.150 8.752 0.398 RESID 64 (W): N 125.367 125.367 126.491 -1.124 RESID 64 (W): C 174.010 174.010 175.042 -1.032 RESID 64 (W): CB 32.210 32.210 30.373 1.837 RESID 64 (W): H 9.590 9.590 8.509 1.081 RESID 65 (W): N 129.982 129.982 128.668 1.314 RESID 65 (W): HA 4.980 4.980 4.582 0.398 RESID 65 (W): C 174.335 174.335 176.303 -1.968 RESID 65 (W): CA 51.440 51.440 54.527 -3.087 RESID 65 (W): CB 30.490 30.490 29.887 0.603 RESID 65 (W): H 8.277 8.277 8.356 -0.079 RESID 66 (E): N 129.112 129.112 128.445 0.667 RESID 66 (E): HA 3.300 3.300 3.897 -0.597 RESID 66 (E): C 178.595 178.595 176.976 1.619 RESID 66 (E): CA 59.920 59.920 58.315 1.605 RESID 66 (E): CB 29.060 29.060 29.125 -0.065 RESID 66 (E): H 8.969 8.969 8.427 0.542 RESID 67 (K): N 117.492 117.492 118.714 -1.222 RESID 67 (K): HA 3.702 3.702 3.737 -0.035 RESID 67 (K): C 176.361 176.361 176.878 -0.517 RESID 67 (K): CA 58.660 58.660 58.235 0.425 RESID 67 (K): CB 32.020 32.020 31.655 0.365 RESID 67 (K): H 7.860 7.860 8.349 -0.489 RESID 68 (K): N 121.233 121.233 113.363 7.870 RESID 68 (K): HA 3.935 3.935 4.105 -0.170 RESID 68 (K): C 174.183 174.183 175.186 -1.003 RESID 68 (K): CA 53.400 53.400 55.515 -2.115 RESID 68 (K): CB 32.200 32.200 33.152 -0.952 RESID 68 (K): H 7.500 7.500 7.098 0.402 RESID 69 (R): N 121.125 121.125 117.751 3.374 RESID 69 (R): HA 2.890 2.890 3.137 -0.247 RESID 69 (R): C 173.984 173.984 173.896 0.088 RESID 69 (R): CA 56.316 56.316 56.275 0.041 RESID 69 (R): CB 27.090 27.090 26.548 0.542 RESID 69 (R): H 7.500 7.500 8.147 -0.647 RESID 70 (T): N 110.478 110.478 113.699 -3.221 RESID 70 (T): HA 4.650 4.650 3.667 0.983 RESID 70 (T): C 171.846 171.846 173.113 -1.267 RESID 70 (T): CA 61.630 61.630 60.398 1.232 RESID 70 (T): CB 72.210 72.210 70.539 1.671 RESID 70 (T): H 6.280 6.280 7.102 -0.822 RESID 71 (W): N 127.244 127.244 126.526 0.718 RESID 71 (W): HA 4.750 4.750 5.339 -0.589 RESID 71 (W): C 177.303 177.303 176.402 0.901 RESID 71 (W): CA 56.240 56.240 56.105 0.135 RESID 71 (W): CB 30.500 30.500 30.505 -0.005 RESID 71 (W): H 8.795 8.795 8.132 0.663 RESID 72 (L): N 125.202 125.202 122.117 3.085 RESID 72 (L): HA 4.500 4.500 4.784 -0.284 RESID 72 (L): C 175.667 175.667 176.567 -0.900 RESID 72 (L): CA 52.510 52.510 54.191 -1.681 RESID 72 (L): CB 38.240 38.240 41.149 -2.909 RESID 72 (L): H 9.175 9.175 8.296 0.879 RESID 73 (L): N 119.170 119.170 123.560 -4.390 RESID 73 (L): HA 4.380 4.380 4.535 -0.155 RESID 73 (L): C 178.139 178.139 176.833 1.306 RESID 73 (L): CA 54.700 54.700 55.499 -0.799 RESID 73 (L): CB 42.170 42.170 42.847 -0.677 RESID 73 (L): H 7.280 7.280 8.479 -1.199 RESID 74 (K): N 119.766 119.766 118.376 1.390 RESID 74 (K): HA 4.435 4.435 4.375 0.060 RESID 74 (K): C 176.601 176.601 177.261 -0.660 RESID 74 (K): CA 54.660 54.660 56.527 -1.867 RESID 74 (K): CB 28.540 28.540 33.664 -5.124 RESID 74 (K): H 7.865 7.865 7.760 0.105 RESID 75 (T): N 115.636 115.636 114.747 0.889 RESID 75 (T): HA 3.800 3.800 4.441 -0.641 RESID 75 (T): C 174.806 174.806 175.257 -0.451 RESID 75 (T): CA 64.650 64.650 64.089 0.561 RESID 75 (T): CB 68.260 68.260 68.915 -0.655 RESID 75 (T): H 7.910 7.910 8.739 -0.829 RESID 76 (H): N 116.767 116.767 117.604 -0.837 RESID 76 (H): C 176.370 176.370 174.994 1.376 RESID 76 (H): CB 30.210 30.210 29.782 0.428 RESID 76 (H): H 8.965 8.965 8.243 0.722 RESID 77 (W): N 123.905 123.905 119.202 4.703 RESID 77 (W): C 175.584 175.584 175.779 -0.195 RESID 77 (W): CB 30.390 30.390 29.291 1.099 RESID 77 (W): H 7.635 7.635 7.630 0.005 RESID 78 (T): N 108.440 108.440 114.915 -6.475 RESID 78 (T): HA 4.900 4.900 4.162 0.738 RESID 78 (T): C 175.691 175.691 175.527 0.164 RESID 78 (T): CA 59.500 59.500 63.541 -4.041 RESID 78 (T): CB 70.600 70.600 69.776 0.824 RESID 78 (T): H 7.030 7.030 7.610 -0.580 RESID 79 (L): N 119.766 119.766 120.929 -1.163 RESID 79 (L): HA 4.040 4.040 4.095 -0.055 RESID 79 (L): C 179.734 179.734 179.133 0.601 RESID 79 (L): CA 58.750 58.750 59.411 -0.661 RESID 79 (L): CB 40.450 40.450 41.273 -0.823 RESID 79 (L): H 8.045 8.045 8.600 -0.555 RESID 80 (D): N 118.407 118.407 118.840 -0.433 RESID 80 (D): HA 4.440 4.440 4.374 0.066 RESID 80 (D): C 179.152 179.152 178.242 0.910 RESID 80 (D): CA 57.320 57.320 57.144 0.176 RESID 80 (D): CB 40.320 40.320 40.535 -0.215 RESID 80 (D): H 8.935 8.935 8.825 0.110 RESID 81 (K): N 123.300 123.300 119.051 4.249 RESID 81 (K): HA 3.700 3.700 3.916 -0.216 RESID 81 (K): C 178.721 178.721 178.738 -0.017 RESID 81 (K): CA 59.020 59.020 58.915 0.105 RESID 81 (K): CB 31.640 31.640 31.986 -0.346 RESID 81 (K): H 8.055 8.055 8.313 -0.258 RESID 82 (Y): N 115.690 115.690 116.848 -1.158 RESID 82 (Y): HA 4.580 4.580 4.582 -0.002 RESID 82 (Y): C 176.164 176.164 176.084 0.080 RESID 82 (Y): CA 61.750 61.750 60.040 1.710 RESID 82 (Y): CB 40.750 40.750 39.525 1.225 RESID 82 (Y): H 7.730 7.730 7.742 -0.012 RESID 83 (G): N 108.212 108.212 106.402 1.810 RESID 83 (G): C 174.555 174.555 174.568 -0.013 RESID 83 (G): CA 45.510 45.510 44.934 0.576 RESID 83 (G): H 8.030 8.030 7.444 0.586 RESID 84 (I): N 122.960 122.960 120.519 2.441 RESID 84 (I): HA 3.370 3.370 4.166 -0.796 RESID 84 (I): C 173.611 173.611 175.066 -1.455 RESID 84 (I): CA 61.700 61.700 61.480 0.220 RESID 84 (I): CB 37.610 37.610 39.089 -1.479 RESID 84 (I): H 7.850 7.850 7.998 -0.148 RESID 85 (Q): N 125.429 125.429 124.106 1.323 RESID 85 (Q): HA 3.880 3.880 3.679 0.201 RESID 85 (Q): C 174.756 174.756 175.032 -0.276 RESID 85 (Q): CA 53.720 53.720 54.720 -1.000 RESID 85 (Q): CB 31.150 31.150 30.873 0.277 RESID 85 (Q): H 7.700 7.700 8.086 -0.386 RESID 86 (A): N 118.217 118.217 121.003 -2.786 RESID 86 (A): HA 3.800 3.800 4.430 -0.630 RESID 86 (A): C 177.201 177.201 177.349 -0.148 RESID 86 (A): CA 54.080 54.080 53.424 0.656 RESID 86 (A): CB 18.410 18.410 18.736 -0.326 RESID 86 (A): H 6.886 6.886 8.150 -1.264 RESID 87 (D): N 113.647 113.647 116.744 -3.097 RESID 87 (D): HA 4.420 4.420 4.545 -0.125 RESID 87 (D): C 176.218 176.218 175.117 1.101 RESID 87 (D): CA 54.060 54.060 53.572 0.488 RESID 87 (D): CB 39.600 39.600 40.863 -1.263 RESID 87 (D): H 8.223 8.223 8.095 0.128 RESID 88 (A): N 124.145 124.145 123.260 0.885 RESID 88 (A): HA 4.306 4.306 4.550 -0.244 RESID 88 (A): C 176.630 176.630 176.004 0.626 RESID 88 (A): CA 53.320 53.320 51.604 1.716 RESID 88 (A): CB 20.020 20.020 19.614 0.406 RESID 88 (A): H 7.941 7.941 7.088 0.853 RESID 89 (K): N 120.897 120.897 126.442 -5.545 RESID 89 (K): HA 4.826 4.826 4.918 -0.092 RESID 89 (K): C 176.161 176.161 176.172 -0.011 RESID 89 (K): CA 54.736 54.736 55.007 -0.271 RESID 89 (K): CB 32.390 32.390 32.107 0.283 RESID 89 (K): H 8.500 8.500 8.631 -0.131 RESID 90 (L): N 122.960 122.960 125.009 -2.049 RESID 90 (L): HA 5.075 5.075 4.254 0.821 RESID 90 (L): C 176.394 176.394 176.162 0.232 RESID 90 (L): CA 53.060 53.060 54.747 -1.687 RESID 90 (L): CB 44.850 44.850 43.061 1.789 RESID 90 (L): H 8.566 8.566 8.735 -0.169 RESID 91 (Q): N 119.538 119.538 114.563 4.975 RESID 91 (Q): HA 5.710 5.710 4.881 0.829 RESID 91 (Q): C 174.144 174.144 174.540 -0.396 RESID 91 (Q): CA 54.360 54.360 54.437 -0.077 RESID 91 (Q): CB 32.290 32.290 32.727 -0.437 RESID 91 (Q): H 9.060 9.060 7.831 1.229 RESID 92 (F): N 125.674 125.674 120.256 5.418 RESID 92 (F): HA 5.700 5.700 5.257 0.443 RESID 92 (F): C 174.537 174.537 173.937 0.600 RESID 92 (F): CA 54.190 54.190 56.599 -2.409 RESID 92 (F): CB 41.080 41.080 43.730 -2.650 RESID 92 (F): H 9.290 9.290 9.746 -0.456 RESID 93 (T): N 124.543 124.543 119.416 5.127 RESID 93 (T): HA 5.100 5.100 4.806 0.294 RESID 93 (T): C 180.164 180.164 172.051 8.113 RESID 93 (T): CA 58.830 58.830 59.640 -0.810 RESID 93 (T): CB 73.610 73.610 71.096 2.514 RESID 93 (T): H 8.945 8.945 8.569 0.376 N HA C CA CB H RESID 3 (L): -1.003 0.055 0.178 -1.336 -0.078 -0.345 RESID 4 (D): 4.518 -0.126 0.593 0.423 -0.566 0.148 RESID 5 (G): -0.225 ----- -1.543 1.288 ----- -0.028 RESID 6 (I): 0.907 0.426 -1.100 -3.452 0.311 0.510 RESID 7 (R): 8.040 -0.176 0.866 -0.902 -0.247 0.376 RESID 8 (M): 5.050 -0.792 0.343 2.565 -1.452 0.819 RESID 9 (P): ----- -0.212 0.181 -0.942 1.198 ----- RESID 10 (D): 1.339 -0.198 -0.262 1.016 -0.988 -0.181 RESID 11 (G): 2.450 ----- -1.774 -0.364 ----- 0.304 RESID 12 (C): -3.865 0.164 -0.285 -2.986 0.089 -0.589 RESID 13 (Y): 5.183 -0.020 2.666 0.577 -1.208 0.631 RESID 14 (A): -0.163 -0.231 -0.051 1.623 -0.520 0.214 RESID 15 (D): -7.528 -0.059 -0.406 -0.170 -0.214 -0.833 RESID 16 (G): 0.573 ----- -0.438 0.274 ----- 0.268 RESID 17 (T): -2.751 0.675 -0.150 -1.047 2.263 0.088 RESID 18 (W): -1.377 -0.053 0.214 -1.644 -0.351 0.830 RESID 19 (E): -1.117 -0.008 0.328 0.748 -1.806 0.245 RESID 20 (L): 7.753 0.101 -0.033 -0.352 -1.758 0.235 RESID 21 (S): 4.995 0.030 0.847 0.317 -0.472 0.406 RESID 22 (V): 2.842 -0.056 -0.627 -0.124 -0.971 0.523 RESID 23 (H): 3.431 0.437 0.438 -0.275 -2.109 0.259 RESID 24 (V): 4.072 0.577 0.366 -6.279 0.111 0.476 RESID 25 (T): 2.420 -0.409 1.511 2.457 -0.951 -0.451 RESID 27 (V): -1.457 0.320 ----- -7.978 -6.596 -0.466 RESID 28 (N): -0.265 -0.228 ----- -0.838 -0.454 -0.041 RESID 29 (R): -2.312 -0.019 -0.606 0.276 2.268 -0.928 RESID 30 (D): 5.759 0.794 0.704 0.497 -0.140 0.396 RESID 31 (V): 4.876 -0.223 -0.268 0.214 -1.725 1.292 RESID 32 (T): 6.597 0.128 0.321 0.700 -0.895 0.303 RESID 33 (L): 2.143 -0.070 -1.102 -1.187 0.920 0.496 RESID 34 (R): -1.838 -0.049 1.266 0.480 0.055 -0.423 RESID 35 (V): -0.107 -0.086 -0.397 -0.469 0.500 0.867 RESID 36 (T): -4.293 2.224 -0.271 -0.345 0.737 -1.770 RESID 37 (G): -0.476 ----- -1.041 0.271 ----- 0.820 RESID 38 (E): -3.379 0.051 -0.389 -0.568 1.172 0.230 RESID 39 (V): -0.525 -0.153 -0.273 2.283 -1.564 -0.387 RESID 40 (H): -2.945 0.597 0.868 -2.386 -0.254 -0.094 RESID 41 (I): -0.123 -0.300 0.773 -3.146 -3.609 0.135 RESID 42 (G): 1.790 ----- 0.011 -1.047 ----- 0.996 RESID 43 (G): 0.129 ----- 0.548 1.435 ----- -1.322 RESID 44 (V): -1.479 -0.432 -1.002 -0.489 -1.367 -0.858 RESID 45 (M): -1.630 -0.655 -1.209 0.350 0.628 0.154 RESID 46 (L): -2.515 -0.074 0.024 0.671 0.735 -0.149 RESID 47 (K): -1.255 -0.120 -0.638 -1.352 0.191 -0.900 RESID 48 (L): -1.254 -0.686 -0.337 0.040 -0.496 0.159 RESID 49 (V): -4.053 -0.475 0.491 -0.921 -0.512 -1.296 RESID 50 (E): 0.331 -0.039 -0.422 -0.363 0.075 -1.158 RESID 51 (K): -1.859 0.027 -0.621 -1.962 -0.491 0.122 RESID 52 (L): -0.520 -0.152 -0.341 1.863 1.656 -0.667 RESID 55 (K): ----- ----- 0.337 ----- ----- ----- RESID 56 (K): 1.506 -0.432 -3.452 -1.792 1.163 -0.974 RESID 57 (D): -2.698 -0.172 0.923 -1.895 -1.757 -0.790 RESID 58 (W): 5.829 -0.216 1.333 -4.971 -0.516 0.584 RESID 59 (S): 2.442 0.448 0.671 2.877 0.953 0.822 RESID 60 (D): 1.472 ----- 0.753 ----- 1.236 1.045 RESID 61 (H): 3.816 0.108 0.744 1.794 8.744 0.718 RESID 62 (A): 3.053 ----- 0.494 ----- -0.219 0.593 RESID 63 (L): -1.797 0.775 -1.997 0.816 2.172 0.398 RESID 64 (W): -1.124 ----- -1.032 ----- 1.837 1.081 RESID 65 (W): 1.314 0.398 -1.968 -3.087 0.603 -0.079 RESID 66 (E): 0.667 -0.597 1.619 1.605 -0.065 0.542 RESID 67 (K): -1.222 -0.035 -0.517 0.425 0.365 -0.489 RESID 68 (K): 7.870 -0.170 -1.003 -2.115 -0.952 0.402 RESID 69 (R): 3.374 -0.247 0.088 0.041 0.542 -0.647 RESID 70 (T): -3.221 0.983 -1.267 1.232 1.671 -0.822 RESID 71 (W): 0.718 -0.589 0.901 0.135 -0.005 0.663 RESID 72 (L): 3.085 -0.284 -0.900 -1.681 -2.909 0.879 RESID 73 (L): -4.390 -0.155 1.306 -0.799 -0.677 -1.199 RESID 74 (K): 1.390 0.060 -0.660 -1.867 -5.124 0.105 RESID 75 (T): 0.889 -0.641 -0.451 0.561 -0.655 -0.829 RESID 76 (H): -0.837 ----- 1.376 ----- 0.428 0.722 RESID 77 (W): 4.703 ----- -0.195 ----- 1.099 0.005 RESID 78 (T): -6.475 0.738 0.164 -4.041 0.824 -0.580 RESID 79 (L): -1.163 -0.055 0.601 -0.661 -0.823 -0.555 RESID 80 (D): -0.433 0.066 0.910 0.176 -0.215 0.110 RESID 81 (K): 4.249 -0.216 -0.017 0.105 -0.346 -0.258 RESID 82 (Y): -1.158 -0.002 0.080 1.710 1.225 -0.012 RESID 83 (G): 1.810 ----- -0.013 0.576 ----- 0.586 RESID 84 (I): 2.441 -0.796 -1.455 0.220 -1.479 -0.148 RESID 85 (Q): 1.323 0.201 -0.276 -1.000 0.277 -0.386 RESID 86 (A): -2.786 -0.630 -0.148 0.656 -0.326 -1.264 RESID 87 (D): -3.097 -0.125 1.101 0.488 -1.263 0.128 RESID 88 (A): 0.885 -0.244 0.626 1.716 0.406 0.853 RESID 89 (K): -5.545 -0.092 -0.011 -0.271 0.283 -0.131 RESID 90 (L): -2.049 0.821 0.232 -1.687 1.789 -0.169 RESID 91 (Q): 4.975 0.829 -0.396 -0.077 -0.437 1.229 RESID 92 (F): 5.418 0.443 0.600 -2.409 -2.650 -0.456 RESID 93 (T): 5.127 0.294 8.113 -0.810 2.514 0.376 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 87 Average Difference: -0.643 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 88 Average Difference: -0.002 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 87 Average Difference: -0.075 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.881 ppm Count: 83 Average Difference: 0.431 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 81 Average Difference: 0.144 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 87 Average Difference: -0.014 +/- 0.663 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.439 0.897 RESID 2 (A): HA 4.210 4.210 4.428 -0.218 RESID 2 (A): C 177.598 177.598 176.289 1.309 RESID 2 (A): CA 52.440 52.440 51.579 0.861 RESID 2 (A): CB 19.030 19.030 19.120 -0.090 RESID 2 (A): H 8.018 8.018 8.295 -0.277 RESID 3 (L): N 121.125 121.125 122.233 -1.108 RESID 3 (L): HA 4.210 4.210 4.102 0.108 RESID 3 (L): C 177.094 177.094 176.773 0.321 RESID 3 (L): CA 55.320 55.320 56.740 -1.420 RESID 3 (L): CB 42.170 42.170 42.255 -0.086 RESID 3 (L): H 8.057 8.057 8.431 -0.374 RESID 4 (D): N 119.766 119.766 115.507 4.259 RESID 4 (D): HA 4.475 4.475 4.582 -0.107 RESID 4 (D): C 176.509 176.509 177.663 -1.154 RESID 4 (D): CA 54.550 54.550 54.587 -0.036 RESID 4 (D): CB 40.950 40.950 40.265 0.685 RESID 4 (D): H 8.145 8.145 8.119 0.026 RESID 5 (G): N 108.440 108.440 110.975 -2.535 RESID 5 (G): C 173.692 173.692 175.922 -2.230 RESID 5 (G): CA 45.310 45.310 46.426 -1.116 RESID 5 (G): H 8.110 8.110 8.524 -0.414 RESID 6 (I): N 119.766 119.766 119.694 0.072 RESID 6 (I): HA 4.100 4.100 3.667 0.433 RESID 6 (I): C 175.525 175.525 177.538 -2.013 RESID 6 (I): CA 60.710 60.710 62.611 -1.901 RESID 6 (I): CB 38.430 38.430 37.377 1.053 RESID 6 (I): H 7.790 7.790 7.854 -0.064 RESID 7 (R): N 125.657 125.657 120.657 5.000 RESID 7 (R): HA 4.210 4.210 4.137 0.073 RESID 7 (R): C 175.810 175.810 176.439 -0.629 RESID 7 (R): CA 55.640 55.640 58.245 -2.605 RESID 7 (R): CB 30.990 30.990 30.419 0.571 RESID 7 (R): H 8.410 8.410 7.582 0.829 RESID 8 (M): N 123.598 123.598 114.874 8.724 RESID 8 (M): HA 4.210 4.210 5.091 -0.881 RESID 8 (M): C 174.950 174.950 174.403 0.547 RESID 8 (M): CA 55.330 55.330 53.130 2.200 RESID 8 (M): CB 31.730 31.730 33.367 -1.637 RESID 8 (M): H 8.495 8.495 7.658 0.837 RESID 9 (P): HA 4.290 4.290 4.455 -0.165 RESID 9 (P): C 176.228 176.228 176.518 -0.290 RESID 9 (P): CA 63.370 63.370 64.617 -1.247 RESID 9 (P): CB 31.820 31.820 30.994 0.826 RESID 10 (D): N 117.952 117.952 117.297 0.655 RESID 10 (D): HA 4.420 4.420 4.585 -0.165 RESID 10 (D): C 176.714 176.714 176.215 0.499 RESID 10 (D): CA 54.130 54.130 53.491 0.639 RESID 10 (D): CB 40.430 40.430 40.788 -0.358 RESID 10 (D): H 8.076 8.076 7.700 0.376 RESID 11 (G): N 108.663 108.663 105.895 2.768 RESID 11 (G): C 173.819 173.819 174.863 -1.044 RESID 11 (G): CA 45.300 45.300 45.253 0.047 RESID 11 (G): H 8.255 8.255 7.407 0.848 RESID 12 (C): N 118.179 118.179 118.938 -0.759 RESID 12 (C): HA 4.550 4.550 4.175 0.375 RESID 12 (C): C 174.073 174.073 173.520 0.553 RESID 12 (C): CA 58.420 58.420 60.880 -2.460 RESID 12 (C): CB 28.400 28.400 27.839 0.561 RESID 12 (C): H 7.850 7.850 8.203 -0.353 RESID 13 (Y): N 120.897 120.897 116.278 4.619 RESID 13 (Y): HA 4.550 4.550 4.587 -0.037 RESID 13 (Y): C 176.748 176.748 176.300 0.448 RESID 13 (Y): CA 58.470 58.470 57.012 1.458 RESID 13 (Y): CB 39.210 39.210 40.037 -0.827 RESID 13 (Y): H 8.550 8.550 7.784 0.766 RESID 14 (A): N 124.750 124.750 124.152 0.598 RESID 14 (A): HA 4.190 4.190 4.074 0.116 RESID 14 (A): C 177.181 177.181 177.915 -0.734 RESID 14 (A): CA 53.530 53.530 55.147 -1.617 RESID 14 (A): CB 18.630 18.630 18.814 -0.184 RESID 14 (A): H 8.615 8.615 8.749 -0.134 RESID 15 (D): N 117.500 117.500 116.549 0.951 RESID 15 (D): HA 4.480 4.480 4.638 -0.158 RESID 15 (D): C 176.708 176.708 177.226 -0.518 RESID 15 (D): CA 53.500 53.500 53.903 -0.403 RESID 15 (D): CB 40.730 40.730 41.687 -0.957 RESID 15 (D): H 7.960 7.960 8.250 -0.290 RESID 16 (G): N 108.891 108.891 108.790 0.101 RESID 16 (G): C 174.373 174.373 174.301 0.072 RESID 16 (G): CA 45.370 45.370 46.215 -0.845 RESID 16 (G): H 8.344 8.344 8.325 0.019 RESID 17 (T): N 110.929 110.929 110.499 0.430 RESID 17 (T): HA 4.640 4.640 4.476 0.164 RESID 17 (T): C 173.620 173.620 173.803 -0.183 RESID 17 (T): CA 60.540 60.540 60.758 -0.218 RESID 17 (T): CB 72.100 72.100 70.160 1.940 RESID 17 (T): H 7.850 7.850 7.419 0.431 RESID 18 (W): N 117.728 117.728 117.659 0.069 RESID 18 (W): HA 4.945 4.945 4.875 0.070 RESID 18 (W): C 174.164 174.164 174.055 0.109 RESID 18 (W): CA 54.620 54.620 56.394 -1.774 RESID 18 (W): CB 30.650 30.650 29.822 0.828 RESID 18 (W): H 8.640 8.640 7.390 1.250 RESID 19 (E): N 117.728 117.728 119.425 -1.697 RESID 19 (E): HA 4.851 4.851 4.934 -0.083 RESID 19 (E): C 174.786 174.786 174.288 0.498 RESID 19 (E): CA 55.710 55.710 54.655 1.055 RESID 19 (E): CB 31.500 31.500 32.578 -1.078 RESID 19 (E): H 8.744 8.744 8.452 0.292 RESID 20 (L): N 126.668 126.668 118.847 7.821 RESID 20 (L): HA 4.880 4.880 4.704 0.176 RESID 20 (L): C 175.123 175.123 175.139 -0.016 RESID 20 (L): CA 53.252 53.252 54.074 -0.822 RESID 20 (L): CB 45.280 45.280 46.185 -0.905 RESID 20 (L): H 8.980 8.980 8.702 0.278 RESID 21 (S): N 121.804 121.804 116.426 5.378 RESID 21 (S): HA 4.894 4.894 5.110 -0.216 RESID 21 (S): C 173.483 173.483 172.889 0.594 RESID 21 (S): CA 57.880 57.880 57.294 0.586 RESID 21 (S): CB 63.920 63.920 64.858 -0.938 RESID 21 (S): H 8.785 8.785 8.512 0.273 RESID 22 (V): N 125.881 125.881 122.334 3.547 RESID 22 (V): HA 4.370 4.370 4.479 -0.110 RESID 22 (V): C 173.953 173.953 175.017 -1.064 RESID 22 (V): CA 60.440 60.440 60.467 -0.027 RESID 22 (V): CB 34.350 34.350 36.302 -1.952 RESID 22 (V): H 8.865 8.865 8.346 0.519 RESID 23 (H): N 126.560 126.560 122.921 3.639 RESID 23 (H): HA 5.220 5.220 4.773 0.447 RESID 23 (H): C 174.596 174.596 173.952 0.644 RESID 23 (H): CA 55.250 55.250 55.521 -0.271 RESID 23 (H): CB 30.550 30.550 33.172 -2.622 RESID 23 (H): H 8.810 8.810 8.496 0.314 RESID 24 (V): N 130.587 130.587 126.554 4.033 RESID 24 (V): HA 5.230 5.230 4.716 0.514 RESID 24 (V): C 177.426 177.426 176.093 1.333 RESID 24 (V): CA 55.530 55.530 61.128 -5.598 RESID 24 (V): CB 31.040 31.040 31.269 -0.229 RESID 24 (V): H 9.043 9.043 8.784 0.259 RESID 25 (T): N 122.484 122.484 120.208 2.276 RESID 25 (T): HA 3.970 3.970 4.424 -0.454 RESID 25 (T): C 177.437 177.437 175.212 2.225 RESID 25 (T): CA 66.470 66.470 61.516 4.954 RESID 25 (T): CB 68.220 68.220 69.964 -1.744 RESID 25 (T): H 8.245 8.245 8.504 -0.259 RESID 27 (V): N 114.090 114.090 117.488 -3.398 RESID 27 (V): HA 4.500 4.500 4.114 0.386 RESID 27 (V): CA 54.220 54.220 62.651 -8.431 RESID 27 (V): CB 27.060 27.060 33.312 -6.252 RESID 27 (V): H 6.977 6.977 7.368 -0.391 RESID 28 (N): N 116.829 116.829 116.658 0.171 RESID 28 (N): HA 4.299 4.299 4.438 -0.139 RESID 28 (N): CA 53.650 53.650 54.310 -0.660 RESID 28 (N): CB 37.110 37.110 37.412 -0.302 RESID 28 (N): H 7.897 7.897 8.187 -0.290 RESID 29 (R): N 114.310 114.310 117.324 -3.014 RESID 29 (R): HA 4.700 4.700 4.684 0.016 RESID 29 (R): C 173.347 173.347 173.940 -0.593 RESID 29 (R): CA 54.900 54.900 54.835 0.065 RESID 29 (R): CB 34.700 34.700 32.152 2.548 RESID 29 (R): H 6.787 6.787 7.629 -0.842 RESID 30 (D): N 124.071 124.071 117.892 6.179 RESID 30 (D): HA 5.475 5.475 4.697 0.778 RESID 30 (D): C 175.354 175.354 174.650 0.704 RESID 30 (D): CA 53.660 53.660 53.321 0.339 RESID 30 (D): CB 42.260 42.260 42.542 -0.282 RESID 30 (D): H 8.760 8.760 8.385 0.375 RESID 31 (V): N 123.300 123.300 118.440 4.860 RESID 31 (V): HA 4.270 4.270 4.497 -0.227 RESID 31 (V): C 174.203 174.203 174.263 -0.060 RESID 31 (V): CA 60.700 60.700 59.864 0.836 RESID 31 (V): CB 34.620 34.620 36.064 -1.444 RESID 31 (V): H 9.187 9.187 7.916 1.271 RESID 32 (T): N 119.766 119.766 114.179 5.587 RESID 32 (T): HA 5.095 5.095 4.878 0.217 RESID 32 (T): C 173.547 173.547 173.064 0.483 RESID 32 (T): CA 60.550 60.550 60.213 0.337 RESID 32 (T): CB 70.170 70.170 70.828 -0.658 RESID 32 (T): H 8.360 8.360 8.133 0.227 RESID 33 (L): N 124.522 124.522 122.624 1.898 RESID 33 (L): HA 4.590 4.590 4.606 -0.016 RESID 33 (L): C 174.691 174.691 175.794 -1.103 RESID 33 (L): CA 52.580 52.580 53.746 -1.166 RESID 33 (L): CB 45.410 45.410 44.350 1.060 RESID 33 (L): H 8.750 8.750 8.120 0.630 RESID 34 (R): N 122.712 122.712 123.938 -1.226 RESID 34 (R): HA 4.680 4.680 4.748 -0.068 RESID 34 (R): C 175.700 175.700 174.489 1.211 RESID 34 (R): CA 55.420 55.420 54.861 0.559 RESID 34 (R): CB 29.500 29.500 29.503 -0.003 RESID 34 (R): H 8.345 8.345 8.771 -0.426 RESID 35 (V): N 117.728 117.728 117.818 -0.090 RESID 35 (V): HA 4.465 4.465 4.497 -0.032 RESID 35 (V): C 173.184 173.184 173.408 -0.224 RESID 35 (V): CA 58.670 58.670 59.287 -0.617 RESID 35 (V): CB 36.050 36.050 35.156 0.894 RESID 35 (V): H 8.640 8.640 7.862 0.778 RESID 36 (T): N 104.359 104.359 109.277 -4.918 RESID 36 (T): HA 4.660 4.660 2.404 2.256 RESID 36 (T): C 174.862 174.862 174.833 0.029 RESID 36 (T): CA 59.010 59.010 58.970 0.040 RESID 36 (T): CB 71.570 71.570 71.243 0.327 RESID 36 (T): H 6.220 6.220 7.961 -1.741 RESID 37 (G): N 105.946 105.946 106.836 -0.890 RESID 37 (G): C 173.394 173.394 174.374 -0.980 RESID 37 (G): CA 46.830 46.830 46.934 -0.104 RESID 37 (G): H 9.160 9.160 8.672 0.488 RESID 38 (E): N 113.875 113.875 116.235 -2.360 RESID 38 (E): HA 4.290 4.290 4.396 -0.106 RESID 38 (E): C 176.167 176.167 176.212 -0.045 RESID 38 (E): CA 55.500 55.500 55.755 -0.255 RESID 38 (E): CB 30.950 30.950 29.400 1.550 RESID 38 (E): H 7.500 7.500 7.653 -0.153 RESID 39 (V): N 121.577 121.577 121.217 0.360 RESID 39 (V): HA 3.820 3.820 3.927 -0.107 RESID 39 (V): C 174.651 174.651 174.840 -0.189 RESID 39 (V): CA 63.920 63.920 62.124 1.796 RESID 39 (V): CB 31.590 31.590 32.704 -1.114 RESID 39 (V): H 7.260 7.260 7.494 -0.234 RESID 40 (H): N 123.391 123.391 125.954 -2.563 RESID 40 (H): HA 5.212 5.212 4.586 0.626 RESID 40 (H): C 177.440 177.440 176.275 1.165 RESID 40 (H): CA 54.660 54.660 55.712 -1.052 RESID 40 (H): CB 30.910 30.910 30.287 0.623 RESID 40 (H): H 8.285 8.285 8.497 -0.212 RESID 41 (I): N 124.071 124.071 124.562 -0.491 RESID 41 (I): HA 3.530 3.530 3.861 -0.331 RESID 41 (I): C 178.941 178.941 178.123 0.818 RESID 41 (I): CA 62.330 62.330 65.545 -3.215 RESID 41 (I): CB 34.230 34.230 37.937 -3.707 RESID 41 (I): H 8.863 8.863 8.702 0.161 RESID 42 (G): N 106.853 106.853 105.056 1.797 RESID 42 (G): C 175.669 175.669 175.533 0.136 RESID 42 (G): CA 45.320 45.320 46.348 -1.028 RESID 42 (G): H 9.720 9.720 8.685 1.035 RESID 43 (G): N 109.571 109.571 109.263 0.308 RESID 43 (G): C 175.847 175.847 175.369 0.478 RESID 43 (G): CA 47.000 47.000 45.473 1.527 RESID 43 (G): H 6.950 6.950 8.249 -1.299 RESID 44 (V): N 123.163 123.163 124.632 -1.469 RESID 44 (V): HA 3.115 3.115 3.584 -0.469 RESID 44 (V): C 176.804 176.804 177.957 -1.153 RESID 44 (V): CA 66.660 66.660 67.193 -0.533 RESID 44 (V): CB 30.730 30.730 32.136 -1.407 RESID 44 (V): H 7.860 7.860 8.725 -0.865 RESID 45 (M): N 115.913 115.913 117.445 -1.532 RESID 45 (M): HA 3.410 3.410 4.431 -1.021 RESID 45 (M): C 176.881 176.881 178.115 -1.234 RESID 45 (M): CA 59.830 59.830 59.568 0.262 RESID 45 (M): CB 32.310 32.310 32.129 0.181 RESID 45 (M): H 7.940 7.940 7.778 0.162 RESID 46 (L): N 118.291 118.291 122.037 -3.746 RESID 46 (L): HA 3.940 3.940 4.192 -0.252 RESID 46 (L): C 179.178 179.178 179.360 -0.182 RESID 46 (L): CA 58.500 58.500 58.240 0.260 RESID 46 (L): CB 41.930 41.930 41.199 0.731 RESID 46 (L): H 7.550 7.550 7.850 -0.300 RESID 47 (K): N 118.142 118.142 118.952 -0.810 RESID 47 (K): HA 3.870 3.870 4.061 -0.191 RESID 47 (K): C 178.616 178.616 179.222 -0.606 RESID 47 (K): CA 57.980 57.980 59.202 -1.222 RESID 47 (K): CB 32.320 32.320 32.072 0.248 RESID 47 (K): H 7.665 7.665 8.681 -1.016 RESID 48 (L): N 119.385 119.385 120.435 -1.050 RESID 48 (L): HA 3.570 3.570 4.288 -0.718 RESID 48 (L): C 177.405 177.405 177.813 -0.408 RESID 48 (L): CA 57.790 57.790 57.710 0.080 RESID 48 (L): CB 41.590 41.590 42.175 -0.585 RESID 48 (L): H 7.975 7.975 7.604 0.371 RESID 49 (V): N 116.141 116.141 120.509 -4.368 RESID 49 (V): HA 2.990 2.990 3.609 -0.619 RESID 49 (V): C 178.564 178.564 178.889 -0.325 RESID 49 (V): CA 66.310 66.310 66.879 -0.569 RESID 49 (V): CB 31.300 31.300 31.748 -0.448 RESID 49 (V): H 7.615 7.615 8.971 -1.356 RESID 50 (E): N 118.631 118.631 118.347 0.284 RESID 50 (E): HA 3.965 3.965 4.209 -0.244 RESID 50 (E): C 178.030 178.030 178.380 -0.350 RESID 50 (E): CA 58.500 58.500 58.806 -0.306 RESID 50 (E): CB 29.610 29.610 29.455 0.155 RESID 50 (E): H 7.575 7.575 8.954 -1.379 RESID 51 (K): N 117.053 117.053 118.040 -0.987 RESID 51 (K): HA 4.130 4.130 4.082 0.048 RESID 51 (K): C 176.956 176.956 177.499 -0.543 RESID 51 (K): CA 56.660 56.660 58.461 -1.801 RESID 51 (K): CB 32.660 32.660 33.304 -0.644 RESID 51 (K): H 7.490 7.490 7.580 -0.090 RESID 52 (L): N 119.460 119.460 117.592 1.868 RESID 52 (L): HA 4.122 4.122 4.520 -0.398 RESID 52 (L): C 176.645 176.645 174.565 2.080 RESID 52 (L): CA 56.660 56.660 53.645 3.015 RESID 52 (L): CB 42.700 42.700 44.677 -1.977 RESID 52 (L): H 7.470 7.470 7.847 -0.377 RESID 55 (K): C 175.670 175.670 176.207 -0.537 RESID 56 (K): N 122.430 122.430 121.764 0.666 RESID 56 (K): HA 4.030 4.030 4.227 -0.197 RESID 56 (K): C 172.850 172.850 175.609 -2.759 RESID 56 (K): CA 54.530 54.530 56.376 -1.846 RESID 56 (K): CB 34.440 34.440 33.390 1.050 RESID 56 (K): H 7.245 7.245 7.223 0.022 RESID 57 (D): N 118.867 118.867 121.166 -2.299 RESID 57 (D): HA 4.530 4.530 4.141 0.389 RESID 57 (D): C 176.710 176.710 175.334 1.376 RESID 57 (D): CA 52.500 52.500 54.913 -2.413 RESID 57 (D): CB 40.320 40.320 40.772 -0.452 RESID 57 (D): H 7.867 7.867 8.154 -0.287 RESID 58 (W): N 128.827 128.827 121.685 7.142 RESID 58 (W): HA 4.540 4.540 4.704 -0.164 RESID 58 (W): C 178.390 178.390 177.649 0.741 RESID 58 (W): CA 52.860 52.860 59.073 -6.213 RESID 58 (W): CB 29.420 29.420 29.251 0.169 RESID 58 (W): H 8.790 8.790 7.935 0.855 RESID 59 (S): N 117.724 117.724 115.021 2.703 RESID 59 (S): HA 4.143 4.143 4.508 -0.365 RESID 59 (S): C 174.471 174.471 175.264 -0.793 RESID 59 (S): CA 62.350 62.350 59.875 2.475 RESID 59 (S): CB 63.110 63.110 62.962 0.148 RESID 59 (S): H 8.637 8.637 8.219 0.418 RESID 60 (D): N 121.042 121.042 119.534 1.508 RESID 60 (D): C 176.206 176.206 176.738 -0.532 RESID 60 (D): CB 42.560 42.560 40.943 1.617 RESID 60 (D): H 8.895 8.895 8.261 0.634 RESID 61 (H): N 121.519 121.519 117.892 3.627 RESID 61 (H): HA 4.490 4.490 4.384 0.106 RESID 61 (H): C 174.546 174.546 173.888 0.658 RESID 61 (H): CA 57.940 57.940 56.428 1.512 RESID 61 (H): CB 39.410 39.410 30.871 8.539 RESID 61 (H): H 7.958 7.958 7.375 0.583 RESID 62 (A): N 122.256 122.256 117.803 4.453 RESID 62 (A): C 175.294 175.294 174.654 0.640 RESID 62 (A): CB 22.470 22.470 22.729 -0.259 RESID 62 (A): H 8.575 8.575 8.757 -0.182 RESID 63 (L): N 118.904 118.904 120.298 -1.394 RESID 63 (L): HA 5.654 5.654 4.874 0.780 RESID 63 (L): C 174.445 174.445 176.406 -1.961 RESID 63 (L): CA 53.930 53.930 53.106 0.824 RESID 63 (L): CB 44.300 44.300 41.991 2.309 RESID 63 (L): H 9.150 9.150 8.791 0.359 RESID 64 (W): N 125.367 125.367 127.336 -1.969 RESID 64 (W): C 174.010 174.010 175.308 -1.298 RESID 64 (W): CB 32.210 32.210 30.023 2.187 RESID 64 (W): H 9.590 9.590 8.443 1.147 RESID 65 (W): N 129.982 129.982 130.157 -0.175 RESID 65 (W): HA 4.980 4.980 4.681 0.299 RESID 65 (W): C 174.335 174.335 176.116 -1.781 RESID 65 (W): CA 51.440 51.440 55.063 -3.623 RESID 65 (W): CB 30.490 30.490 30.521 -0.031 RESID 65 (W): H 8.277 8.277 8.294 -0.017 RESID 66 (E): N 129.112 129.112 126.034 3.078 RESID 66 (E): HA 3.300 3.300 3.503 -0.203 RESID 66 (E): C 178.595 178.595 177.169 1.426 RESID 66 (E): CA 59.920 59.920 59.236 0.684 RESID 66 (E): CB 29.060 29.060 28.730 0.330 RESID 66 (E): H 8.969 8.969 9.241 -0.272 RESID 67 (K): N 117.492 117.492 119.788 -2.296 RESID 67 (K): HA 3.702 3.702 3.396 0.306 RESID 67 (K): C 176.361 176.361 177.529 -1.168 RESID 67 (K): CA 58.660 58.660 58.374 0.286 RESID 67 (K): CB 32.020 32.020 30.891 1.129 RESID 67 (K): H 7.860 7.860 7.810 0.050 RESID 68 (K): N 121.233 121.233 112.657 8.576 RESID 68 (K): HA 3.935 3.935 4.225 -0.290 RESID 68 (K): C 174.183 174.183 175.498 -1.315 RESID 68 (K): CA 53.400 53.400 55.144 -1.744 RESID 68 (K): CB 32.200 32.200 32.664 -0.464 RESID 68 (K): H 7.500 7.500 7.038 0.462 RESID 69 (R): N 121.125 121.125 117.180 3.945 RESID 69 (R): HA 2.890 2.890 2.838 0.052 RESID 69 (R): C 173.984 173.984 174.126 -0.142 RESID 69 (R): CA 56.316 56.316 56.508 -0.192 RESID 69 (R): CB 27.090 27.090 26.788 0.302 RESID 69 (R): H 7.500 7.500 7.863 -0.363 RESID 70 (T): N 110.478 110.478 111.329 -0.851 RESID 70 (T): HA 4.650 4.650 4.203 0.447 RESID 70 (T): C 171.846 171.846 172.142 -0.296 RESID 70 (T): CA 61.630 61.630 59.372 2.258 RESID 70 (T): CB 72.210 72.210 70.906 1.304 RESID 70 (T): H 6.280 6.280 6.904 -0.624 RESID 71 (W): N 127.244 127.244 119.540 7.704 RESID 71 (W): HA 4.750 4.750 5.584 -0.834 RESID 71 (W): C 177.303 177.303 176.140 1.163 RESID 71 (W): CA 56.240 56.240 55.404 0.836 RESID 71 (W): CB 30.500 30.500 32.163 -1.663 RESID 71 (W): H 8.795 8.795 8.304 0.491 RESID 72 (L): N 125.202 125.202 123.194 2.008 RESID 72 (L): HA 4.500 4.500 4.862 -0.362 RESID 72 (L): C 175.667 175.667 176.578 -0.911 RESID 72 (L): CA 52.510 52.510 54.470 -1.960 RESID 72 (L): CB 38.240 38.240 41.077 -2.837 RESID 72 (L): H 9.175 9.175 8.563 0.612 RESID 73 (L): N 119.170 119.170 123.549 -4.379 RESID 73 (L): HA 4.380 4.380 4.522 -0.142 RESID 73 (L): C 178.139 178.139 176.758 1.381 RESID 73 (L): CA 54.700 54.700 55.519 -0.819 RESID 73 (L): CB 42.170 42.170 42.825 -0.655 RESID 73 (L): H 7.280 7.280 8.425 -1.145 RESID 74 (K): N 119.766 119.766 117.906 1.860 RESID 74 (K): HA 4.435 4.435 4.346 0.089 RESID 74 (K): C 176.601 176.601 177.089 -0.488 RESID 74 (K): CA 54.660 54.660 56.555 -1.895 RESID 74 (K): CB 28.540 28.540 33.431 -4.891 RESID 74 (K): H 7.865 7.865 7.740 0.125 RESID 75 (T): N 115.636 115.636 115.235 0.401 RESID 75 (T): HA 3.800 3.800 4.332 -0.532 RESID 75 (T): C 174.806 174.806 175.380 -0.574 RESID 75 (T): CA 64.650 64.650 64.903 -0.253 RESID 75 (T): CB 68.260 68.260 68.802 -0.542 RESID 75 (T): H 7.910 7.910 8.720 -0.810 RESID 76 (H): N 116.767 116.767 119.672 -2.905 RESID 76 (H): C 176.370 176.370 174.400 1.970 RESID 76 (H): CB 30.210 30.210 29.553 0.657 RESID 76 (H): H 8.965 8.965 8.461 0.504 RESID 77 (W): N 123.905 123.905 117.625 6.280 RESID 77 (W): C 175.584 175.584 175.304 0.280 RESID 77 (W): CB 30.390 30.390 28.072 2.318 RESID 77 (W): H 7.635 7.635 7.566 0.069 RESID 78 (T): N 108.440 108.440 113.551 -5.111 RESID 78 (T): HA 4.900 4.900 4.165 0.735 RESID 78 (T): C 175.691 175.691 176.322 -0.631 RESID 78 (T): CA 59.500 59.500 63.447 -3.947 RESID 78 (T): CB 70.600 70.600 69.695 0.905 RESID 78 (T): H 7.030 7.030 7.521 -0.491 RESID 79 (L): N 119.766 119.766 120.940 -1.174 RESID 79 (L): HA 4.040 4.040 4.096 -0.056 RESID 79 (L): C 179.734 179.734 179.130 0.604 RESID 79 (L): CA 58.750 58.750 59.278 -0.528 RESID 79 (L): CB 40.450 40.450 40.670 -0.221 RESID 79 (L): H 8.045 8.045 8.924 -0.879 RESID 80 (D): N 118.407 118.407 119.526 -1.119 RESID 80 (D): HA 4.440 4.440 4.509 -0.069 RESID 80 (D): C 179.152 179.152 178.817 0.335 RESID 80 (D): CA 57.320 57.320 57.133 0.187 RESID 80 (D): CB 40.320 40.320 40.383 -0.063 RESID 80 (D): H 8.935 8.935 8.626 0.309 RESID 81 (K): N 123.300 123.300 120.193 3.107 RESID 81 (K): HA 3.700 3.700 3.836 -0.136 RESID 81 (K): C 178.721 178.721 178.235 0.486 RESID 81 (K): CA 59.020 59.020 58.839 0.181 RESID 81 (K): CB 31.640 31.640 31.799 -0.160 RESID 81 (K): H 8.055 8.055 8.033 0.022 RESID 82 (Y): N 115.690 115.690 116.403 -0.713 RESID 82 (Y): HA 4.580 4.580 4.460 0.120 RESID 82 (Y): C 176.164 176.164 175.972 0.192 RESID 82 (Y): CA 61.750 61.750 59.578 2.172 RESID 82 (Y): CB 40.750 40.750 39.292 1.458 RESID 82 (Y): H 7.730 7.730 7.772 -0.042 RESID 83 (G): N 108.212 108.212 106.409 1.803 RESID 83 (G): C 174.555 174.555 174.483 0.072 RESID 83 (G): CA 45.510 45.510 44.827 0.683 RESID 83 (G): H 8.030 8.030 8.021 0.009 RESID 84 (I): N 122.960 122.960 120.706 2.254 RESID 84 (I): HA 3.370 3.370 4.245 -0.875 RESID 84 (I): C 173.611 173.611 175.030 -1.419 RESID 84 (I): CA 61.700 61.700 61.182 0.518 RESID 84 (I): CB 37.610 37.610 39.382 -1.772 RESID 84 (I): H 7.850 7.850 8.031 -0.181 RESID 85 (Q): N 125.429 125.429 124.149 1.280 RESID 85 (Q): HA 3.880 3.880 3.960 -0.080 RESID 85 (Q): C 174.756 174.756 174.833 -0.077 RESID 85 (Q): CA 53.720 53.720 54.695 -0.975 RESID 85 (Q): CB 31.150 31.150 30.906 0.244 RESID 85 (Q): H 7.700 7.700 8.167 -0.467 RESID 86 (A): N 118.217 118.217 120.725 -2.508 RESID 86 (A): HA 3.800 3.800 4.005 -0.205 RESID 86 (A): C 177.201 177.201 177.525 -0.324 RESID 86 (A): CA 54.080 54.080 53.337 0.743 RESID 86 (A): CB 18.410 18.410 18.322 0.088 RESID 86 (A): H 6.886 6.886 7.711 -0.825 RESID 87 (D): N 113.647 113.647 117.503 -3.856 RESID 87 (D): HA 4.420 4.420 4.509 -0.089 RESID 87 (D): C 176.218 176.218 175.174 1.044 RESID 87 (D): CA 54.060 54.060 53.691 0.370 RESID 87 (D): CB 39.600 39.600 40.918 -1.318 RESID 87 (D): H 8.223 8.223 7.981 0.242 RESID 88 (A): N 124.145 124.145 122.684 1.461 RESID 88 (A): HA 4.306 4.306 4.469 -0.163 RESID 88 (A): C 176.630 176.630 176.528 0.102 RESID 88 (A): CA 53.320 53.320 51.504 1.816 RESID 88 (A): CB 20.020 20.020 19.241 0.780 RESID 88 (A): H 7.941 7.941 7.117 0.824 RESID 89 (K): N 120.897 120.897 126.695 -5.798 RESID 89 (K): HA 4.826 4.826 4.462 0.364 RESID 89 (K): C 176.161 176.161 175.981 0.180 RESID 89 (K): CA 54.736 54.736 55.279 -0.543 RESID 89 (K): CB 32.390 32.390 31.492 0.898 RESID 89 (K): H 8.500 8.500 8.548 -0.048 RESID 90 (L): N 122.960 122.960 123.233 -0.273 RESID 90 (L): HA 5.075 5.075 4.109 0.966 RESID 90 (L): C 176.394 176.394 177.243 -0.849 RESID 90 (L): CA 53.060 53.060 54.685 -1.625 RESID 90 (L): CB 44.850 44.850 42.781 2.070 RESID 90 (L): H 8.566 8.566 8.440 0.126 RESID 91 (Q): N 119.538 119.538 115.959 3.579 RESID 91 (Q): HA 5.710 5.710 4.878 0.832 RESID 91 (Q): C 174.144 174.144 174.624 -0.480 RESID 91 (Q): CA 54.360 54.360 54.766 -0.406 RESID 91 (Q): CB 32.290 32.290 32.982 -0.692 RESID 91 (Q): H 9.060 9.060 7.966 1.094 RESID 92 (F): N 125.674 125.674 120.253 5.421 RESID 92 (F): HA 5.700 5.700 5.337 0.363 RESID 92 (F): C 174.537 174.537 173.843 0.694 RESID 92 (F): CA 54.190 54.190 56.634 -2.444 RESID 92 (F): CB 41.080 41.080 43.660 -2.580 RESID 92 (F): H 9.290 9.290 9.667 -0.377 RESID 93 (T): N 124.543 124.543 117.946 6.597 RESID 93 (T): HA 5.100 5.100 4.817 0.283 RESID 93 (T): C 180.164 180.164 171.700 8.464 RESID 93 (T): CA 58.830 58.830 59.256 -0.426 RESID 93 (T): CB 73.610 73.610 71.172 2.438 RESID 93 (T): H 8.945 8.945 8.750 0.195 N HA C CA CB H RESID 3 (L): -1.108 0.108 0.321 -1.420 -0.086 -0.374 RESID 4 (D): 4.259 -0.107 -1.154 -0.036 0.685 0.026 RESID 5 (G): -2.535 ----- -2.230 -1.116 ----- -0.414 RESID 6 (I): 0.072 0.433 -2.013 -1.901 1.053 -0.064 RESID 7 (R): 5.000 0.073 -0.629 -2.605 0.571 0.829 RESID 8 (M): 8.724 -0.881 0.547 2.200 -1.637 0.837 RESID 9 (P): ----- -0.165 -0.290 -1.247 0.826 ----- RESID 10 (D): 0.655 -0.165 0.499 0.639 -0.358 0.376 RESID 11 (G): 2.768 ----- -1.044 0.047 ----- 0.848 RESID 12 (C): -0.759 0.375 0.553 -2.460 0.561 -0.353 RESID 13 (Y): 4.619 -0.037 0.448 1.458 -0.827 0.766 RESID 14 (A): 0.598 0.116 -0.734 -1.617 -0.184 -0.134 RESID 15 (D): 0.951 -0.158 -0.518 -0.403 -0.957 -0.290 RESID 16 (G): 0.101 ----- 0.072 -0.845 ----- 0.019 RESID 17 (T): 0.430 0.164 -0.183 -0.218 1.940 0.431 RESID 18 (W): 0.069 0.070 0.109 -1.774 0.828 1.250 RESID 19 (E): -1.697 -0.083 0.498 1.055 -1.078 0.292 RESID 20 (L): 7.821 0.176 -0.016 -0.822 -0.905 0.278 RESID 21 (S): 5.378 -0.216 0.594 0.586 -0.938 0.273 RESID 22 (V): 3.547 -0.110 -1.064 -0.027 -1.952 0.519 RESID 23 (H): 3.639 0.447 0.644 -0.271 -2.622 0.314 RESID 24 (V): 4.033 0.514 1.333 -5.598 -0.229 0.259 RESID 25 (T): 2.276 -0.454 2.225 4.954 -1.744 -0.259 RESID 27 (V): -3.398 0.386 ----- -8.431 -6.252 -0.391 RESID 28 (N): 0.171 -0.139 ----- -0.660 -0.302 -0.290 RESID 29 (R): -3.014 0.016 -0.593 0.065 2.548 -0.842 RESID 30 (D): 6.179 0.778 0.704 0.339 -0.282 0.375 RESID 31 (V): 4.860 -0.227 -0.060 0.836 -1.444 1.271 RESID 32 (T): 5.587 0.217 0.483 0.337 -0.658 0.227 RESID 33 (L): 1.898 -0.016 -1.103 -1.166 1.060 0.630 RESID 34 (R): -1.226 -0.068 1.211 0.559 -0.003 -0.426 RESID 35 (V): -0.090 -0.032 -0.224 -0.617 0.894 0.778 RESID 36 (T): -4.918 2.256 0.029 0.040 0.327 -1.741 RESID 37 (G): -0.890 ----- -0.980 -0.104 ----- 0.488 RESID 38 (E): -2.360 -0.106 -0.045 -0.255 1.550 -0.153 RESID 39 (V): 0.360 -0.107 -0.189 1.796 -1.114 -0.234 RESID 40 (H): -2.563 0.626 1.165 -1.052 0.623 -0.212 RESID 41 (I): -0.491 -0.331 0.818 -3.215 -3.707 0.161 RESID 42 (G): 1.797 ----- 0.136 -1.028 ----- 1.035 RESID 43 (G): 0.308 ----- 0.478 1.527 ----- -1.299 RESID 44 (V): -1.469 -0.469 -1.153 -0.533 -1.407 -0.865 RESID 45 (M): -1.532 -1.021 -1.234 0.262 0.181 0.162 RESID 46 (L): -3.746 -0.252 -0.182 0.260 0.731 -0.300 RESID 47 (K): -0.810 -0.191 -0.606 -1.222 0.248 -1.016 RESID 48 (L): -1.050 -0.718 -0.408 0.080 -0.585 0.371 RESID 49 (V): -4.368 -0.619 -0.325 -0.569 -0.448 -1.356 RESID 50 (E): 0.284 -0.244 -0.350 -0.306 0.155 -1.379 RESID 51 (K): -0.987 0.048 -0.543 -1.801 -0.644 -0.090 RESID 52 (L): 1.868 -0.398 2.080 3.015 -1.977 -0.377 RESID 55 (K): ----- ----- -0.537 ----- ----- ----- RESID 56 (K): 0.666 -0.197 -2.759 -1.846 1.050 0.022 RESID 57 (D): -2.299 0.389 1.376 -2.413 -0.452 -0.287 RESID 58 (W): 7.142 -0.164 0.741 -6.213 0.169 0.855 RESID 59 (S): 2.703 -0.365 -0.793 2.475 0.148 0.418 RESID 60 (D): 1.508 ----- -0.532 ----- 1.617 0.634 RESID 61 (H): 3.627 0.106 0.658 1.512 8.539 0.583 RESID 62 (A): 4.453 ----- 0.640 ----- -0.259 -0.182 RESID 63 (L): -1.394 0.780 -1.961 0.824 2.309 0.359 RESID 64 (W): -1.969 ----- -1.298 ----- 2.187 1.147 RESID 65 (W): -0.175 0.299 -1.781 -3.623 -0.031 -0.017 RESID 66 (E): 3.078 -0.203 1.426 0.684 0.330 -0.272 RESID 67 (K): -2.296 0.306 -1.168 0.286 1.129 0.050 RESID 68 (K): 8.576 -0.290 -1.315 -1.744 -0.464 0.462 RESID 69 (R): 3.945 0.052 -0.142 -0.192 0.302 -0.363 RESID 70 (T): -0.851 0.447 -0.296 2.258 1.304 -0.624 RESID 71 (W): 7.704 -0.834 1.163 0.836 -1.663 0.491 RESID 72 (L): 2.008 -0.362 -0.911 -1.960 -2.837 0.612 RESID 73 (L): -4.379 -0.142 1.381 -0.819 -0.655 -1.145 RESID 74 (K): 1.860 0.089 -0.488 -1.895 -4.891 0.125 RESID 75 (T): 0.401 -0.532 -0.574 -0.253 -0.542 -0.810 RESID 76 (H): -2.905 ----- 1.970 ----- 0.657 0.504 RESID 77 (W): 6.280 ----- 0.280 ----- 2.318 0.069 RESID 78 (T): -5.111 0.735 -0.631 -3.947 0.905 -0.491 RESID 79 (L): -1.174 -0.056 0.604 -0.528 -0.221 -0.879 RESID 80 (D): -1.119 -0.069 0.335 0.187 -0.063 0.309 RESID 81 (K): 3.107 -0.136 0.486 0.181 -0.160 0.022 RESID 82 (Y): -0.713 0.120 0.192 2.172 1.458 -0.042 RESID 83 (G): 1.803 ----- 0.072 0.683 ----- 0.009 RESID 84 (I): 2.254 -0.875 -1.419 0.518 -1.772 -0.181 RESID 85 (Q): 1.280 -0.080 -0.077 -0.975 0.244 -0.467 RESID 86 (A): -2.508 -0.205 -0.324 0.743 0.088 -0.825 RESID 87 (D): -3.856 -0.089 1.044 0.370 -1.318 0.242 RESID 88 (A): 1.461 -0.163 0.102 1.816 0.780 0.824 RESID 89 (K): -5.798 0.364 0.180 -0.543 0.898 -0.048 RESID 90 (L): -0.273 0.966 -0.849 -1.625 2.070 0.126 RESID 91 (Q): 3.579 0.832 -0.480 -0.406 -0.692 1.094 RESID 92 (F): 5.421 0.363 0.694 -2.444 -2.580 -0.377 RESID 93 (T): 6.597 0.283 8.464 -0.426 2.438 0.195 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 87 Average Difference: -0.951 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 88 Average Difference: -0.016 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 87 Average Difference: -0.021 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 1.978 ppm Count: 83 Average Difference: 0.466 +/- 1.934 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 81 Average Difference: 0.066 +/- 1.810 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 87 Average Difference: -0.021 +/- 0.619 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.500 0.836 RESID 2 (A): HA 4.210 4.210 4.219 -0.009 RESID 2 (A): C 177.598 177.598 176.626 0.972 RESID 2 (A): CA 52.440 52.440 51.903 0.537 RESID 2 (A): CB 19.030 19.030 17.945 1.085 RESID 2 (A): H 8.018 8.018 8.314 -0.296 RESID 3 (L): N 121.125 121.125 121.050 0.075 RESID 3 (L): HA 4.210 4.210 4.172 0.038 RESID 3 (L): C 177.094 177.094 177.858 -0.764 RESID 3 (L): CA 55.320 55.320 56.011 -0.691 RESID 3 (L): CB 42.170 42.170 42.412 -0.242 RESID 3 (L): H 8.057 8.057 8.298 -0.241 RESID 4 (D): N 119.766 119.766 113.850 5.916 RESID 4 (D): HA 4.475 4.475 4.549 -0.074 RESID 4 (D): C 176.509 176.509 175.967 0.542 RESID 4 (D): CA 54.550 54.550 54.575 -0.025 RESID 4 (D): CB 40.950 40.950 42.384 -1.434 RESID 4 (D): H 8.145 8.145 7.886 0.259 RESID 5 (G): N 108.440 108.440 108.635 -0.195 RESID 5 (G): C 173.692 173.692 174.600 -0.908 RESID 5 (G): CA 45.310 45.310 45.094 0.216 RESID 5 (G): H 8.110 8.110 8.165 -0.055 RESID 6 (I): N 119.766 119.766 120.181 -0.415 RESID 6 (I): HA 4.100 4.100 4.129 -0.029 RESID 6 (I): C 175.525 175.525 176.365 -0.840 RESID 6 (I): CA 60.710 60.710 62.357 -1.647 RESID 6 (I): CB 38.430 38.430 38.166 0.264 RESID 6 (I): H 7.790 7.790 8.168 -0.378 RESID 7 (R): N 125.657 125.657 118.574 7.083 RESID 7 (R): HA 4.210 4.210 4.312 -0.102 RESID 7 (R): C 175.810 175.810 175.777 0.033 RESID 7 (R): CA 55.640 55.640 57.423 -1.783 RESID 7 (R): CB 30.990 30.990 31.530 -0.540 RESID 7 (R): H 8.410 8.410 8.369 0.041 RESID 8 (M): N 123.598 123.598 112.327 11.271 RESID 8 (M): HA 4.210 4.210 4.743 -0.533 RESID 8 (M): C 174.950 174.950 174.432 0.518 RESID 8 (M): CA 55.330 55.330 56.239 -0.909 RESID 8 (M): CB 31.730 31.730 31.107 0.623 RESID 8 (M): H 8.495 8.495 7.781 0.714 RESID 9 (P): HA 4.290 4.290 4.232 0.058 RESID 9 (P): C 176.228 176.228 176.507 -0.279 RESID 9 (P): CA 63.370 63.370 65.802 -2.433 RESID 9 (P): CB 31.820 31.820 31.016 0.804 RESID 10 (D): N 117.952 117.952 113.093 4.859 RESID 10 (D): HA 4.420 4.420 4.691 -0.271 RESID 10 (D): C 176.714 176.714 176.341 0.373 RESID 10 (D): CA 54.130 54.130 54.271 -0.141 RESID 10 (D): CB 40.430 40.430 40.938 -0.508 RESID 10 (D): H 8.076 8.076 8.165 -0.089 RESID 11 (G): N 108.663 108.663 106.664 1.999 RESID 11 (G): C 173.819 173.819 175.091 -1.272 RESID 11 (G): CA 45.300 45.300 46.147 -0.847 RESID 11 (G): H 8.255 8.255 8.571 -0.316 RESID 12 (C): N 118.179 118.179 122.409 -4.230 RESID 12 (C): HA 4.550 4.550 4.231 0.319 RESID 12 (C): C 174.073 174.073 174.757 -0.684 RESID 12 (C): CA 58.420 58.420 62.186 -3.766 RESID 12 (C): CB 28.400 28.400 27.259 1.141 RESID 12 (C): H 7.850 7.850 8.836 -0.986 RESID 13 (Y): N 120.897 120.897 121.003 -0.106 RESID 13 (Y): HA 4.550 4.550 4.573 -0.023 RESID 13 (Y): C 176.748 176.748 174.523 2.225 RESID 13 (Y): CA 58.470 58.470 57.062 1.408 RESID 13 (Y): CB 39.210 39.210 38.401 0.809 RESID 13 (Y): H 8.550 8.550 8.224 0.326 RESID 14 (A): N 124.750 124.750 126.036 -1.286 RESID 14 (A): HA 4.190 4.190 3.701 0.489 RESID 14 (A): C 177.181 177.181 176.922 0.259 RESID 14 (A): CA 53.530 53.530 54.369 -0.839 RESID 14 (A): CB 18.630 18.630 17.796 0.834 RESID 14 (A): H 8.615 8.615 8.275 0.340 RESID 15 (D): N 117.500 117.500 121.166 -3.666 RESID 15 (D): HA 4.480 4.480 4.679 -0.199 RESID 15 (D): C 176.708 176.708 176.968 -0.260 RESID 15 (D): CA 53.500 53.500 53.530 -0.030 RESID 15 (D): CB 40.730 40.730 42.235 -1.505 RESID 15 (D): H 7.960 7.960 8.346 -0.386 RESID 16 (G): N 108.891 108.891 109.959 -1.068 RESID 16 (G): C 174.373 174.373 173.616 0.757 RESID 16 (G): CA 45.370 45.370 46.476 -1.106 RESID 16 (G): H 8.344 8.344 7.823 0.521 RESID 17 (T): N 110.929 110.929 112.377 -1.448 RESID 17 (T): HA 4.640 4.640 3.703 0.937 RESID 17 (T): C 173.620 173.620 174.192 -0.572 RESID 17 (T): CA 60.540 60.540 61.860 -1.320 RESID 17 (T): CB 72.100 72.100 69.711 2.389 RESID 17 (T): H 7.850 7.850 7.624 0.226 RESID 18 (W): N 117.728 117.728 120.080 -2.352 RESID 18 (W): HA 4.945 4.945 4.850 0.095 RESID 18 (W): C 174.164 174.164 173.847 0.317 RESID 18 (W): CA 54.620 54.620 56.384 -1.764 RESID 18 (W): CB 30.650 30.650 29.681 0.969 RESID 18 (W): H 8.640 8.640 7.257 1.383 RESID 19 (E): N 117.728 117.728 119.033 -1.305 RESID 19 (E): HA 4.851 4.851 4.901 -0.050 RESID 19 (E): C 174.786 174.786 174.802 -0.016 RESID 19 (E): CA 55.710 55.710 54.738 0.972 RESID 19 (E): CB 31.500 31.500 32.375 -0.875 RESID 19 (E): H 8.744 8.744 8.456 0.288 RESID 20 (L): N 126.668 126.668 119.186 7.482 RESID 20 (L): HA 4.880 4.880 4.762 0.118 RESID 20 (L): C 175.123 175.123 175.270 -0.147 RESID 20 (L): CA 53.252 53.252 53.635 -0.383 RESID 20 (L): CB 45.280 45.280 46.661 -1.381 RESID 20 (L): H 8.980 8.980 8.766 0.214 RESID 21 (S): N 121.804 121.804 116.943 4.861 RESID 21 (S): HA 4.894 4.894 4.839 0.055 RESID 21 (S): C 173.483 173.483 172.725 0.758 RESID 21 (S): CA 57.880 57.880 57.390 0.490 RESID 21 (S): CB 63.920 63.920 64.994 -1.074 RESID 21 (S): H 8.785 8.785 8.405 0.380 RESID 22 (V): N 125.881 125.881 122.085 3.796 RESID 22 (V): HA 4.370 4.370 4.458 -0.088 RESID 22 (V): C 173.953 173.953 174.788 -0.835 RESID 22 (V): CA 60.440 60.440 59.602 0.838 RESID 22 (V): CB 34.350 34.350 35.627 -1.276 RESID 22 (V): H 8.865 8.865 8.432 0.433 RESID 23 (H): N 126.560 126.560 123.142 3.418 RESID 23 (H): HA 5.220 5.220 4.810 0.410 RESID 23 (H): C 174.596 174.596 173.818 0.778 RESID 23 (H): CA 55.250 55.250 55.464 -0.214 RESID 23 (H): CB 30.550 30.550 33.418 -2.868 RESID 23 (H): H 8.810 8.810 8.524 0.286 RESID 24 (V): N 130.587 130.587 128.268 2.319 RESID 24 (V): HA 5.230 5.230 4.671 0.559 RESID 24 (V): C 177.426 177.426 176.417 1.009 RESID 24 (V): CA 55.530 55.530 61.350 -5.820 RESID 24 (V): CB 31.040 31.040 31.040 0.000 RESID 24 (V): H 9.043 9.043 8.791 0.252 RESID 25 (T): N 122.484 122.484 120.001 2.483 RESID 25 (T): HA 3.970 3.970 4.428 -0.458 RESID 25 (T): C 177.437 177.437 175.046 2.391 RESID 25 (T): CA 66.470 66.470 61.806 4.664 RESID 25 (T): CB 68.220 68.220 69.834 -1.614 RESID 25 (T): H 8.245 8.245 8.542 -0.297 RESID 27 (V): N 114.090 114.090 116.858 -2.768 RESID 27 (V): HA 4.500 4.500 4.150 0.350 RESID 27 (V): CA 54.220 54.220 62.068 -7.848 RESID 27 (V): CB 27.060 27.060 33.398 -6.338 RESID 27 (V): H 6.977 6.977 7.343 -0.366 RESID 28 (N): N 116.829 116.829 116.185 0.644 RESID 28 (N): HA 4.299 4.299 4.449 -0.150 RESID 28 (N): CA 53.650 53.650 53.896 -0.246 RESID 28 (N): CB 37.110 37.110 37.950 -0.840 RESID 28 (N): H 7.897 7.897 8.211 -0.314 RESID 29 (R): N 114.310 114.310 116.892 -2.582 RESID 29 (R): HA 4.700 4.700 4.687 0.013 RESID 29 (R): C 173.347 173.347 173.822 -0.475 RESID 29 (R): CA 54.900 54.900 54.692 0.208 RESID 29 (R): CB 34.700 34.700 32.510 2.190 RESID 29 (R): H 6.787 6.787 7.632 -0.845 RESID 30 (D): N 124.071 124.071 117.699 6.372 RESID 30 (D): HA 5.475 5.475 4.650 0.825 RESID 30 (D): C 175.354 175.354 174.551 0.803 RESID 30 (D): CA 53.660 53.660 53.232 0.428 RESID 30 (D): CB 42.260 42.260 43.160 -0.900 RESID 30 (D): H 8.760 8.760 8.381 0.379 RESID 31 (V): N 123.300 123.300 118.056 5.244 RESID 31 (V): HA 4.270 4.270 4.491 -0.221 RESID 31 (V): C 174.203 174.203 174.380 -0.177 RESID 31 (V): CA 60.700 60.700 59.737 0.963 RESID 31 (V): CB 34.620 34.620 36.221 -1.601 RESID 31 (V): H 9.187 9.187 8.036 1.151 RESID 32 (T): N 119.766 119.766 113.753 6.013 RESID 32 (T): HA 5.095 5.095 4.905 0.190 RESID 32 (T): C 173.547 173.547 173.082 0.465 RESID 32 (T): CA 60.550 60.550 60.133 0.417 RESID 32 (T): CB 70.170 70.170 71.201 -1.031 RESID 32 (T): H 8.360 8.360 8.134 0.226 RESID 33 (L): N 124.522 124.522 122.807 1.715 RESID 33 (L): HA 4.590 4.590 4.615 -0.025 RESID 33 (L): C 174.691 174.691 175.705 -1.014 RESID 33 (L): CA 52.580 52.580 53.663 -1.083 RESID 33 (L): CB 45.410 45.410 44.258 1.152 RESID 33 (L): H 8.750 8.750 8.120 0.630 RESID 34 (R): N 122.712 122.712 124.892 -2.180 RESID 34 (R): HA 4.680 4.680 4.686 -0.006 RESID 34 (R): C 175.700 175.700 174.475 1.225 RESID 34 (R): CA 55.420 55.420 55.109 0.311 RESID 34 (R): CB 29.500 29.500 29.675 -0.175 RESID 34 (R): H 8.345 8.345 8.761 -0.416 RESID 35 (V): N 117.728 117.728 119.449 -1.721 RESID 35 (V): HA 4.465 4.465 4.489 -0.024 RESID 35 (V): C 173.184 173.184 173.656 -0.472 RESID 35 (V): CA 58.670 58.670 58.832 -0.162 RESID 35 (V): CB 36.050 36.050 35.442 0.608 RESID 35 (V): H 8.640 8.640 7.836 0.804 RESID 36 (T): N 104.359 104.359 108.307 -3.948 RESID 36 (T): HA 4.660 4.660 2.546 2.114 RESID 36 (T): C 174.862 174.862 175.162 -0.300 RESID 36 (T): CA 59.010 59.010 58.985 0.025 RESID 36 (T): CB 71.570 71.570 70.993 0.577 RESID 36 (T): H 6.220 6.220 7.983 -1.763 RESID 37 (G): N 105.946 105.946 106.948 -1.002 RESID 37 (G): C 173.394 173.394 174.611 -1.217 RESID 37 (G): CA 46.830 46.830 47.249 -0.419 RESID 37 (G): H 9.160 9.160 8.619 0.541 RESID 38 (E): N 113.875 113.875 117.037 -3.162 RESID 38 (E): HA 4.290 4.290 4.236 0.054 RESID 38 (E): C 176.167 176.167 176.492 -0.325 RESID 38 (E): CA 55.500 55.500 55.948 -0.448 RESID 38 (E): CB 30.950 30.950 29.897 1.053 RESID 38 (E): H 7.500 7.500 7.242 0.258 RESID 39 (V): N 121.577 121.577 122.187 -0.610 RESID 39 (V): HA 3.820 3.820 3.921 -0.101 RESID 39 (V): C 174.651 174.651 175.010 -0.359 RESID 39 (V): CA 63.920 63.920 61.989 1.931 RESID 39 (V): CB 31.590 31.590 33.089 -1.498 RESID 39 (V): H 7.260 7.260 7.656 -0.396 RESID 40 (H): N 123.391 123.391 126.373 -2.982 RESID 40 (H): HA 5.212 5.212 4.603 0.609 RESID 40 (H): C 177.440 177.440 176.607 0.833 RESID 40 (H): CA 54.660 54.660 56.961 -2.301 RESID 40 (H): CB 30.910 30.910 31.038 -0.128 RESID 40 (H): H 8.285 8.285 8.289 -0.004 RESID 41 (I): N 124.071 124.071 124.479 -0.408 RESID 41 (I): HA 3.530 3.530 3.823 -0.293 RESID 41 (I): C 178.941 178.941 178.178 0.763 RESID 41 (I): CA 62.330 62.330 65.320 -2.990 RESID 41 (I): CB 34.230 34.230 37.846 -3.616 RESID 41 (I): H 8.863 8.863 8.909 -0.046 RESID 42 (G): N 106.853 106.853 105.172 1.681 RESID 42 (G): C 175.669 175.669 175.484 0.185 RESID 42 (G): CA 45.320 45.320 46.330 -1.010 RESID 42 (G): H 9.720 9.720 8.704 1.016 RESID 43 (G): N 109.571 109.571 109.020 0.551 RESID 43 (G): C 175.847 175.847 175.563 0.284 RESID 43 (G): CA 47.000 47.000 45.677 1.323 RESID 43 (G): H 6.950 6.950 8.252 -1.302 RESID 44 (V): N 123.163 123.163 124.179 -1.016 RESID 44 (V): HA 3.115 3.115 3.668 -0.553 RESID 44 (V): C 176.804 176.804 177.973 -1.169 RESID 44 (V): CA 66.660 66.660 67.454 -0.794 RESID 44 (V): CB 30.730 30.730 31.838 -1.108 RESID 44 (V): H 7.860 7.860 8.732 -0.872 RESID 45 (M): N 115.913 115.913 117.629 -1.716 RESID 45 (M): HA 3.410 3.410 4.141 -0.731 RESID 45 (M): C 176.881 176.881 178.209 -1.328 RESID 45 (M): CA 59.830 59.830 59.603 0.227 RESID 45 (M): CB 32.310 32.310 31.815 0.495 RESID 45 (M): H 7.940 7.940 7.876 0.064 RESID 46 (L): N 118.291 118.291 121.530 -3.239 RESID 46 (L): HA 3.940 3.940 4.146 -0.206 RESID 46 (L): C 179.178 179.178 179.417 -0.239 RESID 46 (L): CA 58.500 58.500 58.181 0.319 RESID 46 (L): CB 41.930 41.930 41.202 0.728 RESID 46 (L): H 7.550 7.550 7.783 -0.233 RESID 47 (K): N 118.142 118.142 119.145 -1.003 RESID 47 (K): HA 3.870 3.870 4.205 -0.335 RESID 47 (K): C 178.616 178.616 179.240 -0.624 RESID 47 (K): CA 57.980 57.980 59.163 -1.183 RESID 47 (K): CB 32.320 32.320 32.074 0.246 RESID 47 (K): H 7.665 7.665 8.716 -1.052 RESID 48 (L): N 119.385 119.385 120.431 -1.046 RESID 48 (L): HA 3.570 3.570 4.286 -0.716 RESID 48 (L): C 177.405 177.405 177.806 -0.401 RESID 48 (L): CA 57.790 57.790 57.737 0.053 RESID 48 (L): CB 41.590 41.590 42.183 -0.593 RESID 48 (L): H 7.975 7.975 7.705 0.270 RESID 49 (V): N 116.141 116.141 119.499 -3.358 RESID 49 (V): HA 2.990 2.990 3.582 -0.592 RESID 49 (V): C 178.564 178.564 178.425 0.139 RESID 49 (V): CA 66.310 66.310 66.903 -0.593 RESID 49 (V): CB 31.300 31.300 31.322 -0.022 RESID 49 (V): H 7.615 7.615 8.972 -1.357 RESID 50 (E): N 118.631 118.631 117.711 0.920 RESID 50 (E): HA 3.965 3.965 4.113 -0.148 RESID 50 (E): C 178.030 178.030 177.860 0.170 RESID 50 (E): CA 58.500 58.500 58.749 -0.249 RESID 50 (E): CB 29.610 29.610 29.728 -0.118 RESID 50 (E): H 7.575 7.575 8.740 -1.165 RESID 51 (K): N 117.053 117.053 118.077 -1.024 RESID 51 (K): HA 4.130 4.130 4.024 0.106 RESID 51 (K): C 176.956 176.956 178.354 -1.398 RESID 51 (K): CA 56.660 56.660 58.457 -1.797 RESID 51 (K): CB 32.660 32.660 32.825 -0.165 RESID 51 (K): H 7.490 7.490 7.494 -0.004 RESID 52 (L): N 119.460 119.460 119.080 0.380 RESID 52 (L): HA 4.122 4.122 4.053 0.069 RESID 52 (L): C 176.645 176.645 177.094 -0.449 RESID 52 (L): CA 56.660 56.660 55.762 0.898 RESID 52 (L): CB 42.700 42.700 42.058 0.642 RESID 52 (L): H 7.470 7.470 7.912 -0.442 RESID 55 (K): C 175.670 175.670 176.206 -0.536 RESID 56 (K): N 122.430 122.430 120.269 2.161 RESID 56 (K): HA 4.030 4.030 4.046 -0.016 RESID 56 (K): C 172.850 172.850 175.177 -2.327 RESID 56 (K): CA 54.530 54.530 55.840 -1.310 RESID 56 (K): CB 34.440 34.440 33.105 1.335 RESID 56 (K): H 7.245 7.245 7.446 -0.201 RESID 57 (D): N 118.867 118.867 120.623 -1.756 RESID 57 (D): HA 4.530 4.530 3.791 0.739 RESID 57 (D): C 176.710 176.710 174.514 2.196 RESID 57 (D): CA 52.500 52.500 53.863 -1.363 RESID 57 (D): CB 40.320 40.320 41.097 -0.777 RESID 57 (D): H 7.867 7.867 7.931 -0.064 RESID 58 (W): N 128.827 128.827 120.569 8.258 RESID 58 (W): HA 4.540 4.540 4.429 0.111 RESID 58 (W): C 178.390 178.390 177.646 0.744 RESID 58 (W): CA 52.860 52.860 57.880 -5.020 RESID 58 (W): CB 29.420 29.420 29.407 0.013 RESID 58 (W): H 8.790 8.790 8.007 0.783 RESID 59 (S): N 117.724 117.724 114.433 3.291 RESID 59 (S): HA 4.143 4.143 4.312 -0.170 RESID 59 (S): C 174.471 174.471 174.789 -0.318 RESID 59 (S): CA 62.350 62.350 60.071 2.279 RESID 59 (S): CB 63.110 63.110 62.949 0.161 RESID 59 (S): H 8.637 8.637 8.222 0.415 RESID 60 (D): N 121.042 121.042 120.227 0.815 RESID 60 (D): C 176.206 176.206 176.118 0.088 RESID 60 (D): CB 42.560 42.560 41.251 1.309 RESID 60 (D): H 8.895 8.895 8.094 0.801 RESID 61 (H): N 121.519 121.519 118.195 3.324 RESID 61 (H): HA 4.490 4.490 4.341 0.149 RESID 61 (H): C 174.546 174.546 173.939 0.607 RESID 61 (H): CA 57.940 57.940 54.887 3.053 RESID 61 (H): CB 39.410 39.410 30.454 8.956 RESID 61 (H): H 7.958 7.958 7.214 0.744 RESID 62 (A): N 122.256 122.256 118.438 3.818 RESID 62 (A): C 175.294 175.294 174.574 0.720 RESID 62 (A): CB 22.470 22.470 22.193 0.277 RESID 62 (A): H 8.575 8.575 8.487 0.088 RESID 63 (L): N 118.904 118.904 119.793 -0.889 RESID 63 (L): HA 5.654 5.654 4.873 0.781 RESID 63 (L): C 174.445 174.445 176.321 -1.876 RESID 63 (L): CA 53.930 53.930 52.999 0.931 RESID 63 (L): CB 44.300 44.300 42.365 1.935 RESID 63 (L): H 9.150 9.150 8.722 0.428 RESID 64 (W): N 125.367 125.367 127.198 -1.831 RESID 64 (W): C 174.010 174.010 175.541 -1.531 RESID 64 (W): CB 32.210 32.210 30.751 1.459 RESID 64 (W): H 9.590 9.590 8.476 1.114 RESID 65 (W): N 129.982 129.982 129.410 0.572 RESID 65 (W): HA 4.980 4.980 4.835 0.145 RESID 65 (W): C 174.335 174.335 176.165 -1.830 RESID 65 (W): CA 51.440 51.440 54.262 -2.822 RESID 65 (W): CB 30.490 30.490 30.145 0.345 RESID 65 (W): H 8.277 8.277 8.834 -0.557 RESID 66 (E): N 129.112 129.112 127.158 1.954 RESID 66 (E): HA 3.300 3.300 3.825 -0.525 RESID 66 (E): C 178.595 178.595 176.861 1.734 RESID 66 (E): CA 59.920 59.920 59.007 0.913 RESID 66 (E): CB 29.060 29.060 28.882 0.178 RESID 66 (E): H 8.969 8.969 8.962 0.007 RESID 67 (K): N 117.492 117.492 119.222 -1.730 RESID 67 (K): HA 3.702 3.702 3.825 -0.123 RESID 67 (K): C 176.361 176.361 177.228 -0.867 RESID 67 (K): CA 58.660 58.660 58.456 0.204 RESID 67 (K): CB 32.020 32.020 31.558 0.462 RESID 67 (K): H 7.860 7.860 8.056 -0.196 RESID 68 (K): N 121.233 121.233 114.474 6.759 RESID 68 (K): HA 3.935 3.935 4.142 -0.207 RESID 68 (K): C 174.183 174.183 175.329 -1.146 RESID 68 (K): CA 53.400 53.400 54.825 -1.425 RESID 68 (K): CB 32.200 32.200 33.123 -0.923 RESID 68 (K): H 7.500 7.500 7.042 0.458 RESID 69 (R): N 121.125 121.125 116.882 4.243 RESID 69 (R): HA 2.890 2.890 3.075 -0.185 RESID 69 (R): C 173.984 173.984 174.330 -0.346 RESID 69 (R): CA 56.316 56.316 56.523 -0.207 RESID 69 (R): CB 27.090 27.090 26.473 0.617 RESID 69 (R): H 7.500 7.500 8.046 -0.546 RESID 70 (T): N 110.478 110.478 111.070 -0.592 RESID 70 (T): HA 4.650 4.650 3.946 0.704 RESID 70 (T): C 171.846 171.846 172.867 -1.021 RESID 70 (T): CA 61.630 61.630 59.369 2.261 RESID 70 (T): CB 72.210 72.210 70.139 2.071 RESID 70 (T): H 6.280 6.280 7.174 -0.894 RESID 71 (W): N 127.244 127.244 119.948 7.296 RESID 71 (W): HA 4.750 4.750 5.729 -0.979 RESID 71 (W): C 177.303 177.303 175.779 1.524 RESID 71 (W): CA 56.240 56.240 54.628 1.612 RESID 71 (W): CB 30.500 30.500 31.770 -1.270 RESID 71 (W): H 8.795 8.795 7.701 1.094 RESID 72 (L): N 125.202 125.202 122.750 2.452 RESID 72 (L): HA 4.500 4.500 4.854 -0.354 RESID 72 (L): C 175.667 175.667 176.595 -0.928 RESID 72 (L): CA 52.510 52.510 54.486 -1.976 RESID 72 (L): CB 38.240 38.240 41.569 -3.329 RESID 72 (L): H 9.175 9.175 8.290 0.885 RESID 73 (L): N 119.170 119.170 121.197 -2.027 RESID 73 (L): HA 4.380 4.380 4.768 -0.388 RESID 73 (L): C 178.139 178.139 176.594 1.545 RESID 73 (L): CA 54.700 54.700 54.975 -0.275 RESID 73 (L): CB 42.170 42.170 43.119 -0.949 RESID 73 (L): H 7.280 7.280 8.527 -1.247 RESID 74 (K): N 119.766 119.766 119.380 0.386 RESID 74 (K): HA 4.435 4.435 4.388 0.047 RESID 74 (K): C 176.601 176.601 177.058 -0.457 RESID 74 (K): CA 54.660 54.660 56.421 -1.761 RESID 74 (K): CB 28.540 28.540 33.641 -5.101 RESID 74 (K): H 7.865 7.865 7.741 0.124 RESID 75 (T): N 115.636 115.636 114.866 0.770 RESID 75 (T): HA 3.800 3.800 4.394 -0.594 RESID 75 (T): C 174.806 174.806 175.366 -0.560 RESID 75 (T): CA 64.650 64.650 63.675 0.975 RESID 75 (T): CB 68.260 68.260 69.025 -0.765 RESID 75 (T): H 7.910 7.910 8.687 -0.777 RESID 76 (H): N 116.767 116.767 117.556 -0.789 RESID 76 (H): C 176.370 176.370 174.633 1.737 RESID 76 (H): CB 30.210 30.210 30.005 0.205 RESID 76 (H): H 8.965 8.965 8.280 0.685 RESID 77 (W): N 123.905 123.905 119.372 4.533 RESID 77 (W): C 175.584 175.584 175.355 0.229 RESID 77 (W): CB 30.390 30.390 28.444 1.946 RESID 77 (W): H 7.635 7.635 7.545 0.090 RESID 78 (T): N 108.440 108.440 115.376 -6.936 RESID 78 (T): HA 4.900 4.900 4.217 0.683 RESID 78 (T): C 175.691 175.691 176.316 -0.625 RESID 78 (T): CA 59.500 59.500 63.722 -4.222 RESID 78 (T): CB 70.600 70.600 69.373 1.227 RESID 78 (T): H 7.030 7.030 7.782 -0.752 RESID 79 (L): N 119.766 119.766 121.827 -2.061 RESID 79 (L): HA 4.040 4.040 4.034 0.006 RESID 79 (L): C 179.734 179.734 179.079 0.655 RESID 79 (L): CA 58.750 58.750 59.413 -0.663 RESID 79 (L): CB 40.450 40.450 40.866 -0.416 RESID 79 (L): H 8.045 8.045 8.493 -0.448 RESID 80 (D): N 118.407 118.407 119.157 -0.750 RESID 80 (D): HA 4.440 4.440 4.368 0.072 RESID 80 (D): C 179.152 179.152 178.643 0.509 RESID 80 (D): CA 57.320 57.320 56.993 0.327 RESID 80 (D): CB 40.320 40.320 40.555 -0.235 RESID 80 (D): H 8.935 8.935 8.857 0.078 RESID 81 (K): N 123.300 123.300 119.771 3.529 RESID 81 (K): HA 3.700 3.700 3.835 -0.135 RESID 81 (K): C 178.721 178.721 178.104 0.617 RESID 81 (K): CA 59.020 59.020 59.001 0.019 RESID 81 (K): CB 31.640 31.640 31.890 -0.250 RESID 81 (K): H 8.055 8.055 7.986 0.069 RESID 82 (Y): N 115.690 115.690 116.990 -1.300 RESID 82 (Y): HA 4.580 4.580 4.435 0.145 RESID 82 (Y): C 176.164 176.164 175.942 0.222 RESID 82 (Y): CA 61.750 61.750 59.487 2.263 RESID 82 (Y): CB 40.750 40.750 39.079 1.671 RESID 82 (Y): H 7.730 7.730 7.762 -0.032 RESID 83 (G): N 108.212 108.212 107.049 1.163 RESID 83 (G): C 174.555 174.555 174.435 0.120 RESID 83 (G): CA 45.510 45.510 45.008 0.501 RESID 83 (G): H 8.030 8.030 8.042 -0.012 RESID 84 (I): N 122.960 122.960 120.468 2.492 RESID 84 (I): HA 3.370 3.370 4.152 -0.782 RESID 84 (I): C 173.611 173.611 174.974 -1.363 RESID 84 (I): CA 61.700 61.700 61.362 0.338 RESID 84 (I): CB 37.610 37.610 39.137 -1.527 RESID 84 (I): H 7.850 7.850 7.865 -0.015 RESID 85 (Q): N 125.429 125.429 123.929 1.500 RESID 85 (Q): HA 3.880 3.880 3.709 0.171 RESID 85 (Q): C 174.756 174.756 175.948 -1.192 RESID 85 (Q): CA 53.720 53.720 54.769 -1.049 RESID 85 (Q): CB 31.150 31.150 31.458 -0.308 RESID 85 (Q): H 7.700 7.700 8.317 -0.617 RESID 86 (A): N 118.217 118.217 121.310 -3.093 RESID 86 (A): HA 3.800 3.800 4.292 -0.492 RESID 86 (A): C 177.201 177.201 177.405 -0.204 RESID 86 (A): CA 54.080 54.080 53.169 0.911 RESID 86 (A): CB 18.410 18.410 18.744 -0.334 RESID 86 (A): H 6.886 6.886 8.118 -1.232 RESID 87 (D): N 113.647 113.647 116.726 -3.079 RESID 87 (D): HA 4.420 4.420 4.544 -0.124 RESID 87 (D): C 176.218 176.218 175.140 1.078 RESID 87 (D): CA 54.060 54.060 53.603 0.457 RESID 87 (D): CB 39.600 39.600 40.961 -1.361 RESID 87 (D): H 8.223 8.223 8.098 0.125 RESID 88 (A): N 124.145 124.145 122.714 1.431 RESID 88 (A): HA 4.306 4.306 4.494 -0.188 RESID 88 (A): C 176.630 176.630 176.379 0.251 RESID 88 (A): CA 53.320 53.320 51.691 1.629 RESID 88 (A): CB 20.020 20.020 19.333 0.687 RESID 88 (A): H 7.941 7.941 7.122 0.819 RESID 89 (K): N 120.897 120.897 126.500 -5.603 RESID 89 (K): HA 4.826 4.826 4.713 0.113 RESID 89 (K): C 176.161 176.161 176.167 -0.006 RESID 89 (K): CA 54.736 54.736 55.162 -0.426 RESID 89 (K): CB 32.390 32.390 32.214 0.176 RESID 89 (K): H 8.500 8.500 8.550 -0.050 RESID 90 (L): N 122.960 122.960 124.095 -1.135 RESID 90 (L): HA 5.075 5.075 4.383 0.692 RESID 90 (L): C 176.394 176.394 177.212 -0.818 RESID 90 (L): CA 53.060 53.060 54.755 -1.695 RESID 90 (L): CB 44.850 44.850 42.932 1.918 RESID 90 (L): H 8.566 8.566 8.825 -0.259 RESID 91 (Q): N 119.538 119.538 116.018 3.520 RESID 91 (Q): HA 5.710 5.710 4.908 0.802 RESID 91 (Q): C 174.144 174.144 174.585 -0.441 RESID 91 (Q): CA 54.360 54.360 54.730 -0.370 RESID 91 (Q): CB 32.290 32.290 32.967 -0.677 RESID 91 (Q): H 9.060 9.060 8.054 1.006 RESID 92 (F): N 125.674 125.674 120.151 5.523 RESID 92 (F): HA 5.700 5.700 5.355 0.345 RESID 92 (F): C 174.537 174.537 173.937 0.600 RESID 92 (F): CA 54.190 54.190 56.519 -2.329 RESID 92 (F): CB 41.080 41.080 43.742 -2.662 RESID 92 (F): H 9.290 9.290 9.738 -0.448 RESID 93 (T): N 124.543 124.543 117.801 6.742 RESID 93 (T): HA 5.100 5.100 4.903 0.197 RESID 93 (T): C 180.164 180.164 171.827 8.337 RESID 93 (T): CA 58.830 58.830 59.172 -0.342 RESID 93 (T): CB 73.610 73.610 71.170 2.440 RESID 93 (T): H 8.945 8.945 8.541 0.404 N HA C CA CB H RESID 3 (L): 0.075 0.038 -0.764 -0.691 -0.242 -0.241 RESID 4 (D): 5.916 -0.074 0.542 -0.025 -1.434 0.259 RESID 5 (G): -0.195 ----- -0.908 0.216 ----- -0.055 RESID 6 (I): -0.415 -0.029 -0.840 -1.647 0.264 -0.378 RESID 7 (R): 7.083 -0.102 0.033 -1.783 -0.540 0.041 RESID 8 (M): 11.271 -0.533 0.518 -0.909 0.623 0.714 RESID 9 (P): ----- 0.058 -0.279 -2.433 0.804 ----- RESID 10 (D): 4.859 -0.271 0.373 -0.141 -0.508 -0.089 RESID 11 (G): 1.999 ----- -1.272 -0.847 ----- -0.316 RESID 12 (C): -4.230 0.319 -0.684 -3.766 1.141 -0.986 RESID 13 (Y): -0.106 -0.023 2.225 1.408 0.809 0.326 RESID 14 (A): -1.286 0.489 0.259 -0.839 0.834 0.340 RESID 15 (D): -3.666 -0.199 -0.260 -0.030 -1.505 -0.386 RESID 16 (G): -1.068 ----- 0.757 -1.106 ----- 0.521 RESID 17 (T): -1.448 0.937 -0.572 -1.320 2.389 0.226 RESID 18 (W): -2.352 0.095 0.317 -1.764 0.969 1.383 RESID 19 (E): -1.305 -0.050 -0.016 0.972 -0.875 0.288 RESID 20 (L): 7.482 0.118 -0.147 -0.383 -1.381 0.214 RESID 21 (S): 4.861 0.055 0.758 0.490 -1.074 0.380 RESID 22 (V): 3.796 -0.088 -0.835 0.838 -1.276 0.433 RESID 23 (H): 3.418 0.410 0.778 -0.214 -2.868 0.286 RESID 24 (V): 2.319 0.559 1.009 -5.820 0.000 0.252 RESID 25 (T): 2.483 -0.458 2.391 4.664 -1.614 -0.297 RESID 27 (V): -2.768 0.350 ----- -7.848 -6.338 -0.366 RESID 28 (N): 0.644 -0.150 ----- -0.246 -0.840 -0.314 RESID 29 (R): -2.582 0.013 -0.475 0.208 2.190 -0.845 RESID 30 (D): 6.372 0.825 0.803 0.428 -0.900 0.379 RESID 31 (V): 5.244 -0.221 -0.177 0.963 -1.601 1.151 RESID 32 (T): 6.013 0.190 0.465 0.417 -1.031 0.226 RESID 33 (L): 1.715 -0.025 -1.014 -1.083 1.152 0.630 RESID 34 (R): -2.180 -0.006 1.225 0.311 -0.175 -0.416 RESID 35 (V): -1.721 -0.024 -0.472 -0.162 0.608 0.804 RESID 36 (T): -3.948 2.114 -0.300 0.025 0.577 -1.763 RESID 37 (G): -1.002 ----- -1.217 -0.419 ----- 0.541 RESID 38 (E): -3.162 0.054 -0.325 -0.448 1.053 0.258 RESID 39 (V): -0.610 -0.101 -0.359 1.931 -1.498 -0.396 RESID 40 (H): -2.982 0.609 0.833 -2.301 -0.128 -0.004 RESID 41 (I): -0.408 -0.293 0.763 -2.990 -3.616 -0.046 RESID 42 (G): 1.681 ----- 0.185 -1.010 ----- 1.016 RESID 43 (G): 0.551 ----- 0.284 1.323 ----- -1.302 RESID 44 (V): -1.016 -0.553 -1.169 -0.794 -1.108 -0.872 RESID 45 (M): -1.716 -0.731 -1.328 0.227 0.495 0.064 RESID 46 (L): -3.239 -0.206 -0.239 0.319 0.728 -0.233 RESID 47 (K): -1.003 -0.335 -0.624 -1.183 0.246 -1.052 RESID 48 (L): -1.046 -0.716 -0.401 0.053 -0.593 0.270 RESID 49 (V): -3.358 -0.592 0.139 -0.593 -0.022 -1.357 RESID 50 (E): 0.920 -0.148 0.170 -0.249 -0.118 -1.165 RESID 51 (K): -1.024 0.106 -1.398 -1.797 -0.165 -0.004 RESID 52 (L): 0.380 0.069 -0.449 0.898 0.642 -0.442 RESID 55 (K): ----- ----- -0.536 ----- ----- ----- RESID 56 (K): 2.161 -0.016 -2.327 -1.310 1.335 -0.201 RESID 57 (D): -1.756 0.739 2.196 -1.363 -0.777 -0.064 RESID 58 (W): 8.258 0.111 0.744 -5.020 0.013 0.783 RESID 59 (S): 3.291 -0.170 -0.318 2.279 0.161 0.415 RESID 60 (D): 0.815 ----- 0.088 ----- 1.309 0.801 RESID 61 (H): 3.324 0.149 0.607 3.053 8.956 0.744 RESID 62 (A): 3.818 ----- 0.720 ----- 0.277 0.088 RESID 63 (L): -0.889 0.781 -1.876 0.931 1.935 0.428 RESID 64 (W): -1.831 ----- -1.531 ----- 1.459 1.114 RESID 65 (W): 0.572 0.145 -1.830 -2.822 0.345 -0.557 RESID 66 (E): 1.954 -0.525 1.734 0.913 0.178 0.007 RESID 67 (K): -1.730 -0.123 -0.867 0.204 0.462 -0.196 RESID 68 (K): 6.759 -0.207 -1.146 -1.425 -0.923 0.458 RESID 69 (R): 4.243 -0.185 -0.346 -0.207 0.617 -0.546 RESID 70 (T): -0.592 0.704 -1.021 2.261 2.071 -0.894 RESID 71 (W): 7.296 -0.979 1.524 1.612 -1.270 1.094 RESID 72 (L): 2.452 -0.354 -0.928 -1.976 -3.329 0.885 RESID 73 (L): -2.027 -0.388 1.545 -0.275 -0.949 -1.247 RESID 74 (K): 0.386 0.047 -0.457 -1.761 -5.101 0.124 RESID 75 (T): 0.770 -0.594 -0.560 0.975 -0.765 -0.777 RESID 76 (H): -0.789 ----- 1.737 ----- 0.205 0.685 RESID 77 (W): 4.533 ----- 0.229 ----- 1.946 0.090 RESID 78 (T): -6.936 0.683 -0.625 -4.222 1.227 -0.752 RESID 79 (L): -2.061 0.006 0.655 -0.663 -0.416 -0.448 RESID 80 (D): -0.750 0.072 0.509 0.327 -0.235 0.078 RESID 81 (K): 3.529 -0.135 0.617 0.019 -0.250 0.069 RESID 82 (Y): -1.300 0.145 0.222 2.263 1.671 -0.032 RESID 83 (G): 1.163 ----- 0.120 0.501 ----- -0.012 RESID 84 (I): 2.492 -0.782 -1.363 0.338 -1.527 -0.015 RESID 85 (Q): 1.500 0.171 -1.192 -1.049 -0.308 -0.617 RESID 86 (A): -3.093 -0.492 -0.204 0.911 -0.334 -1.232 RESID 87 (D): -3.079 -0.124 1.078 0.457 -1.361 0.125 RESID 88 (A): 1.431 -0.188 0.251 1.629 0.687 0.819 RESID 89 (K): -5.603 0.113 -0.006 -0.426 0.176 -0.050 RESID 90 (L): -1.135 0.692 -0.818 -1.695 1.918 -0.259 RESID 91 (Q): 3.520 0.802 -0.441 -0.370 -0.677 1.006 RESID 92 (F): 5.523 0.345 0.600 -2.329 -2.662 -0.448 RESID 93 (T): 6.742 0.197 8.337 -0.342 2.440 0.404 DATA CS_STAT_INFO N RMS: 3.544 ppm Count: 87 Average Difference: -0.840 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 88 Average Difference: -0.027 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 87 Average Difference: -0.051 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.885 ppm Count: 83 Average Difference: 0.448 +/- 1.843 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 81 Average Difference: 0.078 +/- 1.839 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 87 Average Difference: 0.009 +/- 0.640 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.839 0.497 RESID 2 (A): HA 4.210 4.210 4.575 -0.365 RESID 2 (A): C 177.598 177.598 175.884 1.714 RESID 2 (A): CA 52.440 52.440 51.624 0.816 RESID 2 (A): CB 19.030 19.030 19.358 -0.328 RESID 2 (A): H 8.018 8.018 8.276 -0.258 RESID 3 (L): N 121.125 121.125 123.600 -2.475 RESID 3 (L): HA 4.210 4.210 4.309 -0.099 RESID 3 (L): C 177.094 177.094 177.748 -0.654 RESID 3 (L): CA 55.320 55.320 56.023 -0.702 RESID 3 (L): CB 42.170 42.170 42.202 -0.032 RESID 3 (L): H 8.057 8.057 8.465 -0.408 RESID 4 (D): N 119.766 119.766 117.325 2.441 RESID 4 (D): HA 4.475 4.475 4.375 0.100 RESID 4 (D): C 176.509 176.509 176.494 0.015 RESID 4 (D): CA 54.550 54.550 55.993 -1.443 RESID 4 (D): CB 40.950 40.950 39.903 1.047 RESID 4 (D): H 8.145 8.145 8.588 -0.443 RESID 5 (G): N 108.440 108.440 105.860 2.580 RESID 5 (G): C 173.692 173.692 175.855 -2.163 RESID 5 (G): CA 45.310 45.310 44.894 0.416 RESID 5 (G): H 8.110 8.110 7.738 0.372 RESID 6 (I): N 119.766 119.766 121.541 -1.775 RESID 6 (I): HA 4.100 4.100 3.551 0.549 RESID 6 (I): C 175.525 175.525 176.881 -1.356 RESID 6 (I): CA 60.710 60.710 64.357 -3.647 RESID 6 (I): CB 38.430 38.430 37.493 0.937 RESID 6 (I): H 7.790 7.790 8.038 -0.248 RESID 7 (R): N 125.657 125.657 118.872 6.785 RESID 7 (R): HA 4.210 4.210 4.113 0.097 RESID 7 (R): C 175.810 175.810 176.495 -0.685 RESID 7 (R): CA 55.640 55.640 57.959 -2.319 RESID 7 (R): CB 30.990 30.990 30.078 0.912 RESID 7 (R): H 8.410 8.410 7.879 0.531 RESID 8 (M): N 123.598 123.598 115.030 8.568 RESID 8 (M): HA 4.210 4.210 5.024 -0.814 RESID 8 (M): C 174.950 174.950 174.377 0.573 RESID 8 (M): CA 55.330 55.330 54.006 1.324 RESID 8 (M): CB 31.730 31.730 32.800 -1.070 RESID 8 (M): H 8.495 8.495 8.013 0.482 RESID 9 (P): HA 4.290 4.290 4.327 -0.037 RESID 9 (P): C 176.228 176.228 176.550 -0.322 RESID 9 (P): CA 63.370 63.370 64.657 -1.287 RESID 9 (P): CB 31.820 31.820 30.883 0.937 RESID 10 (D): N 117.952 117.952 119.385 -1.433 RESID 10 (D): HA 4.420 4.420 4.505 -0.085 RESID 10 (D): C 176.714 176.714 177.336 -0.622 RESID 10 (D): CA 54.130 54.130 56.565 -2.435 RESID 10 (D): CB 40.430 40.430 40.679 -0.249 RESID 10 (D): H 8.076 8.076 7.970 0.106 RESID 11 (G): N 108.663 108.663 103.448 5.215 RESID 11 (G): C 173.819 173.819 174.948 -1.129 RESID 11 (G): CA 45.300 45.300 44.801 0.499 RESID 11 (G): H 8.255 8.255 7.682 0.573 RESID 12 (C): N 118.179 118.179 122.459 -4.280 RESID 12 (C): HA 4.550 4.550 4.307 0.243 RESID 12 (C): C 174.073 174.073 176.299 -2.226 RESID 12 (C): CA 58.420 58.420 61.779 -3.359 RESID 12 (C): CB 28.400 28.400 28.346 0.054 RESID 12 (C): H 7.850 7.850 8.628 -0.778 RESID 13 (Y): N 120.897 120.897 122.713 -1.816 RESID 13 (Y): HA 4.550 4.550 4.349 0.201 RESID 13 (Y): C 176.748 176.748 174.502 2.246 RESID 13 (Y): CA 58.470 58.470 57.606 0.864 RESID 13 (Y): CB 39.210 39.210 36.545 2.665 RESID 13 (Y): H 8.550 8.550 8.348 0.202 RESID 14 (A): N 124.750 124.750 123.934 0.816 RESID 14 (A): HA 4.190 4.190 4.150 0.040 RESID 14 (A): C 177.181 177.181 176.805 0.376 RESID 14 (A): CA 53.530 53.530 53.369 0.161 RESID 14 (A): CB 18.630 18.630 18.913 -0.283 RESID 14 (A): H 8.615 8.615 7.579 1.036 RESID 15 (D): N 117.500 117.500 123.682 -6.182 RESID 15 (D): HA 4.480 4.480 4.574 -0.094 RESID 15 (D): C 176.708 176.708 176.440 0.268 RESID 15 (D): CA 53.500 53.500 53.502 -0.002 RESID 15 (D): CB 40.730 40.730 41.196 -0.466 RESID 15 (D): H 7.960 7.960 8.243 -0.283 RESID 16 (G): N 108.891 108.891 109.789 -0.898 RESID 16 (G): C 174.373 174.373 174.139 0.234 RESID 16 (G): CA 45.370 45.370 45.789 -0.420 RESID 16 (G): H 8.344 8.344 8.459 -0.115 RESID 17 (T): N 110.929 110.929 109.777 1.152 RESID 17 (T): HA 4.640 4.640 3.738 0.902 RESID 17 (T): C 173.620 173.620 173.775 -0.155 RESID 17 (T): CA 60.540 60.540 61.110 -0.570 RESID 17 (T): CB 72.100 72.100 70.184 1.916 RESID 17 (T): H 7.850 7.850 7.521 0.329 RESID 18 (W): N 117.728 117.728 118.296 -0.568 RESID 18 (W): HA 4.945 4.945 4.845 0.100 RESID 18 (W): C 174.164 174.164 174.071 0.093 RESID 18 (W): CA 54.620 54.620 56.557 -1.937 RESID 18 (W): CB 30.650 30.650 30.424 0.226 RESID 18 (W): H 8.640 8.640 7.757 0.883 RESID 19 (E): N 117.728 117.728 119.205 -1.477 RESID 19 (E): HA 4.851 4.851 4.835 0.016 RESID 19 (E): C 174.786 174.786 174.527 0.259 RESID 19 (E): CA 55.710 55.710 54.959 0.751 RESID 19 (E): CB 31.500 31.500 32.437 -0.937 RESID 19 (E): H 8.744 8.744 8.518 0.226 RESID 20 (L): N 126.668 126.668 119.526 7.142 RESID 20 (L): HA 4.880 4.880 4.726 0.154 RESID 20 (L): C 175.123 175.123 175.288 -0.165 RESID 20 (L): CA 53.252 53.252 53.554 -0.302 RESID 20 (L): CB 45.280 45.280 46.787 -1.507 RESID 20 (L): H 8.980 8.980 8.840 0.140 RESID 21 (S): N 121.804 121.804 117.425 4.379 RESID 21 (S): HA 4.894 4.894 5.076 -0.182 RESID 21 (S): C 173.483 173.483 172.842 0.641 RESID 21 (S): CA 57.880 57.880 56.750 1.130 RESID 21 (S): CB 63.920 63.920 64.580 -0.660 RESID 21 (S): H 8.785 8.785 8.591 0.194 RESID 22 (V): N 125.881 125.881 121.719 4.162 RESID 22 (V): HA 4.370 4.370 4.419 -0.049 RESID 22 (V): C 173.953 173.953 174.625 -0.672 RESID 22 (V): CA 60.440 60.440 59.849 0.591 RESID 22 (V): CB 34.350 34.350 35.745 -1.395 RESID 22 (V): H 8.865 8.865 8.375 0.490 RESID 23 (H): N 126.560 126.560 123.361 3.199 RESID 23 (H): HA 5.220 5.220 4.843 0.377 RESID 23 (H): C 174.596 174.596 173.983 0.613 RESID 23 (H): CA 55.250 55.250 55.637 -0.387 RESID 23 (H): CB 30.550 30.550 32.969 -2.419 RESID 23 (H): H 8.810 8.810 8.561 0.249 RESID 24 (V): N 130.587 130.587 127.642 2.945 RESID 24 (V): HA 5.230 5.230 4.581 0.649 RESID 24 (V): C 177.426 177.426 177.028 0.398 RESID 24 (V): CA 55.530 55.530 62.399 -6.869 RESID 24 (V): CB 31.040 31.040 31.553 -0.513 RESID 24 (V): H 9.043 9.043 8.715 0.328 RESID 25 (T): N 122.484 122.484 121.444 1.040 RESID 25 (T): HA 3.970 3.970 4.309 -0.339 RESID 25 (T): C 177.437 177.437 176.371 1.066 RESID 25 (T): CA 66.470 66.470 64.874 1.595 RESID 25 (T): CB 68.220 68.220 69.041 -0.821 RESID 25 (T): H 8.245 8.245 8.768 -0.523 RESID 27 (V): N 114.090 114.090 116.118 -2.028 RESID 27 (V): HA 4.500 4.500 4.157 0.343 RESID 27 (V): CA 54.220 54.220 61.840 -7.620 RESID 27 (V): CB 27.060 27.060 33.600 -6.540 RESID 27 (V): H 6.977 6.977 7.304 -0.327 RESID 28 (N): N 116.829 116.829 116.822 0.007 RESID 28 (N): HA 4.299 4.299 4.524 -0.225 RESID 28 (N): CA 53.650 53.650 54.524 -0.874 RESID 28 (N): CB 37.110 37.110 37.964 -0.854 RESID 28 (N): H 7.897 7.897 8.077 -0.180 RESID 29 (R): N 114.310 114.310 117.538 -3.228 RESID 29 (R): HA 4.700 4.700 4.718 -0.018 RESID 29 (R): C 173.347 173.347 174.180 -0.833 RESID 29 (R): CA 54.900 54.900 54.583 0.317 RESID 29 (R): CB 34.700 34.700 32.802 1.898 RESID 29 (R): H 6.787 6.787 7.658 -0.871 RESID 30 (D): N 124.071 124.071 119.317 4.754 RESID 30 (D): HA 5.475 5.475 4.621 0.854 RESID 30 (D): C 175.354 175.354 174.255 1.099 RESID 30 (D): CA 53.660 53.660 53.248 0.412 RESID 30 (D): CB 42.260 42.260 42.940 -0.680 RESID 30 (D): H 8.760 8.760 8.436 0.324 RESID 31 (V): N 123.300 123.300 118.579 4.721 RESID 31 (V): HA 4.270 4.270 4.531 -0.261 RESID 31 (V): C 174.203 174.203 174.543 -0.340 RESID 31 (V): CA 60.700 60.700 59.990 0.710 RESID 31 (V): CB 34.620 34.620 36.331 -1.711 RESID 31 (V): H 9.187 9.187 7.848 1.339 RESID 32 (T): N 119.766 119.766 113.011 6.755 RESID 32 (T): HA 5.095 5.095 4.936 0.159 RESID 32 (T): C 173.547 173.547 173.341 0.206 RESID 32 (T): CA 60.550 60.550 59.816 0.734 RESID 32 (T): CB 70.170 70.170 71.236 -1.066 RESID 32 (T): H 8.360 8.360 8.087 0.273 RESID 33 (L): N 124.522 124.522 122.352 2.170 RESID 33 (L): HA 4.590 4.590 4.710 -0.120 RESID 33 (L): C 174.691 174.691 175.761 -1.070 RESID 33 (L): CA 52.580 52.580 53.832 -1.252 RESID 33 (L): CB 45.410 45.410 44.826 0.584 RESID 33 (L): H 8.750 8.750 8.189 0.561 RESID 34 (R): N 122.712 122.712 124.105 -1.393 RESID 34 (R): HA 4.680 4.680 4.574 0.106 RESID 34 (R): C 175.700 175.700 174.550 1.150 RESID 34 (R): CA 55.420 55.420 55.414 0.006 RESID 34 (R): CB 29.500 29.500 29.513 -0.013 RESID 34 (R): H 8.345 8.345 8.741 -0.396 RESID 35 (V): N 117.728 117.728 116.338 1.390 RESID 35 (V): HA 4.465 4.465 4.574 -0.109 RESID 35 (V): C 173.184 173.184 173.610 -0.426 RESID 35 (V): CA 58.670 58.670 58.739 -0.069 RESID 35 (V): CB 36.050 36.050 35.247 0.803 RESID 35 (V): H 8.640 8.640 7.808 0.832 RESID 36 (T): N 104.359 104.359 108.978 -4.619 RESID 36 (T): HA 4.660 4.660 2.578 2.082 RESID 36 (T): C 174.862 174.862 175.163 -0.301 RESID 36 (T): CA 59.010 59.010 58.578 0.432 RESID 36 (T): CB 71.570 71.570 71.173 0.397 RESID 36 (T): H 6.220 6.220 7.898 -1.678 RESID 37 (G): N 105.946 105.946 107.264 -1.318 RESID 37 (G): C 173.394 173.394 174.539 -1.145 RESID 37 (G): CA 46.830 46.830 46.630 0.200 RESID 37 (G): H 9.160 9.160 8.936 0.224 RESID 38 (E): N 113.875 113.875 117.291 -3.416 RESID 38 (E): HA 4.290 4.290 4.231 0.059 RESID 38 (E): C 176.167 176.167 176.315 -0.148 RESID 38 (E): CA 55.500 55.500 55.960 -0.460 RESID 38 (E): CB 30.950 30.950 29.818 1.132 RESID 38 (E): H 7.500 7.500 7.272 0.228 RESID 39 (V): N 121.577 121.577 122.571 -0.994 RESID 39 (V): HA 3.820 3.820 3.949 -0.129 RESID 39 (V): C 174.651 174.651 174.930 -0.279 RESID 39 (V): CA 63.920 63.920 61.842 2.078 RESID 39 (V): CB 31.590 31.590 32.897 -1.306 RESID 39 (V): H 7.260 7.260 7.560 -0.300 RESID 40 (H): N 123.391 123.391 126.580 -3.189 RESID 40 (H): HA 5.212 5.212 4.569 0.643 RESID 40 (H): C 177.440 177.440 176.655 0.785 RESID 40 (H): CA 54.660 54.660 57.137 -2.477 RESID 40 (H): CB 30.910 30.910 30.854 0.056 RESID 40 (H): H 8.285 8.285 8.386 -0.101 RESID 41 (I): N 124.071 124.071 124.094 -0.023 RESID 41 (I): HA 3.530 3.530 3.823 -0.293 RESID 41 (I): C 178.941 178.941 178.216 0.725 RESID 41 (I): CA 62.330 62.330 65.513 -3.183 RESID 41 (I): CB 34.230 34.230 37.831 -3.601 RESID 41 (I): H 8.863 8.863 8.778 0.085 RESID 42 (G): N 106.853 106.853 105.055 1.798 RESID 42 (G): C 175.669 175.669 175.611 0.058 RESID 42 (G): CA 45.320 45.320 46.372 -1.052 RESID 42 (G): H 9.720 9.720 8.699 1.021 RESID 43 (G): N 109.571 109.571 109.144 0.427 RESID 43 (G): C 175.847 175.847 175.549 0.298 RESID 43 (G): CA 47.000 47.000 45.704 1.296 RESID 43 (G): H 6.950 6.950 8.239 -1.289 RESID 44 (V): N 123.163 123.163 124.750 -1.587 RESID 44 (V): HA 3.115 3.115 3.714 -0.599 RESID 44 (V): C 176.804 176.804 177.996 -1.192 RESID 44 (V): CA 66.660 66.660 66.873 -0.213 RESID 44 (V): CB 30.730 30.730 31.891 -1.161 RESID 44 (V): H 7.860 7.860 8.758 -0.898 RESID 45 (M): N 115.913 115.913 117.451 -1.538 RESID 45 (M): HA 3.410 3.410 4.381 -0.971 RESID 45 (M): C 176.881 176.881 178.358 -1.477 RESID 45 (M): CA 59.830 59.830 59.675 0.155 RESID 45 (M): CB 32.310 32.310 31.980 0.330 RESID 45 (M): H 7.940 7.940 7.853 0.087 RESID 46 (L): N 118.291 118.291 121.085 -2.794 RESID 46 (L): HA 3.940 3.940 3.995 -0.055 RESID 46 (L): C 179.178 179.178 179.166 0.012 RESID 46 (L): CA 58.500 58.500 57.845 0.655 RESID 46 (L): CB 41.930 41.930 41.123 0.807 RESID 46 (L): H 7.550 7.550 7.656 -0.106 RESID 47 (K): N 118.142 118.142 119.012 -0.870 RESID 47 (K): HA 3.870 3.870 4.087 -0.217 RESID 47 (K): C 178.616 178.616 179.277 -0.661 RESID 47 (K): CA 57.980 57.980 59.373 -1.393 RESID 47 (K): CB 32.320 32.320 32.094 0.226 RESID 47 (K): H 7.665 7.665 8.524 -0.859 RESID 48 (L): N 119.385 119.385 120.384 -0.999 RESID 48 (L): HA 3.570 3.570 4.322 -0.752 RESID 48 (L): C 177.405 177.405 177.974 -0.569 RESID 48 (L): CA 57.790 57.790 57.932 -0.142 RESID 48 (L): CB 41.590 41.590 41.953 -0.363 RESID 48 (L): H 7.975 7.975 7.689 0.286 RESID 49 (V): N 116.141 116.141 120.981 -4.840 RESID 49 (V): HA 2.990 2.990 3.682 -0.692 RESID 49 (V): C 178.564 178.564 178.378 0.186 RESID 49 (V): CA 66.310 66.310 66.689 -0.379 RESID 49 (V): CB 31.300 31.300 31.646 -0.346 RESID 49 (V): H 7.615 7.615 8.973 -1.358 RESID 50 (E): N 118.631 118.631 118.474 0.157 RESID 50 (E): HA 3.965 3.965 4.060 -0.095 RESID 50 (E): C 178.030 178.030 178.230 -0.200 RESID 50 (E): CA 58.500 58.500 59.090 -0.590 RESID 50 (E): CB 29.610 29.610 29.524 0.086 RESID 50 (E): H 7.575 7.575 8.862 -1.287 RESID 51 (K): N 117.053 117.053 118.805 -1.752 RESID 51 (K): HA 4.130 4.130 4.036 0.094 RESID 51 (K): C 176.956 176.956 178.458 -1.502 RESID 51 (K): CA 56.660 56.660 58.614 -1.954 RESID 51 (K): CB 32.660 32.660 32.698 -0.038 RESID 51 (K): H 7.490 7.490 7.481 0.009 RESID 52 (L): N 119.460 119.460 118.905 0.555 RESID 52 (L): HA 4.122 4.122 4.112 0.010 RESID 52 (L): C 176.645 176.645 177.105 -0.460 RESID 52 (L): CA 56.660 56.660 56.753 -0.093 RESID 52 (L): CB 42.700 42.700 42.033 0.667 RESID 52 (L): H 7.470 7.470 8.194 -0.724 RESID 55 (K): C 175.670 175.670 176.146 -0.476 RESID 56 (K): N 122.430 122.430 121.549 0.881 RESID 56 (K): HA 4.030 4.030 4.364 -0.334 RESID 56 (K): C 172.850 172.850 176.093 -3.243 RESID 56 (K): CA 54.530 54.530 56.336 -1.806 RESID 56 (K): CB 34.440 34.440 33.585 0.855 RESID 56 (K): H 7.245 7.245 8.438 -1.193 RESID 57 (D): N 118.867 118.867 122.244 -3.377 RESID 57 (D): HA 4.530 4.530 4.960 -0.430 RESID 57 (D): C 176.710 176.710 176.993 -0.283 RESID 57 (D): CA 52.500 52.500 53.754 -1.254 RESID 57 (D): CB 40.320 40.320 42.653 -2.333 RESID 57 (D): H 7.867 7.867 8.626 -0.759 RESID 58 (W): N 128.827 128.827 121.795 7.032 RESID 58 (W): HA 4.540 4.540 4.638 -0.098 RESID 58 (W): C 178.390 178.390 177.136 1.254 RESID 58 (W): CA 52.860 52.860 58.892 -6.032 RESID 58 (W): CB 29.420 29.420 28.419 1.001 RESID 58 (W): H 8.790 8.790 7.995 0.795 RESID 59 (S): N 117.724 117.724 114.888 2.836 RESID 59 (S): HA 4.143 4.143 3.989 0.154 RESID 59 (S): C 174.471 174.471 174.948 -0.477 RESID 59 (S): CA 62.350 62.350 60.252 2.098 RESID 59 (S): CB 63.110 63.110 62.235 0.875 RESID 59 (S): H 8.637 8.637 8.150 0.487 RESID 60 (D): N 121.042 121.042 120.503 0.539 RESID 60 (D): C 176.206 176.206 176.708 -0.502 RESID 60 (D): CB 42.560 42.560 41.086 1.474 RESID 60 (D): H 8.895 8.895 7.991 0.904 RESID 61 (H): N 121.519 121.519 116.028 5.491 RESID 61 (H): HA 4.490 4.490 4.440 0.050 RESID 61 (H): C 174.546 174.546 174.049 0.497 RESID 61 (H): CA 57.940 57.940 55.691 2.249 RESID 61 (H): CB 39.410 39.410 31.263 8.147 RESID 61 (H): H 7.958 7.958 7.661 0.297 RESID 62 (A): N 122.256 122.256 119.101 3.155 RESID 62 (A): C 175.294 175.294 174.886 0.408 RESID 62 (A): CB 22.470 22.470 22.766 -0.296 RESID 62 (A): H 8.575 8.575 8.999 -0.424 RESID 63 (L): N 118.904 118.904 119.815 -0.911 RESID 63 (L): HA 5.654 5.654 4.965 0.689 RESID 63 (L): C 174.445 174.445 176.436 -1.991 RESID 63 (L): CA 53.930 53.930 53.141 0.789 RESID 63 (L): CB 44.300 44.300 42.031 2.269 RESID 63 (L): H 9.150 9.150 8.780 0.370 RESID 64 (W): N 125.367 125.367 127.606 -2.239 RESID 64 (W): C 174.010 174.010 175.447 -1.437 RESID 64 (W): CB 32.210 32.210 30.674 1.536 RESID 64 (W): H 9.590 9.590 8.491 1.099 RESID 65 (W): N 129.982 129.982 129.670 0.312 RESID 65 (W): HA 4.980 4.980 4.713 0.267 RESID 65 (W): C 174.335 174.335 175.774 -1.439 RESID 65 (W): CA 51.440 51.440 53.956 -2.516 RESID 65 (W): CB 30.490 30.490 29.766 0.724 RESID 65 (W): H 8.277 8.277 8.308 -0.031 RESID 66 (E): N 129.112 129.112 126.501 2.611 RESID 66 (E): HA 3.300 3.300 3.562 -0.262 RESID 66 (E): C 178.595 178.595 177.568 1.027 RESID 66 (E): CA 59.920 59.920 59.244 0.676 RESID 66 (E): CB 29.060 29.060 28.992 0.068 RESID 66 (E): H 8.969 8.969 8.856 0.113 RESID 67 (K): N 117.492 117.492 120.325 -2.833 RESID 67 (K): HA 3.702 3.702 3.762 -0.060 RESID 67 (K): C 176.361 176.361 176.796 -0.435 RESID 67 (K): CA 58.660 58.660 58.411 0.249 RESID 67 (K): CB 32.020 32.020 31.435 0.585 RESID 67 (K): H 7.860 7.860 7.941 -0.081 RESID 68 (K): N 121.233 121.233 116.051 5.182 RESID 68 (K): HA 3.935 3.935 4.043 -0.108 RESID 68 (K): C 174.183 174.183 175.047 -0.864 RESID 68 (K): CA 53.400 53.400 54.660 -1.260 RESID 68 (K): CB 32.200 32.200 32.381 -0.181 RESID 68 (K): H 7.500 7.500 6.790 0.710 RESID 69 (R): N 121.125 121.125 114.732 6.393 RESID 69 (R): HA 2.890 2.890 2.583 0.307 RESID 69 (R): C 173.984 173.984 174.303 -0.319 RESID 69 (R): CA 56.316 56.316 55.655 0.661 RESID 69 (R): CB 27.090 27.090 26.007 1.083 RESID 69 (R): H 7.500 7.500 7.536 -0.036 RESID 70 (T): N 110.478 110.478 111.969 -1.491 RESID 70 (T): HA 4.650 4.650 3.068 1.582 RESID 70 (T): C 171.846 171.846 172.070 -0.224 RESID 70 (T): CA 61.630 61.630 58.839 2.792 RESID 70 (T): CB 72.210 72.210 70.293 1.917 RESID 70 (T): H 6.280 6.280 6.713 -0.433 RESID 71 (W): N 127.244 127.244 119.321 7.923 RESID 71 (W): HA 4.750 4.750 5.571 -0.821 RESID 71 (W): C 177.303 177.303 175.814 1.489 RESID 71 (W): CA 56.240 56.240 55.538 0.703 RESID 71 (W): CB 30.500 30.500 33.062 -2.562 RESID 71 (W): H 8.795 8.795 8.246 0.549 RESID 72 (L): N 125.202 125.202 122.444 2.758 RESID 72 (L): HA 4.500 4.500 4.863 -0.363 RESID 72 (L): C 175.667 175.667 176.554 -0.887 RESID 72 (L): CA 52.510 52.510 54.288 -1.778 RESID 72 (L): CB 38.240 38.240 41.262 -3.022 RESID 72 (L): H 9.175 9.175 8.419 0.756 RESID 73 (L): N 119.170 119.170 123.836 -4.666 RESID 73 (L): HA 4.380 4.380 4.484 -0.104 RESID 73 (L): C 178.139 178.139 177.077 1.062 RESID 73 (L): CA 54.700 54.700 55.471 -0.771 RESID 73 (L): CB 42.170 42.170 42.693 -0.523 RESID 73 (L): H 7.280 7.280 8.496 -1.216 RESID 74 (K): N 119.766 119.766 118.977 0.789 RESID 74 (K): HA 4.435 4.435 4.385 0.050 RESID 74 (K): C 176.601 176.601 176.721 -0.120 RESID 74 (K): CA 54.660 54.660 56.703 -2.042 RESID 74 (K): CB 28.540 28.540 33.123 -4.583 RESID 74 (K): H 7.865 7.865 7.841 0.024 RESID 75 (T): N 115.636 115.636 114.149 1.487 RESID 75 (T): HA 3.800 3.800 4.376 -0.576 RESID 75 (T): C 174.806 174.806 175.227 -0.421 RESID 75 (T): CA 64.650 64.650 63.938 0.712 RESID 75 (T): CB 68.260 68.260 69.064 -0.804 RESID 75 (T): H 7.910 7.910 8.638 -0.728 RESID 76 (H): N 116.767 116.767 118.537 -1.770 RESID 76 (H): C 176.370 176.370 174.204 2.166 RESID 76 (H): CB 30.210 30.210 29.640 0.570 RESID 76 (H): H 8.965 8.965 8.375 0.590 RESID 77 (W): N 123.905 123.905 118.772 5.133 RESID 77 (W): C 175.584 175.584 175.278 0.306 RESID 77 (W): CB 30.390 30.390 28.683 1.707 RESID 77 (W): H 7.635 7.635 7.536 0.099 RESID 78 (T): N 108.440 108.440 114.597 -6.157 RESID 78 (T): HA 4.900 4.900 4.221 0.679 RESID 78 (T): C 175.691 175.691 176.240 -0.549 RESID 78 (T): CA 59.500 59.500 63.907 -4.407 RESID 78 (T): CB 70.600 70.600 69.807 0.793 RESID 78 (T): H 7.030 7.030 7.895 -0.865 RESID 79 (L): N 119.766 119.766 118.806 0.960 RESID 79 (L): HA 4.040 4.040 4.249 -0.209 RESID 79 (L): C 179.734 179.734 178.541 1.193 RESID 79 (L): CA 58.750 58.750 58.856 -0.106 RESID 79 (L): CB 40.450 40.450 41.346 -0.896 RESID 79 (L): H 8.045 8.045 8.569 -0.524 RESID 80 (D): N 118.407 118.407 119.227 -0.820 RESID 80 (D): HA 4.440 4.440 4.385 0.055 RESID 80 (D): C 179.152 179.152 177.968 1.184 RESID 80 (D): CA 57.320 57.320 56.799 0.521 RESID 80 (D): CB 40.320 40.320 40.524 -0.204 RESID 80 (D): H 8.935 8.935 8.806 0.129 RESID 81 (K): N 123.300 123.300 118.728 4.572 RESID 81 (K): HA 3.700 3.700 3.900 -0.200 RESID 81 (K): C 178.721 178.721 178.365 0.356 RESID 81 (K): CA 59.020 59.020 59.112 -0.092 RESID 81 (K): CB 31.640 31.640 31.982 -0.342 RESID 81 (K): H 8.055 8.055 7.938 0.117 RESID 82 (Y): N 115.690 115.690 116.975 -1.285 RESID 82 (Y): HA 4.580 4.580 4.621 -0.041 RESID 82 (Y): C 176.164 176.164 176.009 0.155 RESID 82 (Y): CA 61.750 61.750 60.413 1.337 RESID 82 (Y): CB 40.750 40.750 39.191 1.560 RESID 82 (Y): H 7.730 7.730 7.838 -0.108 RESID 83 (G): N 108.212 108.212 106.309 1.903 RESID 83 (G): C 174.555 174.555 174.421 0.134 RESID 83 (G): CA 45.510 45.510 44.817 0.693 RESID 83 (G): H 8.030 8.030 7.483 0.547 RESID 84 (I): N 122.960 122.960 120.443 2.517 RESID 84 (I): HA 3.370 3.370 4.146 -0.776 RESID 84 (I): C 173.611 173.611 175.261 -1.650 RESID 84 (I): CA 61.700 61.700 61.453 0.247 RESID 84 (I): CB 37.610 37.610 38.986 -1.376 RESID 84 (I): H 7.850 7.850 7.950 -0.100 RESID 85 (Q): N 125.429 125.429 123.307 2.122 RESID 85 (Q): HA 3.880 3.880 4.056 -0.176 RESID 85 (Q): C 174.756 174.756 175.968 -1.212 RESID 85 (Q): CA 53.720 53.720 54.867 -1.147 RESID 85 (Q): CB 31.150 31.150 30.887 0.263 RESID 85 (Q): H 7.700 7.700 8.113 -0.413 RESID 86 (A): N 118.217 118.217 120.922 -2.705 RESID 86 (A): HA 3.800 3.800 4.200 -0.400 RESID 86 (A): C 177.201 177.201 177.337 -0.136 RESID 86 (A): CA 54.080 54.080 53.216 0.864 RESID 86 (A): CB 18.410 18.410 18.696 -0.286 RESID 86 (A): H 6.886 6.886 8.098 -1.212 RESID 87 (D): N 113.647 113.647 117.650 -4.003 RESID 87 (D): HA 4.420 4.420 4.535 -0.116 RESID 87 (D): C 176.218 176.218 175.167 1.051 RESID 87 (D): CA 54.060 54.060 53.828 0.232 RESID 87 (D): CB 39.600 39.600 40.826 -1.226 RESID 87 (D): H 8.223 8.223 8.062 0.161 RESID 88 (A): N 124.145 124.145 122.767 1.378 RESID 88 (A): HA 4.306 4.306 4.575 -0.269 RESID 88 (A): C 176.630 176.630 176.458 0.172 RESID 88 (A): CA 53.320 53.320 51.623 1.697 RESID 88 (A): CB 20.020 20.020 19.812 0.208 RESID 88 (A): H 7.941 7.941 7.104 0.837 RESID 89 (K): N 120.897 120.897 126.139 -5.242 RESID 89 (K): HA 4.826 4.826 4.834 -0.008 RESID 89 (K): C 176.161 176.161 176.205 -0.044 RESID 89 (K): CA 54.736 54.736 55.097 -0.361 RESID 89 (K): CB 32.390 32.390 32.414 -0.024 RESID 89 (K): H 8.500 8.500 8.626 -0.126 RESID 90 (L): N 122.960 122.960 125.107 -2.147 RESID 90 (L): HA 5.075 5.075 4.280 0.795 RESID 90 (L): C 176.394 176.394 176.758 -0.364 RESID 90 (L): CA 53.060 53.060 54.868 -1.808 RESID 90 (L): CB 44.850 44.850 43.057 1.793 RESID 90 (L): H 8.566 8.566 8.734 -0.168 RESID 91 (Q): N 119.538 119.538 115.345 4.193 RESID 91 (Q): HA 5.710 5.710 4.914 0.796 RESID 91 (Q): C 174.144 174.144 174.417 -0.273 RESID 91 (Q): CA 54.360 54.360 54.421 -0.061 RESID 91 (Q): CB 32.290 32.290 32.773 -0.483 RESID 91 (Q): H 9.060 9.060 7.905 1.155 RESID 92 (F): N 125.674 125.674 120.595 5.079 RESID 92 (F): HA 5.700 5.700 5.427 0.273 RESID 92 (F): C 174.537 174.537 173.928 0.609 RESID 92 (F): CA 54.190 54.190 56.428 -2.238 RESID 92 (F): CB 41.080 41.080 43.596 -2.517 RESID 92 (F): H 9.290 9.290 9.735 -0.445 RESID 93 (T): N 124.543 124.543 118.441 6.102 RESID 93 (T): HA 5.100 5.100 5.071 0.029 RESID 93 (T): C 180.164 180.164 171.947 8.217 RESID 93 (T): CA 58.830 58.830 58.882 -0.052 RESID 93 (T): CB 73.610 73.610 70.865 2.745 RESID 93 (T): H 8.945 8.945 8.765 0.180 N HA C CA CB H RESID 3 (L): -2.475 -0.099 -0.654 -0.702 -0.032 -0.408 RESID 4 (D): 2.441 0.100 0.015 -1.443 1.047 -0.443 RESID 5 (G): 2.580 ----- -2.163 0.416 ----- 0.372 RESID 6 (I): -1.775 0.549 -1.356 -3.647 0.937 -0.248 RESID 7 (R): 6.785 0.097 -0.685 -2.319 0.912 0.531 RESID 8 (M): 8.568 -0.814 0.573 1.324 -1.070 0.482 RESID 9 (P): ----- -0.037 -0.322 -1.287 0.937 ----- RESID 10 (D): -1.433 -0.085 -0.622 -2.435 -0.249 0.106 RESID 11 (G): 5.215 ----- -1.129 0.499 ----- 0.573 RESID 12 (C): -4.280 0.243 -2.226 -3.359 0.054 -0.778 RESID 13 (Y): -1.816 0.201 2.246 0.864 2.665 0.202 RESID 14 (A): 0.816 0.040 0.376 0.161 -0.283 1.036 RESID 15 (D): -6.182 -0.094 0.268 -0.002 -0.466 -0.283 RESID 16 (G): -0.898 ----- 0.234 -0.420 ----- -0.115 RESID 17 (T): 1.152 0.902 -0.155 -0.570 1.916 0.329 RESID 18 (W): -0.568 0.100 0.093 -1.937 0.226 0.883 RESID 19 (E): -1.477 0.016 0.259 0.751 -0.937 0.226 RESID 20 (L): 7.142 0.154 -0.165 -0.302 -1.507 0.140 RESID 21 (S): 4.379 -0.182 0.641 1.130 -0.660 0.194 RESID 22 (V): 4.162 -0.049 -0.672 0.591 -1.395 0.490 RESID 23 (H): 3.199 0.377 0.613 -0.387 -2.419 0.249 RESID 24 (V): 2.945 0.649 0.398 -6.869 -0.513 0.328 RESID 25 (T): 1.040 -0.339 1.066 1.595 -0.821 -0.523 RESID 27 (V): -2.028 0.343 ----- -7.620 -6.540 -0.327 RESID 28 (N): 0.007 -0.225 ----- -0.874 -0.854 -0.180 RESID 29 (R): -3.228 -0.018 -0.833 0.317 1.898 -0.871 RESID 30 (D): 4.754 0.854 1.099 0.412 -0.680 0.324 RESID 31 (V): 4.721 -0.261 -0.340 0.710 -1.711 1.339 RESID 32 (T): 6.755 0.159 0.206 0.734 -1.066 0.273 RESID 33 (L): 2.170 -0.120 -1.070 -1.252 0.584 0.561 RESID 34 (R): -1.393 0.106 1.150 0.006 -0.013 -0.396 RESID 35 (V): 1.390 -0.109 -0.426 -0.069 0.803 0.832 RESID 36 (T): -4.619 2.082 -0.301 0.432 0.397 -1.678 RESID 37 (G): -1.318 ----- -1.145 0.200 ----- 0.224 RESID 38 (E): -3.416 0.059 -0.148 -0.460 1.132 0.228 RESID 39 (V): -0.994 -0.129 -0.279 2.078 -1.306 -0.300 RESID 40 (H): -3.189 0.643 0.785 -2.477 0.056 -0.101 RESID 41 (I): -0.023 -0.293 0.725 -3.183 -3.601 0.085 RESID 42 (G): 1.798 ----- 0.058 -1.052 ----- 1.021 RESID 43 (G): 0.427 ----- 0.298 1.296 ----- -1.289 RESID 44 (V): -1.587 -0.599 -1.192 -0.213 -1.161 -0.898 RESID 45 (M): -1.538 -0.971 -1.477 0.155 0.330 0.087 RESID 46 (L): -2.794 -0.055 0.012 0.655 0.807 -0.106 RESID 47 (K): -0.870 -0.217 -0.661 -1.393 0.226 -0.859 RESID 48 (L): -0.999 -0.752 -0.569 -0.142 -0.363 0.286 RESID 49 (V): -4.840 -0.692 0.186 -0.379 -0.346 -1.358 RESID 50 (E): 0.157 -0.095 -0.200 -0.590 0.086 -1.287 RESID 51 (K): -1.752 0.094 -1.502 -1.954 -0.038 0.009 RESID 52 (L): 0.555 0.010 -0.460 -0.093 0.667 -0.724 RESID 55 (K): ----- ----- -0.476 ----- ----- ----- RESID 56 (K): 0.881 -0.334 -3.243 -1.806 0.855 -1.193 RESID 57 (D): -3.377 -0.430 -0.283 -1.254 -2.333 -0.759 RESID 58 (W): 7.032 -0.098 1.254 -6.032 1.001 0.795 RESID 59 (S): 2.836 0.154 -0.477 2.098 0.875 0.487 RESID 60 (D): 0.539 ----- -0.502 ----- 1.474 0.904 RESID 61 (H): 5.491 0.050 0.497 2.249 8.147 0.297 RESID 62 (A): 3.155 ----- 0.408 ----- -0.296 -0.424 RESID 63 (L): -0.911 0.689 -1.991 0.789 2.269 0.370 RESID 64 (W): -2.239 ----- -1.437 ----- 1.536 1.099 RESID 65 (W): 0.312 0.267 -1.439 -2.516 0.724 -0.031 RESID 66 (E): 2.611 -0.262 1.027 0.676 0.068 0.113 RESID 67 (K): -2.833 -0.060 -0.435 0.249 0.585 -0.081 RESID 68 (K): 5.182 -0.108 -0.864 -1.260 -0.181 0.710 RESID 69 (R): 6.393 0.307 -0.319 0.661 1.083 -0.036 RESID 70 (T): -1.491 1.582 -0.224 2.792 1.917 -0.433 RESID 71 (W): 7.923 -0.821 1.489 0.703 -2.562 0.549 RESID 72 (L): 2.758 -0.363 -0.887 -1.778 -3.022 0.756 RESID 73 (L): -4.666 -0.104 1.062 -0.771 -0.523 -1.216 RESID 74 (K): 0.789 0.050 -0.120 -2.042 -4.583 0.024 RESID 75 (T): 1.487 -0.576 -0.421 0.712 -0.804 -0.728 RESID 76 (H): -1.770 ----- 2.166 ----- 0.570 0.590 RESID 77 (W): 5.133 ----- 0.306 ----- 1.707 0.099 RESID 78 (T): -6.157 0.679 -0.549 -4.407 0.793 -0.865 RESID 79 (L): 0.960 -0.209 1.193 -0.106 -0.896 -0.524 RESID 80 (D): -0.820 0.055 1.184 0.521 -0.204 0.129 RESID 81 (K): 4.572 -0.200 0.356 -0.092 -0.342 0.117 RESID 82 (Y): -1.285 -0.041 0.155 1.337 1.560 -0.108 RESID 83 (G): 1.903 ----- 0.134 0.693 ----- 0.547 RESID 84 (I): 2.517 -0.776 -1.650 0.247 -1.376 -0.100 RESID 85 (Q): 2.122 -0.176 -1.212 -1.147 0.263 -0.413 RESID 86 (A): -2.705 -0.400 -0.136 0.864 -0.286 -1.212 RESID 87 (D): -4.003 -0.116 1.051 0.232 -1.226 0.161 RESID 88 (A): 1.378 -0.269 0.172 1.697 0.208 0.837 RESID 89 (K): -5.242 -0.008 -0.044 -0.361 -0.024 -0.126 RESID 90 (L): -2.147 0.795 -0.364 -1.808 1.793 -0.168 RESID 91 (Q): 4.193 0.796 -0.273 -0.061 -0.483 1.155 RESID 92 (F): 5.079 0.273 0.609 -2.238 -2.517 -0.445 RESID 93 (T): 6.102 0.029 8.217 -0.052 2.745 0.180 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 87 Average Difference: -0.688 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 88 Average Difference: -0.017 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 87 Average Difference: 0.044 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 1.916 ppm Count: 83 Average Difference: 0.524 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 1.777 ppm Count: 81 Average Difference: 0.051 +/- 1.787 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 87 Average Difference: 0.011 +/- 0.638 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.299 1.037 RESID 2 (A): HA 4.210 4.210 4.461 -0.251 RESID 2 (A): C 177.598 177.598 175.860 1.738 RESID 2 (A): CA 52.440 52.440 51.626 0.814 RESID 2 (A): CB 19.030 19.030 18.978 0.052 RESID 2 (A): H 8.018 8.018 8.257 -0.239 RESID 3 (L): N 121.125 121.125 122.365 -1.240 RESID 3 (L): HA 4.210 4.210 4.084 0.126 RESID 3 (L): C 177.094 177.094 177.785 -0.691 RESID 3 (L): CA 55.320 55.320 55.747 -0.427 RESID 3 (L): CB 42.170 42.170 42.517 -0.346 RESID 3 (L): H 8.057 8.057 8.327 -0.270 RESID 4 (D): N 119.766 119.766 116.405 3.361 RESID 4 (D): HA 4.475 4.475 4.353 0.122 RESID 4 (D): C 176.509 176.509 175.819 0.690 RESID 4 (D): CA 54.550 54.550 55.466 -0.916 RESID 4 (D): CB 40.950 40.950 40.561 0.389 RESID 4 (D): H 8.145 8.145 8.560 -0.415 RESID 5 (G): N 108.440 108.440 103.499 4.941 RESID 5 (G): C 173.692 173.692 174.899 -1.207 RESID 5 (G): CA 45.310 45.310 44.217 1.093 RESID 5 (G): H 8.110 8.110 7.876 0.234 RESID 6 (I): N 119.766 119.766 120.071 -0.305 RESID 6 (I): HA 4.100 4.100 3.680 0.420 RESID 6 (I): C 175.525 175.525 176.584 -1.059 RESID 6 (I): CA 60.710 60.710 63.738 -3.028 RESID 6 (I): CB 38.430 38.430 38.200 0.230 RESID 6 (I): H 7.790 7.790 7.894 -0.104 RESID 7 (R): N 125.657 125.657 118.845 6.812 RESID 7 (R): HA 4.210 4.210 4.360 -0.150 RESID 7 (R): C 175.810 175.810 175.105 0.705 RESID 7 (R): CA 55.640 55.640 56.600 -0.960 RESID 7 (R): CB 30.990 30.990 31.442 -0.452 RESID 7 (R): H 8.410 8.410 8.088 0.322 RESID 8 (M): N 123.598 123.598 115.785 7.813 RESID 8 (M): HA 4.210 4.210 5.157 -0.947 RESID 8 (M): C 174.950 174.950 174.097 0.853 RESID 8 (M): CA 55.330 55.330 53.468 1.862 RESID 8 (M): CB 31.730 31.730 33.767 -2.037 RESID 8 (M): H 8.495 8.495 7.732 0.763 RESID 9 (P): HA 4.290 4.290 4.327 -0.037 RESID 9 (P): C 176.228 176.228 175.936 0.292 RESID 9 (P): CA 63.370 63.370 64.278 -0.908 RESID 9 (P): CB 31.820 31.820 30.776 1.044 RESID 10 (D): N 117.952 117.952 117.715 0.237 RESID 10 (D): HA 4.420 4.420 4.579 -0.159 RESID 10 (D): C 176.714 176.714 176.782 -0.068 RESID 10 (D): CA 54.130 54.130 54.441 -0.311 RESID 10 (D): CB 40.430 40.430 40.310 0.120 RESID 10 (D): H 8.076 8.076 8.355 -0.279 RESID 11 (G): N 108.663 108.663 104.973 3.690 RESID 11 (G): C 173.819 173.819 174.978 -1.159 RESID 11 (G): CA 45.300 45.300 45.297 0.003 RESID 11 (G): H 8.255 8.255 7.657 0.598 RESID 12 (C): N 118.179 118.179 121.194 -3.015 RESID 12 (C): HA 4.550 4.550 4.403 0.147 RESID 12 (C): C 174.073 174.073 175.296 -1.223 RESID 12 (C): CA 58.420 58.420 60.532 -2.112 RESID 12 (C): CB 28.400 28.400 27.281 1.119 RESID 12 (C): H 7.850 7.850 8.299 -0.449 RESID 13 (Y): N 120.897 120.897 119.010 1.887 RESID 13 (Y): HA 4.550 4.550 4.444 0.106 RESID 13 (Y): C 176.748 176.748 176.287 0.461 RESID 13 (Y): CA 58.470 58.470 58.286 0.184 RESID 13 (Y): CB 39.210 39.210 38.577 0.633 RESID 13 (Y): H 8.550 8.550 7.903 0.647 RESID 14 (A): N 124.750 124.750 122.773 1.977 RESID 14 (A): HA 4.190 4.190 4.389 -0.199 RESID 14 (A): C 177.181 177.181 178.060 -0.879 RESID 14 (A): CA 53.530 53.530 52.864 0.666 RESID 14 (A): CB 18.630 18.630 19.295 -0.665 RESID 14 (A): H 8.615 8.615 8.549 0.066 RESID 15 (D): N 117.500 117.500 120.120 -2.620 RESID 15 (D): HA 4.480 4.480 4.611 -0.131 RESID 15 (D): C 176.708 176.708 177.004 -0.296 RESID 15 (D): CA 53.500 53.500 54.734 -1.234 RESID 15 (D): CB 40.730 40.730 41.298 -0.568 RESID 15 (D): H 7.960 7.960 8.656 -0.696 RESID 16 (G): N 108.891 108.891 108.878 0.013 RESID 16 (G): C 174.373 174.373 174.404 -0.031 RESID 16 (G): CA 45.370 45.370 45.597 -0.227 RESID 16 (G): H 8.344 8.344 8.182 0.162 RESID 17 (T): N 110.929 110.929 111.107 -0.178 RESID 17 (T): HA 4.640 4.640 4.386 0.254 RESID 17 (T): C 173.620 173.620 174.011 -0.391 RESID 17 (T): CA 60.540 60.540 61.068 -0.528 RESID 17 (T): CB 72.100 72.100 69.851 2.249 RESID 17 (T): H 7.850 7.850 7.525 0.325 RESID 18 (W): N 117.728 117.728 118.034 -0.306 RESID 18 (W): HA 4.945 4.945 4.903 0.042 RESID 18 (W): C 174.164 174.164 174.095 0.069 RESID 18 (W): CA 54.620 54.620 56.192 -1.572 RESID 18 (W): CB 30.650 30.650 30.026 0.624 RESID 18 (W): H 8.640 8.640 7.379 1.261 RESID 19 (E): N 117.728 117.728 118.582 -0.854 RESID 19 (E): HA 4.851 4.851 4.848 0.003 RESID 19 (E): C 174.786 174.786 174.574 0.212 RESID 19 (E): CA 55.710 55.710 54.791 0.919 RESID 19 (E): CB 31.500 31.500 32.450 -0.950 RESID 19 (E): H 8.744 8.744 8.494 0.250 RESID 20 (L): N 126.668 126.668 119.186 7.482 RESID 20 (L): HA 4.880 4.880 4.744 0.136 RESID 20 (L): C 175.123 175.123 175.310 -0.187 RESID 20 (L): CA 53.252 53.252 53.509 -0.257 RESID 20 (L): CB 45.280 45.280 46.565 -1.285 RESID 20 (L): H 8.980 8.980 8.782 0.198 RESID 21 (S): N 121.804 121.804 117.200 4.604 RESID 21 (S): HA 4.894 4.894 5.106 -0.212 RESID 21 (S): C 173.483 173.483 173.045 0.438 RESID 21 (S): CA 57.880 57.880 57.274 0.606 RESID 21 (S): CB 63.920 63.920 65.105 -1.185 RESID 21 (S): H 8.785 8.785 8.568 0.217 RESID 22 (V): N 125.881 125.881 122.111 3.770 RESID 22 (V): HA 4.370 4.370 4.441 -0.071 RESID 22 (V): C 173.953 173.953 174.707 -0.754 RESID 22 (V): CA 60.440 60.440 59.648 0.792 RESID 22 (V): CB 34.350 34.350 35.705 -1.355 RESID 22 (V): H 8.865 8.865 8.450 0.415 RESID 23 (H): N 126.560 126.560 123.392 3.168 RESID 23 (H): HA 5.220 5.220 4.822 0.398 RESID 23 (H): C 174.596 174.596 174.037 0.559 RESID 23 (H): CA 55.250 55.250 55.622 -0.372 RESID 23 (H): CB 30.550 30.550 33.022 -2.472 RESID 23 (H): H 8.810 8.810 8.549 0.261 RESID 24 (V): N 130.587 130.587 127.988 2.599 RESID 24 (V): HA 5.230 5.230 4.587 0.643 RESID 24 (V): C 177.426 177.426 176.980 0.446 RESID 24 (V): CA 55.530 55.530 62.500 -6.970 RESID 24 (V): CB 31.040 31.040 31.656 -0.616 RESID 24 (V): H 9.043 9.043 8.610 0.433 RESID 25 (T): N 122.484 122.484 121.169 1.315 RESID 25 (T): HA 3.970 3.970 4.281 -0.311 RESID 25 (T): C 177.437 177.437 176.523 0.914 RESID 25 (T): CA 66.470 66.470 65.086 1.384 RESID 25 (T): CB 68.220 68.220 69.196 -0.976 RESID 25 (T): H 8.245 8.245 8.686 -0.441 RESID 27 (V): N 114.090 114.090 116.255 -2.165 RESID 27 (V): HA 4.500 4.500 4.170 0.330 RESID 27 (V): CA 54.220 54.220 62.337 -8.117 RESID 27 (V): CB 27.060 27.060 33.525 -6.465 RESID 27 (V): H 6.977 6.977 7.353 -0.376 RESID 28 (N): N 116.829 116.829 116.040 0.789 RESID 28 (N): HA 4.299 4.299 4.448 -0.149 RESID 28 (N): CA 53.650 53.650 54.420 -0.770 RESID 28 (N): CB 37.110 37.110 37.236 -0.126 RESID 28 (N): H 7.897 7.897 7.999 -0.102 RESID 29 (R): N 114.310 114.310 117.799 -3.489 RESID 29 (R): HA 4.700 4.700 4.650 0.050 RESID 29 (R): C 173.347 173.347 173.988 -0.641 RESID 29 (R): CA 54.900 54.900 54.600 0.300 RESID 29 (R): CB 34.700 34.700 32.235 2.465 RESID 29 (R): H 6.787 6.787 7.598 -0.811 RESID 30 (D): N 124.071 124.071 117.846 6.225 RESID 30 (D): HA 5.475 5.475 4.578 0.897 RESID 30 (D): C 175.354 175.354 174.512 0.842 RESID 30 (D): CA 53.660 53.660 53.290 0.370 RESID 30 (D): CB 42.260 42.260 42.865 -0.605 RESID 30 (D): H 8.760 8.760 8.387 0.373 RESID 31 (V): N 123.300 123.300 118.262 5.038 RESID 31 (V): HA 4.270 4.270 4.496 -0.226 RESID 31 (V): C 174.203 174.203 174.367 -0.164 RESID 31 (V): CA 60.700 60.700 59.686 1.014 RESID 31 (V): CB 34.620 34.620 36.247 -1.627 RESID 31 (V): H 9.187 9.187 7.907 1.280 RESID 32 (T): N 119.766 119.766 113.581 6.185 RESID 32 (T): HA 5.095 5.095 4.897 0.198 RESID 32 (T): C 173.547 173.547 173.078 0.469 RESID 32 (T): CA 60.550 60.550 60.102 0.448 RESID 32 (T): CB 70.170 70.170 71.189 -1.019 RESID 32 (T): H 8.360 8.360 8.131 0.229 RESID 33 (L): N 124.522 124.522 122.175 2.347 RESID 33 (L): HA 4.590 4.590 4.572 0.018 RESID 33 (L): C 174.691 174.691 175.829 -1.138 RESID 33 (L): CA 52.580 52.580 53.425 -0.845 RESID 33 (L): CB 45.410 45.410 44.390 1.020 RESID 33 (L): H 8.750 8.750 8.131 0.619 RESID 34 (R): N 122.712 122.712 124.678 -1.966 RESID 34 (R): HA 4.680 4.680 4.743 -0.063 RESID 34 (R): C 175.700 175.700 174.729 0.971 RESID 34 (R): CA 55.420 55.420 54.979 0.441 RESID 34 (R): CB 29.500 29.500 29.496 0.004 RESID 34 (R): H 8.345 8.345 8.819 -0.474 RESID 35 (V): N 117.728 117.728 118.345 -0.617 RESID 35 (V): HA 4.465 4.465 4.624 -0.159 RESID 35 (V): C 173.184 173.184 173.724 -0.540 RESID 35 (V): CA 58.670 58.670 59.106 -0.436 RESID 35 (V): CB 36.050 36.050 35.241 0.809 RESID 35 (V): H 8.640 8.640 7.796 0.844 RESID 36 (T): N 104.359 104.359 109.206 -4.847 RESID 36 (T): HA 4.660 4.660 2.410 2.250 RESID 36 (T): C 174.862 174.862 175.342 -0.480 RESID 36 (T): CA 59.010 59.010 59.401 -0.391 RESID 36 (T): CB 71.570 71.570 71.234 0.336 RESID 36 (T): H 6.220 6.220 7.959 -1.739 RESID 37 (G): N 105.946 105.946 107.373 -1.427 RESID 37 (G): C 173.394 173.394 174.580 -1.186 RESID 37 (G): CA 46.830 46.830 47.194 -0.364 RESID 37 (G): H 9.160 9.160 8.633 0.527 RESID 38 (E): N 113.875 113.875 117.025 -3.150 RESID 38 (E): HA 4.290 4.290 4.233 0.057 RESID 38 (E): C 176.167 176.167 176.383 -0.216 RESID 38 (E): CA 55.500 55.500 56.047 -0.547 RESID 38 (E): CB 30.950 30.950 29.883 1.067 RESID 38 (E): H 7.500 7.500 7.173 0.327 RESID 39 (V): N 121.577 121.577 122.796 -1.219 RESID 39 (V): HA 3.820 3.820 3.891 -0.071 RESID 39 (V): C 174.651 174.651 175.154 -0.503 RESID 39 (V): CA 63.920 63.920 62.205 1.715 RESID 39 (V): CB 31.590 31.590 32.747 -1.157 RESID 39 (V): H 7.260 7.260 7.683 -0.423 RESID 40 (H): N 123.391 123.391 126.186 -2.795 RESID 40 (H): HA 5.212 5.212 4.535 0.677 RESID 40 (H): C 177.440 177.440 176.525 0.915 RESID 40 (H): CA 54.660 54.660 56.665 -2.005 RESID 40 (H): CB 30.910 30.910 30.992 -0.082 RESID 40 (H): H 8.285 8.285 8.280 0.005 RESID 41 (I): N 124.071 124.071 124.073 -0.002 RESID 41 (I): HA 3.530 3.530 3.794 -0.264 RESID 41 (I): C 178.941 178.941 178.134 0.807 RESID 41 (I): CA 62.330 62.330 65.313 -2.983 RESID 41 (I): CB 34.230 34.230 37.815 -3.585 RESID 41 (I): H 8.863 8.863 8.719 0.144 RESID 42 (G): N 106.853 106.853 105.036 1.817 RESID 42 (G): C 175.669 175.669 175.175 0.494 RESID 42 (G): CA 45.320 45.320 46.233 -0.913 RESID 42 (G): H 9.720 9.720 8.635 1.085 RESID 43 (G): N 109.571 109.571 108.581 0.990 RESID 43 (G): C 175.847 175.847 175.305 0.542 RESID 43 (G): CA 47.000 47.000 45.254 1.746 RESID 43 (G): H 6.950 6.950 8.187 -1.237 RESID 44 (V): N 123.163 123.163 124.656 -1.493 RESID 44 (V): HA 3.115 3.115 3.580 -0.465 RESID 44 (V): C 176.804 176.804 177.794 -0.990 RESID 44 (V): CA 66.660 66.660 67.077 -0.417 RESID 44 (V): CB 30.730 30.730 32.105 -1.375 RESID 44 (V): H 7.860 7.860 8.576 -0.716 RESID 45 (M): N 115.913 115.913 117.628 -1.715 RESID 45 (M): HA 3.410 3.410 4.421 -1.011 RESID 45 (M): C 176.881 176.881 177.987 -1.106 RESID 45 (M): CA 59.830 59.830 59.564 0.266 RESID 45 (M): CB 32.310 32.310 32.243 0.067 RESID 45 (M): H 7.940 7.940 7.823 0.117 RESID 46 (L): N 118.291 118.291 121.987 -3.696 RESID 46 (L): HA 3.940 3.940 3.735 0.205 RESID 46 (L): C 179.178 179.178 179.044 0.134 RESID 46 (L): CA 58.500 58.500 57.825 0.675 RESID 46 (L): CB 41.930 41.930 40.920 1.010 RESID 46 (L): H 7.550 7.550 7.556 -0.006 RESID 47 (K): N 118.142 118.142 119.500 -1.358 RESID 47 (K): HA 3.870 3.870 3.939 -0.069 RESID 47 (K): C 178.616 178.616 179.065 -0.449 RESID 47 (K): CA 57.980 57.980 59.386 -1.406 RESID 47 (K): CB 32.320 32.320 32.027 0.293 RESID 47 (K): H 7.665 7.665 8.546 -0.881 RESID 48 (L): N 119.385 119.385 120.121 -0.736 RESID 48 (L): HA 3.570 3.570 4.241 -0.671 RESID 48 (L): C 177.405 177.405 177.816 -0.411 RESID 48 (L): CA 57.790 57.790 57.712 0.078 RESID 48 (L): CB 41.590 41.590 42.053 -0.464 RESID 48 (L): H 7.975 7.975 7.484 0.491 RESID 49 (V): N 116.141 116.141 120.086 -3.945 RESID 49 (V): HA 2.990 2.990 3.513 -0.523 RESID 49 (V): C 178.564 178.564 178.644 -0.080 RESID 49 (V): CA 66.310 66.310 67.000 -0.690 RESID 49 (V): CB 31.300 31.300 31.078 0.222 RESID 49 (V): H 7.615 7.615 8.744 -1.129 RESID 50 (E): N 118.631 118.631 118.192 0.439 RESID 50 (E): HA 3.965 3.965 3.997 -0.032 RESID 50 (E): C 178.030 178.030 177.935 0.095 RESID 50 (E): CA 58.500 58.500 58.866 -0.366 RESID 50 (E): CB 29.610 29.610 29.525 0.085 RESID 50 (E): H 7.575 7.575 8.639 -1.064 RESID 51 (K): N 117.053 117.053 117.574 -0.521 RESID 51 (K): HA 4.130 4.130 4.052 0.078 RESID 51 (K): C 176.956 176.956 177.896 -0.940 RESID 51 (K): CA 56.660 56.660 58.508 -1.848 RESID 51 (K): CB 32.660 32.660 33.054 -0.394 RESID 51 (K): H 7.490 7.490 7.418 0.072 RESID 52 (L): N 119.460 119.460 120.577 -1.117 RESID 52 (L): HA 4.122 4.122 4.285 -0.163 RESID 52 (L): C 176.645 176.645 175.519 1.126 RESID 52 (L): CA 56.660 56.660 54.136 2.524 RESID 52 (L): CB 42.700 42.700 41.309 1.391 RESID 52 (L): H 7.470 7.470 7.862 -0.392 RESID 55 (K): C 175.670 175.670 175.749 -0.079 RESID 56 (K): N 122.430 122.430 119.356 3.074 RESID 56 (K): HA 4.030 4.030 4.381 -0.351 RESID 56 (K): C 172.850 172.850 175.901 -3.051 RESID 56 (K): CA 54.530 54.530 56.359 -1.829 RESID 56 (K): CB 34.440 34.440 33.756 0.684 RESID 56 (K): H 7.245 7.245 8.239 -0.994 RESID 57 (D): N 118.867 118.867 119.065 -0.198 RESID 57 (D): HA 4.530 4.530 4.875 -0.345 RESID 57 (D): C 176.710 176.710 177.520 -0.810 RESID 57 (D): CA 52.500 52.500 54.578 -2.078 RESID 57 (D): CB 40.320 40.320 41.891 -1.571 RESID 57 (D): H 7.867 7.867 8.637 -0.770 RESID 58 (W): N 128.827 128.827 122.544 6.283 RESID 58 (W): HA 4.540 4.540 4.870 -0.330 RESID 58 (W): C 178.390 178.390 176.897 1.493 RESID 58 (W): CA 52.860 52.860 58.687 -5.827 RESID 58 (W): CB 29.420 29.420 29.569 -0.149 RESID 58 (W): H 8.790 8.790 8.276 0.514 RESID 59 (S): N 117.724 117.724 113.652 4.072 RESID 59 (S): HA 4.143 4.143 4.228 -0.085 RESID 59 (S): C 174.471 174.471 175.021 -0.550 RESID 59 (S): CA 62.350 62.350 59.497 2.853 RESID 59 (S): CB 63.110 63.110 63.059 0.051 RESID 59 (S): H 8.637 8.637 8.074 0.563 RESID 60 (D): N 121.042 121.042 120.607 0.435 RESID 60 (D): C 176.206 176.206 176.595 -0.389 RESID 60 (D): CB 42.560 42.560 40.955 1.605 RESID 60 (D): H 8.895 8.895 8.471 0.424 RESID 61 (H): N 121.519 121.519 113.601 7.918 RESID 61 (H): HA 4.490 4.490 4.769 -0.279 RESID 61 (H): C 174.546 174.546 173.752 0.794 RESID 61 (H): CA 57.940 57.940 55.264 2.676 RESID 61 (H): CB 39.410 39.410 31.624 7.786 RESID 61 (H): H 7.958 7.958 7.645 0.313 RESID 62 (A): N 122.256 122.256 118.685 3.571 RESID 62 (A): C 175.294 175.294 174.870 0.424 RESID 62 (A): CB 22.470 22.470 22.331 0.139 RESID 62 (A): H 8.575 8.575 7.939 0.636 RESID 63 (L): N 118.904 118.904 119.870 -0.966 RESID 63 (L): HA 5.654 5.654 4.894 0.760 RESID 63 (L): C 174.445 174.445 176.423 -1.978 RESID 63 (L): CA 53.930 53.930 53.005 0.924 RESID 63 (L): CB 44.300 44.300 42.418 1.882 RESID 63 (L): H 9.150 9.150 8.655 0.495 RESID 64 (W): N 125.367 125.367 126.705 -1.338 RESID 64 (W): C 174.010 174.010 175.347 -1.337 RESID 64 (W): CB 32.210 32.210 30.726 1.484 RESID 64 (W): H 9.590 9.590 8.435 1.155 RESID 65 (W): N 129.982 129.982 128.916 1.066 RESID 65 (W): HA 4.980 4.980 4.731 0.249 RESID 65 (W): C 174.335 174.335 176.337 -2.002 RESID 65 (W): CA 51.440 51.440 54.102 -2.662 RESID 65 (W): CB 30.490 30.490 29.889 0.601 RESID 65 (W): H 8.277 8.277 8.944 -0.667 RESID 66 (E): N 129.112 129.112 128.227 0.885 RESID 66 (E): HA 3.300 3.300 3.904 -0.604 RESID 66 (E): C 178.595 178.595 176.656 1.939 RESID 66 (E): CA 59.920 59.920 58.473 1.447 RESID 66 (E): CB 29.060 29.060 29.070 -0.010 RESID 66 (E): H 8.969 8.969 8.427 0.542 RESID 67 (K): N 117.492 117.492 119.291 -1.799 RESID 67 (K): HA 3.702 3.702 3.902 -0.200 RESID 67 (K): C 176.361 176.361 177.515 -1.154 RESID 67 (K): CA 58.660 58.660 58.762 -0.102 RESID 67 (K): CB 32.020 32.020 31.946 0.074 RESID 67 (K): H 7.860 7.860 8.339 -0.479 RESID 68 (K): N 121.233 121.233 116.198 5.035 RESID 68 (K): HA 3.935 3.935 4.099 -0.164 RESID 68 (K): C 174.183 174.183 176.000 -1.817 RESID 68 (K): CA 53.400 53.400 55.465 -2.065 RESID 68 (K): CB 32.200 32.200 32.355 -0.155 RESID 68 (K): H 7.500 7.500 7.346 0.154 RESID 69 (R): N 121.125 121.125 116.521 4.604 RESID 69 (R): HA 2.890 2.890 4.020 -1.130 RESID 69 (R): C 173.984 173.984 176.194 -2.210 RESID 69 (R): CA 56.316 56.316 57.343 -1.026 RESID 69 (R): CB 27.090 27.090 26.922 0.168 RESID 69 (R): H 7.500 7.500 8.217 -0.717 RESID 70 (T): N 110.478 110.478 112.294 -1.816 RESID 70 (T): HA 4.650 4.650 4.445 0.205 RESID 70 (T): C 171.846 171.846 172.129 -0.283 RESID 70 (T): CA 61.630 61.630 59.789 1.841 RESID 70 (T): CB 72.210 72.210 70.791 1.419 RESID 70 (T): H 6.280 6.280 7.432 -1.152 RESID 71 (W): N 127.244 127.244 119.108 8.136 RESID 71 (W): HA 4.750 4.750 5.522 -0.772 RESID 71 (W): C 177.303 177.303 175.786 1.517 RESID 71 (W): CA 56.240 56.240 55.028 1.212 RESID 71 (W): CB 30.500 30.500 32.060 -1.560 RESID 71 (W): H 8.795 8.795 8.258 0.537 RESID 72 (L): N 125.202 125.202 122.610 2.592 RESID 72 (L): HA 4.500 4.500 4.781 -0.281 RESID 72 (L): C 175.667 175.667 176.406 -0.739 RESID 72 (L): CA 52.510 52.510 54.310 -1.800 RESID 72 (L): CB 38.240 38.240 41.869 -3.629 RESID 72 (L): H 9.175 9.175 8.262 0.913 RESID 73 (L): N 119.170 119.170 124.348 -5.178 RESID 73 (L): HA 4.380 4.380 4.491 -0.111 RESID 73 (L): C 178.139 178.139 176.587 1.552 RESID 73 (L): CA 54.700 54.700 55.005 -0.305 RESID 73 (L): CB 42.170 42.170 42.344 -0.174 RESID 73 (L): H 7.280 7.280 8.642 -1.362 RESID 74 (K): N 119.766 119.766 118.518 1.248 RESID 74 (K): HA 4.435 4.435 4.292 0.143 RESID 74 (K): C 176.601 176.601 177.415 -0.814 RESID 74 (K): CA 54.660 54.660 56.701 -2.041 RESID 74 (K): CB 28.540 28.540 33.206 -4.667 RESID 74 (K): H 7.865 7.865 7.892 -0.027 RESID 75 (T): N 115.636 115.636 114.590 1.046 RESID 75 (T): HA 3.800 3.800 4.408 -0.608 RESID 75 (T): C 174.806 174.806 175.682 -0.876 RESID 75 (T): CA 64.650 64.650 64.597 0.053 RESID 75 (T): CB 68.260 68.260 68.743 -0.483 RESID 75 (T): H 7.910 7.910 8.738 -0.828 RESID 76 (H): N 116.767 116.767 119.733 -2.966 RESID 76 (H): C 176.370 176.370 174.898 1.472 RESID 76 (H): CB 30.210 30.210 29.631 0.579 RESID 76 (H): H 8.965 8.965 8.602 0.363 RESID 77 (W): N 123.905 123.905 118.132 5.773 RESID 77 (W): C 175.584 175.584 175.283 0.301 RESID 77 (W): CB 30.390 30.390 28.284 2.106 RESID 77 (W): H 7.635 7.635 7.603 0.032 RESID 78 (T): N 108.440 108.440 113.870 -5.430 RESID 78 (T): HA 4.900 4.900 4.162 0.738 RESID 78 (T): C 175.691 175.691 176.214 -0.523 RESID 78 (T): CA 59.500 59.500 63.461 -3.961 RESID 78 (T): CB 70.600 70.600 69.718 0.882 RESID 78 (T): H 7.030 7.030 7.591 -0.561 RESID 79 (L): N 119.766 119.766 120.647 -0.881 RESID 79 (L): HA 4.040 4.040 4.008 0.032 RESID 79 (L): C 179.734 179.734 179.090 0.644 RESID 79 (L): CA 58.750 58.750 59.263 -0.513 RESID 79 (L): CB 40.450 40.450 40.656 -0.206 RESID 79 (L): H 8.045 8.045 8.692 -0.647 RESID 80 (D): N 118.407 118.407 119.983 -1.576 RESID 80 (D): HA 4.440 4.440 4.361 0.079 RESID 80 (D): C 179.152 179.152 178.639 0.513 RESID 80 (D): CA 57.320 57.320 56.980 0.340 RESID 80 (D): CB 40.320 40.320 40.294 0.027 RESID 80 (D): H 8.935 8.935 8.785 0.150 RESID 81 (K): N 123.300 123.300 119.835 3.465 RESID 81 (K): HA 3.700 3.700 3.840 -0.140 RESID 81 (K): C 178.721 178.721 178.020 0.701 RESID 81 (K): CA 59.020 59.020 58.849 0.171 RESID 81 (K): CB 31.640 31.640 31.796 -0.156 RESID 81 (K): H 8.055 8.055 8.299 -0.244 RESID 82 (Y): N 115.690 115.690 116.918 -1.228 RESID 82 (Y): HA 4.580 4.580 4.683 -0.103 RESID 82 (Y): C 176.164 176.164 175.981 0.183 RESID 82 (Y): CA 61.750 61.750 59.465 2.285 RESID 82 (Y): CB 40.750 40.750 39.465 1.285 RESID 82 (Y): H 7.730 7.730 7.720 0.010 RESID 83 (G): N 108.212 108.212 106.577 1.635 RESID 83 (G): C 174.555 174.555 174.505 0.050 RESID 83 (G): CA 45.510 45.510 44.864 0.646 RESID 83 (G): H 8.030 8.030 8.022 0.008 RESID 84 (I): N 122.960 122.960 120.676 2.284 RESID 84 (I): HA 3.370 3.370 4.207 -0.837 RESID 84 (I): C 173.611 173.611 174.976 -1.365 RESID 84 (I): CA 61.700 61.700 61.323 0.377 RESID 84 (I): CB 37.610 37.610 39.170 -1.560 RESID 84 (I): H 7.850 7.850 7.880 -0.030 RESID 85 (Q): N 125.429 125.429 124.414 1.015 RESID 85 (Q): HA 3.880 3.880 3.775 0.105 RESID 85 (Q): C 174.756 174.756 175.085 -0.329 RESID 85 (Q): CA 53.720 53.720 54.728 -1.008 RESID 85 (Q): CB 31.150 31.150 30.880 0.270 RESID 85 (Q): H 7.700 7.700 8.125 -0.425 RESID 86 (A): N 118.217 118.217 121.060 -2.843 RESID 86 (A): HA 3.800 3.800 4.281 -0.481 RESID 86 (A): C 177.201 177.201 177.345 -0.144 RESID 86 (A): CA 54.080 54.080 53.525 0.555 RESID 86 (A): CB 18.410 18.410 18.651 -0.241 RESID 86 (A): H 6.886 6.886 8.074 -1.188 RESID 87 (D): N 113.647 113.647 116.433 -2.786 RESID 87 (D): HA 4.420 4.420 4.520 -0.100 RESID 87 (D): C 176.218 176.218 175.143 1.075 RESID 87 (D): CA 54.060 54.060 53.700 0.360 RESID 87 (D): CB 39.600 39.600 40.984 -1.384 RESID 87 (D): H 8.223 8.223 8.052 0.171 RESID 88 (A): N 124.145 124.145 122.572 1.573 RESID 88 (A): HA 4.306 4.306 4.568 -0.262 RESID 88 (A): C 176.630 176.630 176.339 0.291 RESID 88 (A): CA 53.320 53.320 51.556 1.764 RESID 88 (A): CB 20.020 20.020 19.563 0.457 RESID 88 (A): H 7.941 7.941 7.026 0.915 RESID 89 (K): N 120.897 120.897 126.213 -5.316 RESID 89 (K): HA 4.826 4.826 4.695 0.131 RESID 89 (K): C 176.161 176.161 176.167 -0.006 RESID 89 (K): CA 54.736 54.736 55.199 -0.463 RESID 89 (K): CB 32.390 32.390 32.435 -0.045 RESID 89 (K): H 8.500 8.500 8.568 -0.068 RESID 90 (L): N 122.960 122.960 124.331 -1.371 RESID 90 (L): HA 5.075 5.075 4.417 0.658 RESID 90 (L): C 176.394 176.394 177.185 -0.791 RESID 90 (L): CA 53.060 53.060 54.626 -1.566 RESID 90 (L): CB 44.850 44.850 43.072 1.778 RESID 90 (L): H 8.566 8.566 8.865 -0.299 RESID 91 (Q): N 119.538 119.538 115.922 3.616 RESID 91 (Q): HA 5.710 5.710 4.877 0.833 RESID 91 (Q): C 174.144 174.144 174.535 -0.391 RESID 91 (Q): CA 54.360 54.360 54.619 -0.259 RESID 91 (Q): CB 32.290 32.290 32.940 -0.650 RESID 91 (Q): H 9.060 9.060 8.087 0.973 RESID 92 (F): N 125.674 125.674 120.403 5.271 RESID 92 (F): HA 5.700 5.700 5.259 0.441 RESID 92 (F): C 174.537 174.537 174.090 0.447 RESID 92 (F): CA 54.190 54.190 56.588 -2.398 RESID 92 (F): CB 41.080 41.080 43.830 -2.750 RESID 92 (F): H 9.290 9.290 9.715 -0.425 RESID 93 (T): N 124.543 124.543 119.789 4.754 RESID 93 (T): HA 5.100 5.100 5.054 0.046 RESID 93 (T): C 180.164 180.164 172.521 7.643 RESID 93 (T): CA 58.830 58.830 59.516 -0.686 RESID 93 (T): CB 73.610 73.610 70.513 3.096 RESID 93 (T): H 8.945 8.945 8.823 0.122 N HA C CA CB H RESID 3 (L): -1.240 0.126 -0.691 -0.427 -0.346 -0.270 RESID 4 (D): 3.361 0.122 0.690 -0.916 0.389 -0.415 RESID 5 (G): 4.941 ----- -1.207 1.093 ----- 0.234 RESID 6 (I): -0.305 0.420 -1.059 -3.028 0.230 -0.104 RESID 7 (R): 6.812 -0.150 0.705 -0.960 -0.452 0.322 RESID 8 (M): 7.813 -0.947 0.853 1.862 -2.037 0.763 RESID 9 (P): ----- -0.037 0.292 -0.908 1.044 ----- RESID 10 (D): 0.237 -0.159 -0.068 -0.311 0.120 -0.279 RESID 11 (G): 3.690 ----- -1.159 0.003 ----- 0.598 RESID 12 (C): -3.015 0.147 -1.223 -2.112 1.119 -0.449 RESID 13 (Y): 1.887 0.106 0.461 0.184 0.633 0.647 RESID 14 (A): 1.977 -0.199 -0.879 0.666 -0.665 0.066 RESID 15 (D): -2.620 -0.131 -0.296 -1.234 -0.568 -0.696 RESID 16 (G): 0.013 ----- -0.031 -0.227 ----- 0.162 RESID 17 (T): -0.178 0.254 -0.391 -0.528 2.249 0.325 RESID 18 (W): -0.306 0.042 0.069 -1.572 0.624 1.261 RESID 19 (E): -0.854 0.003 0.212 0.919 -0.950 0.250 RESID 20 (L): 7.482 0.136 -0.187 -0.257 -1.285 0.198 RESID 21 (S): 4.604 -0.212 0.438 0.606 -1.185 0.217 RESID 22 (V): 3.770 -0.071 -0.754 0.792 -1.355 0.415 RESID 23 (H): 3.168 0.398 0.559 -0.372 -2.472 0.261 RESID 24 (V): 2.599 0.643 0.446 -6.970 -0.616 0.433 RESID 25 (T): 1.315 -0.311 0.914 1.384 -0.976 -0.441 RESID 27 (V): -2.165 0.330 ----- -8.117 -6.465 -0.376 RESID 28 (N): 0.789 -0.149 ----- -0.770 -0.126 -0.102 RESID 29 (R): -3.489 0.050 -0.641 0.300 2.465 -0.811 RESID 30 (D): 6.225 0.897 0.842 0.370 -0.605 0.373 RESID 31 (V): 5.038 -0.226 -0.164 1.014 -1.627 1.280 RESID 32 (T): 6.185 0.198 0.469 0.448 -1.019 0.229 RESID 33 (L): 2.347 0.018 -1.138 -0.845 1.020 0.619 RESID 34 (R): -1.966 -0.063 0.971 0.441 0.004 -0.474 RESID 35 (V): -0.617 -0.159 -0.540 -0.436 0.809 0.844 RESID 36 (T): -4.847 2.250 -0.480 -0.391 0.336 -1.739 RESID 37 (G): -1.427 ----- -1.186 -0.364 ----- 0.527 RESID 38 (E): -3.150 0.057 -0.216 -0.547 1.067 0.327 RESID 39 (V): -1.219 -0.071 -0.503 1.715 -1.157 -0.423 RESID 40 (H): -2.795 0.677 0.915 -2.005 -0.082 0.005 RESID 41 (I): -0.002 -0.264 0.807 -2.983 -3.585 0.144 RESID 42 (G): 1.817 ----- 0.494 -0.913 ----- 1.085 RESID 43 (G): 0.990 ----- 0.542 1.746 ----- -1.237 RESID 44 (V): -1.493 -0.465 -0.990 -0.417 -1.375 -0.716 RESID 45 (M): -1.715 -1.011 -1.106 0.266 0.067 0.117 RESID 46 (L): -3.696 0.205 0.134 0.675 1.010 -0.006 RESID 47 (K): -1.358 -0.069 -0.449 -1.406 0.293 -0.881 RESID 48 (L): -0.736 -0.671 -0.411 0.078 -0.464 0.491 RESID 49 (V): -3.945 -0.523 -0.080 -0.690 0.222 -1.129 RESID 50 (E): 0.439 -0.032 0.095 -0.366 0.085 -1.064 RESID 51 (K): -0.521 0.078 -0.940 -1.848 -0.394 0.072 RESID 52 (L): -1.117 -0.163 1.126 2.524 1.391 -0.392 RESID 55 (K): ----- ----- -0.079 ----- ----- ----- RESID 56 (K): 3.074 -0.351 -3.051 -1.829 0.684 -0.994 RESID 57 (D): -0.198 -0.345 -0.810 -2.078 -1.571 -0.770 RESID 58 (W): 6.283 -0.330 1.493 -5.827 -0.149 0.514 RESID 59 (S): 4.072 -0.085 -0.550 2.853 0.051 0.563 RESID 60 (D): 0.435 ----- -0.389 ----- 1.605 0.424 RESID 61 (H): 7.918 -0.279 0.794 2.676 7.786 0.313 RESID 62 (A): 3.571 ----- 0.424 ----- 0.139 0.636 RESID 63 (L): -0.966 0.760 -1.978 0.924 1.882 0.495 RESID 64 (W): -1.338 ----- -1.337 ----- 1.484 1.155 RESID 65 (W): 1.066 0.249 -2.002 -2.662 0.601 -0.667 RESID 66 (E): 0.885 -0.604 1.939 1.447 -0.010 0.542 RESID 67 (K): -1.799 -0.200 -1.154 -0.102 0.074 -0.479 RESID 68 (K): 5.035 -0.164 -1.817 -2.065 -0.155 0.154 RESID 69 (R): 4.604 -1.130 -2.210 -1.026 0.168 -0.717 RESID 70 (T): -1.816 0.205 -0.283 1.841 1.419 -1.152 RESID 71 (W): 8.136 -0.772 1.517 1.212 -1.560 0.537 RESID 72 (L): 2.592 -0.281 -0.739 -1.800 -3.629 0.913 RESID 73 (L): -5.178 -0.111 1.552 -0.305 -0.174 -1.362 RESID 74 (K): 1.248 0.143 -0.814 -2.041 -4.667 -0.027 RESID 75 (T): 1.046 -0.608 -0.876 0.053 -0.483 -0.828 RESID 76 (H): -2.966 ----- 1.472 ----- 0.579 0.363 RESID 77 (W): 5.773 ----- 0.301 ----- 2.106 0.032 RESID 78 (T): -5.430 0.738 -0.523 -3.961 0.882 -0.561 RESID 79 (L): -0.881 0.032 0.644 -0.513 -0.206 -0.647 RESID 80 (D): -1.576 0.079 0.513 0.340 0.027 0.150 RESID 81 (K): 3.465 -0.140 0.701 0.171 -0.156 -0.244 RESID 82 (Y): -1.228 -0.103 0.183 2.285 1.285 0.010 RESID 83 (G): 1.635 ----- 0.050 0.646 ----- 0.008 RESID 84 (I): 2.284 -0.837 -1.365 0.377 -1.560 -0.030 RESID 85 (Q): 1.015 0.105 -0.329 -1.008 0.270 -0.425 RESID 86 (A): -2.843 -0.481 -0.144 0.555 -0.241 -1.188 RESID 87 (D): -2.786 -0.100 1.075 0.360 -1.384 0.171 RESID 88 (A): 1.573 -0.262 0.291 1.764 0.457 0.915 RESID 89 (K): -5.316 0.131 -0.006 -0.463 -0.045 -0.068 RESID 90 (L): -1.371 0.658 -0.791 -1.566 1.778 -0.299 RESID 91 (Q): 3.616 0.833 -0.391 -0.259 -0.650 0.973 RESID 92 (F): 5.271 0.441 0.447 -2.398 -2.750 -0.425 RESID 93 (T): 4.754 0.046 7.643 -0.686 3.096 0.122 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 87 Average Difference: -0.890 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 88 Average Difference: 0.014 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 87 Average Difference: 0.042 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.906 ppm Count: 83 Average Difference: 0.447 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 81 Average Difference: 0.094 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 87 Average Difference: 0.022 +/- 0.638 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.417 1.919 RESID 2 (A): HA 4.210 4.210 4.685 -0.475 RESID 2 (A): C 177.598 177.598 175.691 1.907 RESID 2 (A): CA 52.440 52.440 51.646 0.794 RESID 2 (A): CB 19.030 19.030 19.157 -0.127 RESID 2 (A): H 8.018 8.018 8.560 -0.542 RESID 3 (L): N 121.125 121.125 119.283 1.842 RESID 3 (L): HA 4.210 4.210 4.496 -0.286 RESID 3 (L): C 177.094 177.094 176.983 0.111 RESID 3 (L): CA 55.320 55.320 55.823 -0.503 RESID 3 (L): CB 42.170 42.170 41.978 0.192 RESID 3 (L): H 8.057 8.057 8.356 -0.299 RESID 4 (D): N 119.766 119.766 119.133 0.633 RESID 4 (D): HA 4.475 4.475 4.641 -0.166 RESID 4 (D): C 176.509 176.509 178.059 -1.550 RESID 4 (D): CA 54.550 54.550 54.257 0.293 RESID 4 (D): CB 40.950 40.950 40.710 0.240 RESID 4 (D): H 8.145 8.145 8.133 0.012 RESID 5 (G): N 108.440 108.440 110.466 -2.026 RESID 5 (G): C 173.692 173.692 176.067 -2.375 RESID 5 (G): CA 45.310 45.310 46.793 -1.483 RESID 5 (G): H 8.110 8.110 8.729 -0.619 RESID 6 (I): N 119.766 119.766 120.501 -0.735 RESID 6 (I): HA 4.100 4.100 3.716 0.384 RESID 6 (I): C 175.525 175.525 177.704 -2.179 RESID 6 (I): CA 60.710 60.710 63.234 -2.524 RESID 6 (I): CB 38.430 38.430 37.372 1.058 RESID 6 (I): H 7.790 7.790 7.864 -0.074 RESID 7 (R): N 125.657 125.657 119.845 5.812 RESID 7 (R): HA 4.210 4.210 4.176 0.034 RESID 7 (R): C 175.810 175.810 176.283 -0.473 RESID 7 (R): CA 55.640 55.640 57.937 -2.297 RESID 7 (R): CB 30.990 30.990 30.932 0.058 RESID 7 (R): H 8.410 8.410 8.043 0.367 RESID 8 (M): N 123.598 123.598 114.820 8.778 RESID 8 (M): HA 4.210 4.210 4.968 -0.758 RESID 8 (M): C 174.950 174.950 174.395 0.555 RESID 8 (M): CA 55.330 55.330 53.146 2.184 RESID 8 (M): CB 31.730 31.730 31.971 -0.241 RESID 8 (M): H 8.495 8.495 7.686 0.809 RESID 9 (P): HA 4.290 4.290 4.307 -0.017 RESID 9 (P): C 176.228 176.228 176.479 -0.251 RESID 9 (P): CA 63.370 63.370 64.554 -1.184 RESID 9 (P): CB 31.820 31.820 31.011 0.809 RESID 10 (D): N 117.952 117.952 116.787 1.165 RESID 10 (D): HA 4.420 4.420 4.716 -0.296 RESID 10 (D): C 176.714 176.714 176.658 0.056 RESID 10 (D): CA 54.130 54.130 54.656 -0.526 RESID 10 (D): CB 40.430 40.430 40.536 -0.106 RESID 10 (D): H 8.076 8.076 8.027 0.049 RESID 11 (G): N 108.663 108.663 105.861 2.802 RESID 11 (G): C 173.819 173.819 174.114 -0.295 RESID 11 (G): CA 45.300 45.300 45.155 0.145 RESID 11 (G): H 8.255 8.255 7.690 0.565 RESID 12 (C): N 118.179 118.179 119.008 -0.829 RESID 12 (C): HA 4.550 4.550 4.175 0.375 RESID 12 (C): C 174.073 174.073 174.279 -0.206 RESID 12 (C): CA 58.420 58.420 61.505 -3.085 RESID 12 (C): CB 28.400 28.400 28.650 -0.250 RESID 12 (C): H 7.850 7.850 8.103 -0.253 RESID 13 (Y): N 120.897 120.897 120.418 0.479 RESID 13 (Y): HA 4.550 4.550 4.435 0.115 RESID 13 (Y): C 176.748 176.748 174.718 2.030 RESID 13 (Y): CA 58.470 58.470 59.680 -1.210 RESID 13 (Y): CB 39.210 39.210 39.097 0.113 RESID 13 (Y): H 8.550 8.550 8.146 0.404 RESID 14 (A): N 124.750 124.750 126.614 -1.864 RESID 14 (A): HA 4.190 4.190 4.395 -0.205 RESID 14 (A): C 177.181 177.181 175.924 1.257 RESID 14 (A): CA 53.530 53.530 52.468 1.062 RESID 14 (A): CB 18.630 18.630 20.242 -1.612 RESID 14 (A): H 8.615 8.615 8.391 0.224 RESID 15 (D): N 117.500 117.500 122.644 -5.144 RESID 15 (D): HA 4.480 4.480 4.242 0.238 RESID 15 (D): C 176.708 176.708 177.423 -0.715 RESID 15 (D): CA 53.500 53.500 55.011 -1.511 RESID 15 (D): CB 40.730 40.730 40.389 0.341 RESID 15 (D): H 7.960 7.960 8.269 -0.309 RESID 16 (G): N 108.891 108.891 107.215 1.676 RESID 16 (G): C 174.373 174.373 173.709 0.664 RESID 16 (G): CA 45.370 45.370 45.822 -0.452 RESID 16 (G): H 8.344 8.344 8.503 -0.159 RESID 17 (T): N 110.929 110.929 110.575 0.354 RESID 17 (T): HA 4.640 4.640 4.599 0.041 RESID 17 (T): C 173.620 173.620 173.230 0.390 RESID 17 (T): CA 60.540 60.540 60.413 0.127 RESID 17 (T): CB 72.100 72.100 70.601 1.499 RESID 17 (T): H 7.850 7.850 7.318 0.532 RESID 18 (W): N 117.728 117.728 116.593 1.135 RESID 18 (W): HA 4.945 4.945 4.993 -0.048 RESID 18 (W): C 174.164 174.164 173.849 0.315 RESID 18 (W): CA 54.620 54.620 56.321 -1.701 RESID 18 (W): CB 30.650 30.650 29.987 0.663 RESID 18 (W): H 8.640 8.640 7.414 1.226 RESID 19 (E): N 117.728 117.728 118.446 -0.718 RESID 19 (E): HA 4.851 4.851 4.830 0.021 RESID 19 (E): C 174.786 174.786 174.540 0.246 RESID 19 (E): CA 55.710 55.710 54.773 0.938 RESID 19 (E): CB 31.500 31.500 32.479 -0.979 RESID 19 (E): H 8.744 8.744 8.500 0.244 RESID 20 (L): N 126.668 126.668 119.521 7.147 RESID 20 (L): HA 4.880 4.880 4.734 0.146 RESID 20 (L): C 175.123 175.123 175.346 -0.223 RESID 20 (L): CA 53.252 53.252 53.463 -0.211 RESID 20 (L): CB 45.280 45.280 46.781 -1.501 RESID 20 (L): H 8.980 8.980 8.800 0.180 RESID 21 (S): N 121.804 121.804 117.113 4.691 RESID 21 (S): HA 4.894 4.894 4.829 0.065 RESID 21 (S): C 173.483 173.483 172.887 0.596 RESID 21 (S): CA 57.880 57.880 56.776 1.104 RESID 21 (S): CB 63.920 63.920 64.320 -0.400 RESID 21 (S): H 8.785 8.785 8.392 0.393 RESID 22 (V): N 125.881 125.881 121.997 3.884 RESID 22 (V): HA 4.370 4.370 4.388 -0.018 RESID 22 (V): C 173.953 173.953 174.488 -0.535 RESID 22 (V): CA 60.440 60.440 60.277 0.163 RESID 22 (V): CB 34.350 34.350 35.114 -0.764 RESID 22 (V): H 8.865 8.865 8.401 0.464 RESID 23 (H): N 126.560 126.560 123.872 2.688 RESID 23 (H): HA 5.220 5.220 4.848 0.372 RESID 23 (H): C 174.596 174.596 174.196 0.400 RESID 23 (H): CA 55.250 55.250 55.443 -0.193 RESID 23 (H): CB 30.550 30.550 32.818 -2.268 RESID 23 (H): H 8.810 8.810 8.571 0.239 RESID 24 (V): N 130.587 130.587 127.886 2.701 RESID 24 (V): HA 5.230 5.230 4.592 0.638 RESID 24 (V): C 177.426 177.426 176.783 0.643 RESID 24 (V): CA 55.530 55.530 62.879 -7.349 RESID 24 (V): CB 31.040 31.040 31.129 -0.089 RESID 24 (V): H 9.043 9.043 8.678 0.365 RESID 25 (T): N 122.484 122.484 122.884 -0.400 RESID 25 (T): HA 3.970 3.970 4.395 -0.425 RESID 25 (T): C 177.437 177.437 176.193 1.244 RESID 25 (T): CA 66.470 66.470 64.681 1.789 RESID 25 (T): CB 68.220 68.220 69.111 -0.891 RESID 25 (T): H 8.245 8.245 8.964 -0.719 RESID 27 (V): N 114.090 114.090 115.118 -1.028 RESID 27 (V): HA 4.500 4.500 4.100 0.400 RESID 27 (V): CA 54.220 54.220 62.439 -8.219 RESID 27 (V): CB 27.060 27.060 34.251 -7.191 RESID 27 (V): H 6.977 6.977 7.318 -0.341 RESID 28 (N): N 116.829 116.829 116.261 0.568 RESID 28 (N): HA 4.299 4.299 4.504 -0.205 RESID 28 (N): CA 53.650 53.650 54.272 -0.622 RESID 28 (N): CB 37.110 37.110 37.779 -0.669 RESID 28 (N): H 7.897 7.897 8.140 -0.243 RESID 29 (R): N 114.310 114.310 117.221 -2.911 RESID 29 (R): HA 4.700 4.700 4.659 0.041 RESID 29 (R): C 173.347 173.347 173.999 -0.652 RESID 29 (R): CA 54.900 54.900 54.608 0.292 RESID 29 (R): CB 34.700 34.700 32.401 2.300 RESID 29 (R): H 6.787 6.787 7.646 -0.859 RESID 30 (D): N 124.071 124.071 118.029 6.042 RESID 30 (D): HA 5.475 5.475 4.609 0.866 RESID 30 (D): C 175.354 175.354 174.587 0.767 RESID 30 (D): CA 53.660 53.660 53.285 0.375 RESID 30 (D): CB 42.260 42.260 42.819 -0.559 RESID 30 (D): H 8.760 8.760 8.417 0.343 RESID 31 (V): N 123.300 123.300 118.461 4.839 RESID 31 (V): HA 4.270 4.270 4.551 -0.281 RESID 31 (V): C 174.203 174.203 174.555 -0.352 RESID 31 (V): CA 60.700 60.700 60.049 0.651 RESID 31 (V): CB 34.620 34.620 36.178 -1.558 RESID 31 (V): H 9.187 9.187 8.006 1.181 RESID 32 (T): N 119.766 119.766 112.736 7.030 RESID 32 (T): HA 5.095 5.095 4.913 0.182 RESID 32 (T): C 173.547 173.547 173.221 0.326 RESID 32 (T): CA 60.550 60.550 59.761 0.788 RESID 32 (T): CB 70.170 70.170 71.414 -1.244 RESID 32 (T): H 8.360 8.360 8.119 0.241 RESID 33 (L): N 124.522 124.522 122.654 1.868 RESID 33 (L): HA 4.590 4.590 4.683 -0.093 RESID 33 (L): C 174.691 174.691 175.782 -1.091 RESID 33 (L): CA 52.580 52.580 53.780 -1.200 RESID 33 (L): CB 45.410 45.410 44.565 0.845 RESID 33 (L): H 8.750 8.750 8.202 0.548 RESID 34 (R): N 122.712 122.712 124.854 -2.142 RESID 34 (R): HA 4.680 4.680 4.689 -0.009 RESID 34 (R): C 175.700 175.700 174.357 1.343 RESID 34 (R): CA 55.420 55.420 55.327 0.093 RESID 34 (R): CB 29.500 29.500 29.538 -0.038 RESID 34 (R): H 8.345 8.345 8.739 -0.394 RESID 35 (V): N 117.728 117.728 118.096 -0.368 RESID 35 (V): HA 4.465 4.465 4.405 0.060 RESID 35 (V): C 173.184 173.184 173.594 -0.410 RESID 35 (V): CA 58.670 58.670 59.538 -0.868 RESID 35 (V): CB 36.050 36.050 35.377 0.673 RESID 35 (V): H 8.640 8.640 7.847 0.793 RESID 36 (T): N 104.359 104.359 109.301 -4.942 RESID 36 (T): HA 4.660 4.660 2.344 2.316 RESID 36 (T): C 174.862 174.862 175.318 -0.456 RESID 36 (T): CA 59.010 59.010 59.353 -0.343 RESID 36 (T): CB 71.570 71.570 71.546 0.024 RESID 36 (T): H 6.220 6.220 7.710 -1.490 RESID 37 (G): N 105.946 105.946 107.995 -2.049 RESID 37 (G): C 173.394 173.394 174.503 -1.109 RESID 37 (G): CA 46.830 46.830 46.907 -0.077 RESID 37 (G): H 9.160 9.160 8.594 0.566 RESID 38 (E): N 113.875 113.875 117.446 -3.571 RESID 38 (E): HA 4.290 4.290 4.338 -0.048 RESID 38 (E): C 176.167 176.167 176.517 -0.350 RESID 38 (E): CA 55.500 55.500 55.931 -0.431 RESID 38 (E): CB 30.950 30.950 29.737 1.213 RESID 38 (E): H 7.500 7.500 7.328 0.172 RESID 39 (V): N 121.577 121.577 122.138 -0.561 RESID 39 (V): HA 3.820 3.820 3.982 -0.162 RESID 39 (V): C 174.651 174.651 175.248 -0.597 RESID 39 (V): CA 63.920 63.920 62.080 1.841 RESID 39 (V): CB 31.590 31.590 32.719 -1.129 RESID 39 (V): H 7.260 7.260 7.591 -0.331 RESID 40 (H): N 123.391 123.391 125.682 -2.291 RESID 40 (H): HA 5.212 5.212 4.554 0.658 RESID 40 (H): C 177.440 177.440 176.435 1.005 RESID 40 (H): CA 54.660 54.660 56.286 -1.626 RESID 40 (H): CB 30.910 30.910 31.020 -0.110 RESID 40 (H): H 8.285 8.285 8.459 -0.174 RESID 41 (I): N 124.071 124.071 124.696 -0.625 RESID 41 (I): HA 3.530 3.530 3.814 -0.284 RESID 41 (I): C 178.941 178.941 177.814 1.127 RESID 41 (I): CA 62.330 62.330 65.411 -3.081 RESID 41 (I): CB 34.230 34.230 37.941 -3.711 RESID 41 (I): H 8.863 8.863 8.478 0.385 RESID 42 (G): N 106.853 106.853 104.683 2.170 RESID 42 (G): C 175.669 175.669 175.428 0.241 RESID 42 (G): CA 45.320 45.320 46.313 -0.993 RESID 42 (G): H 9.720 9.720 8.687 1.033 RESID 43 (G): N 109.571 109.571 109.263 0.308 RESID 43 (G): C 175.847 175.847 175.317 0.530 RESID 43 (G): CA 47.000 47.000 45.436 1.564 RESID 43 (G): H 6.950 6.950 8.190 -1.240 RESID 44 (V): N 123.163 123.163 124.648 -1.485 RESID 44 (V): HA 3.115 3.115 3.540 -0.425 RESID 44 (V): C 176.804 176.804 177.916 -1.112 RESID 44 (V): CA 66.660 66.660 67.203 -0.543 RESID 44 (V): CB 30.730 30.730 32.071 -1.341 RESID 44 (V): H 7.860 7.860 8.713 -0.853 RESID 45 (M): N 115.913 115.913 117.506 -1.593 RESID 45 (M): HA 3.410 3.410 4.267 -0.857 RESID 45 (M): C 176.881 176.881 178.116 -1.235 RESID 45 (M): CA 59.830 59.830 59.546 0.284 RESID 45 (M): CB 32.310 32.310 32.015 0.295 RESID 45 (M): H 7.940 7.940 7.878 0.062 RESID 46 (L): N 118.291 118.291 120.960 -2.669 RESID 46 (L): HA 3.940 3.940 3.923 0.017 RESID 46 (L): C 179.178 179.178 179.114 0.064 RESID 46 (L): CA 58.500 58.500 57.784 0.716 RESID 46 (L): CB 41.930 41.930 41.026 0.904 RESID 46 (L): H 7.550 7.550 7.588 -0.038 RESID 47 (K): N 118.142 118.142 119.156 -1.014 RESID 47 (K): HA 3.870 3.870 4.157 -0.287 RESID 47 (K): C 178.616 178.616 179.287 -0.671 RESID 47 (K): CA 57.980 57.980 59.101 -1.121 RESID 47 (K): CB 32.320 32.320 32.048 0.272 RESID 47 (K): H 7.665 7.665 8.519 -0.854 RESID 48 (L): N 119.385 119.385 120.611 -1.226 RESID 48 (L): HA 3.570 3.570 4.313 -0.743 RESID 48 (L): C 177.405 177.405 177.870 -0.465 RESID 48 (L): CA 57.790 57.790 57.824 -0.034 RESID 48 (L): CB 41.590 41.590 42.263 -0.673 RESID 48 (L): H 7.975 7.975 7.784 0.191 RESID 49 (V): N 116.141 116.141 119.643 -3.502 RESID 49 (V): HA 2.990 2.990 3.652 -0.662 RESID 49 (V): C 178.564 178.564 178.599 -0.035 RESID 49 (V): CA 66.310 66.310 67.298 -0.988 RESID 49 (V): CB 31.300 31.300 31.271 0.029 RESID 49 (V): H 7.615 7.615 9.036 -1.421 RESID 50 (E): N 118.631 118.631 118.012 0.619 RESID 50 (E): HA 3.965 3.965 4.002 -0.037 RESID 50 (E): C 178.030 178.030 178.448 -0.418 RESID 50 (E): CA 58.500 58.500 59.014 -0.514 RESID 50 (E): CB 29.610 29.610 29.484 0.126 RESID 50 (E): H 7.575 7.575 8.822 -1.247 RESID 51 (K): N 117.053 117.053 118.534 -1.481 RESID 51 (K): HA 4.130 4.130 4.044 0.086 RESID 51 (K): C 176.956 176.956 178.063 -1.107 RESID 51 (K): CA 56.660 56.660 58.364 -1.704 RESID 51 (K): CB 32.660 32.660 32.838 -0.178 RESID 51 (K): H 7.490 7.490 7.405 0.085 RESID 52 (L): N 119.460 119.460 118.833 0.627 RESID 52 (L): HA 4.122 4.122 4.136 -0.014 RESID 52 (L): C 176.645 176.645 177.163 -0.518 RESID 52 (L): CA 56.660 56.660 55.940 0.720 RESID 52 (L): CB 42.700 42.700 42.054 0.646 RESID 52 (L): H 7.470 7.470 7.999 -0.529 RESID 55 (K): C 175.670 175.670 175.745 -0.075 RESID 56 (K): N 122.430 122.430 120.938 1.492 RESID 56 (K): HA 4.030 4.030 4.222 -0.192 RESID 56 (K): C 172.850 172.850 175.969 -3.119 RESID 56 (K): CA 54.530 54.530 55.943 -1.413 RESID 56 (K): CB 34.440 34.440 33.601 0.839 RESID 56 (K): H 7.245 7.245 7.744 -0.499 RESID 57 (D): N 118.867 118.867 119.234 -0.367 RESID 57 (D): HA 4.530 4.530 3.670 0.860 RESID 57 (D): C 176.710 176.710 176.150 0.560 RESID 57 (D): CA 52.500 52.500 53.541 -1.041 RESID 57 (D): CB 40.320 40.320 41.257 -0.937 RESID 57 (D): H 7.867 7.867 8.073 -0.206 RESID 58 (W): N 128.827 128.827 121.857 6.970 RESID 58 (W): HA 4.540 4.540 4.521 0.019 RESID 58 (W): C 178.390 178.390 178.106 0.284 RESID 58 (W): CA 52.860 52.860 58.690 -5.830 RESID 58 (W): CB 29.420 29.420 28.900 0.520 RESID 58 (W): H 8.790 8.790 6.814 1.976 RESID 59 (S): N 117.724 117.724 115.748 1.976 RESID 59 (S): HA 4.143 4.143 4.119 0.024 RESID 59 (S): C 174.471 174.471 175.358 -0.887 RESID 59 (S): CA 62.350 62.350 60.777 1.573 RESID 59 (S): CB 63.110 63.110 62.196 0.914 RESID 59 (S): H 8.637 8.637 8.306 0.331 RESID 60 (D): N 121.042 121.042 121.827 -0.785 RESID 60 (D): C 176.206 176.206 176.793 -0.587 RESID 60 (D): CB 42.560 42.560 40.957 1.603 RESID 60 (D): H 8.895 8.895 8.540 0.355 RESID 61 (H): N 121.519 121.519 117.452 4.067 RESID 61 (H): HA 4.490 4.490 4.183 0.307 RESID 61 (H): C 174.546 174.546 173.687 0.859 RESID 61 (H): CA 57.940 57.940 56.657 1.283 RESID 61 (H): CB 39.410 39.410 30.940 8.470 RESID 61 (H): H 7.958 7.958 7.862 0.096 RESID 62 (A): N 122.256 122.256 118.849 3.407 RESID 62 (A): C 175.294 175.294 174.698 0.596 RESID 62 (A): CB 22.470 22.470 22.601 -0.131 RESID 62 (A): H 8.575 8.575 8.400 0.175 RESID 63 (L): N 118.904 118.904 120.811 -1.907 RESID 63 (L): HA 5.654 5.654 4.915 0.739 RESID 63 (L): C 174.445 174.445 176.621 -2.176 RESID 63 (L): CA 53.930 53.930 53.117 0.813 RESID 63 (L): CB 44.300 44.300 42.435 1.865 RESID 63 (L): H 9.150 9.150 8.664 0.486 RESID 64 (W): N 125.367 125.367 126.317 -0.950 RESID 64 (W): C 174.010 174.010 174.767 -0.757 RESID 64 (W): CB 32.210 32.210 30.650 1.560 RESID 64 (W): H 9.590 9.590 8.627 0.963 RESID 65 (W): N 129.982 129.982 129.684 0.298 RESID 65 (W): HA 4.980 4.980 4.673 0.307 RESID 65 (W): C 174.335 174.335 176.219 -1.884 RESID 65 (W): CA 51.440 51.440 55.675 -4.235 RESID 65 (W): CB 30.490 30.490 30.202 0.288 RESID 65 (W): H 8.277 8.277 8.810 -0.533 RESID 66 (E): N 129.112 129.112 126.616 2.496 RESID 66 (E): HA 3.300 3.300 3.752 -0.452 RESID 66 (E): C 178.595 178.595 176.760 1.835 RESID 66 (E): CA 59.920 59.920 58.746 1.174 RESID 66 (E): CB 29.060 29.060 28.885 0.175 RESID 66 (E): H 8.969 8.969 8.929 0.040 RESID 67 (K): N 117.492 117.492 118.761 -1.269 RESID 67 (K): HA 3.702 3.702 3.641 0.061 RESID 67 (K): C 176.361 176.361 177.228 -0.867 RESID 67 (K): CA 58.660 58.660 58.349 0.311 RESID 67 (K): CB 32.020 32.020 31.236 0.784 RESID 67 (K): H 7.860 7.860 7.973 -0.113 RESID 68 (K): N 121.233 121.233 113.877 7.356 RESID 68 (K): HA 3.935 3.935 4.208 -0.273 RESID 68 (K): C 174.183 174.183 175.624 -1.441 RESID 68 (K): CA 53.400 53.400 55.316 -1.917 RESID 68 (K): CB 32.200 32.200 33.773 -1.573 RESID 68 (K): H 7.500 7.500 6.992 0.508 RESID 69 (R): N 121.125 121.125 116.207 4.918 RESID 69 (R): HA 2.890 2.890 4.064 -1.174 RESID 69 (R): C 173.984 173.984 175.159 -1.175 RESID 69 (R): CA 56.316 56.316 56.069 0.247 RESID 69 (R): CB 27.090 27.090 26.454 0.636 RESID 69 (R): H 7.500 7.500 8.384 -0.884 RESID 70 (T): N 110.478 110.478 113.492 -3.014 RESID 70 (T): HA 4.650 4.650 3.965 0.685 RESID 70 (T): C 171.846 171.846 173.196 -1.350 RESID 70 (T): CA 61.630 61.630 60.641 0.989 RESID 70 (T): CB 72.210 72.210 71.222 0.988 RESID 70 (T): H 6.280 6.280 7.819 -1.539 RESID 71 (W): N 127.244 127.244 126.426 0.818 RESID 71 (W): HA 4.750 4.750 5.100 -0.350 RESID 71 (W): C 177.303 177.303 176.378 0.925 RESID 71 (W): CA 56.240 56.240 56.539 -0.299 RESID 71 (W): CB 30.500 30.500 29.878 0.622 RESID 71 (W): H 8.795 8.795 7.741 1.054 RESID 72 (L): N 125.202 125.202 122.114 3.088 RESID 72 (L): HA 4.500 4.500 4.754 -0.254 RESID 72 (L): C 175.667 175.667 176.644 -0.977 RESID 72 (L): CA 52.510 52.510 54.170 -1.660 RESID 72 (L): CB 38.240 38.240 40.979 -2.739 RESID 72 (L): H 9.175 9.175 8.142 1.033 RESID 73 (L): N 119.170 119.170 123.428 -4.258 RESID 73 (L): HA 4.380 4.380 4.478 -0.098 RESID 73 (L): C 178.139 178.139 176.883 1.256 RESID 73 (L): CA 54.700 54.700 55.550 -0.850 RESID 73 (L): CB 42.170 42.170 42.802 -0.632 RESID 73 (L): H 7.280 7.280 8.355 -1.075 RESID 74 (K): N 119.766 119.766 118.145 1.621 RESID 74 (K): HA 4.435 4.435 4.345 0.090 RESID 74 (K): C 176.601 176.601 177.205 -0.604 RESID 74 (K): CA 54.660 54.660 56.392 -1.732 RESID 74 (K): CB 28.540 28.540 33.642 -5.102 RESID 74 (K): H 7.865 7.865 7.681 0.184 RESID 75 (T): N 115.636 115.636 114.341 1.295 RESID 75 (T): HA 3.800 3.800 4.296 -0.496 RESID 75 (T): C 174.806 174.806 175.218 -0.412 RESID 75 (T): CA 64.650 64.650 63.675 0.975 RESID 75 (T): CB 68.260 68.260 68.933 -0.673 RESID 75 (T): H 7.910 7.910 8.717 -0.807 RESID 76 (H): N 116.767 116.767 117.837 -1.070 RESID 76 (H): C 176.370 176.370 174.641 1.729 RESID 76 (H): CB 30.210 30.210 29.836 0.374 RESID 76 (H): H 8.965 8.965 8.246 0.719 RESID 77 (W): N 123.905 123.905 119.640 4.265 RESID 77 (W): C 175.584 175.584 175.608 -0.024 RESID 77 (W): CB 30.390 30.390 28.742 1.648 RESID 77 (W): H 7.635 7.635 7.509 0.126 RESID 78 (T): N 108.440 108.440 114.211 -5.771 RESID 78 (T): HA 4.900 4.900 4.214 0.686 RESID 78 (T): C 175.691 175.691 175.943 -0.252 RESID 78 (T): CA 59.500 59.500 63.475 -3.975 RESID 78 (T): CB 70.600 70.600 69.604 0.996 RESID 78 (T): H 7.030 7.030 7.537 -0.507 RESID 79 (L): N 119.766 119.766 121.896 -2.130 RESID 79 (L): HA 4.040 4.040 4.055 -0.015 RESID 79 (L): C 179.734 179.734 179.143 0.591 RESID 79 (L): CA 58.750 58.750 59.183 -0.433 RESID 79 (L): CB 40.450 40.450 40.802 -0.352 RESID 79 (L): H 8.045 8.045 8.742 -0.697 RESID 80 (D): N 118.407 118.407 119.155 -0.748 RESID 80 (D): HA 4.440 4.440 4.387 0.053 RESID 80 (D): C 179.152 179.152 178.673 0.479 RESID 80 (D): CA 57.320 57.320 57.021 0.299 RESID 80 (D): CB 40.320 40.320 40.621 -0.301 RESID 80 (D): H 8.935 8.935 8.839 0.096 RESID 81 (K): N 123.300 123.300 119.739 3.561 RESID 81 (K): HA 3.700 3.700 3.848 -0.148 RESID 81 (K): C 178.721 178.721 178.190 0.531 RESID 81 (K): CA 59.020 59.020 58.984 0.036 RESID 81 (K): CB 31.640 31.640 31.873 -0.234 RESID 81 (K): H 8.055 8.055 7.995 0.060 RESID 82 (Y): N 115.690 115.690 116.786 -1.096 RESID 82 (Y): HA 4.580 4.580 4.505 0.075 RESID 82 (Y): C 176.164 176.164 176.398 -0.234 RESID 82 (Y): CA 61.750 61.750 59.687 2.063 RESID 82 (Y): CB 40.750 40.750 39.089 1.661 RESID 82 (Y): H 7.730 7.730 7.870 -0.140 RESID 83 (G): N 108.212 108.212 106.728 1.484 RESID 83 (G): C 174.555 174.555 174.266 0.289 RESID 83 (G): CA 45.510 45.510 45.083 0.427 RESID 83 (G): H 8.030 8.030 8.074 -0.044 RESID 84 (I): N 122.960 122.960 120.438 2.522 RESID 84 (I): HA 3.370 3.370 4.243 -0.873 RESID 84 (I): C 173.611 173.611 175.041 -1.430 RESID 84 (I): CA 61.700 61.700 61.200 0.500 RESID 84 (I): CB 37.610 37.610 39.341 -1.731 RESID 84 (I): H 7.850 7.850 7.943 -0.093 RESID 85 (Q): N 125.429 125.429 123.909 1.520 RESID 85 (Q): HA 3.880 3.880 3.924 -0.044 RESID 85 (Q): C 174.756 174.756 175.060 -0.304 RESID 85 (Q): CA 53.720 53.720 54.831 -1.111 RESID 85 (Q): CB 31.150 31.150 30.798 0.352 RESID 85 (Q): H 7.700 7.700 8.153 -0.453 RESID 86 (A): N 118.217 118.217 120.839 -2.622 RESID 86 (A): HA 3.800 3.800 4.257 -0.457 RESID 86 (A): C 177.201 177.201 177.397 -0.196 RESID 86 (A): CA 54.080 54.080 53.258 0.822 RESID 86 (A): CB 18.410 18.410 18.738 -0.327 RESID 86 (A): H 6.886 6.886 8.025 -1.139 RESID 87 (D): N 113.647 113.647 117.446 -3.799 RESID 87 (D): HA 4.420 4.420 4.534 -0.114 RESID 87 (D): C 176.218 176.218 175.217 1.001 RESID 87 (D): CA 54.060 54.060 53.904 0.156 RESID 87 (D): CB 39.600 39.600 40.926 -1.326 RESID 87 (D): H 8.223 8.223 8.034 0.189 RESID 88 (A): N 124.145 124.145 122.710 1.435 RESID 88 (A): HA 4.306 4.306 4.687 -0.381 RESID 88 (A): C 176.630 176.630 176.464 0.166 RESID 88 (A): CA 53.320 53.320 51.731 1.589 RESID 88 (A): CB 20.020 20.020 19.725 0.295 RESID 88 (A): H 7.941 7.941 7.131 0.810 RESID 89 (K): N 120.897 120.897 126.520 -5.623 RESID 89 (K): HA 4.826 4.826 4.857 -0.031 RESID 89 (K): C 176.161 176.161 176.208 -0.047 RESID 89 (K): CA 54.736 54.736 55.078 -0.342 RESID 89 (K): CB 32.390 32.390 32.100 0.290 RESID 89 (K): H 8.500 8.500 8.727 -0.227 RESID 90 (L): N 122.960 122.960 124.209 -1.249 RESID 90 (L): HA 5.075 5.075 4.241 0.834 RESID 90 (L): C 176.394 176.394 177.247 -0.853 RESID 90 (L): CA 53.060 53.060 55.020 -1.960 RESID 90 (L): CB 44.850 44.850 42.833 2.017 RESID 90 (L): H 8.566 8.566 8.786 -0.220 RESID 91 (Q): N 119.538 119.538 115.797 3.741 RESID 91 (Q): HA 5.710 5.710 4.899 0.811 RESID 91 (Q): C 174.144 174.144 174.571 -0.427 RESID 91 (Q): CA 54.360 54.360 54.554 -0.194 RESID 91 (Q): CB 32.290 32.290 33.024 -0.734 RESID 91 (Q): H 9.060 9.060 8.073 0.987 RESID 92 (F): N 125.674 125.674 120.526 5.148 RESID 92 (F): HA 5.700 5.700 5.410 0.290 RESID 92 (F): C 174.537 174.537 173.821 0.716 RESID 92 (F): CA 54.190 54.190 56.365 -2.175 RESID 92 (F): CB 41.080 41.080 43.537 -2.457 RESID 92 (F): H 9.290 9.290 9.805 -0.515 RESID 93 (T): N 124.543 124.543 117.985 6.558 RESID 93 (T): HA 5.100 5.100 4.884 0.216 RESID 93 (T): C 180.164 180.164 171.532 8.632 RESID 93 (T): CA 58.830 58.830 59.182 -0.352 RESID 93 (T): CB 73.610 73.610 71.441 2.169 RESID 93 (T): H 8.945 8.945 8.188 0.757 N HA C CA CB H RESID 3 (L): 1.842 -0.286 0.111 -0.503 0.192 -0.299 RESID 4 (D): 0.633 -0.166 -1.550 0.293 0.240 0.012 RESID 5 (G): -2.026 ----- -2.375 -1.483 ----- -0.619 RESID 6 (I): -0.735 0.384 -2.179 -2.524 1.058 -0.074 RESID 7 (R): 5.812 0.034 -0.473 -2.297 0.058 0.367 RESID 8 (M): 8.778 -0.758 0.555 2.184 -0.241 0.809 RESID 9 (P): ----- -0.017 -0.251 -1.184 0.809 ----- RESID 10 (D): 1.165 -0.296 0.056 -0.526 -0.106 0.049 RESID 11 (G): 2.802 ----- -0.295 0.145 ----- 0.565 RESID 12 (C): -0.829 0.375 -0.206 -3.085 -0.250 -0.253 RESID 13 (Y): 0.479 0.115 2.030 -1.210 0.113 0.404 RESID 14 (A): -1.864 -0.205 1.257 1.062 -1.612 0.224 RESID 15 (D): -5.144 0.238 -0.715 -1.511 0.341 -0.309 RESID 16 (G): 1.676 ----- 0.664 -0.452 ----- -0.159 RESID 17 (T): 0.354 0.041 0.390 0.127 1.499 0.532 RESID 18 (W): 1.135 -0.048 0.315 -1.701 0.663 1.226 RESID 19 (E): -0.718 0.021 0.246 0.938 -0.979 0.244 RESID 20 (L): 7.147 0.146 -0.223 -0.211 -1.501 0.180 RESID 21 (S): 4.691 0.065 0.596 1.104 -0.400 0.393 RESID 22 (V): 3.884 -0.018 -0.535 0.163 -0.764 0.464 RESID 23 (H): 2.688 0.372 0.400 -0.193 -2.268 0.239 RESID 24 (V): 2.701 0.638 0.643 -7.349 -0.089 0.365 RESID 25 (T): -0.400 -0.425 1.244 1.789 -0.891 -0.719 RESID 27 (V): -1.028 0.400 ----- -8.219 -7.191 -0.341 RESID 28 (N): 0.568 -0.205 ----- -0.622 -0.669 -0.243 RESID 29 (R): -2.911 0.041 -0.652 0.292 2.300 -0.859 RESID 30 (D): 6.042 0.866 0.767 0.375 -0.559 0.343 RESID 31 (V): 4.839 -0.281 -0.352 0.651 -1.558 1.181 RESID 32 (T): 7.030 0.182 0.326 0.788 -1.244 0.241 RESID 33 (L): 1.868 -0.093 -1.091 -1.200 0.845 0.548 RESID 34 (R): -2.142 -0.009 1.343 0.093 -0.038 -0.394 RESID 35 (V): -0.368 0.060 -0.410 -0.868 0.673 0.793 RESID 36 (T): -4.942 2.316 -0.456 -0.343 0.024 -1.490 RESID 37 (G): -2.049 ----- -1.109 -0.077 ----- 0.566 RESID 38 (E): -3.571 -0.048 -0.350 -0.431 1.213 0.172 RESID 39 (V): -0.561 -0.162 -0.597 1.841 -1.129 -0.331 RESID 40 (H): -2.291 0.658 1.005 -1.626 -0.110 -0.174 RESID 41 (I): -0.625 -0.284 1.127 -3.081 -3.711 0.385 RESID 42 (G): 2.170 ----- 0.241 -0.993 ----- 1.033 RESID 43 (G): 0.308 ----- 0.530 1.564 ----- -1.240 RESID 44 (V): -1.485 -0.425 -1.112 -0.543 -1.341 -0.853 RESID 45 (M): -1.593 -0.857 -1.235 0.284 0.295 0.062 RESID 46 (L): -2.669 0.017 0.064 0.716 0.904 -0.038 RESID 47 (K): -1.014 -0.287 -0.671 -1.121 0.272 -0.854 RESID 48 (L): -1.226 -0.743 -0.465 -0.034 -0.673 0.191 RESID 49 (V): -3.502 -0.662 -0.035 -0.988 0.029 -1.421 RESID 50 (E): 0.619 -0.037 -0.418 -0.514 0.126 -1.247 RESID 51 (K): -1.481 0.086 -1.107 -1.704 -0.178 0.085 RESID 52 (L): 0.627 -0.014 -0.518 0.720 0.646 -0.529 RESID 55 (K): ----- ----- -0.075 ----- ----- ----- RESID 56 (K): 1.492 -0.192 -3.119 -1.413 0.839 -0.499 RESID 57 (D): -0.367 0.860 0.560 -1.041 -0.937 -0.206 RESID 58 (W): 6.970 0.019 0.284 -5.830 0.520 1.976 RESID 59 (S): 1.976 0.024 -0.887 1.573 0.914 0.331 RESID 60 (D): -0.785 ----- -0.587 ----- 1.603 0.355 RESID 61 (H): 4.067 0.307 0.859 1.283 8.470 0.096 RESID 62 (A): 3.407 ----- 0.596 ----- -0.131 0.175 RESID 63 (L): -1.907 0.739 -2.176 0.813 1.865 0.486 RESID 64 (W): -0.950 ----- -0.757 ----- 1.560 0.963 RESID 65 (W): 0.298 0.307 -1.884 -4.235 0.288 -0.533 RESID 66 (E): 2.496 -0.452 1.835 1.174 0.175 0.040 RESID 67 (K): -1.269 0.061 -0.867 0.311 0.784 -0.113 RESID 68 (K): 7.356 -0.273 -1.441 -1.917 -1.573 0.508 RESID 69 (R): 4.918 -1.174 -1.175 0.247 0.636 -0.884 RESID 70 (T): -3.014 0.685 -1.350 0.989 0.988 -1.539 RESID 71 (W): 0.818 -0.350 0.925 -0.299 0.622 1.054 RESID 72 (L): 3.088 -0.254 -0.977 -1.660 -2.739 1.033 RESID 73 (L): -4.258 -0.098 1.256 -0.850 -0.632 -1.075 RESID 74 (K): 1.621 0.090 -0.604 -1.732 -5.102 0.184 RESID 75 (T): 1.295 -0.496 -0.412 0.975 -0.673 -0.807 RESID 76 (H): -1.070 ----- 1.729 ----- 0.374 0.719 RESID 77 (W): 4.265 ----- -0.024 ----- 1.648 0.126 RESID 78 (T): -5.771 0.686 -0.252 -3.975 0.996 -0.507 RESID 79 (L): -2.130 -0.015 0.591 -0.433 -0.352 -0.697 RESID 80 (D): -0.748 0.053 0.479 0.299 -0.301 0.096 RESID 81 (K): 3.561 -0.148 0.531 0.036 -0.234 0.060 RESID 82 (Y): -1.096 0.075 -0.234 2.063 1.661 -0.140 RESID 83 (G): 1.484 ----- 0.289 0.427 ----- -0.044 RESID 84 (I): 2.522 -0.873 -1.430 0.500 -1.731 -0.093 RESID 85 (Q): 1.520 -0.044 -0.304 -1.111 0.352 -0.453 RESID 86 (A): -2.622 -0.457 -0.196 0.822 -0.327 -1.139 RESID 87 (D): -3.799 -0.114 1.001 0.156 -1.326 0.189 RESID 88 (A): 1.435 -0.381 0.166 1.589 0.295 0.810 RESID 89 (K): -5.623 -0.031 -0.047 -0.342 0.290 -0.227 RESID 90 (L): -1.249 0.834 -0.853 -1.960 2.017 -0.220 RESID 91 (Q): 3.741 0.811 -0.427 -0.194 -0.734 0.987 RESID 92 (F): 5.148 0.290 0.716 -2.175 -2.457 -0.515 RESID 93 (T): 6.558 0.216 8.632 -0.352 2.169 0.757 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 87 Average Difference: -0.689 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 88 Average Difference: -0.022 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 1.351 ppm Count: 87 Average Difference: 0.037 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.911 ppm Count: 83 Average Difference: 0.565 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 1.757 ppm Count: 81 Average Difference: 0.068 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 87 Average Difference: 0.001 +/- 0.668 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.026 1.310 RESID 2 (A): HA 4.210 4.210 4.556 -0.346 RESID 2 (A): C 177.598 177.598 176.415 1.183 RESID 2 (A): CA 52.440 52.440 52.378 0.062 RESID 2 (A): CB 19.030 19.030 19.757 -0.727 RESID 2 (A): H 8.018 8.018 8.176 -0.158 RESID 3 (L): N 121.125 121.125 122.282 -1.157 RESID 3 (L): HA 4.210 4.210 4.191 0.019 RESID 3 (L): C 177.094 177.094 177.480 -0.386 RESID 3 (L): CA 55.320 55.320 56.342 -1.022 RESID 3 (L): CB 42.170 42.170 42.360 -0.190 RESID 3 (L): H 8.057 8.057 8.710 -0.653 RESID 4 (D): N 119.766 119.766 115.712 4.054 RESID 4 (D): HA 4.475 4.475 4.558 -0.083 RESID 4 (D): C 176.509 176.509 177.592 -1.083 RESID 4 (D): CA 54.550 54.550 54.732 -0.182 RESID 4 (D): CB 40.950 40.950 40.926 0.024 RESID 4 (D): H 8.145 8.145 8.491 -0.346 RESID 5 (G): N 108.440 108.440 108.876 -0.436 RESID 5 (G): C 173.692 173.692 175.549 -1.857 RESID 5 (G): CA 45.310 45.310 45.770 -0.460 RESID 5 (G): H 8.110 8.110 8.501 -0.391 RESID 6 (I): N 119.766 119.766 115.149 4.617 RESID 6 (I): HA 4.100 4.100 3.527 0.573 RESID 6 (I): C 175.525 175.525 176.462 -0.937 RESID 6 (I): CA 60.710 60.710 62.308 -1.598 RESID 6 (I): CB 38.430 38.430 37.489 0.941 RESID 6 (I): H 7.790 7.790 7.788 0.002 RESID 7 (R): N 125.657 125.657 120.348 5.309 RESID 7 (R): HA 4.210 4.210 4.282 -0.072 RESID 7 (R): C 175.810 175.810 176.355 -0.545 RESID 7 (R): CA 55.640 55.640 57.741 -2.101 RESID 7 (R): CB 30.990 30.990 30.418 0.572 RESID 7 (R): H 8.410 8.410 7.674 0.736 RESID 8 (M): N 123.598 123.598 114.965 8.633 RESID 8 (M): HA 4.210 4.210 5.002 -0.792 RESID 8 (M): C 174.950 174.950 174.666 0.284 RESID 8 (M): CA 55.330 55.330 53.893 1.437 RESID 8 (M): CB 31.730 31.730 32.548 -0.818 RESID 8 (M): H 8.495 8.495 7.543 0.952 RESID 9 (P): HA 4.290 4.290 4.334 -0.044 RESID 9 (P): C 176.228 176.228 176.282 -0.054 RESID 9 (P): CA 63.370 63.370 64.466 -1.096 RESID 9 (P): CB 31.820 31.820 31.292 0.528 RESID 10 (D): N 117.952 117.952 116.426 1.526 RESID 10 (D): HA 4.420 4.420 4.597 -0.177 RESID 10 (D): C 176.714 176.714 176.763 -0.049 RESID 10 (D): CA 54.130 54.130 54.371 -0.241 RESID 10 (D): CB 40.430 40.430 39.816 0.614 RESID 10 (D): H 8.076 8.076 8.205 -0.129 RESID 11 (G): N 108.663 108.663 106.086 2.577 RESID 11 (G): C 173.819 173.819 175.108 -1.289 RESID 11 (G): CA 45.300 45.300 45.176 0.124 RESID 11 (G): H 8.255 8.255 7.508 0.747 RESID 12 (C): N 118.179 118.179 122.457 -4.278 RESID 12 (C): HA 4.550 4.550 4.385 0.165 RESID 12 (C): C 174.073 174.073 175.112 -1.039 RESID 12 (C): CA 58.420 58.420 61.331 -2.911 RESID 12 (C): CB 28.400 28.400 27.587 0.813 RESID 12 (C): H 7.850 7.850 8.417 -0.567 RESID 13 (Y): N 120.897 120.897 121.293 -0.396 RESID 13 (Y): HA 4.550 4.550 4.569 -0.019 RESID 13 (Y): C 176.748 176.748 174.419 2.329 RESID 13 (Y): CA 58.470 58.470 57.193 1.277 RESID 13 (Y): CB 39.210 39.210 37.843 1.367 RESID 13 (Y): H 8.550 8.550 8.196 0.354 RESID 14 (A): N 124.750 124.750 128.925 -4.175 RESID 14 (A): HA 4.190 4.190 3.764 0.426 RESID 14 (A): C 177.181 177.181 176.935 0.246 RESID 14 (A): CA 53.530 53.530 54.361 -0.831 RESID 14 (A): CB 18.630 18.630 17.611 1.019 RESID 14 (A): H 8.615 8.615 8.061 0.554 RESID 15 (D): N 117.500 117.500 122.864 -5.364 RESID 15 (D): HA 4.480 4.480 4.607 -0.127 RESID 15 (D): C 176.708 176.708 178.155 -1.447 RESID 15 (D): CA 53.500 53.500 55.064 -1.564 RESID 15 (D): CB 40.730 40.730 41.578 -0.848 RESID 15 (D): H 7.960 7.960 8.577 -0.617 RESID 16 (G): N 108.891 108.891 109.464 -0.573 RESID 16 (G): C 174.373 174.373 173.230 1.143 RESID 16 (G): CA 45.370 45.370 46.717 -1.347 RESID 16 (G): H 8.344 8.344 8.212 0.132 RESID 17 (T): N 110.929 110.929 108.755 2.174 RESID 17 (T): HA 4.640 4.640 4.487 0.153 RESID 17 (T): C 173.620 173.620 173.090 0.530 RESID 17 (T): CA 60.540 60.540 59.958 0.582 RESID 17 (T): CB 72.100 72.100 71.119 0.981 RESID 17 (T): H 7.850 7.850 7.564 0.286 RESID 18 (W): N 117.728 117.728 122.015 -4.287 RESID 18 (W): HA 4.945 4.945 4.928 0.017 RESID 18 (W): C 174.164 174.164 173.822 0.342 RESID 18 (W): CA 54.620 54.620 56.489 -1.869 RESID 18 (W): CB 30.650 30.650 30.358 0.292 RESID 18 (W): H 8.640 8.640 7.737 0.903 RESID 19 (E): N 117.728 117.728 119.002 -1.274 RESID 19 (E): HA 4.851 4.851 4.850 0.001 RESID 19 (E): C 174.786 174.786 174.600 0.186 RESID 19 (E): CA 55.710 55.710 54.815 0.895 RESID 19 (E): CB 31.500 31.500 32.462 -0.961 RESID 19 (E): H 8.744 8.744 8.511 0.233 RESID 20 (L): N 126.668 126.668 119.594 7.074 RESID 20 (L): HA 4.880 4.880 4.762 0.118 RESID 20 (L): C 175.123 175.123 175.402 -0.279 RESID 20 (L): CA 53.252 53.252 53.496 -0.244 RESID 20 (L): CB 45.280 45.280 46.739 -1.459 RESID 20 (L): H 8.980 8.980 8.787 0.193 RESID 21 (S): N 121.804 121.804 117.529 4.275 RESID 21 (S): HA 4.894 4.894 5.074 -0.180 RESID 21 (S): C 173.483 173.483 172.876 0.607 RESID 21 (S): CA 57.880 57.880 56.692 1.188 RESID 21 (S): CB 63.920 63.920 64.605 -0.685 RESID 21 (S): H 8.785 8.785 8.589 0.196 RESID 22 (V): N 125.881 125.881 122.964 2.917 RESID 22 (V): HA 4.370 4.370 4.466 -0.096 RESID 22 (V): C 173.953 173.953 174.960 -1.007 RESID 22 (V): CA 60.440 60.440 60.634 -0.194 RESID 22 (V): CB 34.350 34.350 35.958 -1.608 RESID 22 (V): H 8.865 8.865 8.327 0.538 RESID 23 (H): N 126.560 126.560 123.407 3.153 RESID 23 (H): HA 5.220 5.220 4.792 0.428 RESID 23 (H): C 174.596 174.596 173.976 0.620 RESID 23 (H): CA 55.250 55.250 55.442 -0.192 RESID 23 (H): CB 30.550 30.550 32.888 -2.338 RESID 23 (H): H 8.810 8.810 8.522 0.288 RESID 24 (V): N 130.587 130.587 125.596 4.991 RESID 24 (V): HA 5.230 5.230 4.756 0.474 RESID 24 (V): C 177.426 177.426 176.223 1.203 RESID 24 (V): CA 55.530 55.530 61.237 -5.707 RESID 24 (V): CB 31.040 31.040 32.356 -1.316 RESID 24 (V): H 9.043 9.043 8.673 0.370 RESID 25 (T): N 122.484 122.484 120.085 2.399 RESID 25 (T): HA 3.970 3.970 4.452 -0.482 RESID 25 (T): C 177.437 177.437 176.204 1.233 RESID 25 (T): CA 66.470 66.470 63.245 3.225 RESID 25 (T): CB 68.220 68.220 69.205 -0.985 RESID 25 (T): H 8.245 8.245 8.572 -0.327 RESID 27 (V): N 114.090 114.090 111.468 2.622 RESID 27 (V): HA 4.500 4.500 4.135 0.365 RESID 27 (V): CA 54.220 54.220 62.197 -7.977 RESID 27 (V): CB 27.060 27.060 32.995 -5.935 RESID 27 (V): H 6.977 6.977 7.459 -0.482 RESID 28 (N): N 116.829 116.829 115.899 0.930 RESID 28 (N): HA 4.299 4.299 4.517 -0.218 RESID 28 (N): CA 53.650 53.650 53.993 -0.343 RESID 28 (N): CB 37.110 37.110 37.953 -0.843 RESID 28 (N): H 7.897 7.897 8.479 -0.582 RESID 29 (R): N 114.310 114.310 118.757 -4.447 RESID 29 (R): HA 4.700 4.700 4.611 0.089 RESID 29 (R): C 173.347 173.347 174.226 -0.879 RESID 29 (R): CA 54.900 54.900 55.725 -0.825 RESID 29 (R): CB 34.700 34.700 31.577 3.123 RESID 29 (R): H 6.787 6.787 8.066 -1.279 RESID 30 (D): N 124.071 124.071 118.028 6.043 RESID 30 (D): HA 5.475 5.475 4.691 0.784 RESID 30 (D): C 175.354 175.354 174.720 0.634 RESID 30 (D): CA 53.660 53.660 53.217 0.443 RESID 30 (D): CB 42.260 42.260 42.995 -0.735 RESID 30 (D): H 8.760 8.760 8.356 0.404 RESID 31 (V): N 123.300 123.300 118.119 5.181 RESID 31 (V): HA 4.270 4.270 4.482 -0.212 RESID 31 (V): C 174.203 174.203 174.460 -0.257 RESID 31 (V): CA 60.700 60.700 59.873 0.827 RESID 31 (V): CB 34.620 34.620 36.163 -1.543 RESID 31 (V): H 9.187 9.187 7.969 1.218 RESID 32 (T): N 119.766 119.766 113.865 5.901 RESID 32 (T): HA 5.095 5.095 4.937 0.158 RESID 32 (T): C 173.547 173.547 173.054 0.493 RESID 32 (T): CA 60.550 60.550 60.202 0.348 RESID 32 (T): CB 70.170 70.170 71.118 -0.948 RESID 32 (T): H 8.360 8.360 8.075 0.285 RESID 33 (L): N 124.522 124.522 122.502 2.020 RESID 33 (L): HA 4.590 4.590 4.625 -0.035 RESID 33 (L): C 174.691 174.691 175.722 -1.031 RESID 33 (L): CA 52.580 52.580 53.705 -1.125 RESID 33 (L): CB 45.410 45.410 44.345 1.065 RESID 33 (L): H 8.750 8.750 8.122 0.628 RESID 34 (R): N 122.712 122.712 124.742 -2.030 RESID 34 (R): HA 4.680 4.680 4.695 -0.015 RESID 34 (R): C 175.700 175.700 174.372 1.328 RESID 34 (R): CA 55.420 55.420 55.385 0.035 RESID 34 (R): CB 29.500 29.500 29.600 -0.100 RESID 34 (R): H 8.345 8.345 8.739 -0.394 RESID 35 (V): N 117.728 117.728 120.482 -2.754 RESID 35 (V): HA 4.465 4.465 4.452 0.013 RESID 35 (V): C 173.184 173.184 173.511 -0.327 RESID 35 (V): CA 58.670 58.670 60.057 -1.387 RESID 35 (V): CB 36.050 36.050 35.476 0.574 RESID 35 (V): H 8.640 8.640 7.744 0.896 RESID 36 (T): N 104.359 104.359 107.757 -3.398 RESID 36 (T): HA 4.660 4.660 2.552 2.108 RESID 36 (T): C 174.862 174.862 175.044 -0.182 RESID 36 (T): CA 59.010 59.010 59.106 -0.096 RESID 36 (T): CB 71.570 71.570 71.262 0.308 RESID 36 (T): H 6.220 6.220 7.710 -1.490 RESID 37 (G): N 105.946 105.946 106.642 -0.696 RESID 37 (G): C 173.394 173.394 174.587 -1.193 RESID 37 (G): CA 46.830 46.830 46.746 0.084 RESID 37 (G): H 9.160 9.160 8.715 0.445 RESID 38 (E): N 113.875 113.875 117.640 -3.765 RESID 38 (E): HA 4.290 4.290 4.351 -0.061 RESID 38 (E): C 176.167 176.167 176.696 -0.529 RESID 38 (E): CA 55.500 55.500 56.069 -0.569 RESID 38 (E): CB 30.950 30.950 30.107 0.843 RESID 38 (E): H 7.500 7.500 7.336 0.164 RESID 39 (V): N 121.577 121.577 122.104 -0.527 RESID 39 (V): HA 3.820 3.820 4.014 -0.194 RESID 39 (V): C 174.651 174.651 175.274 -0.623 RESID 39 (V): CA 63.920 63.920 61.993 1.927 RESID 39 (V): CB 31.590 31.590 33.126 -1.536 RESID 39 (V): H 7.260 7.260 7.484 -0.224 RESID 40 (H): N 123.391 123.391 125.868 -2.477 RESID 40 (H): HA 5.212 5.212 4.611 0.601 RESID 40 (H): C 177.440 177.440 176.566 0.874 RESID 40 (H): CA 54.660 54.660 56.148 -1.488 RESID 40 (H): CB 30.910 30.910 31.417 -0.507 RESID 40 (H): H 8.285 8.285 8.386 -0.101 RESID 41 (I): N 124.071 124.071 124.506 -0.435 RESID 41 (I): HA 3.530 3.530 3.802 -0.272 RESID 41 (I): C 178.941 178.941 177.695 1.246 RESID 41 (I): CA 62.330 62.330 65.454 -3.123 RESID 41 (I): CB 34.230 34.230 37.890 -3.660 RESID 41 (I): H 8.863 8.863 8.448 0.415 RESID 42 (G): N 106.853 106.853 104.611 2.242 RESID 42 (G): C 175.669 175.669 175.548 0.121 RESID 42 (G): CA 45.320 45.320 46.296 -0.976 RESID 42 (G): H 9.720 9.720 8.720 1.000 RESID 43 (G): N 109.571 109.571 109.236 0.335 RESID 43 (G): C 175.847 175.847 175.532 0.315 RESID 43 (G): CA 47.000 47.000 45.750 1.250 RESID 43 (G): H 6.950 6.950 8.250 -1.300 RESID 44 (V): N 123.163 123.163 124.785 -1.622 RESID 44 (V): HA 3.115 3.115 3.673 -0.558 RESID 44 (V): C 176.804 176.804 177.888 -1.084 RESID 44 (V): CA 66.660 66.660 66.711 -0.051 RESID 44 (V): CB 30.730 30.730 31.810 -1.080 RESID 44 (V): H 7.860 7.860 8.698 -0.838 RESID 45 (M): N 115.913 115.913 117.633 -1.720 RESID 45 (M): HA 3.410 3.410 3.938 -0.528 RESID 45 (M): C 176.881 176.881 178.070 -1.189 RESID 45 (M): CA 59.830 59.830 59.475 0.355 RESID 45 (M): CB 32.310 32.310 31.298 1.012 RESID 45 (M): H 7.940 7.940 7.833 0.107 RESID 46 (L): N 118.291 118.291 121.319 -3.028 RESID 46 (L): HA 3.940 3.940 4.035 -0.095 RESID 46 (L): C 179.178 179.178 179.444 -0.266 RESID 46 (L): CA 58.500 58.500 57.925 0.575 RESID 46 (L): CB 41.930 41.930 41.195 0.735 RESID 46 (L): H 7.550 7.550 7.738 -0.188 RESID 47 (K): N 118.142 118.142 119.049 -0.907 RESID 47 (K): HA 3.870 3.870 4.032 -0.162 RESID 47 (K): C 178.616 178.616 179.247 -0.631 RESID 47 (K): CA 57.980 57.980 59.111 -1.131 RESID 47 (K): CB 32.320 32.320 32.059 0.261 RESID 47 (K): H 7.665 7.665 8.538 -0.873 RESID 48 (L): N 119.385 119.385 120.577 -1.192 RESID 48 (L): HA 3.570 3.570 4.261 -0.691 RESID 48 (L): C 177.405 177.405 177.808 -0.403 RESID 48 (L): CA 57.790 57.790 57.678 0.112 RESID 48 (L): CB 41.590 41.590 42.142 -0.552 RESID 48 (L): H 7.975 7.975 7.880 0.095 RESID 49 (V): N 116.141 116.141 119.164 -3.023 RESID 49 (V): HA 2.990 2.990 3.648 -0.658 RESID 49 (V): C 178.564 178.564 178.236 0.328 RESID 49 (V): CA 66.310 66.310 66.554 -0.244 RESID 49 (V): CB 31.300 31.300 31.299 0.001 RESID 49 (V): H 7.615 7.615 8.922 -1.307 RESID 50 (E): N 118.631 118.631 117.861 0.770 RESID 50 (E): HA 3.965 3.965 4.102 -0.137 RESID 50 (E): C 178.030 178.030 177.894 0.136 RESID 50 (E): CA 58.500 58.500 58.788 -0.287 RESID 50 (E): CB 29.610 29.610 29.750 -0.140 RESID 50 (E): H 7.575 7.575 8.662 -1.087 RESID 51 (K): N 117.053 117.053 118.547 -1.494 RESID 51 (K): HA 4.130 4.130 4.070 0.060 RESID 51 (K): C 176.956 176.956 177.858 -0.902 RESID 51 (K): CA 56.660 56.660 58.051 -1.391 RESID 51 (K): CB 32.660 32.660 32.808 -0.148 RESID 51 (K): H 7.490 7.490 7.441 0.049 RESID 52 (L): N 119.460 119.460 119.759 -0.299 RESID 52 (L): HA 4.122 4.122 4.028 0.094 RESID 52 (L): C 176.645 176.645 175.816 0.829 RESID 52 (L): CA 56.660 56.660 56.095 0.565 RESID 52 (L): CB 42.700 42.700 42.411 0.289 RESID 52 (L): H 7.470 7.470 7.982 -0.512 RESID 55 (K): C 175.670 175.670 174.751 0.919 RESID 56 (K): N 122.430 122.430 120.408 2.022 RESID 56 (K): HA 4.030 4.030 4.157 -0.127 RESID 56 (K): C 172.850 172.850 175.340 -2.490 RESID 56 (K): CA 54.530 54.530 55.655 -1.125 RESID 56 (K): CB 34.440 34.440 32.899 1.541 RESID 56 (K): H 7.245 7.245 7.797 -0.552 RESID 57 (D): N 118.867 118.867 122.848 -3.981 RESID 57 (D): HA 4.530 4.530 4.263 0.267 RESID 57 (D): C 176.710 176.710 175.047 1.663 RESID 57 (D): CA 52.500 52.500 52.789 -0.289 RESID 57 (D): CB 40.320 40.320 42.967 -2.647 RESID 57 (D): H 7.867 7.867 8.359 -0.492 RESID 58 (W): N 128.827 128.827 120.087 8.740 RESID 58 (W): HA 4.540 4.540 4.752 -0.212 RESID 58 (W): C 178.390 178.390 176.259 2.131 RESID 58 (W): CA 52.860 52.860 57.948 -5.088 RESID 58 (W): CB 29.420 29.420 28.967 0.453 RESID 58 (W): H 8.790 8.790 7.948 0.842 RESID 59 (S): N 117.724 117.724 115.227 2.497 RESID 59 (S): HA 4.143 4.143 4.352 -0.209 RESID 59 (S): C 174.471 174.471 174.353 0.118 RESID 59 (S): CA 62.350 62.350 59.916 2.434 RESID 59 (S): CB 63.110 63.110 63.201 -0.091 RESID 59 (S): H 8.637 8.637 8.188 0.449 RESID 60 (D): N 121.042 121.042 120.422 0.620 RESID 60 (D): C 176.206 176.206 175.589 0.617 RESID 60 (D): CB 42.560 42.560 41.143 1.417 RESID 60 (D): H 8.895 8.895 8.035 0.860 RESID 61 (H): N 121.519 121.519 115.777 5.742 RESID 61 (H): HA 4.490 4.490 4.253 0.237 RESID 61 (H): C 174.546 174.546 173.884 0.662 RESID 61 (H): CA 57.940 57.940 55.672 2.268 RESID 61 (H): CB 39.410 39.410 30.692 8.718 RESID 61 (H): H 7.958 7.958 6.940 1.018 RESID 62 (A): N 122.256 122.256 119.501 2.755 RESID 62 (A): C 175.294 175.294 174.671 0.623 RESID 62 (A): CB 22.470 22.470 22.391 0.079 RESID 62 (A): H 8.575 8.575 8.155 0.420 RESID 63 (L): N 118.904 118.904 120.607 -1.703 RESID 63 (L): HA 5.654 5.654 4.915 0.739 RESID 63 (L): C 174.445 174.445 176.516 -2.071 RESID 63 (L): CA 53.930 53.930 53.066 0.864 RESID 63 (L): CB 44.300 44.300 42.834 1.466 RESID 63 (L): H 9.150 9.150 8.635 0.515 RESID 64 (W): N 125.367 125.367 126.893 -1.526 RESID 64 (W): C 174.010 174.010 175.168 -1.158 RESID 64 (W): CB 32.210 32.210 30.909 1.301 RESID 64 (W): H 9.590 9.590 8.634 0.956 RESID 65 (W): N 129.982 129.982 129.886 0.096 RESID 65 (W): HA 4.980 4.980 4.923 0.057 RESID 65 (W): C 174.335 174.335 176.390 -2.055 RESID 65 (W): CA 51.440 51.440 54.289 -2.849 RESID 65 (W): CB 30.490 30.490 29.716 0.774 RESID 65 (W): H 8.277 8.277 9.232 -0.955 RESID 66 (E): N 129.112 129.112 128.039 1.073 RESID 66 (E): HA 3.300 3.300 3.889 -0.589 RESID 66 (E): C 178.595 178.595 177.602 0.993 RESID 66 (E): CA 59.920 59.920 59.382 0.538 RESID 66 (E): CB 29.060 29.060 29.131 -0.071 RESID 66 (E): H 8.969 8.969 9.014 -0.045 RESID 67 (K): N 117.492 117.492 120.296 -2.804 RESID 67 (K): HA 3.702 3.702 3.845 -0.143 RESID 67 (K): C 176.361 176.361 177.567 -1.206 RESID 67 (K): CA 58.660 58.660 59.134 -0.474 RESID 67 (K): CB 32.020 32.020 31.644 0.376 RESID 67 (K): H 7.860 7.860 8.427 -0.567 RESID 68 (K): N 121.233 121.233 115.443 5.790 RESID 68 (K): HA 3.935 3.935 4.030 -0.095 RESID 68 (K): C 174.183 174.183 176.142 -1.959 RESID 68 (K): CA 53.400 53.400 54.902 -1.502 RESID 68 (K): CB 32.200 32.200 31.735 0.465 RESID 68 (K): H 7.500 7.500 7.334 0.166 RESID 69 (R): N 121.125 121.125 116.838 4.287 RESID 69 (R): HA 2.890 2.890 4.393 -1.503 RESID 69 (R): C 173.984 173.984 175.632 -1.648 RESID 69 (R): CA 56.316 56.316 57.322 -1.006 RESID 69 (R): CB 27.090 27.090 27.478 -0.388 RESID 69 (R): H 7.500 7.500 8.345 -0.845 RESID 70 (T): N 110.478 110.478 112.397 -1.919 RESID 70 (T): HA 4.650 4.650 3.981 0.669 RESID 70 (T): C 171.846 171.846 172.825 -0.979 RESID 70 (T): CA 61.630 61.630 59.377 2.253 RESID 70 (T): CB 72.210 72.210 70.832 1.378 RESID 70 (T): H 6.280 6.280 7.474 -1.194 RESID 71 (W): N 127.244 127.244 123.251 3.993 RESID 71 (W): HA 4.750 4.750 5.248 -0.498 RESID 71 (W): C 177.303 177.303 176.131 1.172 RESID 71 (W): CA 56.240 56.240 54.978 1.262 RESID 71 (W): CB 30.500 30.500 30.442 0.058 RESID 71 (W): H 8.795 8.795 7.212 1.583 RESID 72 (L): N 125.202 125.202 122.302 2.900 RESID 72 (L): HA 4.500 4.500 4.681 -0.181 RESID 72 (L): C 175.667 175.667 176.491 -0.824 RESID 72 (L): CA 52.510 52.510 54.235 -1.725 RESID 72 (L): CB 38.240 38.240 40.970 -2.730 RESID 72 (L): H 9.175 9.175 8.083 1.092 RESID 73 (L): N 119.170 119.170 123.071 -3.901 RESID 73 (L): HA 4.380 4.380 4.551 -0.171 RESID 73 (L): C 178.139 178.139 176.791 1.348 RESID 73 (L): CA 54.700 54.700 55.294 -0.593 RESID 73 (L): CB 42.170 42.170 42.992 -0.822 RESID 73 (L): H 7.280 7.280 8.420 -1.140 RESID 74 (K): N 119.766 119.766 118.054 1.712 RESID 74 (K): HA 4.435 4.435 4.402 0.033 RESID 74 (K): C 176.601 176.601 176.979 -0.378 RESID 74 (K): CA 54.660 54.660 56.423 -1.763 RESID 74 (K): CB 28.540 28.540 33.619 -5.079 RESID 74 (K): H 7.865 7.865 7.703 0.162 RESID 75 (T): N 115.636 115.636 115.700 -0.064 RESID 75 (T): HA 3.800 3.800 4.313 -0.513 RESID 75 (T): C 174.806 174.806 175.378 -0.572 RESID 75 (T): CA 64.650 64.650 65.224 -0.574 RESID 75 (T): CB 68.260 68.260 68.795 -0.535 RESID 75 (T): H 7.910 7.910 8.755 -0.845 RESID 76 (H): N 116.767 116.767 120.331 -3.564 RESID 76 (H): C 176.370 176.370 175.010 1.360 RESID 76 (H): CB 30.210 30.210 29.357 0.853 RESID 76 (H): H 8.965 8.965 8.619 0.346 RESID 77 (W): N 123.905 123.905 119.060 4.845 RESID 77 (W): C 175.584 175.584 175.438 0.146 RESID 77 (W): CB 30.390 30.390 28.783 1.607 RESID 77 (W): H 7.635 7.635 7.441 0.194 RESID 78 (T): N 108.440 108.440 116.193 -7.753 RESID 78 (T): HA 4.900 4.900 4.198 0.702 RESID 78 (T): C 175.691 175.691 175.932 -0.241 RESID 78 (T): CA 59.500 59.500 63.269 -3.769 RESID 78 (T): CB 70.600 70.600 69.475 1.125 RESID 78 (T): H 7.030 7.030 7.654 -0.624 RESID 79 (L): N 119.766 119.766 120.803 -1.037 RESID 79 (L): HA 4.040 4.040 4.165 -0.125 RESID 79 (L): C 179.734 179.734 179.388 0.346 RESID 79 (L): CA 58.750 58.750 57.966 0.784 RESID 79 (L): CB 40.450 40.450 40.209 0.242 RESID 79 (L): H 8.045 8.045 8.835 -0.790 RESID 80 (D): N 118.407 118.407 118.864 -0.457 RESID 80 (D): HA 4.440 4.440 4.367 0.073 RESID 80 (D): C 179.152 179.152 178.169 0.983 RESID 80 (D): CA 57.320 57.320 57.009 0.311 RESID 80 (D): CB 40.320 40.320 40.595 -0.275 RESID 80 (D): H 8.935 8.935 8.819 0.116 RESID 81 (K): N 123.300 123.300 118.646 4.654 RESID 81 (K): HA 3.700 3.700 3.825 -0.125 RESID 81 (K): C 178.721 178.721 177.995 0.726 RESID 81 (K): CA 59.020 59.020 58.925 0.095 RESID 81 (K): CB 31.640 31.640 31.882 -0.242 RESID 81 (K): H 8.055 8.055 8.121 -0.066 RESID 82 (Y): N 115.690 115.690 117.205 -1.515 RESID 82 (Y): HA 4.580 4.580 4.612 -0.032 RESID 82 (Y): C 176.164 176.164 175.824 0.340 RESID 82 (Y): CA 61.750 61.750 59.400 2.350 RESID 82 (Y): CB 40.750 40.750 39.274 1.476 RESID 82 (Y): H 7.730 7.730 7.675 0.055 RESID 83 (G): N 108.212 108.212 106.933 1.279 RESID 83 (G): C 174.555 174.555 174.468 0.087 RESID 83 (G): CA 45.510 45.510 44.932 0.578 RESID 83 (G): H 8.030 8.030 7.478 0.552 RESID 84 (I): N 122.960 122.960 120.275 2.685 RESID 84 (I): HA 3.370 3.370 4.236 -0.866 RESID 84 (I): C 173.611 173.611 175.117 -1.506 RESID 84 (I): CA 61.700 61.700 61.044 0.656 RESID 84 (I): CB 37.610 37.610 39.351 -1.741 RESID 84 (I): H 7.850 7.850 7.917 -0.067 RESID 85 (Q): N 125.429 125.429 123.707 1.722 RESID 85 (Q): HA 3.880 3.880 3.912 -0.032 RESID 85 (Q): C 174.756 174.756 175.085 -0.329 RESID 85 (Q): CA 53.720 53.720 54.841 -1.121 RESID 85 (Q): CB 31.150 31.150 30.769 0.381 RESID 85 (Q): H 7.700 7.700 8.158 -0.458 RESID 86 (A): N 118.217 118.217 120.896 -2.679 RESID 86 (A): HA 3.800 3.800 4.287 -0.487 RESID 86 (A): C 177.201 177.201 177.353 -0.152 RESID 86 (A): CA 54.080 54.080 53.193 0.887 RESID 86 (A): CB 18.410 18.410 18.746 -0.336 RESID 86 (A): H 6.886 6.886 8.097 -1.211 RESID 87 (D): N 113.647 113.647 117.522 -3.875 RESID 87 (D): HA 4.420 4.420 4.527 -0.107 RESID 87 (D): C 176.218 176.218 175.224 0.994 RESID 87 (D): CA 54.060 54.060 53.858 0.202 RESID 87 (D): CB 39.600 39.600 41.010 -1.410 RESID 87 (D): H 8.223 8.223 8.006 0.217 RESID 88 (A): N 124.145 124.145 122.929 1.216 RESID 88 (A): HA 4.306 4.306 4.559 -0.253 RESID 88 (A): C 176.630 176.630 176.197 0.433 RESID 88 (A): CA 53.320 53.320 51.576 1.744 RESID 88 (A): CB 20.020 20.020 19.555 0.465 RESID 88 (A): H 7.941 7.941 7.108 0.833 RESID 89 (K): N 120.897 120.897 126.359 -5.462 RESID 89 (K): HA 4.826 4.826 4.812 0.014 RESID 89 (K): C 176.161 176.161 176.182 -0.021 RESID 89 (K): CA 54.736 54.736 55.100 -0.364 RESID 89 (K): CB 32.390 32.390 32.355 0.035 RESID 89 (K): H 8.500 8.500 8.589 -0.089 RESID 90 (L): N 122.960 122.960 124.140 -1.180 RESID 90 (L): HA 5.075 5.075 4.430 0.645 RESID 90 (L): C 176.394 176.394 177.264 -0.870 RESID 90 (L): CA 53.060 53.060 54.639 -1.579 RESID 90 (L): CB 44.850 44.850 42.974 1.876 RESID 90 (L): H 8.566 8.566 8.864 -0.298 RESID 91 (Q): N 119.538 119.538 116.033 3.505 RESID 91 (Q): HA 5.710 5.710 4.912 0.798 RESID 91 (Q): C 174.144 174.144 174.666 -0.522 RESID 91 (Q): CA 54.360 54.360 54.750 -0.390 RESID 91 (Q): CB 32.290 32.290 32.955 -0.665 RESID 91 (Q): H 9.060 9.060 8.138 0.922 RESID 92 (F): N 125.674 125.674 120.475 5.199 RESID 92 (F): HA 5.700 5.700 5.338 0.362 RESID 92 (F): C 174.537 174.537 174.093 0.444 RESID 92 (F): CA 54.190 54.190 56.584 -2.394 RESID 92 (F): CB 41.080 41.080 43.680 -2.600 RESID 92 (F): H 9.290 9.290 9.718 -0.428 RESID 93 (T): N 124.543 124.543 117.848 6.695 RESID 93 (T): HA 5.100 5.100 4.908 0.192 RESID 93 (T): C 180.164 180.164 171.741 8.423 RESID 93 (T): CA 58.830 58.830 58.851 -0.021 RESID 93 (T): CB 73.610 73.610 71.119 2.491 RESID 93 (T): H 8.945 8.945 8.649 0.296 N HA C CA CB H RESID 3 (L): -1.157 0.019 -0.386 -1.022 -0.190 -0.653 RESID 4 (D): 4.054 -0.083 -1.083 -0.182 0.024 -0.346 RESID 5 (G): -0.436 ----- -1.857 -0.460 ----- -0.391 RESID 6 (I): 4.617 0.573 -0.937 -1.598 0.941 0.002 RESID 7 (R): 5.309 -0.072 -0.545 -2.101 0.572 0.736 RESID 8 (M): 8.633 -0.792 0.284 1.437 -0.818 0.952 RESID 9 (P): ----- -0.044 -0.054 -1.096 0.528 ----- RESID 10 (D): 1.526 -0.177 -0.049 -0.241 0.614 -0.129 RESID 11 (G): 2.577 ----- -1.289 0.124 ----- 0.747 RESID 12 (C): -4.278 0.165 -1.039 -2.911 0.813 -0.567 RESID 13 (Y): -0.396 -0.019 2.329 1.277 1.367 0.354 RESID 14 (A): -4.175 0.426 0.246 -0.831 1.019 0.554 RESID 15 (D): -5.364 -0.127 -1.447 -1.564 -0.848 -0.617 RESID 16 (G): -0.573 ----- 1.143 -1.347 ----- 0.132 RESID 17 (T): 2.174 0.153 0.530 0.582 0.981 0.286 RESID 18 (W): -4.287 0.017 0.342 -1.869 0.292 0.903 RESID 19 (E): -1.274 0.001 0.186 0.895 -0.961 0.233 RESID 20 (L): 7.074 0.118 -0.279 -0.244 -1.459 0.193 RESID 21 (S): 4.275 -0.180 0.607 1.188 -0.685 0.196 RESID 22 (V): 2.917 -0.096 -1.007 -0.194 -1.608 0.538 RESID 23 (H): 3.153 0.428 0.620 -0.192 -2.338 0.288 RESID 24 (V): 4.991 0.474 1.203 -5.707 -1.316 0.370 RESID 25 (T): 2.399 -0.482 1.233 3.225 -0.985 -0.327 RESID 27 (V): 2.622 0.365 ----- -7.977 -5.935 -0.482 RESID 28 (N): 0.930 -0.218 ----- -0.343 -0.843 -0.582 RESID 29 (R): -4.447 0.089 -0.879 -0.825 3.123 -1.279 RESID 30 (D): 6.043 0.784 0.634 0.443 -0.735 0.404 RESID 31 (V): 5.181 -0.212 -0.257 0.827 -1.543 1.218 RESID 32 (T): 5.901 0.158 0.493 0.348 -0.948 0.285 RESID 33 (L): 2.020 -0.035 -1.031 -1.125 1.065 0.628 RESID 34 (R): -2.030 -0.015 1.328 0.035 -0.100 -0.394 RESID 35 (V): -2.754 0.013 -0.327 -1.387 0.574 0.896 RESID 36 (T): -3.398 2.108 -0.182 -0.096 0.308 -1.490 RESID 37 (G): -0.696 ----- -1.193 0.084 ----- 0.445 RESID 38 (E): -3.765 -0.061 -0.529 -0.569 0.843 0.164 RESID 39 (V): -0.527 -0.194 -0.623 1.927 -1.536 -0.224 RESID 40 (H): -2.477 0.601 0.874 -1.488 -0.507 -0.101 RESID 41 (I): -0.435 -0.272 1.246 -3.123 -3.660 0.415 RESID 42 (G): 2.242 ----- 0.121 -0.976 ----- 1.000 RESID 43 (G): 0.335 ----- 0.315 1.250 ----- -1.300 RESID 44 (V): -1.622 -0.558 -1.084 -0.051 -1.080 -0.838 RESID 45 (M): -1.720 -0.528 -1.189 0.355 1.012 0.107 RESID 46 (L): -3.028 -0.095 -0.266 0.575 0.735 -0.188 RESID 47 (K): -0.907 -0.162 -0.631 -1.131 0.261 -0.873 RESID 48 (L): -1.192 -0.691 -0.403 0.112 -0.552 0.095 RESID 49 (V): -3.023 -0.658 0.328 -0.244 0.001 -1.307 RESID 50 (E): 0.770 -0.137 0.136 -0.287 -0.140 -1.087 RESID 51 (K): -1.494 0.060 -0.902 -1.391 -0.148 0.049 RESID 52 (L): -0.299 0.094 0.829 0.565 0.289 -0.512 RESID 55 (K): ----- ----- 0.919 ----- ----- ----- RESID 56 (K): 2.022 -0.127 -2.490 -1.125 1.541 -0.552 RESID 57 (D): -3.981 0.267 1.663 -0.289 -2.647 -0.492 RESID 58 (W): 8.740 -0.212 2.131 -5.088 0.453 0.842 RESID 59 (S): 2.497 -0.209 0.118 2.434 -0.091 0.449 RESID 60 (D): 0.620 ----- 0.617 ----- 1.417 0.860 RESID 61 (H): 5.742 0.237 0.662 2.268 8.718 1.018 RESID 62 (A): 2.755 ----- 0.623 ----- 0.079 0.420 RESID 63 (L): -1.703 0.739 -2.071 0.864 1.466 0.515 RESID 64 (W): -1.526 ----- -1.158 ----- 1.301 0.956 RESID 65 (W): 0.096 0.057 -2.055 -2.849 0.774 -0.955 RESID 66 (E): 1.073 -0.589 0.993 0.538 -0.071 -0.045 RESID 67 (K): -2.804 -0.143 -1.206 -0.474 0.376 -0.567 RESID 68 (K): 5.790 -0.095 -1.959 -1.502 0.465 0.166 RESID 69 (R): 4.287 -1.503 -1.648 -1.006 -0.388 -0.845 RESID 70 (T): -1.919 0.669 -0.979 2.253 1.378 -1.194 RESID 71 (W): 3.993 -0.498 1.172 1.262 0.058 1.583 RESID 72 (L): 2.900 -0.181 -0.824 -1.725 -2.730 1.092 RESID 73 (L): -3.901 -0.171 1.348 -0.593 -0.822 -1.140 RESID 74 (K): 1.712 0.033 -0.378 -1.763 -5.079 0.162 RESID 75 (T): -0.064 -0.513 -0.572 -0.574 -0.535 -0.845 RESID 76 (H): -3.564 ----- 1.360 ----- 0.853 0.346 RESID 77 (W): 4.845 ----- 0.146 ----- 1.607 0.194 RESID 78 (T): -7.753 0.702 -0.241 -3.769 1.125 -0.624 RESID 79 (L): -1.037 -0.125 0.346 0.784 0.242 -0.790 RESID 80 (D): -0.457 0.073 0.983 0.311 -0.275 0.116 RESID 81 (K): 4.654 -0.125 0.726 0.095 -0.242 -0.066 RESID 82 (Y): -1.515 -0.032 0.340 2.350 1.476 0.055 RESID 83 (G): 1.279 ----- 0.087 0.578 ----- 0.552 RESID 84 (I): 2.685 -0.866 -1.506 0.656 -1.741 -0.067 RESID 85 (Q): 1.722 -0.032 -0.329 -1.121 0.381 -0.458 RESID 86 (A): -2.679 -0.487 -0.152 0.887 -0.336 -1.211 RESID 87 (D): -3.875 -0.107 0.994 0.202 -1.410 0.217 RESID 88 (A): 1.216 -0.253 0.433 1.744 0.465 0.833 RESID 89 (K): -5.462 0.014 -0.021 -0.364 0.035 -0.089 RESID 90 (L): -1.180 0.645 -0.870 -1.579 1.876 -0.298 RESID 91 (Q): 3.505 0.798 -0.522 -0.390 -0.665 0.922 RESID 92 (F): 5.199 0.362 0.444 -2.394 -2.600 -0.428 RESID 93 (T): 6.695 0.192 8.423 -0.021 2.491 0.296 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 87 Average Difference: -0.643 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 88 Average Difference: 0.005 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 87 Average Difference: -0.026 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 83 Average Difference: 0.442 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 81 Average Difference: 0.066 +/- 1.773 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 87 Average Difference: 0.008 +/- 0.680 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.488 1.848 RESID 2 (A): HA 4.210 4.210 4.121 0.089 RESID 2 (A): C 177.598 177.598 176.810 0.788 RESID 2 (A): CA 52.440 52.440 51.956 0.484 RESID 2 (A): CB 19.030 19.030 18.098 0.932 RESID 2 (A): H 8.018 8.018 8.245 -0.227 RESID 3 (L): N 121.125 121.125 120.470 0.655 RESID 3 (L): HA 4.210 4.210 3.999 0.211 RESID 3 (L): C 177.094 177.094 177.874 -0.780 RESID 3 (L): CA 55.320 55.320 56.579 -1.259 RESID 3 (L): CB 42.170 42.170 41.976 0.194 RESID 3 (L): H 8.057 8.057 8.325 -0.268 RESID 4 (D): N 119.766 119.766 117.173 2.593 RESID 4 (D): HA 4.475 4.475 4.585 -0.110 RESID 4 (D): C 176.509 176.509 177.118 -0.609 RESID 4 (D): CA 54.550 54.550 54.911 -0.361 RESID 4 (D): CB 40.950 40.950 42.107 -1.157 RESID 4 (D): H 8.145 8.145 8.154 -0.009 RESID 5 (G): N 108.440 108.440 106.600 1.840 RESID 5 (G): C 173.692 173.692 173.926 -0.234 RESID 5 (G): CA 45.310 45.310 45.512 -0.202 RESID 5 (G): H 8.110 8.110 8.450 -0.340 RESID 6 (I): N 119.766 119.766 121.339 -1.573 RESID 6 (I): HA 4.100 4.100 4.538 -0.438 RESID 6 (I): C 175.525 175.525 175.300 0.225 RESID 6 (I): CA 60.710 60.710 59.937 0.773 RESID 6 (I): CB 38.430 38.430 39.407 -0.977 RESID 6 (I): H 7.790 7.790 7.609 0.181 RESID 7 (R): N 125.657 125.657 118.040 7.617 RESID 7 (R): HA 4.210 4.210 4.331 -0.121 RESID 7 (R): C 175.810 175.810 175.173 0.637 RESID 7 (R): CA 55.640 55.640 56.505 -0.865 RESID 7 (R): CB 30.990 30.990 31.992 -1.002 RESID 7 (R): H 8.410 8.410 8.394 0.016 RESID 8 (M): N 123.598 123.598 117.454 6.144 RESID 8 (M): HA 4.210 4.210 4.926 -0.716 RESID 8 (M): C 174.950 174.950 174.851 0.099 RESID 8 (M): CA 55.330 55.330 53.998 1.332 RESID 8 (M): CB 31.730 31.730 31.863 -0.133 RESID 8 (M): H 8.495 8.495 7.566 0.929 RESID 9 (P): HA 4.290 4.290 4.413 -0.123 RESID 9 (P): C 176.228 176.228 175.945 0.283 RESID 9 (P): CA 63.370 63.370 64.350 -0.981 RESID 9 (P): CB 31.820 31.820 30.180 1.639 RESID 10 (D): N 117.952 117.952 116.481 1.471 RESID 10 (D): HA 4.420 4.420 4.719 -0.299 RESID 10 (D): C 176.714 176.714 176.163 0.551 RESID 10 (D): CA 54.130 54.130 52.923 1.207 RESID 10 (D): CB 40.430 40.430 41.700 -1.270 RESID 10 (D): H 8.076 8.076 8.324 -0.248 RESID 11 (G): N 108.663 108.663 106.193 2.470 RESID 11 (G): C 173.819 173.819 174.671 -0.852 RESID 11 (G): CA 45.300 45.300 45.807 -0.507 RESID 11 (G): H 8.255 8.255 7.748 0.507 RESID 12 (C): N 118.179 118.179 121.035 -2.856 RESID 12 (C): HA 4.550 4.550 4.175 0.375 RESID 12 (C): C 174.073 174.073 175.012 -0.939 RESID 12 (C): CA 58.420 58.420 60.779 -2.359 RESID 12 (C): CB 28.400 28.400 27.075 1.325 RESID 12 (C): H 7.850 7.850 8.415 -0.565 RESID 13 (Y): N 120.897 120.897 120.061 0.836 RESID 13 (Y): HA 4.550 4.550 4.421 0.129 RESID 13 (Y): C 176.748 176.748 175.972 0.776 RESID 13 (Y): CA 58.470 58.470 58.774 -0.304 RESID 13 (Y): CB 39.210 39.210 39.009 0.201 RESID 13 (Y): H 8.550 8.550 7.930 0.620 RESID 14 (A): N 124.750 124.750 122.933 1.817 RESID 14 (A): HA 4.190 4.190 4.189 0.001 RESID 14 (A): C 177.181 177.181 178.161 -0.980 RESID 14 (A): CA 53.530 53.530 53.423 0.107 RESID 14 (A): CB 18.630 18.630 19.508 -0.878 RESID 14 (A): H 8.615 8.615 8.571 0.044 RESID 15 (D): N 117.500 117.500 118.788 -1.288 RESID 15 (D): HA 4.480 4.480 4.617 -0.137 RESID 15 (D): C 176.708 176.708 177.846 -1.138 RESID 15 (D): CA 53.500 53.500 54.787 -1.287 RESID 15 (D): CB 40.730 40.730 41.190 -0.460 RESID 15 (D): H 7.960 7.960 8.502 -0.542 RESID 16 (G): N 108.891 108.891 108.241 0.650 RESID 16 (G): C 174.373 174.373 173.652 0.721 RESID 16 (G): CA 45.370 45.370 46.248 -0.878 RESID 16 (G): H 8.344 8.344 8.499 -0.155 RESID 17 (T): N 110.929 110.929 107.871 3.058 RESID 17 (T): HA 4.640 4.640 4.556 0.084 RESID 17 (T): C 173.620 173.620 172.995 0.625 RESID 17 (T): CA 60.540 60.540 60.105 0.435 RESID 17 (T): CB 72.100 72.100 71.058 1.042 RESID 17 (T): H 7.850 7.850 7.254 0.596 RESID 18 (W): N 117.728 117.728 118.058 -0.330 RESID 18 (W): HA 4.945 4.945 4.977 -0.032 RESID 18 (W): C 174.164 174.164 174.154 0.010 RESID 18 (W): CA 54.620 54.620 56.180 -1.560 RESID 18 (W): CB 30.650 30.650 30.352 0.298 RESID 18 (W): H 8.640 8.640 7.435 1.205 RESID 19 (E): N 117.728 117.728 118.124 -0.396 RESID 19 (E): HA 4.851 4.851 4.746 0.105 RESID 19 (E): C 174.786 174.786 174.578 0.208 RESID 19 (E): CA 55.710 55.710 54.781 0.929 RESID 19 (E): CB 31.500 31.500 32.332 -0.832 RESID 19 (E): H 8.744 8.744 8.462 0.282 RESID 20 (L): N 126.668 126.668 119.313 7.355 RESID 20 (L): HA 4.880 4.880 4.725 0.155 RESID 20 (L): C 175.123 175.123 175.224 -0.101 RESID 20 (L): CA 53.252 53.252 53.560 -0.308 RESID 20 (L): CB 45.280 45.280 46.773 -1.493 RESID 20 (L): H 8.980 8.980 8.789 0.191 RESID 21 (S): N 121.804 121.804 116.767 5.037 RESID 21 (S): HA 4.894 4.894 4.750 0.144 RESID 21 (S): C 173.483 173.483 172.738 0.745 RESID 21 (S): CA 57.880 57.880 56.791 1.089 RESID 21 (S): CB 63.920 63.920 64.653 -0.733 RESID 21 (S): H 8.785 8.785 8.327 0.458 RESID 22 (V): N 125.881 125.881 123.681 2.200 RESID 22 (V): HA 4.370 4.370 4.387 -0.017 RESID 22 (V): C 173.953 173.953 175.005 -1.052 RESID 22 (V): CA 60.440 60.440 60.474 -0.034 RESID 22 (V): CB 34.350 34.350 36.303 -1.953 RESID 22 (V): H 8.865 8.865 8.338 0.527 RESID 23 (H): N 126.560 126.560 123.048 3.512 RESID 23 (H): HA 5.220 5.220 4.794 0.426 RESID 23 (H): C 174.596 174.596 174.469 0.127 RESID 23 (H): CA 55.250 55.250 55.254 -0.004 RESID 23 (H): CB 30.550 30.550 32.550 -2.000 RESID 23 (H): H 8.810 8.810 8.434 0.376 RESID 24 (V): N 130.587 130.587 128.153 2.434 RESID 24 (V): HA 5.230 5.230 4.447 0.783 RESID 24 (V): C 177.426 177.426 175.465 1.961 RESID 24 (V): CA 55.530 55.530 62.139 -6.609 RESID 24 (V): CB 31.040 31.040 31.206 -0.166 RESID 24 (V): H 9.043 9.043 8.800 0.243 RESID 25 (T): N 122.484 122.484 119.777 2.707 RESID 25 (T): HA 3.970 3.970 4.486 -0.516 RESID 25 (T): C 177.437 177.437 175.459 1.978 RESID 25 (T): CA 66.470 66.470 61.784 4.686 RESID 25 (T): CB 68.220 68.220 70.096 -1.876 RESID 25 (T): H 8.245 8.245 8.579 -0.334 RESID 27 (V): N 114.090 114.090 116.971 -2.881 RESID 27 (V): HA 4.500 4.500 4.159 0.341 RESID 27 (V): CA 54.220 54.220 62.884 -8.664 RESID 27 (V): CB 27.060 27.060 33.653 -6.593 RESID 27 (V): H 6.977 6.977 7.340 -0.363 RESID 28 (N): N 116.829 116.829 116.720 0.109 RESID 28 (N): HA 4.299 4.299 4.498 -0.199 RESID 28 (N): CA 53.650 53.650 54.313 -0.663 RESID 28 (N): CB 37.110 37.110 38.204 -1.094 RESID 28 (N): H 7.897 7.897 8.516 -0.619 RESID 29 (R): N 114.310 114.310 116.885 -2.575 RESID 29 (R): HA 4.700 4.700 4.732 -0.032 RESID 29 (R): C 173.347 173.347 174.073 -0.726 RESID 29 (R): CA 54.900 54.900 54.813 0.087 RESID 29 (R): CB 34.700 34.700 32.402 2.298 RESID 29 (R): H 6.787 6.787 7.692 -0.905 RESID 30 (D): N 124.071 124.071 117.566 6.505 RESID 30 (D): HA 5.475 5.475 4.776 0.699 RESID 30 (D): C 175.354 175.354 174.651 0.703 RESID 30 (D): CA 53.660 53.660 53.374 0.286 RESID 30 (D): CB 42.260 42.260 42.505 -0.245 RESID 30 (D): H 8.760 8.760 8.441 0.320 RESID 31 (V): N 123.300 123.300 118.307 4.993 RESID 31 (V): HA 4.270 4.270 4.563 -0.293 RESID 31 (V): C 174.203 174.203 174.261 -0.058 RESID 31 (V): CA 60.700 60.700 60.335 0.365 RESID 31 (V): CB 34.620 34.620 36.242 -1.622 RESID 31 (V): H 9.187 9.187 7.960 1.227 RESID 32 (T): N 119.766 119.766 113.509 6.257 RESID 32 (T): HA 5.095 5.095 4.827 0.268 RESID 32 (T): C 173.547 173.547 173.111 0.436 RESID 32 (T): CA 60.550 60.550 60.005 0.545 RESID 32 (T): CB 70.170 70.170 71.022 -0.852 RESID 32 (T): H 8.360 8.360 8.111 0.249 RESID 33 (L): N 124.522 124.522 122.670 1.852 RESID 33 (L): HA 4.590 4.590 4.626 -0.036 RESID 33 (L): C 174.691 174.691 175.802 -1.111 RESID 33 (L): CA 52.580 52.580 53.720 -1.140 RESID 33 (L): CB 45.410 45.410 44.329 1.081 RESID 33 (L): H 8.750 8.750 8.148 0.602 RESID 34 (R): N 122.712 122.712 124.426 -1.714 RESID 34 (R): HA 4.680 4.680 4.663 0.017 RESID 34 (R): C 175.700 175.700 174.398 1.302 RESID 34 (R): CA 55.420 55.420 55.365 0.055 RESID 34 (R): CB 29.500 29.500 29.669 -0.169 RESID 34 (R): H 8.345 8.345 8.708 -0.363 RESID 35 (V): N 117.728 117.728 117.881 -0.153 RESID 35 (V): HA 4.465 4.465 4.392 0.073 RESID 35 (V): C 173.184 173.184 173.520 -0.336 RESID 35 (V): CA 58.670 58.670 59.499 -0.829 RESID 35 (V): CB 36.050 36.050 35.333 0.717 RESID 35 (V): H 8.640 8.640 7.819 0.821 RESID 36 (T): N 104.359 104.359 109.237 -4.878 RESID 36 (T): HA 4.660 4.660 2.262 2.398 RESID 36 (T): C 174.862 174.862 175.294 -0.432 RESID 36 (T): CA 59.010 59.010 59.431 -0.421 RESID 36 (T): CB 71.570 71.570 71.534 0.036 RESID 36 (T): H 6.220 6.220 7.716 -1.496 RESID 37 (G): N 105.946 105.946 108.401 -2.455 RESID 37 (G): C 173.394 173.394 174.631 -1.237 RESID 37 (G): CA 46.830 46.830 46.954 -0.124 RESID 37 (G): H 9.160 9.160 8.701 0.459 RESID 38 (E): N 113.875 113.875 117.501 -3.626 RESID 38 (E): HA 4.290 4.290 4.242 0.048 RESID 38 (E): C 176.167 176.167 176.652 -0.485 RESID 38 (E): CA 55.500 55.500 56.182 -0.682 RESID 38 (E): CB 30.950 30.950 29.693 1.257 RESID 38 (E): H 7.500 7.500 7.293 0.207 RESID 39 (V): N 121.577 121.577 122.132 -0.555 RESID 39 (V): HA 3.820 3.820 3.894 -0.074 RESID 39 (V): C 174.651 174.651 175.041 -0.390 RESID 39 (V): CA 63.920 63.920 62.212 1.708 RESID 39 (V): CB 31.590 31.590 32.942 -1.352 RESID 39 (V): H 7.260 7.260 7.690 -0.430 RESID 40 (H): N 123.391 123.391 126.460 -3.069 RESID 40 (H): HA 5.212 5.212 4.684 0.528 RESID 40 (H): C 177.440 177.440 176.320 1.120 RESID 40 (H): CA 54.660 54.660 55.641 -0.981 RESID 40 (H): CB 30.910 30.910 30.947 -0.037 RESID 40 (H): H 8.285 8.285 8.384 -0.099 RESID 41 (I): N 124.071 124.071 124.186 -0.115 RESID 41 (I): HA 3.530 3.530 3.803 -0.273 RESID 41 (I): C 178.941 178.941 177.557 1.384 RESID 41 (I): CA 62.330 62.330 65.531 -3.201 RESID 41 (I): CB 34.230 34.230 37.901 -3.671 RESID 41 (I): H 8.863 8.863 8.427 0.436 RESID 42 (G): N 106.853 106.853 104.301 2.552 RESID 42 (G): C 175.669 175.669 175.230 0.439 RESID 42 (G): CA 45.320 45.320 46.110 -0.790 RESID 42 (G): H 9.720 9.720 8.726 0.994 RESID 43 (G): N 109.571 109.571 108.836 0.735 RESID 43 (G): C 175.847 175.847 175.596 0.251 RESID 43 (G): CA 47.000 47.000 45.592 1.408 RESID 43 (G): H 6.950 6.950 8.216 -1.266 RESID 44 (V): N 123.163 123.163 124.894 -1.731 RESID 44 (V): HA 3.115 3.115 3.600 -0.485 RESID 44 (V): C 176.804 176.804 177.960 -1.156 RESID 44 (V): CA 66.660 66.660 67.073 -0.413 RESID 44 (V): CB 30.730 30.730 31.632 -0.902 RESID 44 (V): H 7.860 7.860 8.682 -0.822 RESID 45 (M): N 115.913 115.913 116.924 -1.011 RESID 45 (M): HA 3.410 3.410 3.979 -0.569 RESID 45 (M): C 176.881 176.881 178.506 -1.625 RESID 45 (M): CA 59.830 59.830 59.563 0.267 RESID 45 (M): CB 32.310 32.310 31.894 0.416 RESID 45 (M): H 7.940 7.940 7.695 0.245 RESID 46 (L): N 118.291 118.291 121.703 -3.412 RESID 46 (L): HA 3.940 3.940 4.126 -0.186 RESID 46 (L): C 179.178 179.178 179.240 -0.062 RESID 46 (L): CA 58.500 58.500 58.161 0.339 RESID 46 (L): CB 41.930 41.930 41.220 0.710 RESID 46 (L): H 7.550 7.550 7.743 -0.193 RESID 47 (K): N 118.142 118.142 119.258 -1.116 RESID 47 (K): HA 3.870 3.870 4.039 -0.169 RESID 47 (K): C 178.616 178.616 179.374 -0.758 RESID 47 (K): CA 57.980 57.980 59.240 -1.260 RESID 47 (K): CB 32.320 32.320 32.059 0.261 RESID 47 (K): H 7.665 7.665 8.669 -1.004 RESID 48 (L): N 119.385 119.385 120.259 -0.874 RESID 48 (L): HA 3.570 3.570 4.293 -0.723 RESID 48 (L): C 177.405 177.405 177.943 -0.538 RESID 48 (L): CA 57.790 57.790 57.785 0.005 RESID 48 (L): CB 41.590 41.590 41.843 -0.253 RESID 48 (L): H 7.975 7.975 7.934 0.041 RESID 49 (V): N 116.141 116.141 120.512 -4.371 RESID 49 (V): HA 2.990 2.990 4.172 -1.182 RESID 49 (V): C 178.564 178.564 178.273 0.291 RESID 49 (V): CA 66.310 66.310 66.288 0.022 RESID 49 (V): CB 31.300 31.300 31.736 -0.436 RESID 49 (V): H 7.615 7.615 8.941 -1.326 RESID 50 (E): N 118.631 118.631 117.619 1.012 RESID 50 (E): HA 3.965 3.965 4.127 -0.162 RESID 50 (E): C 178.030 178.030 178.862 -0.832 RESID 50 (E): CA 58.500 58.500 58.816 -0.316 RESID 50 (E): CB 29.610 29.610 29.547 0.063 RESID 50 (E): H 7.575 7.575 8.823 -1.248 RESID 51 (K): N 117.053 117.053 118.385 -1.332 RESID 51 (K): HA 4.130 4.130 4.157 -0.027 RESID 51 (K): C 176.956 176.956 176.815 0.141 RESID 51 (K): CA 56.660 56.660 58.778 -2.118 RESID 51 (K): CB 32.660 32.660 33.557 -0.897 RESID 51 (K): H 7.490 7.490 7.587 -0.097 RESID 52 (L): N 119.460 119.460 113.577 5.883 RESID 52 (L): HA 4.122 4.122 4.713 -0.591 RESID 52 (L): C 176.645 176.645 175.377 1.268 RESID 52 (L): CA 56.660 56.660 55.138 1.522 RESID 52 (L): CB 42.700 42.700 44.598 -1.898 RESID 52 (L): H 7.470 7.470 8.144 -0.674 RESID 55 (K): C 175.670 175.670 175.546 0.124 RESID 56 (K): N 122.430 122.430 118.655 3.775 RESID 56 (K): HA 4.030 4.030 4.054 -0.024 RESID 56 (K): C 172.850 172.850 175.667 -2.817 RESID 56 (K): CA 54.530 54.530 55.928 -1.398 RESID 56 (K): CB 34.440 34.440 33.229 1.211 RESID 56 (K): H 7.245 7.245 7.690 -0.445 RESID 57 (D): N 118.867 118.867 120.944 -2.077 RESID 57 (D): HA 4.530 4.530 3.921 0.609 RESID 57 (D): C 176.710 176.710 175.074 1.636 RESID 57 (D): CA 52.500 52.500 54.814 -2.314 RESID 57 (D): CB 40.320 40.320 41.000 -0.680 RESID 57 (D): H 7.867 7.867 7.961 -0.094 RESID 58 (W): N 128.827 128.827 120.753 8.074 RESID 58 (W): HA 4.540 4.540 4.661 -0.121 RESID 58 (W): C 178.390 178.390 177.145 1.245 RESID 58 (W): CA 52.860 52.860 58.272 -5.412 RESID 58 (W): CB 29.420 29.420 29.117 0.302 RESID 58 (W): H 8.790 8.790 8.024 0.766 RESID 59 (S): N 117.724 117.724 115.037 2.687 RESID 59 (S): HA 4.143 4.143 4.563 -0.420 RESID 59 (S): C 174.471 174.471 175.283 -0.812 RESID 59 (S): CA 62.350 62.350 59.206 3.144 RESID 59 (S): CB 63.110 63.110 62.956 0.153 RESID 59 (S): H 8.637 8.637 8.194 0.443 RESID 60 (D): N 121.042 121.042 119.965 1.077 RESID 60 (D): C 176.206 176.206 176.424 -0.218 RESID 60 (D): CB 42.560 42.560 40.838 1.722 RESID 60 (D): H 8.895 8.895 8.156 0.739 RESID 61 (H): N 121.519 121.519 115.872 5.647 RESID 61 (H): HA 4.490 4.490 4.566 -0.076 RESID 61 (H): C 174.546 174.546 173.779 0.767 RESID 61 (H): CA 57.940 57.940 55.436 2.504 RESID 61 (H): CB 39.410 39.410 30.811 8.600 RESID 61 (H): H 7.958 7.958 7.322 0.636 RESID 62 (A): N 122.256 122.256 119.991 2.265 RESID 62 (A): C 175.294 175.294 175.482 -0.188 RESID 62 (A): CB 22.470 22.470 23.050 -0.580 RESID 62 (A): H 8.575 8.575 8.280 0.295 RESID 63 (L): N 118.904 118.904 120.439 -1.535 RESID 63 (L): HA 5.654 5.654 5.003 0.651 RESID 63 (L): C 174.445 174.445 176.578 -2.133 RESID 63 (L): CA 53.930 53.930 53.167 0.763 RESID 63 (L): CB 44.300 44.300 41.752 2.548 RESID 63 (L): H 9.150 9.150 8.907 0.243 RESID 64 (W): N 125.367 125.367 127.098 -1.731 RESID 64 (W): C 174.010 174.010 175.397 -1.387 RESID 64 (W): CB 32.210 32.210 30.633 1.577 RESID 64 (W): H 9.590 9.590 8.469 1.121 RESID 65 (W): N 129.982 129.982 128.669 1.313 RESID 65 (W): HA 4.980 4.980 4.703 0.277 RESID 65 (W): C 174.335 174.335 176.059 -1.724 RESID 65 (W): CA 51.440 51.440 53.842 -2.402 RESID 65 (W): CB 30.490 30.490 30.355 0.135 RESID 65 (W): H 8.277 8.277 8.430 -0.153 RESID 66 (E): N 129.112 129.112 127.602 1.510 RESID 66 (E): HA 3.300 3.300 3.728 -0.428 RESID 66 (E): C 178.595 178.595 176.934 1.661 RESID 66 (E): CA 59.920 59.920 58.354 1.566 RESID 66 (E): CB 29.060 29.060 29.123 -0.063 RESID 66 (E): H 8.969 8.969 8.529 0.440 RESID 67 (K): N 117.492 117.492 119.359 -1.867 RESID 67 (K): HA 3.702 3.702 3.746 -0.044 RESID 67 (K): C 176.361 176.361 176.703 -0.342 RESID 67 (K): CA 58.660 58.660 58.130 0.530 RESID 67 (K): CB 32.020 32.020 31.605 0.415 RESID 67 (K): H 7.860 7.860 7.899 -0.039 RESID 68 (K): N 121.233 121.233 115.346 5.887 RESID 68 (K): HA 3.935 3.935 4.247 -0.312 RESID 68 (K): C 174.183 174.183 175.266 -1.083 RESID 68 (K): CA 53.400 53.400 55.255 -1.855 RESID 68 (K): CB 32.200 32.200 33.242 -1.042 RESID 68 (K): H 7.500 7.500 6.918 0.582 RESID 69 (R): N 121.125 121.125 116.951 4.174 RESID 69 (R): HA 2.890 2.890 2.943 -0.053 RESID 69 (R): C 173.984 173.984 173.921 0.063 RESID 69 (R): CA 56.316 56.316 56.411 -0.095 RESID 69 (R): CB 27.090 27.090 26.235 0.855 RESID 69 (R): H 7.500 7.500 7.619 -0.119 RESID 70 (T): N 110.478 110.478 113.060 -2.582 RESID 70 (T): HA 4.650 4.650 4.269 0.381 RESID 70 (T): C 171.846 171.846 172.442 -0.596 RESID 70 (T): CA 61.630 61.630 59.823 1.807 RESID 70 (T): CB 72.210 72.210 70.712 1.498 RESID 70 (T): H 6.280 6.280 7.028 -0.748 RESID 71 (W): N 127.244 127.244 118.789 8.455 RESID 71 (W): HA 4.750 4.750 5.711 -0.961 RESID 71 (W): C 177.303 177.303 175.990 1.313 RESID 71 (W): CA 56.240 56.240 55.500 0.740 RESID 71 (W): CB 30.500 30.500 31.820 -1.320 RESID 71 (W): H 8.795 8.795 8.438 0.357 RESID 72 (L): N 125.202 125.202 122.875 2.327 RESID 72 (L): HA 4.500 4.500 4.872 -0.372 RESID 72 (L): C 175.667 175.667 176.490 -0.823 RESID 72 (L): CA 52.510 52.510 54.392 -1.882 RESID 72 (L): CB 38.240 38.240 41.943 -3.703 RESID 72 (L): H 9.175 9.175 8.427 0.749 RESID 73 (L): N 119.170 119.170 124.359 -5.189 RESID 73 (L): HA 4.380 4.380 4.611 -0.231 RESID 73 (L): C 178.139 178.139 176.696 1.443 RESID 73 (L): CA 54.700 54.700 55.091 -0.391 RESID 73 (L): CB 42.170 42.170 42.469 -0.299 RESID 73 (L): H 7.280 7.280 8.697 -1.417 RESID 74 (K): N 119.766 119.766 118.251 1.515 RESID 74 (K): HA 4.435 4.435 4.371 0.064 RESID 74 (K): C 176.601 176.601 177.600 -0.999 RESID 74 (K): CA 54.660 54.660 56.663 -2.003 RESID 74 (K): CB 28.540 28.540 33.189 -4.649 RESID 74 (K): H 7.865 7.865 7.939 -0.074 RESID 75 (T): N 115.636 115.636 115.060 0.576 RESID 75 (T): HA 3.800 3.800 4.360 -0.560 RESID 75 (T): C 174.806 174.806 175.467 -0.661 RESID 75 (T): CA 64.650 64.650 65.157 -0.507 RESID 75 (T): CB 68.260 68.260 68.657 -0.397 RESID 75 (T): H 7.910 7.910 8.767 -0.857 RESID 76 (H): N 116.767 116.767 120.355 -3.588 RESID 76 (H): C 176.370 176.370 175.201 1.169 RESID 76 (H): CB 30.210 30.210 29.435 0.775 RESID 76 (H): H 8.965 8.965 8.512 0.453 RESID 77 (W): N 123.905 123.905 119.500 4.405 RESID 77 (W): C 175.584 175.584 175.382 0.202 RESID 77 (W): CB 30.390 30.390 29.222 1.168 RESID 77 (W): H 7.635 7.635 7.509 0.126 RESID 78 (T): N 108.440 108.440 114.687 -6.247 RESID 78 (T): HA 4.900 4.900 4.189 0.711 RESID 78 (T): C 175.691 175.691 175.604 0.087 RESID 78 (T): CA 59.500 59.500 63.736 -4.236 RESID 78 (T): CB 70.600 70.600 69.531 1.069 RESID 78 (T): H 7.030 7.030 7.648 -0.618 RESID 79 (L): N 119.766 119.766 121.424 -1.658 RESID 79 (L): HA 4.040 4.040 4.061 -0.021 RESID 79 (L): C 179.734 179.734 179.025 0.709 RESID 79 (L): CA 58.750 58.750 59.565 -0.815 RESID 79 (L): CB 40.450 40.450 41.349 -0.899 RESID 79 (L): H 8.045 8.045 8.515 -0.470 RESID 80 (D): N 118.407 118.407 118.840 -0.433 RESID 80 (D): HA 4.440 4.440 4.343 0.097 RESID 80 (D): C 179.152 179.152 178.169 0.983 RESID 80 (D): CA 57.320 57.320 57.125 0.195 RESID 80 (D): CB 40.320 40.320 40.575 -0.255 RESID 80 (D): H 8.935 8.935 8.809 0.126 RESID 81 (K): N 123.300 123.300 119.036 4.264 RESID 81 (K): HA 3.700 3.700 3.856 -0.156 RESID 81 (K): C 178.721 178.721 178.574 0.147 RESID 81 (K): CA 59.020 59.020 58.865 0.155 RESID 81 (K): CB 31.640 31.640 31.887 -0.246 RESID 81 (K): H 8.055 8.055 8.288 -0.233 RESID 82 (Y): N 115.690 115.690 116.278 -0.588 RESID 82 (Y): HA 4.580 4.580 4.546 0.034 RESID 82 (Y): C 176.164 176.164 176.009 0.155 RESID 82 (Y): CA 61.750 61.750 59.287 2.463 RESID 82 (Y): CB 40.750 40.750 39.386 1.364 RESID 82 (Y): H 7.730 7.730 7.716 0.014 RESID 83 (G): N 108.212 108.212 107.546 0.666 RESID 83 (G): C 174.555 174.555 174.346 0.209 RESID 83 (G): CA 45.510 45.510 44.995 0.515 RESID 83 (G): H 8.030 8.030 7.620 0.410 RESID 84 (I): N 122.960 122.960 120.429 2.531 RESID 84 (I): HA 3.370 3.370 4.136 -0.766 RESID 84 (I): C 173.611 173.611 174.892 -1.281 RESID 84 (I): CA 61.700 61.700 61.291 0.409 RESID 84 (I): CB 37.610 37.610 39.156 -1.546 RESID 84 (I): H 7.850 7.850 7.936 -0.086 RESID 85 (Q): N 125.429 125.429 124.037 1.392 RESID 85 (Q): HA 3.880 3.880 3.530 0.350 RESID 85 (Q): C 174.756 174.756 174.984 -0.228 RESID 85 (Q): CA 53.720 53.720 54.579 -0.859 RESID 85 (Q): CB 31.150 31.150 30.851 0.299 RESID 85 (Q): H 7.700 7.700 8.031 -0.331 RESID 86 (A): N 118.217 118.217 120.915 -2.698 RESID 86 (A): HA 3.800 3.800 4.465 -0.665 RESID 86 (A): C 177.201 177.201 177.413 -0.212 RESID 86 (A): CA 54.080 54.080 53.279 0.801 RESID 86 (A): CB 18.410 18.410 18.785 -0.375 RESID 86 (A): H 6.886 6.886 8.122 -1.236 RESID 87 (D): N 113.647 113.647 117.513 -3.866 RESID 87 (D): HA 4.420 4.420 4.524 -0.104 RESID 87 (D): C 176.218 176.218 175.202 1.016 RESID 87 (D): CA 54.060 54.060 53.879 0.181 RESID 87 (D): CB 39.600 39.600 40.971 -1.371 RESID 87 (D): H 8.223 8.223 8.001 0.222 RESID 88 (A): N 124.145 124.145 122.762 1.383 RESID 88 (A): HA 4.306 4.306 4.594 -0.288 RESID 88 (A): C 176.630 176.630 176.278 0.352 RESID 88 (A): CA 53.320 53.320 51.645 1.675 RESID 88 (A): CB 20.020 20.020 19.723 0.297 RESID 88 (A): H 7.941 7.941 7.139 0.802 RESID 89 (K): N 120.897 120.897 126.038 -5.141 RESID 89 (K): HA 4.826 4.826 4.810 0.016 RESID 89 (K): C 176.161 176.161 176.154 0.007 RESID 89 (K): CA 54.736 54.736 55.049 -0.313 RESID 89 (K): CB 32.390 32.390 32.392 -0.001 RESID 89 (K): H 8.500 8.500 8.563 -0.063 RESID 90 (L): N 122.960 122.960 124.671 -1.711 RESID 90 (L): HA 5.075 5.075 4.256 0.819 RESID 90 (L): C 176.394 176.394 176.210 0.184 RESID 90 (L): CA 53.060 53.060 54.580 -1.520 RESID 90 (L): CB 44.850 44.850 43.029 1.821 RESID 90 (L): H 8.566 8.566 8.741 -0.175 RESID 91 (Q): N 119.538 119.538 114.288 5.250 RESID 91 (Q): HA 5.710 5.710 4.830 0.880 RESID 91 (Q): C 174.144 174.144 174.499 -0.355 RESID 91 (Q): CA 54.360 54.360 54.547 -0.188 RESID 91 (Q): CB 32.290 32.290 32.752 -0.462 RESID 91 (Q): H 9.060 9.060 7.829 1.231 RESID 92 (F): N 125.674 125.674 120.131 5.543 RESID 92 (F): HA 5.700 5.700 5.209 0.491 RESID 92 (F): C 174.537 174.537 174.365 0.172 RESID 92 (F): CA 54.190 54.190 55.678 -1.488 RESID 92 (F): CB 41.080 41.080 43.728 -2.648 RESID 92 (F): H 9.290 9.290 9.688 -0.398 RESID 93 (T): N 124.543 124.543 119.285 5.258 RESID 93 (T): HA 5.100 5.100 4.828 0.272 RESID 93 (T): C 180.164 180.164 172.095 8.069 RESID 93 (T): CA 58.830 58.830 59.724 -0.894 RESID 93 (T): CB 73.610 73.610 69.993 3.617 RESID 93 (T): H 8.945 8.945 9.607 -0.662 N HA C CA CB H RESID 3 (L): 0.655 0.211 -0.780 -1.259 0.194 -0.268 RESID 4 (D): 2.593 -0.110 -0.609 -0.361 -1.157 -0.009 RESID 5 (G): 1.840 ----- -0.234 -0.202 ----- -0.340 RESID 6 (I): -1.573 -0.438 0.225 0.773 -0.977 0.181 RESID 7 (R): 7.617 -0.121 0.637 -0.865 -1.002 0.016 RESID 8 (M): 6.144 -0.716 0.099 1.332 -0.133 0.929 RESID 9 (P): ----- -0.123 0.283 -0.981 1.639 ----- RESID 10 (D): 1.471 -0.299 0.551 1.207 -1.270 -0.248 RESID 11 (G): 2.470 ----- -0.852 -0.507 ----- 0.507 RESID 12 (C): -2.856 0.375 -0.939 -2.359 1.325 -0.565 RESID 13 (Y): 0.836 0.129 0.776 -0.304 0.201 0.620 RESID 14 (A): 1.817 0.001 -0.980 0.107 -0.878 0.044 RESID 15 (D): -1.288 -0.137 -1.138 -1.287 -0.460 -0.542 RESID 16 (G): 0.650 ----- 0.721 -0.878 ----- -0.155 RESID 17 (T): 3.058 0.084 0.625 0.435 1.042 0.596 RESID 18 (W): -0.330 -0.032 0.010 -1.560 0.298 1.205 RESID 19 (E): -0.396 0.105 0.208 0.929 -0.832 0.282 RESID 20 (L): 7.355 0.155 -0.101 -0.308 -1.493 0.191 RESID 21 (S): 5.037 0.144 0.745 1.089 -0.733 0.458 RESID 22 (V): 2.200 -0.017 -1.052 -0.034 -1.953 0.527 RESID 23 (H): 3.512 0.426 0.127 -0.004 -2.000 0.376 RESID 24 (V): 2.434 0.783 1.961 -6.609 -0.166 0.243 RESID 25 (T): 2.707 -0.516 1.978 4.686 -1.876 -0.334 RESID 27 (V): -2.881 0.341 ----- -8.664 -6.593 -0.363 RESID 28 (N): 0.109 -0.199 ----- -0.663 -1.094 -0.619 RESID 29 (R): -2.575 -0.032 -0.726 0.087 2.298 -0.905 RESID 30 (D): 6.505 0.699 0.703 0.286 -0.245 0.320 RESID 31 (V): 4.993 -0.293 -0.058 0.365 -1.622 1.227 RESID 32 (T): 6.257 0.268 0.436 0.545 -0.852 0.249 RESID 33 (L): 1.852 -0.036 -1.111 -1.140 1.081 0.602 RESID 34 (R): -1.714 0.017 1.302 0.055 -0.169 -0.363 RESID 35 (V): -0.153 0.073 -0.336 -0.829 0.717 0.821 RESID 36 (T): -4.878 2.398 -0.432 -0.421 0.036 -1.496 RESID 37 (G): -2.455 ----- -1.237 -0.124 ----- 0.459 RESID 38 (E): -3.626 0.048 -0.485 -0.682 1.257 0.207 RESID 39 (V): -0.555 -0.074 -0.390 1.708 -1.352 -0.430 RESID 40 (H): -3.069 0.528 1.120 -0.981 -0.037 -0.099 RESID 41 (I): -0.115 -0.273 1.384 -3.201 -3.671 0.436 RESID 42 (G): 2.552 ----- 0.439 -0.790 ----- 0.994 RESID 43 (G): 0.735 ----- 0.251 1.408 ----- -1.266 RESID 44 (V): -1.731 -0.485 -1.156 -0.413 -0.902 -0.822 RESID 45 (M): -1.011 -0.569 -1.625 0.267 0.416 0.245 RESID 46 (L): -3.412 -0.186 -0.062 0.339 0.710 -0.193 RESID 47 (K): -1.116 -0.169 -0.758 -1.260 0.261 -1.004 RESID 48 (L): -0.874 -0.723 -0.538 0.005 -0.253 0.041 RESID 49 (V): -4.371 -1.182 0.291 0.022 -0.436 -1.326 RESID 50 (E): 1.012 -0.162 -0.832 -0.316 0.063 -1.248 RESID 51 (K): -1.332 -0.027 0.141 -2.118 -0.897 -0.097 RESID 52 (L): 5.883 -0.591 1.268 1.522 -1.898 -0.674 RESID 55 (K): ----- ----- 0.124 ----- ----- ----- RESID 56 (K): 3.775 -0.024 -2.817 -1.398 1.211 -0.445 RESID 57 (D): -2.077 0.609 1.636 -2.314 -0.680 -0.094 RESID 58 (W): 8.074 -0.121 1.245 -5.412 0.302 0.766 RESID 59 (S): 2.687 -0.420 -0.812 3.144 0.153 0.443 RESID 60 (D): 1.077 ----- -0.218 ----- 1.722 0.739 RESID 61 (H): 5.647 -0.076 0.767 2.504 8.600 0.636 RESID 62 (A): 2.265 ----- -0.188 ----- -0.580 0.295 RESID 63 (L): -1.535 0.651 -2.133 0.763 2.548 0.243 RESID 64 (W): -1.731 ----- -1.387 ----- 1.577 1.121 RESID 65 (W): 1.313 0.277 -1.724 -2.402 0.135 -0.153 RESID 66 (E): 1.510 -0.428 1.661 1.566 -0.063 0.440 RESID 67 (K): -1.867 -0.044 -0.342 0.530 0.415 -0.039 RESID 68 (K): 5.887 -0.312 -1.083 -1.855 -1.042 0.582 RESID 69 (R): 4.174 -0.053 0.063 -0.095 0.855 -0.119 RESID 70 (T): -2.582 0.381 -0.596 1.807 1.498 -0.748 RESID 71 (W): 8.455 -0.961 1.313 0.740 -1.320 0.357 RESID 72 (L): 2.327 -0.372 -0.823 -1.882 -3.703 0.749 RESID 73 (L): -5.189 -0.231 1.443 -0.391 -0.299 -1.417 RESID 74 (K): 1.515 0.064 -0.999 -2.003 -4.649 -0.074 RESID 75 (T): 0.576 -0.560 -0.661 -0.507 -0.397 -0.857 RESID 76 (H): -3.588 ----- 1.169 ----- 0.775 0.453 RESID 77 (W): 4.405 ----- 0.202 ----- 1.168 0.126 RESID 78 (T): -6.247 0.711 0.087 -4.236 1.069 -0.618 RESID 79 (L): -1.658 -0.021 0.709 -0.815 -0.899 -0.470 RESID 80 (D): -0.433 0.097 0.983 0.195 -0.255 0.126 RESID 81 (K): 4.264 -0.156 0.147 0.155 -0.246 -0.233 RESID 82 (Y): -0.588 0.034 0.155 2.463 1.364 0.014 RESID 83 (G): 0.666 ----- 0.209 0.515 ----- 0.410 RESID 84 (I): 2.531 -0.766 -1.281 0.409 -1.546 -0.086 RESID 85 (Q): 1.392 0.350 -0.228 -0.859 0.299 -0.331 RESID 86 (A): -2.698 -0.665 -0.212 0.801 -0.375 -1.236 RESID 87 (D): -3.866 -0.104 1.016 0.181 -1.371 0.222 RESID 88 (A): 1.383 -0.288 0.352 1.675 0.297 0.802 RESID 89 (K): -5.141 0.016 0.007 -0.313 -0.001 -0.063 RESID 90 (L): -1.711 0.819 0.184 -1.520 1.821 -0.175 RESID 91 (Q): 5.250 0.880 -0.355 -0.188 -0.462 1.231 RESID 92 (F): 5.543 0.491 0.172 -1.488 -2.648 -0.398 RESID 93 (T): 5.258 0.272 8.069 -0.894 3.617 -0.662 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 87 Average Difference: -0.930 +/- 3.391 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 88 Average Difference: 0.003 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 87 Average Difference: -0.075 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.909 ppm Count: 83 Average Difference: 0.393 +/- 1.879 ppm DATA CS_STAT_INFO CB RMS: 1.824 ppm Count: 81 Average Difference: 0.168 +/- 1.827 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 87 Average Difference: 0.003 +/- 0.627 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.036 2.300 RESID 2 (A): HA 4.210 4.210 4.650 -0.440 RESID 2 (A): C 177.598 177.598 177.365 0.233 RESID 2 (A): CA 52.440 52.440 51.806 0.634 RESID 2 (A): CB 19.030 19.030 18.963 0.067 RESID 2 (A): H 8.018 8.018 8.517 -0.499 RESID 3 (L): N 121.125 121.125 120.661 0.464 RESID 3 (L): HA 4.210 4.210 3.972 0.238 RESID 3 (L): C 177.094 177.094 177.405 -0.311 RESID 3 (L): CA 55.320 55.320 56.529 -1.209 RESID 3 (L): CB 42.170 42.170 41.904 0.266 RESID 3 (L): H 8.057 8.057 8.164 -0.107 RESID 4 (D): N 119.766 119.766 116.048 3.718 RESID 4 (D): HA 4.475 4.475 4.401 0.074 RESID 4 (D): C 176.509 176.509 177.873 -1.364 RESID 4 (D): CA 54.550 54.550 55.153 -0.603 RESID 4 (D): CB 40.950 40.950 40.053 0.897 RESID 4 (D): H 8.145 8.145 8.271 -0.126 RESID 5 (G): N 108.440 108.440 107.686 0.754 RESID 5 (G): C 173.692 173.692 175.924 -2.232 RESID 5 (G): CA 45.310 45.310 46.062 -0.752 RESID 5 (G): H 8.110 8.110 8.729 -0.619 RESID 6 (I): N 119.766 119.766 120.350 -0.584 RESID 6 (I): HA 4.100 4.100 3.597 0.503 RESID 6 (I): C 175.525 175.525 177.593 -2.068 RESID 6 (I): CA 60.710 60.710 63.274 -2.564 RESID 6 (I): CB 38.430 38.430 37.367 1.063 RESID 6 (I): H 7.790 7.790 7.870 -0.080 RESID 7 (R): N 125.657 125.657 119.860 5.797 RESID 7 (R): HA 4.210 4.210 4.227 -0.017 RESID 7 (R): C 175.810 175.810 176.173 -0.363 RESID 7 (R): CA 55.640 55.640 57.491 -1.851 RESID 7 (R): CB 30.990 30.990 30.786 0.204 RESID 7 (R): H 8.410 8.410 7.846 0.564 RESID 8 (M): N 123.598 123.598 115.073 8.525 RESID 8 (M): HA 4.210 4.210 4.980 -0.770 RESID 8 (M): C 174.950 174.950 174.462 0.488 RESID 8 (M): CA 55.330 55.330 53.161 2.169 RESID 8 (M): CB 31.730 31.730 31.908 -0.178 RESID 8 (M): H 8.495 8.495 7.682 0.813 RESID 9 (P): HA 4.290 4.290 4.300 -0.010 RESID 9 (P): C 176.228 176.228 176.516 -0.288 RESID 9 (P): CA 63.370 63.370 64.929 -1.559 RESID 9 (P): CB 31.820 31.820 30.939 0.881 RESID 10 (D): N 117.952 117.952 116.007 1.945 RESID 10 (D): HA 4.420 4.420 4.612 -0.192 RESID 10 (D): C 176.714 176.714 176.556 0.158 RESID 10 (D): CA 54.130 54.130 54.970 -0.840 RESID 10 (D): CB 40.430 40.430 40.399 0.031 RESID 10 (D): H 8.076 8.076 7.965 0.111 RESID 11 (G): N 108.663 108.663 106.160 2.503 RESID 11 (G): C 173.819 173.819 175.173 -1.354 RESID 11 (G): CA 45.300 45.300 45.462 -0.162 RESID 11 (G): H 8.255 8.255 7.661 0.594 RESID 12 (C): N 118.179 118.179 120.898 -2.719 RESID 12 (C): HA 4.550 4.550 4.346 0.204 RESID 12 (C): C 174.073 174.073 174.639 -0.566 RESID 12 (C): CA 58.420 58.420 62.226 -3.806 RESID 12 (C): CB 28.400 28.400 28.520 -0.121 RESID 12 (C): H 7.850 7.850 8.231 -0.381 RESID 13 (Y): N 120.897 120.897 121.296 -0.399 RESID 13 (Y): HA 4.550 4.550 4.574 -0.024 RESID 13 (Y): C 176.748 176.748 174.197 2.551 RESID 13 (Y): CA 58.470 58.470 57.147 1.323 RESID 13 (Y): CB 39.210 39.210 37.081 2.129 RESID 13 (Y): H 8.550 8.550 8.266 0.284 RESID 14 (A): N 124.750 124.750 128.228 -3.478 RESID 14 (A): HA 4.190 4.190 3.738 0.452 RESID 14 (A): C 177.181 177.181 177.249 -0.068 RESID 14 (A): CA 53.530 53.530 54.590 -1.060 RESID 14 (A): CB 18.630 18.630 17.594 1.036 RESID 14 (A): H 8.615 8.615 7.731 0.884 RESID 15 (D): N 117.500 117.500 122.425 -4.925 RESID 15 (D): HA 4.480 4.480 4.601 -0.121 RESID 15 (D): C 176.708 176.708 178.248 -1.540 RESID 15 (D): CA 53.500 53.500 53.810 -0.310 RESID 15 (D): CB 40.730 40.730 41.401 -0.671 RESID 15 (D): H 7.960 7.960 8.379 -0.419 RESID 16 (G): N 108.891 108.891 110.315 -1.424 RESID 16 (G): C 174.373 174.373 173.634 0.739 RESID 16 (G): CA 45.370 45.370 46.480 -1.110 RESID 16 (G): H 8.344 8.344 8.680 -0.336 RESID 17 (T): N 110.929 110.929 109.754 1.175 RESID 17 (T): HA 4.640 4.640 4.553 0.087 RESID 17 (T): C 173.620 173.620 173.329 0.291 RESID 17 (T): CA 60.540 60.540 60.312 0.228 RESID 17 (T): CB 72.100 72.100 70.985 1.115 RESID 17 (T): H 7.850 7.850 7.597 0.253 RESID 18 (W): N 117.728 117.728 119.709 -1.981 RESID 18 (W): HA 4.945 4.945 5.084 -0.139 RESID 18 (W): C 174.164 174.164 173.695 0.469 RESID 18 (W): CA 54.620 54.620 56.269 -1.649 RESID 18 (W): CB 30.650 30.650 29.777 0.872 RESID 18 (W): H 8.640 8.640 7.503 1.137 RESID 19 (E): N 117.728 117.728 118.223 -0.495 RESID 19 (E): HA 4.851 4.851 4.823 0.028 RESID 19 (E): C 174.786 174.786 174.842 -0.056 RESID 19 (E): CA 55.710 55.710 54.869 0.841 RESID 19 (E): CB 31.500 31.500 32.377 -0.877 RESID 19 (E): H 8.744 8.744 8.530 0.214 RESID 20 (L): N 126.668 126.668 119.299 7.369 RESID 20 (L): HA 4.880 4.880 4.794 0.086 RESID 20 (L): C 175.123 175.123 175.366 -0.243 RESID 20 (L): CA 53.252 53.252 53.608 -0.356 RESID 20 (L): CB 45.280 45.280 46.863 -1.583 RESID 20 (L): H 8.980 8.980 8.826 0.154 RESID 21 (S): N 121.804 121.804 117.607 4.197 RESID 21 (S): HA 4.894 4.894 5.097 -0.203 RESID 21 (S): C 173.483 173.483 172.996 0.487 RESID 21 (S): CA 57.880 57.880 56.879 1.001 RESID 21 (S): CB 63.920 63.920 64.617 -0.697 RESID 21 (S): H 8.785 8.785 8.550 0.235 RESID 22 (V): N 125.881 125.881 122.976 2.905 RESID 22 (V): HA 4.370 4.370 4.482 -0.112 RESID 22 (V): C 173.953 173.953 174.877 -0.924 RESID 22 (V): CA 60.440 60.440 60.083 0.357 RESID 22 (V): CB 34.350 34.350 35.890 -1.540 RESID 22 (V): H 8.865 8.865 8.427 0.438 RESID 23 (H): N 126.560 126.560 123.143 3.417 RESID 23 (H): HA 5.220 5.220 4.804 0.416 RESID 23 (H): C 174.596 174.596 173.753 0.843 RESID 23 (H): CA 55.250 55.250 55.452 -0.202 RESID 23 (H): CB 30.550 30.550 33.212 -2.662 RESID 23 (H): H 8.810 8.810 8.514 0.296 RESID 24 (V): N 130.587 130.587 127.493 3.094 RESID 24 (V): HA 5.230 5.230 4.645 0.585 RESID 24 (V): C 177.426 177.426 177.414 0.012 RESID 24 (V): CA 55.530 55.530 61.866 -6.336 RESID 24 (V): CB 31.040 31.040 31.090 -0.049 RESID 24 (V): H 9.043 9.043 8.769 0.274 RESID 25 (T): N 122.484 122.484 121.084 1.400 RESID 25 (T): HA 3.970 3.970 4.424 -0.454 RESID 25 (T): C 177.437 177.437 175.772 1.665 RESID 25 (T): CA 66.470 66.470 64.372 2.098 RESID 25 (T): CB 68.220 68.220 69.169 -0.949 RESID 25 (T): H 8.245 8.245 8.816 -0.571 RESID 27 (V): N 114.090 114.090 115.818 -1.728 RESID 27 (V): HA 4.500 4.500 4.132 0.368 RESID 27 (V): CA 54.220 54.220 62.297 -8.077 RESID 27 (V): CB 27.060 27.060 33.756 -6.696 RESID 27 (V): H 6.977 6.977 7.343 -0.366 RESID 28 (N): N 116.829 116.829 115.988 0.841 RESID 28 (N): HA 4.299 4.299 4.474 -0.175 RESID 28 (N): CA 53.650 53.650 54.166 -0.516 RESID 28 (N): CB 37.110 37.110 37.736 -0.626 RESID 28 (N): H 7.897 7.897 7.955 -0.058 RESID 29 (R): N 114.310 114.310 117.631 -3.321 RESID 29 (R): HA 4.700 4.700 4.781 -0.081 RESID 29 (R): C 173.347 173.347 174.027 -0.680 RESID 29 (R): CA 54.900 54.900 54.654 0.247 RESID 29 (R): CB 34.700 34.700 32.916 1.784 RESID 29 (R): H 6.787 6.787 7.716 -0.929 RESID 30 (D): N 124.071 124.071 119.389 4.682 RESID 30 (D): HA 5.475 5.475 4.721 0.754 RESID 30 (D): C 175.354 175.354 174.614 0.740 RESID 30 (D): CA 53.660 53.660 53.462 0.198 RESID 30 (D): CB 42.260 42.260 43.426 -1.166 RESID 30 (D): H 8.760 8.760 8.415 0.345 RESID 31 (V): N 123.300 123.300 118.433 4.867 RESID 31 (V): HA 4.270 4.270 4.531 -0.261 RESID 31 (V): C 174.203 174.203 174.337 -0.134 RESID 31 (V): CA 60.700 60.700 59.912 0.788 RESID 31 (V): CB 34.620 34.620 36.086 -1.466 RESID 31 (V): H 9.187 9.187 7.954 1.233 RESID 32 (T): N 119.766 119.766 113.948 5.818 RESID 32 (T): HA 5.095 5.095 4.941 0.154 RESID 32 (T): C 173.547 173.547 173.065 0.482 RESID 32 (T): CA 60.550 60.550 60.212 0.338 RESID 32 (T): CB 70.170 70.170 71.011 -0.841 RESID 32 (T): H 8.360 8.360 8.162 0.198 RESID 33 (L): N 124.522 124.522 122.045 2.477 RESID 33 (L): HA 4.590 4.590 4.603 -0.013 RESID 33 (L): C 174.691 174.691 175.808 -1.117 RESID 33 (L): CA 52.580 52.580 53.440 -0.860 RESID 33 (L): CB 45.410 45.410 44.575 0.834 RESID 33 (L): H 8.750 8.750 8.196 0.554 RESID 34 (R): N 122.712 122.712 124.983 -2.271 RESID 34 (R): HA 4.680 4.680 4.731 -0.051 RESID 34 (R): C 175.700 175.700 174.608 1.092 RESID 34 (R): CA 55.420 55.420 54.807 0.613 RESID 34 (R): CB 29.500 29.500 29.651 -0.151 RESID 34 (R): H 8.345 8.345 8.814 -0.469 RESID 35 (V): N 117.728 117.728 118.627 -0.899 RESID 35 (V): HA 4.465 4.465 4.452 0.013 RESID 35 (V): C 173.184 173.184 173.592 -0.408 RESID 35 (V): CA 58.670 58.670 59.062 -0.393 RESID 35 (V): CB 36.050 36.050 34.765 1.285 RESID 35 (V): H 8.640 8.640 7.868 0.772 RESID 36 (T): N 104.359 104.359 108.070 -3.711 RESID 36 (T): HA 4.660 4.660 2.442 2.218 RESID 36 (T): C 174.862 174.862 175.140 -0.278 RESID 36 (T): CA 59.010 59.010 59.243 -0.233 RESID 36 (T): CB 71.570 71.570 71.683 -0.113 RESID 36 (T): H 6.220 6.220 7.674 -1.454 RESID 37 (G): N 105.946 105.946 107.667 -1.721 RESID 37 (G): C 173.394 173.394 174.640 -1.246 RESID 37 (G): CA 46.830 46.830 46.887 -0.057 RESID 37 (G): H 9.160 9.160 8.775 0.385 RESID 38 (E): N 113.875 113.875 117.469 -3.594 RESID 38 (E): HA 4.290 4.290 4.227 0.063 RESID 38 (E): C 176.167 176.167 176.734 -0.567 RESID 38 (E): CA 55.500 55.500 56.128 -0.628 RESID 38 (E): CB 30.950 30.950 29.747 1.203 RESID 38 (E): H 7.500 7.500 7.248 0.252 RESID 39 (V): N 121.577 121.577 122.477 -0.900 RESID 39 (V): HA 3.820 3.820 3.834 -0.014 RESID 39 (V): C 174.651 174.651 175.154 -0.503 RESID 39 (V): CA 63.920 63.920 62.470 1.450 RESID 39 (V): CB 31.590 31.590 32.745 -1.155 RESID 39 (V): H 7.260 7.260 7.598 -0.338 RESID 40 (H): N 123.391 123.391 126.825 -3.434 RESID 40 (H): HA 5.212 5.212 4.609 0.603 RESID 40 (H): C 177.440 177.440 176.728 0.712 RESID 40 (H): CA 54.660 54.660 55.561 -0.901 RESID 40 (H): CB 30.910 30.910 30.532 0.378 RESID 40 (H): H 8.285 8.285 8.199 0.086 RESID 41 (I): N 124.071 124.071 123.382 0.689 RESID 41 (I): HA 3.530 3.530 3.887 -0.357 RESID 41 (I): C 178.941 178.941 177.952 0.989 RESID 41 (I): CA 62.330 62.330 65.627 -3.297 RESID 41 (I): CB 34.230 34.230 37.772 -3.542 RESID 41 (I): H 8.863 8.863 8.034 0.829 RESID 42 (G): N 106.853 106.853 105.006 1.847 RESID 42 (G): C 175.669 175.669 175.258 0.411 RESID 42 (G): CA 45.320 45.320 46.145 -0.825 RESID 42 (G): H 9.720 9.720 8.024 1.696 RESID 43 (G): N 109.571 109.571 109.080 0.491 RESID 43 (G): C 175.847 175.847 175.322 0.525 RESID 43 (G): CA 47.000 47.000 45.411 1.589 RESID 43 (G): H 6.950 6.950 8.254 -1.304 RESID 44 (V): N 123.163 123.163 124.574 -1.411 RESID 44 (V): HA 3.115 3.115 3.603 -0.488 RESID 44 (V): C 176.804 176.804 177.901 -1.097 RESID 44 (V): CA 66.660 66.660 67.106 -0.446 RESID 44 (V): CB 30.730 30.730 32.117 -1.387 RESID 44 (V): H 7.860 7.860 8.649 -0.789 RESID 45 (M): N 115.913 115.913 117.649 -1.736 RESID 45 (M): HA 3.410 3.410 4.388 -0.978 RESID 45 (M): C 176.881 176.881 178.064 -1.183 RESID 45 (M): CA 59.830 59.830 59.505 0.325 RESID 45 (M): CB 32.310 32.310 32.096 0.214 RESID 45 (M): H 7.940 7.940 7.829 0.111 RESID 46 (L): N 118.291 118.291 121.132 -2.841 RESID 46 (L): HA 3.940 3.940 3.857 0.083 RESID 46 (L): C 179.178 179.178 179.025 0.153 RESID 46 (L): CA 58.500 58.500 57.762 0.738 RESID 46 (L): CB 41.930 41.930 41.128 0.802 RESID 46 (L): H 7.550 7.550 7.570 -0.020 RESID 47 (K): N 118.142 118.142 119.084 -0.942 RESID 47 (K): HA 3.870 3.870 4.038 -0.168 RESID 47 (K): C 178.616 178.616 179.202 -0.586 RESID 47 (K): CA 57.980 57.980 59.264 -1.284 RESID 47 (K): CB 32.320 32.320 32.047 0.273 RESID 47 (K): H 7.665 7.665 8.503 -0.838 RESID 48 (L): N 119.385 119.385 120.207 -0.822 RESID 48 (L): HA 3.570 3.570 4.281 -0.711 RESID 48 (L): C 177.405 177.405 177.884 -0.479 RESID 48 (L): CA 57.790 57.790 57.834 -0.044 RESID 48 (L): CB 41.590 41.590 41.914 -0.324 RESID 48 (L): H 7.975 7.975 7.596 0.379 RESID 49 (V): N 116.141 116.141 120.584 -4.443 RESID 49 (V): HA 2.990 2.990 3.466 -0.476 RESID 49 (V): C 178.564 178.564 178.132 0.432 RESID 49 (V): CA 66.310 66.310 67.258 -0.948 RESID 49 (V): CB 31.300 31.300 31.140 0.160 RESID 49 (V): H 7.615 7.615 8.944 -1.329 RESID 50 (E): N 118.631 118.631 119.526 -0.895 RESID 50 (E): HA 3.965 3.965 3.906 0.059 RESID 50 (E): C 178.030 178.030 178.509 -0.479 RESID 50 (E): CA 58.500 58.500 59.135 -0.635 RESID 50 (E): CB 29.610 29.610 29.234 0.376 RESID 50 (E): H 7.575 7.575 8.848 -1.273 RESID 51 (K): N 117.053 117.053 118.944 -1.891 RESID 51 (K): HA 4.130 4.130 4.036 0.094 RESID 51 (K): C 176.956 176.956 178.581 -1.625 RESID 51 (K): CA 56.660 56.660 58.855 -2.195 RESID 51 (K): CB 32.660 32.660 32.821 -0.161 RESID 51 (K): H 7.490 7.490 7.425 0.065 RESID 52 (L): N 119.460 119.460 118.092 1.368 RESID 52 (L): HA 4.122 4.122 4.091 0.031 RESID 52 (L): C 176.645 176.645 177.403 -0.758 RESID 52 (L): CA 56.660 56.660 56.342 0.318 RESID 52 (L): CB 42.700 42.700 42.620 0.080 RESID 52 (L): H 7.470 7.470 8.080 -0.610 RESID 55 (K): C 175.670 175.670 175.184 0.486 RESID 56 (K): N 122.430 122.430 121.416 1.014 RESID 56 (K): HA 4.030 4.030 4.499 -0.469 RESID 56 (K): C 172.850 172.850 176.312 -3.462 RESID 56 (K): CA 54.530 54.530 56.562 -2.032 RESID 56 (K): CB 34.440 34.440 33.322 1.118 RESID 56 (K): H 7.245 7.245 8.015 -0.770 RESID 57 (D): N 118.867 118.867 121.876 -3.009 RESID 57 (D): HA 4.530 4.530 4.342 0.188 RESID 57 (D): C 176.710 176.710 175.942 0.768 RESID 57 (D): CA 52.500 52.500 54.447 -1.947 RESID 57 (D): CB 40.320 40.320 40.890 -0.570 RESID 57 (D): H 7.867 7.867 8.409 -0.542 RESID 58 (W): N 128.827 128.827 121.725 7.102 RESID 58 (W): HA 4.540 4.540 4.778 -0.238 RESID 58 (W): C 178.390 178.390 177.509 0.881 RESID 58 (W): CA 52.860 52.860 58.522 -5.662 RESID 58 (W): CB 29.420 29.420 28.784 0.636 RESID 58 (W): H 8.790 8.790 8.144 0.646 RESID 59 (S): N 117.724 117.724 114.370 3.354 RESID 59 (S): HA 4.143 4.143 4.576 -0.433 RESID 59 (S): C 174.471 174.471 174.866 -0.395 RESID 59 (S): CA 62.350 62.350 60.310 2.040 RESID 59 (S): CB 63.110 63.110 63.211 -0.101 RESID 59 (S): H 8.637 8.637 8.058 0.579 RESID 60 (D): N 121.042 121.042 119.563 1.479 RESID 60 (D): C 176.206 176.206 176.527 -0.321 RESID 60 (D): CB 42.560 42.560 40.953 1.607 RESID 60 (D): H 8.895 8.895 8.212 0.683 RESID 61 (H): N 121.519 121.519 116.384 5.135 RESID 61 (H): HA 4.490 4.490 4.451 0.039 RESID 61 (H): C 174.546 174.546 174.647 -0.101 RESID 61 (H): CA 57.940 57.940 55.983 1.957 RESID 61 (H): CB 39.410 39.410 31.139 8.271 RESID 61 (H): H 7.958 7.958 7.454 0.504 RESID 62 (A): N 122.256 122.256 118.136 4.120 RESID 62 (A): C 175.294 175.294 174.538 0.756 RESID 62 (A): CB 22.470 22.470 22.405 0.065 RESID 62 (A): H 8.575 8.575 8.651 -0.076 RESID 63 (L): N 118.904 118.904 119.711 -0.807 RESID 63 (L): HA 5.654 5.654 4.921 0.733 RESID 63 (L): C 174.445 174.445 176.588 -2.143 RESID 63 (L): CA 53.930 53.930 53.159 0.771 RESID 63 (L): CB 44.300 44.300 42.596 1.704 RESID 63 (L): H 9.150 9.150 8.650 0.500 RESID 64 (W): N 125.367 125.367 128.781 -3.414 RESID 64 (W): C 174.010 174.010 175.925 -1.915 RESID 64 (W): CB 32.210 32.210 29.908 2.302 RESID 64 (W): H 9.590 9.590 8.588 1.002 RESID 65 (W): N 129.982 129.982 128.134 1.848 RESID 65 (W): HA 4.980 4.980 5.046 -0.066 RESID 65 (W): C 174.335 174.335 175.779 -1.444 RESID 65 (W): CA 51.440 51.440 53.676 -2.236 RESID 65 (W): CB 30.490 30.490 30.140 0.350 RESID 65 (W): H 8.277 8.277 9.035 -0.758 RESID 66 (E): N 129.112 129.112 123.954 5.158 RESID 66 (E): HA 3.300 3.300 3.824 -0.524 RESID 66 (E): C 178.595 178.595 177.581 1.014 RESID 66 (E): CA 59.920 59.920 57.916 2.004 RESID 66 (E): CB 29.060 29.060 29.079 -0.019 RESID 66 (E): H 8.969 8.969 8.125 0.844 RESID 67 (K): N 117.492 117.492 119.429 -1.937 RESID 67 (K): HA 3.702 3.702 3.613 0.089 RESID 67 (K): C 176.361 176.361 176.736 -0.375 RESID 67 (K): CA 58.660 58.660 58.340 0.320 RESID 67 (K): CB 32.020 32.020 31.179 0.841 RESID 67 (K): H 7.860 7.860 7.673 0.187 RESID 68 (K): N 121.233 121.233 113.708 7.525 RESID 68 (K): HA 3.935 3.935 4.285 -0.350 RESID 68 (K): C 174.183 174.183 175.577 -1.394 RESID 68 (K): CA 53.400 53.400 54.799 -1.399 RESID 68 (K): CB 32.200 32.200 33.623 -1.423 RESID 68 (K): H 7.500 7.500 6.883 0.617 RESID 69 (R): N 121.125 121.125 118.090 3.035 RESID 69 (R): HA 2.890 2.890 4.334 -1.444 RESID 69 (R): C 173.984 173.984 175.714 -1.730 RESID 69 (R): CA 56.316 56.316 57.191 -0.875 RESID 69 (R): CB 27.090 27.090 27.597 -0.507 RESID 69 (R): H 7.500 7.500 7.716 -0.216 RESID 70 (T): N 110.478 110.478 115.965 -5.487 RESID 70 (T): HA 4.650 4.650 4.231 0.419 RESID 70 (T): C 171.846 171.846 172.509 -0.663 RESID 70 (T): CA 61.630 61.630 61.136 0.494 RESID 70 (T): CB 72.210 72.210 70.592 1.618 RESID 70 (T): H 6.280 6.280 8.588 -2.308 RESID 71 (W): N 127.244 127.244 124.574 2.670 RESID 71 (W): HA 4.750 4.750 5.262 -0.512 RESID 71 (W): C 177.303 177.303 176.200 1.103 RESID 71 (W): CA 56.240 56.240 54.956 1.284 RESID 71 (W): CB 30.500 30.500 29.919 0.581 RESID 71 (W): H 8.795 8.795 7.392 1.403 RESID 72 (L): N 125.202 125.202 122.333 2.869 RESID 72 (L): HA 4.500 4.500 4.549 -0.049 RESID 72 (L): C 175.667 175.667 176.764 -1.097 RESID 72 (L): CA 52.510 52.510 54.237 -1.727 RESID 72 (L): CB 38.240 38.240 41.876 -3.636 RESID 72 (L): H 9.175 9.175 8.070 1.105 RESID 73 (L): N 119.170 119.170 124.393 -5.223 RESID 73 (L): HA 4.380 4.380 4.484 -0.104 RESID 73 (L): C 178.139 178.139 177.139 1.000 RESID 73 (L): CA 54.700 54.700 55.101 -0.401 RESID 73 (L): CB 42.170 42.170 42.135 0.035 RESID 73 (L): H 7.280 7.280 8.578 -1.298 RESID 74 (K): N 119.766 119.766 119.412 0.354 RESID 74 (K): HA 4.435 4.435 4.228 0.207 RESID 74 (K): C 176.601 176.601 176.237 0.364 RESID 74 (K): CA 54.660 54.660 56.770 -2.111 RESID 74 (K): CB 28.540 28.540 32.627 -4.087 RESID 74 (K): H 7.865 7.865 7.968 -0.103 RESID 75 (T): N 115.636 115.636 115.823 -0.187 RESID 75 (T): HA 3.800 3.800 4.389 -0.589 RESID 75 (T): C 174.806 174.806 175.730 -0.924 RESID 75 (T): CA 64.650 64.650 64.745 -0.095 RESID 75 (T): CB 68.260 68.260 69.257 -0.997 RESID 75 (T): H 7.910 7.910 8.509 -0.599 RESID 76 (H): N 116.767 116.767 120.058 -3.291 RESID 76 (H): C 176.370 176.370 176.038 0.332 RESID 76 (H): CB 30.210 30.210 29.777 0.433 RESID 76 (H): H 8.965 8.965 8.306 0.659 RESID 77 (W): N 123.905 123.905 121.329 2.576 RESID 77 (W): C 175.584 175.584 175.794 -0.210 RESID 77 (W): CB 30.390 30.390 27.596 2.794 RESID 77 (W): H 7.635 7.635 8.406 -0.771 RESID 78 (T): N 108.440 108.440 116.244 -7.804 RESID 78 (T): HA 4.900 4.900 4.139 0.761 RESID 78 (T): C 175.691 175.691 176.107 -0.416 RESID 78 (T): CA 59.500 59.500 63.848 -4.348 RESID 78 (T): CB 70.600 70.600 69.413 1.187 RESID 78 (T): H 7.030 7.030 8.234 -1.204 RESID 79 (L): N 119.766 119.766 118.612 1.154 RESID 79 (L): HA 4.040 4.040 4.386 -0.346 RESID 79 (L): C 179.734 179.734 178.415 1.319 RESID 79 (L): CA 58.750 58.750 58.424 0.326 RESID 79 (L): CB 40.450 40.450 41.391 -0.941 RESID 79 (L): H 8.045 8.045 8.252 -0.207 RESID 80 (D): N 118.407 118.407 120.324 -1.917 RESID 80 (D): HA 4.440 4.440 4.378 0.062 RESID 80 (D): C 179.152 179.152 177.938 1.214 RESID 80 (D): CA 57.320 57.320 56.871 0.449 RESID 80 (D): CB 40.320 40.320 40.363 -0.043 RESID 80 (D): H 8.935 8.935 8.674 0.261 RESID 81 (K): N 123.300 123.300 118.975 4.325 RESID 81 (K): HA 3.700 3.700 3.604 0.096 RESID 81 (K): C 178.721 178.721 178.070 0.651 RESID 81 (K): CA 59.020 59.020 58.599 0.421 RESID 81 (K): CB 31.640 31.640 31.119 0.521 RESID 81 (K): H 8.055 8.055 7.770 0.285 RESID 82 (Y): N 115.690 115.690 117.334 -1.644 RESID 82 (Y): HA 4.580 4.580 4.883 -0.303 RESID 82 (Y): C 176.164 176.164 176.403 -0.239 RESID 82 (Y): CA 61.750 61.750 60.266 1.484 RESID 82 (Y): CB 40.750 40.750 39.565 1.185 RESID 82 (Y): H 7.730 7.730 7.571 0.159 RESID 83 (G): N 108.212 108.212 106.230 1.982 RESID 83 (G): C 174.555 174.555 174.250 0.305 RESID 83 (G): CA 45.510 45.510 44.840 0.670 RESID 83 (G): H 8.030 8.030 7.808 0.222 RESID 84 (I): N 122.960 122.960 120.810 2.150 RESID 84 (I): HA 3.370 3.370 4.151 -0.781 RESID 84 (I): C 173.611 173.611 175.146 -1.535 RESID 84 (I): CA 61.700 61.700 61.640 0.060 RESID 84 (I): CB 37.610 37.610 39.228 -1.618 RESID 84 (I): H 7.850 7.850 8.060 -0.210 RESID 85 (Q): N 125.429 125.429 125.087 0.342 RESID 85 (Q): HA 3.880 3.880 3.871 0.009 RESID 85 (Q): C 174.756 174.756 175.234 -0.478 RESID 85 (Q): CA 53.720 53.720 54.889 -1.169 RESID 85 (Q): CB 31.150 31.150 30.549 0.601 RESID 85 (Q): H 7.700 7.700 8.145 -0.445 RESID 86 (A): N 118.217 118.217 121.188 -2.971 RESID 86 (A): HA 3.800 3.800 4.341 -0.541 RESID 86 (A): C 177.201 177.201 177.225 -0.024 RESID 86 (A): CA 54.080 54.080 53.457 0.623 RESID 86 (A): CB 18.410 18.410 18.819 -0.409 RESID 86 (A): H 6.886 6.886 8.051 -1.165 RESID 87 (D): N 113.647 113.647 116.601 -2.954 RESID 87 (D): HA 4.420 4.420 4.563 -0.143 RESID 87 (D): C 176.218 176.218 175.027 1.191 RESID 87 (D): CA 54.060 54.060 53.875 0.185 RESID 87 (D): CB 39.600 39.600 41.030 -1.430 RESID 87 (D): H 8.223 8.223 8.158 0.065 RESID 88 (A): N 124.145 124.145 123.282 0.863 RESID 88 (A): HA 4.306 4.306 4.364 -0.058 RESID 88 (A): C 176.630 176.630 176.279 0.351 RESID 88 (A): CA 53.320 53.320 51.579 1.741 RESID 88 (A): CB 20.020 20.020 19.533 0.487 RESID 88 (A): H 7.941 7.941 7.112 0.829 RESID 89 (K): N 120.897 120.897 126.276 -5.379 RESID 89 (K): HA 4.826 4.826 4.720 0.106 RESID 89 (K): C 176.161 176.161 176.229 -0.068 RESID 89 (K): CA 54.736 54.736 55.119 -0.383 RESID 89 (K): CB 32.390 32.390 32.227 0.163 RESID 89 (K): H 8.500 8.500 8.467 0.033 RESID 90 (L): N 122.960 122.960 124.412 -1.452 RESID 90 (L): HA 5.075 5.075 4.559 0.516 RESID 90 (L): C 176.394 176.394 176.928 -0.534 RESID 90 (L): CA 53.060 53.060 55.007 -1.947 RESID 90 (L): CB 44.850 44.850 43.079 1.771 RESID 90 (L): H 8.566 8.566 8.913 -0.347 RESID 91 (Q): N 119.538 119.538 116.347 3.191 RESID 91 (Q): HA 5.710 5.710 4.904 0.806 RESID 91 (Q): C 174.144 174.144 174.710 -0.566 RESID 91 (Q): CA 54.360 54.360 54.792 -0.432 RESID 91 (Q): CB 32.290 32.290 32.892 -0.602 RESID 91 (Q): H 9.060 9.060 8.033 1.027 RESID 92 (F): N 125.674 125.674 120.423 5.251 RESID 92 (F): HA 5.700 5.700 5.385 0.315 RESID 92 (F): C 174.537 174.537 174.046 0.491 RESID 92 (F): CA 54.190 54.190 56.616 -2.426 RESID 92 (F): CB 41.080 41.080 43.751 -2.671 RESID 92 (F): H 9.290 9.290 9.728 -0.438 RESID 93 (T): N 124.543 124.543 118.672 5.871 RESID 93 (T): HA 5.100 5.100 4.895 0.205 RESID 93 (T): C 180.164 180.164 171.997 8.167 RESID 93 (T): CA 58.830 58.830 59.132 -0.302 RESID 93 (T): CB 73.610 73.610 70.979 2.631 RESID 93 (T): H 8.945 8.945 8.683 0.262 N HA C CA CB H RESID 3 (L): 0.464 0.238 -0.311 -1.209 0.266 -0.107 RESID 4 (D): 3.718 0.074 -1.364 -0.603 0.897 -0.126 RESID 5 (G): 0.754 ----- -2.232 -0.752 ----- -0.619 RESID 6 (I): -0.584 0.503 -2.068 -2.564 1.063 -0.080 RESID 7 (R): 5.797 -0.017 -0.363 -1.851 0.204 0.564 RESID 8 (M): 8.525 -0.770 0.488 2.169 -0.178 0.813 RESID 9 (P): ----- -0.010 -0.288 -1.559 0.881 ----- RESID 10 (D): 1.945 -0.192 0.158 -0.840 0.031 0.111 RESID 11 (G): 2.503 ----- -1.354 -0.162 ----- 0.594 RESID 12 (C): -2.719 0.204 -0.566 -3.806 -0.121 -0.381 RESID 13 (Y): -0.399 -0.024 2.551 1.323 2.129 0.284 RESID 14 (A): -3.478 0.452 -0.068 -1.060 1.036 0.884 RESID 15 (D): -4.925 -0.121 -1.540 -0.310 -0.671 -0.419 RESID 16 (G): -1.424 ----- 0.739 -1.110 ----- -0.336 RESID 17 (T): 1.175 0.087 0.291 0.228 1.115 0.253 RESID 18 (W): -1.981 -0.139 0.469 -1.649 0.872 1.137 RESID 19 (E): -0.495 0.028 -0.056 0.841 -0.877 0.214 RESID 20 (L): 7.369 0.086 -0.243 -0.356 -1.583 0.154 RESID 21 (S): 4.197 -0.203 0.487 1.001 -0.697 0.235 RESID 22 (V): 2.905 -0.112 -0.924 0.357 -1.540 0.438 RESID 23 (H): 3.417 0.416 0.843 -0.202 -2.662 0.296 RESID 24 (V): 3.094 0.585 0.012 -6.336 -0.049 0.274 RESID 25 (T): 1.400 -0.454 1.665 2.098 -0.949 -0.571 RESID 27 (V): -1.728 0.368 ----- -8.077 -6.696 -0.366 RESID 28 (N): 0.841 -0.175 ----- -0.516 -0.626 -0.058 RESID 29 (R): -3.321 -0.081 -0.680 0.247 1.784 -0.929 RESID 30 (D): 4.682 0.754 0.740 0.198 -1.166 0.345 RESID 31 (V): 4.867 -0.261 -0.134 0.788 -1.466 1.233 RESID 32 (T): 5.818 0.154 0.482 0.338 -0.841 0.198 RESID 33 (L): 2.477 -0.013 -1.117 -0.860 0.834 0.554 RESID 34 (R): -2.271 -0.051 1.092 0.613 -0.151 -0.469 RESID 35 (V): -0.899 0.013 -0.408 -0.393 1.285 0.772 RESID 36 (T): -3.711 2.218 -0.278 -0.233 -0.113 -1.454 RESID 37 (G): -1.721 ----- -1.246 -0.057 ----- 0.385 RESID 38 (E): -3.594 0.063 -0.567 -0.628 1.203 0.252 RESID 39 (V): -0.900 -0.014 -0.503 1.450 -1.155 -0.338 RESID 40 (H): -3.434 0.603 0.712 -0.901 0.378 0.086 RESID 41 (I): 0.689 -0.357 0.989 -3.297 -3.542 0.829 RESID 42 (G): 1.847 ----- 0.411 -0.825 ----- 1.696 RESID 43 (G): 0.491 ----- 0.525 1.589 ----- -1.304 RESID 44 (V): -1.411 -0.488 -1.097 -0.446 -1.387 -0.789 RESID 45 (M): -1.736 -0.978 -1.183 0.325 0.214 0.111 RESID 46 (L): -2.841 0.083 0.153 0.738 0.802 -0.020 RESID 47 (K): -0.942 -0.168 -0.586 -1.284 0.273 -0.838 RESID 48 (L): -0.822 -0.711 -0.479 -0.044 -0.324 0.379 RESID 49 (V): -4.443 -0.476 0.432 -0.948 0.160 -1.329 RESID 50 (E): -0.895 0.059 -0.479 -0.635 0.376 -1.273 RESID 51 (K): -1.891 0.094 -1.625 -2.195 -0.161 0.065 RESID 52 (L): 1.368 0.031 -0.758 0.318 0.080 -0.610 RESID 55 (K): ----- ----- 0.486 ----- ----- ----- RESID 56 (K): 1.014 -0.469 -3.462 -2.032 1.118 -0.770 RESID 57 (D): -3.009 0.188 0.768 -1.947 -0.570 -0.542 RESID 58 (W): 7.102 -0.238 0.881 -5.662 0.636 0.646 RESID 59 (S): 3.354 -0.433 -0.395 2.040 -0.101 0.579 RESID 60 (D): 1.479 ----- -0.321 ----- 1.607 0.683 RESID 61 (H): 5.135 0.039 -0.101 1.957 8.271 0.504 RESID 62 (A): 4.120 ----- 0.756 ----- 0.065 -0.076 RESID 63 (L): -0.807 0.733 -2.143 0.771 1.704 0.500 RESID 64 (W): -3.414 ----- -1.915 ----- 2.302 1.002 RESID 65 (W): 1.848 -0.066 -1.444 -2.236 0.350 -0.758 RESID 66 (E): 5.158 -0.524 1.014 2.004 -0.019 0.844 RESID 67 (K): -1.937 0.089 -0.375 0.320 0.841 0.187 RESID 68 (K): 7.525 -0.350 -1.394 -1.399 -1.423 0.617 RESID 69 (R): 3.035 -1.444 -1.730 -0.875 -0.507 -0.216 RESID 70 (T): -5.487 0.419 -0.663 0.494 1.618 -2.308 RESID 71 (W): 2.670 -0.512 1.103 1.284 0.581 1.403 RESID 72 (L): 2.869 -0.049 -1.097 -1.727 -3.636 1.105 RESID 73 (L): -5.223 -0.104 1.000 -0.401 0.035 -1.298 RESID 74 (K): 0.354 0.207 0.364 -2.111 -4.087 -0.103 RESID 75 (T): -0.187 -0.589 -0.924 -0.095 -0.997 -0.599 RESID 76 (H): -3.291 ----- 0.332 ----- 0.433 0.659 RESID 77 (W): 2.576 ----- -0.210 ----- 2.794 -0.771 RESID 78 (T): -7.804 0.761 -0.416 -4.348 1.187 -1.204 RESID 79 (L): 1.154 -0.346 1.319 0.326 -0.941 -0.207 RESID 80 (D): -1.917 0.062 1.214 0.449 -0.043 0.261 RESID 81 (K): 4.325 0.096 0.651 0.421 0.521 0.285 RESID 82 (Y): -1.644 -0.303 -0.239 1.484 1.185 0.159 RESID 83 (G): 1.982 ----- 0.305 0.670 ----- 0.222 RESID 84 (I): 2.150 -0.781 -1.535 0.060 -1.618 -0.210 RESID 85 (Q): 0.342 0.009 -0.478 -1.169 0.601 -0.445 RESID 86 (A): -2.971 -0.541 -0.024 0.623 -0.409 -1.165 RESID 87 (D): -2.954 -0.143 1.191 0.185 -1.430 0.065 RESID 88 (A): 0.863 -0.058 0.351 1.741 0.487 0.829 RESID 89 (K): -5.379 0.106 -0.068 -0.383 0.163 0.033 RESID 90 (L): -1.452 0.516 -0.534 -1.947 1.771 -0.347 RESID 91 (Q): 3.191 0.806 -0.566 -0.432 -0.602 1.027 RESID 92 (F): 5.251 0.315 0.491 -2.426 -2.671 -0.438 RESID 93 (T): 5.871 0.205 8.167 -0.302 2.631 0.262 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 87 Average Difference: -0.528 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 88 Average Difference: 0.011 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 87 Average Difference: 0.100 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 83 Average Difference: 0.544 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 81 Average Difference: -0.010 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 87 Average Difference: -0.008 +/- 0.720 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.512 0.824 RESID 2 (A): HA 4.210 4.210 4.702 -0.492 RESID 2 (A): C 177.598 177.598 176.368 1.230 RESID 2 (A): CA 52.440 52.440 51.950 0.490 RESID 2 (A): CB 19.030 19.030 19.241 -0.211 RESID 2 (A): H 8.018 8.018 8.251 -0.233 RESID 3 (L): N 121.125 121.125 120.346 0.779 RESID 3 (L): HA 4.210 4.210 4.195 0.015 RESID 3 (L): C 177.094 177.094 176.435 0.659 RESID 3 (L): CA 55.320 55.320 55.570 -0.250 RESID 3 (L): CB 42.170 42.170 42.020 0.150 RESID 3 (L): H 8.057 8.057 7.665 0.392 RESID 4 (D): N 119.766 119.766 122.790 -3.024 RESID 4 (D): HA 4.475 4.475 4.668 -0.193 RESID 4 (D): C 176.509 176.509 175.284 1.225 RESID 4 (D): CA 54.550 54.550 54.437 0.113 RESID 4 (D): CB 40.950 40.950 41.984 -1.034 RESID 4 (D): H 8.145 8.145 8.724 -0.579 RESID 5 (G): N 108.440 108.440 108.121 0.319 RESID 5 (G): C 173.692 173.692 174.976 -1.284 RESID 5 (G): CA 45.310 45.310 44.627 0.684 RESID 5 (G): H 8.110 8.110 8.179 -0.069 RESID 6 (I): N 119.766 119.766 120.001 -0.235 RESID 6 (I): HA 4.100 4.100 3.601 0.499 RESID 6 (I): C 175.525 175.525 176.901 -1.376 RESID 6 (I): CA 60.710 60.710 63.963 -3.253 RESID 6 (I): CB 38.430 38.430 37.989 0.441 RESID 6 (I): H 7.790 7.790 8.015 -0.225 RESID 7 (R): N 125.657 125.657 118.367 7.290 RESID 7 (R): HA 4.210 4.210 4.423 -0.213 RESID 7 (R): C 175.810 175.810 176.574 -0.764 RESID 7 (R): CA 55.640 55.640 57.217 -1.577 RESID 7 (R): CB 30.990 30.990 31.536 -0.546 RESID 7 (R): H 8.410 8.410 8.033 0.377 RESID 8 (M): N 123.598 123.598 114.577 9.021 RESID 8 (M): HA 4.210 4.210 4.934 -0.724 RESID 8 (M): C 174.950 174.950 175.094 -0.144 RESID 8 (M): CA 55.330 55.330 56.932 -1.603 RESID 8 (M): CB 31.730 31.730 30.913 0.817 RESID 8 (M): H 8.495 8.495 7.826 0.669 RESID 9 (P): HA 4.290 4.290 4.216 0.074 RESID 9 (P): C 176.228 176.228 176.527 -0.299 RESID 9 (P): CA 63.370 63.370 65.887 -2.517 RESID 9 (P): CB 31.820 31.820 31.259 0.560 RESID 10 (D): N 117.952 117.952 112.505 5.447 RESID 10 (D): HA 4.420 4.420 4.607 -0.187 RESID 10 (D): C 176.714 176.714 177.402 -0.688 RESID 10 (D): CA 54.130 54.130 54.775 -0.645 RESID 10 (D): CB 40.430 40.430 41.373 -0.943 RESID 10 (D): H 8.076 8.076 8.374 -0.298 RESID 11 (G): N 108.663 108.663 107.287 1.376 RESID 11 (G): C 173.819 173.819 175.202 -1.383 RESID 11 (G): CA 45.300 45.300 45.559 -0.259 RESID 11 (G): H 8.255 8.255 8.426 -0.171 RESID 12 (C): N 118.179 118.179 120.972 -2.793 RESID 12 (C): HA 4.550 4.550 4.207 0.343 RESID 12 (C): C 174.073 174.073 174.386 -0.313 RESID 12 (C): CA 58.420 58.420 61.501 -3.081 RESID 12 (C): CB 28.400 28.400 27.152 1.248 RESID 12 (C): H 7.850 7.850 8.469 -0.619 RESID 13 (Y): N 120.897 120.897 118.192 2.705 RESID 13 (Y): HA 4.550 4.550 4.574 -0.024 RESID 13 (Y): C 176.748 176.748 175.265 1.483 RESID 13 (Y): CA 58.470 58.470 57.179 1.291 RESID 13 (Y): CB 39.210 39.210 40.953 -1.743 RESID 13 (Y): H 8.550 8.550 7.781 0.769 RESID 14 (A): N 124.750 124.750 127.944 -3.194 RESID 14 (A): HA 4.190 4.190 4.077 0.113 RESID 14 (A): C 177.181 177.181 177.565 -0.384 RESID 14 (A): CA 53.530 53.530 54.528 -0.998 RESID 14 (A): CB 18.630 18.630 19.131 -0.501 RESID 14 (A): H 8.615 8.615 8.083 0.532 RESID 15 (D): N 117.500 117.500 115.631 1.869 RESID 15 (D): HA 4.480 4.480 4.641 -0.161 RESID 15 (D): C 176.708 176.708 176.812 -0.104 RESID 15 (D): CA 53.500 53.500 54.437 -0.937 RESID 15 (D): CB 40.730 40.730 42.160 -1.430 RESID 15 (D): H 7.960 7.960 8.304 -0.344 RESID 16 (G): N 108.891 108.891 108.134 0.757 RESID 16 (G): C 174.373 174.373 173.737 0.636 RESID 16 (G): CA 45.370 45.370 45.944 -0.574 RESID 16 (G): H 8.344 8.344 8.464 -0.120 RESID 17 (T): N 110.929 110.929 110.595 0.334 RESID 17 (T): HA 4.640 4.640 3.947 0.693 RESID 17 (T): C 173.620 173.620 173.243 0.377 RESID 17 (T): CA 60.540 60.540 61.378 -0.838 RESID 17 (T): CB 72.100 72.100 69.945 2.155 RESID 17 (T): H 7.850 7.850 7.360 0.490 RESID 18 (W): N 117.728 117.728 116.948 0.780 RESID 18 (W): HA 4.945 4.945 4.955 -0.010 RESID 18 (W): C 174.164 174.164 173.914 0.250 RESID 18 (W): CA 54.620 54.620 55.955 -1.335 RESID 18 (W): CB 30.650 30.650 30.353 0.297 RESID 18 (W): H 8.640 8.640 7.610 1.030 RESID 19 (E): N 117.728 117.728 118.345 -0.617 RESID 19 (E): HA 4.851 4.851 4.835 0.016 RESID 19 (E): C 174.786 174.786 174.584 0.202 RESID 19 (E): CA 55.710 55.710 54.796 0.914 RESID 19 (E): CB 31.500 31.500 32.397 -0.897 RESID 19 (E): H 8.744 8.744 8.482 0.262 RESID 20 (L): N 126.668 126.668 119.450 7.218 RESID 20 (L): HA 4.880 4.880 4.757 0.123 RESID 20 (L): C 175.123 175.123 175.348 -0.225 RESID 20 (L): CA 53.252 53.252 53.599 -0.347 RESID 20 (L): CB 45.280 45.280 46.831 -1.551 RESID 20 (L): H 8.980 8.980 8.725 0.255 RESID 21 (S): N 121.804 121.804 117.428 4.376 RESID 21 (S): HA 4.894 4.894 5.060 -0.166 RESID 21 (S): C 173.483 173.483 172.824 0.659 RESID 21 (S): CA 57.880 57.880 56.771 1.109 RESID 21 (S): CB 63.920 63.920 64.541 -0.621 RESID 21 (S): H 8.785 8.785 8.480 0.305 RESID 22 (V): N 125.881 125.881 122.402 3.479 RESID 22 (V): HA 4.370 4.370 4.421 -0.051 RESID 22 (V): C 173.953 173.953 174.842 -0.889 RESID 22 (V): CA 60.440 60.440 60.043 0.397 RESID 22 (V): CB 34.350 34.350 35.522 -1.172 RESID 22 (V): H 8.865 8.865 8.283 0.582 RESID 23 (H): N 126.560 126.560 122.091 4.469 RESID 23 (H): HA 5.220 5.220 4.737 0.483 RESID 23 (H): C 174.596 174.596 173.793 0.803 RESID 23 (H): CA 55.250 55.250 55.571 -0.321 RESID 23 (H): CB 30.550 30.550 33.842 -3.292 RESID 23 (H): H 8.810 8.810 8.424 0.386 RESID 24 (V): N 130.587 130.587 123.550 7.037 RESID 24 (V): HA 5.230 5.230 4.814 0.416 RESID 24 (V): C 177.426 177.426 175.826 1.600 RESID 24 (V): CA 55.530 55.530 61.288 -5.758 RESID 24 (V): CB 31.040 31.040 32.183 -1.143 RESID 24 (V): H 9.043 9.043 8.807 0.236 RESID 25 (T): N 122.484 122.484 122.281 0.203 RESID 25 (T): HA 3.970 3.970 4.545 -0.575 RESID 25 (T): C 177.437 177.437 175.854 1.583 RESID 25 (T): CA 66.470 66.470 64.328 2.142 RESID 25 (T): CB 68.220 68.220 69.564 -1.344 RESID 25 (T): H 8.245 8.245 8.689 -0.444 RESID 27 (V): N 114.090 114.090 115.877 -1.787 RESID 27 (V): HA 4.500 4.500 4.231 0.269 RESID 27 (V): CA 54.220 54.220 62.336 -8.116 RESID 27 (V): CB 27.060 27.060 33.361 -6.301 RESID 27 (V): H 6.977 6.977 7.517 -0.540 RESID 28 (N): N 116.829 116.829 116.863 -0.034 RESID 28 (N): HA 4.299 4.299 4.552 -0.253 RESID 28 (N): CA 53.650 53.650 54.307 -0.657 RESID 28 (N): CB 37.110 37.110 38.008 -0.898 RESID 28 (N): H 7.897 7.897 8.044 -0.147 RESID 29 (R): N 114.310 114.310 115.858 -1.548 RESID 29 (R): HA 4.700 4.700 4.744 -0.044 RESID 29 (R): C 173.347 173.347 173.785 -0.438 RESID 29 (R): CA 54.900 54.900 54.520 0.380 RESID 29 (R): CB 34.700 34.700 32.843 1.857 RESID 29 (R): H 6.787 6.787 7.769 -0.982 RESID 30 (D): N 124.071 124.071 118.016 6.055 RESID 30 (D): HA 5.475 5.475 4.657 0.818 RESID 30 (D): C 175.354 175.354 174.563 0.791 RESID 30 (D): CA 53.660 53.660 53.143 0.517 RESID 30 (D): CB 42.260 42.260 42.419 -0.159 RESID 30 (D): H 8.760 8.760 8.354 0.406 RESID 31 (V): N 123.300 123.300 119.041 4.259 RESID 31 (V): HA 4.270 4.270 4.501 -0.231 RESID 31 (V): C 174.203 174.203 174.332 -0.129 RESID 31 (V): CA 60.700 60.700 60.133 0.568 RESID 31 (V): CB 34.620 34.620 36.396 -1.776 RESID 31 (V): H 9.187 9.187 7.756 1.431 RESID 32 (T): N 119.766 119.766 113.522 6.244 RESID 32 (T): HA 5.095 5.095 4.875 0.220 RESID 32 (T): C 173.547 173.547 173.153 0.394 RESID 32 (T): CA 60.550 60.550 60.319 0.231 RESID 32 (T): CB 70.170 70.170 71.097 -0.927 RESID 32 (T): H 8.360 8.360 8.071 0.289 RESID 33 (L): N 124.522 124.522 122.761 1.761 RESID 33 (L): HA 4.590 4.590 4.629 -0.039 RESID 33 (L): C 174.691 174.691 175.950 -1.259 RESID 33 (L): CA 52.580 52.580 53.861 -1.281 RESID 33 (L): CB 45.410 45.410 44.491 0.919 RESID 33 (L): H 8.750 8.750 8.149 0.601 RESID 34 (R): N 122.712 122.712 124.480 -1.768 RESID 34 (R): HA 4.680 4.680 4.688 -0.008 RESID 34 (R): C 175.700 175.700 174.438 1.262 RESID 34 (R): CA 55.420 55.420 55.015 0.405 RESID 34 (R): CB 29.500 29.500 29.520 -0.020 RESID 34 (R): H 8.345 8.345 8.736 -0.391 RESID 35 (V): N 117.728 117.728 118.435 -0.707 RESID 35 (V): HA 4.465 4.465 4.459 0.006 RESID 35 (V): C 173.184 173.184 173.605 -0.421 RESID 35 (V): CA 58.670 58.670 59.647 -0.977 RESID 35 (V): CB 36.050 36.050 35.550 0.500 RESID 35 (V): H 8.640 8.640 7.796 0.844 RESID 36 (T): N 104.359 104.359 109.100 -4.741 RESID 36 (T): HA 4.660 4.660 2.397 2.263 RESID 36 (T): C 174.862 174.862 175.509 -0.647 RESID 36 (T): CA 59.010 59.010 59.348 -0.338 RESID 36 (T): CB 71.570 71.570 71.321 0.249 RESID 36 (T): H 6.220 6.220 7.664 -1.444 RESID 37 (G): N 105.946 105.946 107.265 -1.319 RESID 37 (G): C 173.394 173.394 174.650 -1.256 RESID 37 (G): CA 46.830 46.830 47.214 -0.384 RESID 37 (G): H 9.160 9.160 8.617 0.543 RESID 38 (E): N 113.875 113.875 117.388 -3.513 RESID 38 (E): HA 4.290 4.290 4.314 -0.024 RESID 38 (E): C 176.167 176.167 176.400 -0.233 RESID 38 (E): CA 55.500 55.500 55.952 -0.452 RESID 38 (E): CB 30.950 30.950 29.884 1.066 RESID 38 (E): H 7.500 7.500 7.273 0.227 RESID 39 (V): N 121.577 121.577 122.183 -0.606 RESID 39 (V): HA 3.820 3.820 4.021 -0.201 RESID 39 (V): C 174.651 174.651 175.209 -0.558 RESID 39 (V): CA 63.920 63.920 62.055 1.865 RESID 39 (V): CB 31.590 31.590 32.709 -1.119 RESID 39 (V): H 7.260 7.260 7.703 -0.443 RESID 40 (H): N 123.391 123.391 125.692 -2.301 RESID 40 (H): HA 5.212 5.212 4.588 0.624 RESID 40 (H): C 177.440 177.440 176.463 0.977 RESID 40 (H): CA 54.660 54.660 56.221 -1.561 RESID 40 (H): CB 30.910 30.910 31.126 -0.216 RESID 40 (H): H 8.285 8.285 8.508 -0.223 RESID 41 (I): N 124.071 124.071 124.585 -0.514 RESID 41 (I): HA 3.530 3.530 3.795 -0.265 RESID 41 (I): C 178.941 178.941 177.770 1.171 RESID 41 (I): CA 62.330 62.330 65.343 -3.013 RESID 41 (I): CB 34.230 34.230 37.916 -3.686 RESID 41 (I): H 8.863 8.863 8.555 0.308 RESID 42 (G): N 106.853 106.853 104.580 2.273 RESID 42 (G): C 175.669 175.669 175.470 0.199 RESID 42 (G): CA 45.320 45.320 46.239 -0.918 RESID 42 (G): H 9.720 9.720 8.704 1.016 RESID 43 (G): N 109.571 109.571 109.377 0.194 RESID 43 (G): C 175.847 175.847 175.404 0.443 RESID 43 (G): CA 47.000 47.000 45.488 1.512 RESID 43 (G): H 6.950 6.950 8.244 -1.294 RESID 44 (V): N 123.163 123.163 124.614 -1.451 RESID 44 (V): HA 3.115 3.115 3.525 -0.410 RESID 44 (V): C 176.804 176.804 177.953 -1.149 RESID 44 (V): CA 66.660 66.660 67.195 -0.535 RESID 44 (V): CB 30.730 30.730 31.998 -1.268 RESID 44 (V): H 7.860 7.860 8.749 -0.889 RESID 45 (M): N 115.913 115.913 117.301 -1.388 RESID 45 (M): HA 3.410 3.410 4.173 -0.763 RESID 45 (M): C 176.881 176.881 178.157 -1.276 RESID 45 (M): CA 59.830 59.830 59.397 0.433 RESID 45 (M): CB 32.310 32.310 31.824 0.486 RESID 45 (M): H 7.940 7.940 7.735 0.205 RESID 46 (L): N 118.291 118.291 121.421 -3.130 RESID 46 (L): HA 3.940 3.940 4.167 -0.227 RESID 46 (L): C 179.178 179.178 179.432 -0.254 RESID 46 (L): CA 58.500 58.500 58.178 0.322 RESID 46 (L): CB 41.930 41.930 41.189 0.741 RESID 46 (L): H 7.550 7.550 7.801 -0.251 RESID 47 (K): N 118.142 118.142 119.328 -1.186 RESID 47 (K): HA 3.870 3.870 4.268 -0.398 RESID 47 (K): C 178.616 178.616 179.271 -0.655 RESID 47 (K): CA 57.980 57.980 59.205 -1.225 RESID 47 (K): CB 32.320 32.320 32.109 0.211 RESID 47 (K): H 7.665 7.665 8.778 -1.113 RESID 48 (L): N 119.385 119.385 120.435 -1.050 RESID 48 (L): HA 3.570 3.570 4.297 -0.727 RESID 48 (L): C 177.405 177.405 177.830 -0.425 RESID 48 (L): CA 57.790 57.790 57.777 0.013 RESID 48 (L): CB 41.590 41.590 42.107 -0.517 RESID 48 (L): H 7.975 7.975 7.630 0.345 RESID 49 (V): N 116.141 116.141 120.476 -4.335 RESID 49 (V): HA 2.990 2.990 3.570 -0.580 RESID 49 (V): C 178.564 178.564 178.476 0.088 RESID 49 (V): CA 66.310 66.310 67.003 -0.693 RESID 49 (V): CB 31.300 31.300 31.903 -0.603 RESID 49 (V): H 7.615 7.615 8.987 -1.372 RESID 50 (E): N 118.631 118.631 118.253 0.378 RESID 50 (E): HA 3.965 3.965 4.104 -0.139 RESID 50 (E): C 178.030 178.030 179.109 -1.079 RESID 50 (E): CA 58.500 58.500 59.113 -0.613 RESID 50 (E): CB 29.610 29.610 29.387 0.223 RESID 50 (E): H 7.575 7.575 8.946 -1.371 RESID 51 (K): N 117.053 117.053 119.283 -2.230 RESID 51 (K): HA 4.130 4.130 4.114 0.016 RESID 51 (K): C 176.956 176.956 178.098 -1.142 RESID 51 (K): CA 56.660 56.660 58.817 -2.157 RESID 51 (K): CB 32.660 32.660 33.138 -0.478 RESID 51 (K): H 7.490 7.490 7.483 0.007 RESID 52 (L): N 119.460 119.460 119.843 -0.383 RESID 52 (L): HA 4.122 4.122 4.499 -0.377 RESID 52 (L): C 176.645 176.645 174.964 1.681 RESID 52 (L): CA 56.660 56.660 53.515 3.145 RESID 52 (L): CB 42.700 42.700 41.406 1.294 RESID 52 (L): H 7.470 7.470 7.912 -0.442 RESID 55 (K): C 175.670 175.670 175.213 0.457 RESID 56 (K): N 122.430 122.430 118.437 3.993 RESID 56 (K): HA 4.030 4.030 4.157 -0.127 RESID 56 (K): C 172.850 172.850 175.591 -2.741 RESID 56 (K): CA 54.530 54.530 56.365 -1.835 RESID 56 (K): CB 34.440 34.440 33.264 1.176 RESID 56 (K): H 7.245 7.245 7.661 -0.416 RESID 57 (D): N 118.867 118.867 122.661 -3.794 RESID 57 (D): HA 4.530 4.530 4.097 0.433 RESID 57 (D): C 176.710 176.710 175.309 1.401 RESID 57 (D): CA 52.500 52.500 53.136 -0.636 RESID 57 (D): CB 40.320 40.320 42.004 -1.684 RESID 57 (D): H 7.867 7.867 8.281 -0.414 RESID 58 (W): N 128.827 128.827 121.604 7.223 RESID 58 (W): HA 4.540 4.540 3.765 0.775 RESID 58 (W): C 178.390 178.390 177.064 1.326 RESID 58 (W): CA 52.860 52.860 57.881 -5.021 RESID 58 (W): CB 29.420 29.420 28.822 0.598 RESID 58 (W): H 8.790 8.790 7.888 0.902 RESID 59 (S): N 117.724 117.724 113.893 3.831 RESID 59 (S): HA 4.143 4.143 4.357 -0.214 RESID 59 (S): C 174.471 174.471 175.019 -0.548 RESID 59 (S): CA 62.350 62.350 59.989 2.361 RESID 59 (S): CB 63.110 63.110 62.758 0.352 RESID 59 (S): H 8.637 8.637 8.194 0.443 RESID 60 (D): N 121.042 121.042 118.368 2.674 RESID 60 (D): C 176.206 176.206 175.669 0.537 RESID 60 (D): CB 42.560 42.560 41.952 0.608 RESID 60 (D): H 8.895 8.895 7.886 1.009 RESID 61 (H): N 121.519 121.519 118.608 2.911 RESID 61 (H): HA 4.490 4.490 4.520 -0.030 RESID 61 (H): C 174.546 174.546 173.869 0.677 RESID 61 (H): CA 57.940 57.940 54.539 3.401 RESID 61 (H): CB 39.410 39.410 30.528 8.882 RESID 61 (H): H 7.958 7.958 7.520 0.438 RESID 62 (A): N 122.256 122.256 119.528 2.728 RESID 62 (A): C 175.294 175.294 174.549 0.745 RESID 62 (A): CB 22.470 22.470 22.409 0.061 RESID 62 (A): H 8.575 8.575 8.519 0.056 RESID 63 (L): N 118.904 118.904 119.581 -0.677 RESID 63 (L): HA 5.654 5.654 4.929 0.725 RESID 63 (L): C 174.445 174.445 176.151 -1.706 RESID 63 (L): CA 53.930 53.930 53.063 0.867 RESID 63 (L): CB 44.300 44.300 42.770 1.530 RESID 63 (L): H 9.150 9.150 8.672 0.478 RESID 64 (W): N 125.367 125.367 127.415 -2.048 RESID 64 (W): C 174.010 174.010 174.337 -0.327 RESID 64 (W): CB 32.210 32.210 30.142 2.068 RESID 64 (W): H 9.590 9.590 8.413 1.177 RESID 65 (W): N 129.982 129.982 130.454 -0.472 RESID 65 (W): HA 4.980 4.980 4.420 0.560 RESID 65 (W): C 174.335 174.335 175.680 -1.345 RESID 65 (W): CA 51.440 51.440 54.533 -3.093 RESID 65 (W): CB 30.490 30.490 30.163 0.327 RESID 65 (W): H 8.277 8.277 8.446 -0.169 RESID 66 (E): N 129.112 129.112 125.813 3.299 RESID 66 (E): HA 3.300 3.300 3.407 -0.107 RESID 66 (E): C 178.595 178.595 176.883 1.712 RESID 66 (E): CA 59.920 59.920 57.989 1.931 RESID 66 (E): CB 29.060 29.060 29.014 0.046 RESID 66 (E): H 8.969 8.969 8.378 0.591 RESID 67 (K): N 117.492 117.492 119.625 -2.133 RESID 67 (K): HA 3.702 3.702 3.811 -0.109 RESID 67 (K): C 176.361 176.361 176.769 -0.408 RESID 67 (K): CA 58.660 58.660 59.093 -0.433 RESID 67 (K): CB 32.020 32.020 31.986 0.034 RESID 67 (K): H 7.860 7.860 8.166 -0.306 RESID 68 (K): N 121.233 121.233 115.840 5.393 RESID 68 (K): HA 3.935 3.935 4.020 -0.085 RESID 68 (K): C 174.183 174.183 175.362 -1.179 RESID 68 (K): CA 53.400 53.400 55.407 -2.007 RESID 68 (K): CB 32.200 32.200 32.475 -0.275 RESID 68 (K): H 7.500 7.500 7.240 0.260 RESID 69 (R): N 121.125 121.125 117.352 3.773 RESID 69 (R): HA 2.890 2.890 4.328 -1.438 RESID 69 (R): C 173.984 173.984 175.006 -1.022 RESID 69 (R): CA 56.316 56.316 56.900 -0.584 RESID 69 (R): CB 27.090 27.090 26.670 0.420 RESID 69 (R): H 7.500 7.500 7.672 -0.172 RESID 70 (T): N 110.478 110.478 113.264 -2.786 RESID 70 (T): HA 4.650 4.650 3.930 0.720 RESID 70 (T): C 171.846 171.846 173.035 -1.189 RESID 70 (T): CA 61.630 61.630 60.102 1.528 RESID 70 (T): CB 72.210 72.210 70.317 1.893 RESID 70 (T): H 6.280 6.280 7.722 -1.442 RESID 71 (W): N 127.244 127.244 126.114 1.130 RESID 71 (W): HA 4.750 4.750 5.490 -0.740 RESID 71 (W): C 177.303 177.303 176.476 0.827 RESID 71 (W): CA 56.240 56.240 56.244 -0.004 RESID 71 (W): CB 30.500 30.500 30.452 0.048 RESID 71 (W): H 8.795 8.795 8.118 0.677 RESID 72 (L): N 125.202 125.202 121.869 3.333 RESID 72 (L): HA 4.500 4.500 4.735 -0.235 RESID 72 (L): C 175.667 175.667 176.397 -0.730 RESID 72 (L): CA 52.510 52.510 54.202 -1.692 RESID 72 (L): CB 38.240 38.240 41.158 -2.918 RESID 72 (L): H 9.175 9.175 8.129 1.046 RESID 73 (L): N 119.170 119.170 123.873 -4.703 RESID 73 (L): HA 4.380 4.380 4.509 -0.129 RESID 73 (L): C 178.139 178.139 176.774 1.365 RESID 73 (L): CA 54.700 54.700 55.506 -0.806 RESID 73 (L): CB 42.170 42.170 42.836 -0.666 RESID 73 (L): H 7.280 7.280 8.482 -1.202 RESID 74 (K): N 119.766 119.766 118.301 1.465 RESID 74 (K): HA 4.435 4.435 4.345 0.090 RESID 74 (K): C 176.601 176.601 177.315 -0.714 RESID 74 (K): CA 54.660 54.660 56.621 -1.961 RESID 74 (K): CB 28.540 28.540 33.519 -4.979 RESID 74 (K): H 7.865 7.865 7.788 0.077 RESID 75 (T): N 115.636 115.636 114.351 1.285 RESID 75 (T): HA 3.800 3.800 4.313 -0.513 RESID 75 (T): C 174.806 174.806 175.271 -0.465 RESID 75 (T): CA 64.650 64.650 63.628 1.022 RESID 75 (T): CB 68.260 68.260 68.972 -0.712 RESID 75 (T): H 7.910 7.910 8.679 -0.769 RESID 76 (H): N 116.767 116.767 117.522 -0.755 RESID 76 (H): C 176.370 176.370 174.507 1.863 RESID 76 (H): CB 30.210 30.210 29.954 0.256 RESID 76 (H): H 8.965 8.965 8.230 0.735 RESID 77 (W): N 123.905 123.905 118.073 5.832 RESID 77 (W): C 175.584 175.584 175.132 0.452 RESID 77 (W): CB 30.390 30.390 28.745 1.645 RESID 77 (W): H 7.635 7.635 7.523 0.112 RESID 78 (T): N 108.440 108.440 113.939 -5.499 RESID 78 (T): HA 4.900 4.900 4.138 0.762 RESID 78 (T): C 175.691 175.691 176.383 -0.692 RESID 78 (T): CA 59.500 59.500 63.633 -4.133 RESID 78 (T): CB 70.600 70.600 69.401 1.198 RESID 78 (T): H 7.030 7.030 7.548 -0.518 RESID 79 (L): N 119.766 119.766 121.214 -1.448 RESID 79 (L): HA 4.040 4.040 4.012 0.028 RESID 79 (L): C 179.734 179.734 179.054 0.680 RESID 79 (L): CA 58.750 58.750 59.403 -0.652 RESID 79 (L): CB 40.450 40.450 40.719 -0.269 RESID 79 (L): H 8.045 8.045 8.603 -0.558 RESID 80 (D): N 118.407 118.407 119.864 -1.457 RESID 80 (D): HA 4.440 4.440 4.365 0.075 RESID 80 (D): C 179.152 179.152 178.668 0.484 RESID 80 (D): CA 57.320 57.320 56.991 0.329 RESID 80 (D): CB 40.320 40.320 40.285 0.035 RESID 80 (D): H 8.935 8.935 8.830 0.105 RESID 81 (K): N 123.300 123.300 119.868 3.432 RESID 81 (K): HA 3.700 3.700 3.852 -0.152 RESID 81 (K): C 178.721 178.721 177.957 0.764 RESID 81 (K): CA 59.020 59.020 58.899 0.121 RESID 81 (K): CB 31.640 31.640 31.819 -0.179 RESID 81 (K): H 8.055 8.055 8.282 -0.227 RESID 82 (Y): N 115.690 115.690 117.450 -1.760 RESID 82 (Y): HA 4.580 4.580 4.687 -0.107 RESID 82 (Y): C 176.164 176.164 175.905 0.259 RESID 82 (Y): CA 61.750 61.750 59.271 2.479 RESID 82 (Y): CB 40.750 40.750 39.399 1.351 RESID 82 (Y): H 7.730 7.730 7.742 -0.012 RESID 83 (G): N 108.212 108.212 107.074 1.138 RESID 83 (G): C 174.555 174.555 174.454 0.101 RESID 83 (G): CA 45.510 45.510 44.919 0.591 RESID 83 (G): H 8.030 8.030 8.022 0.008 RESID 84 (I): N 122.960 122.960 120.487 2.473 RESID 84 (I): HA 3.370 3.370 4.139 -0.769 RESID 84 (I): C 173.611 173.611 175.005 -1.394 RESID 84 (I): CA 61.700 61.700 61.415 0.285 RESID 84 (I): CB 37.610 37.610 39.070 -1.460 RESID 84 (I): H 7.850 7.850 7.864 -0.014 RESID 85 (Q): N 125.429 125.429 124.288 1.141 RESID 85 (Q): HA 3.880 3.880 3.648 0.232 RESID 85 (Q): C 174.756 174.756 175.056 -0.300 RESID 85 (Q): CA 53.720 53.720 54.750 -1.030 RESID 85 (Q): CB 31.150 31.150 30.759 0.391 RESID 85 (Q): H 7.700 7.700 8.078 -0.378 RESID 86 (A): N 118.217 118.217 120.844 -2.627 RESID 86 (A): HA 3.800 3.800 4.406 -0.606 RESID 86 (A): C 177.201 177.201 177.400 -0.199 RESID 86 (A): CA 54.080 54.080 53.252 0.828 RESID 86 (A): CB 18.410 18.410 18.768 -0.358 RESID 86 (A): H 6.886 6.886 8.061 -1.175 RESID 87 (D): N 113.647 113.647 117.599 -3.952 RESID 87 (D): HA 4.420 4.420 4.519 -0.099 RESID 87 (D): C 176.218 176.218 175.184 1.034 RESID 87 (D): CA 54.060 54.060 53.826 0.234 RESID 87 (D): CB 39.600 39.600 40.913 -1.313 RESID 87 (D): H 8.223 8.223 7.998 0.225 RESID 88 (A): N 124.145 124.145 123.067 1.078 RESID 88 (A): HA 4.306 4.306 4.521 -0.215 RESID 88 (A): C 176.630 176.630 176.212 0.418 RESID 88 (A): CA 53.320 53.320 51.566 1.754 RESID 88 (A): CB 20.020 20.020 19.571 0.449 RESID 88 (A): H 7.941 7.941 7.063 0.878 RESID 89 (K): N 120.897 120.897 126.495 -5.598 RESID 89 (K): HA 4.826 4.826 4.791 0.035 RESID 89 (K): C 176.161 176.161 176.092 0.069 RESID 89 (K): CA 54.736 54.736 55.034 -0.298 RESID 89 (K): CB 32.390 32.390 32.166 0.224 RESID 89 (K): H 8.500 8.500 8.588 -0.088 RESID 90 (L): N 122.960 122.960 124.970 -2.010 RESID 90 (L): HA 5.075 5.075 4.226 0.849 RESID 90 (L): C 176.394 176.394 175.818 0.576 RESID 90 (L): CA 53.060 53.060 54.697 -1.637 RESID 90 (L): CB 44.850 44.850 43.017 1.833 RESID 90 (L): H 8.566 8.566 8.671 -0.105 RESID 91 (Q): N 119.538 119.538 114.890 4.648 RESID 91 (Q): HA 5.710 5.710 4.822 0.888 RESID 91 (Q): C 174.144 174.144 174.682 -0.538 RESID 91 (Q): CA 54.360 54.360 54.305 0.055 RESID 91 (Q): CB 32.290 32.290 32.622 -0.332 RESID 91 (Q): H 9.060 9.060 7.730 1.330 RESID 92 (F): N 125.674 125.674 120.277 5.397 RESID 92 (F): HA 5.700 5.700 5.404 0.296 RESID 92 (F): C 174.537 174.537 173.970 0.567 RESID 92 (F): CA 54.190 54.190 56.544 -2.354 RESID 92 (F): CB 41.080 41.080 43.596 -2.516 RESID 92 (F): H 9.290 9.290 9.585 -0.295 RESID 93 (T): N 124.543 124.543 116.647 7.896 RESID 93 (T): HA 5.100 5.100 4.882 0.218 RESID 93 (T): C 180.164 180.164 171.772 8.392 RESID 93 (T): CA 58.830 58.830 59.561 -0.731 RESID 93 (T): CB 73.610 73.610 71.162 2.448 RESID 93 (T): H 8.945 8.945 8.666 0.279 N HA C CA CB H RESID 3 (L): 0.779 0.015 0.659 -0.250 0.150 0.392 RESID 4 (D): -3.024 -0.193 1.225 0.113 -1.034 -0.579 RESID 5 (G): 0.319 ----- -1.284 0.684 ----- -0.069 RESID 6 (I): -0.235 0.499 -1.376 -3.253 0.441 -0.225 RESID 7 (R): 7.290 -0.213 -0.764 -1.577 -0.546 0.377 RESID 8 (M): 9.021 -0.724 -0.144 -1.603 0.817 0.669 RESID 9 (P): ----- 0.074 -0.299 -2.517 0.560 ----- RESID 10 (D): 5.447 -0.187 -0.688 -0.645 -0.943 -0.298 RESID 11 (G): 1.376 ----- -1.383 -0.259 ----- -0.171 RESID 12 (C): -2.793 0.343 -0.313 -3.081 1.248 -0.619 RESID 13 (Y): 2.705 -0.024 1.483 1.291 -1.743 0.769 RESID 14 (A): -3.194 0.113 -0.384 -0.998 -0.501 0.532 RESID 15 (D): 1.869 -0.161 -0.104 -0.937 -1.430 -0.344 RESID 16 (G): 0.757 ----- 0.636 -0.574 ----- -0.120 RESID 17 (T): 0.334 0.693 0.377 -0.838 2.155 0.490 RESID 18 (W): 0.780 -0.010 0.250 -1.335 0.297 1.030 RESID 19 (E): -0.617 0.016 0.202 0.914 -0.897 0.262 RESID 20 (L): 7.218 0.123 -0.225 -0.347 -1.551 0.255 RESID 21 (S): 4.376 -0.166 0.659 1.109 -0.621 0.305 RESID 22 (V): 3.479 -0.051 -0.889 0.397 -1.172 0.582 RESID 23 (H): 4.469 0.483 0.803 -0.321 -3.292 0.386 RESID 24 (V): 7.037 0.416 1.600 -5.758 -1.143 0.236 RESID 25 (T): 0.203 -0.575 1.583 2.142 -1.344 -0.444 RESID 27 (V): -1.787 0.269 ----- -8.116 -6.301 -0.540 RESID 28 (N): -0.034 -0.253 ----- -0.657 -0.898 -0.147 RESID 29 (R): -1.548 -0.044 -0.438 0.380 1.857 -0.982 RESID 30 (D): 6.055 0.818 0.791 0.517 -0.159 0.406 RESID 31 (V): 4.259 -0.231 -0.129 0.568 -1.776 1.431 RESID 32 (T): 6.244 0.220 0.394 0.231 -0.927 0.289 RESID 33 (L): 1.761 -0.039 -1.259 -1.281 0.919 0.601 RESID 34 (R): -1.768 -0.008 1.262 0.405 -0.020 -0.391 RESID 35 (V): -0.707 0.006 -0.421 -0.977 0.500 0.844 RESID 36 (T): -4.741 2.263 -0.647 -0.338 0.249 -1.444 RESID 37 (G): -1.319 ----- -1.256 -0.384 ----- 0.543 RESID 38 (E): -3.513 -0.024 -0.233 -0.452 1.066 0.227 RESID 39 (V): -0.606 -0.201 -0.558 1.865 -1.119 -0.443 RESID 40 (H): -2.301 0.624 0.977 -1.561 -0.216 -0.223 RESID 41 (I): -0.514 -0.265 1.171 -3.013 -3.686 0.308 RESID 42 (G): 2.273 ----- 0.199 -0.918 ----- 1.016 RESID 43 (G): 0.194 ----- 0.443 1.512 ----- -1.294 RESID 44 (V): -1.451 -0.410 -1.149 -0.535 -1.268 -0.889 RESID 45 (M): -1.388 -0.763 -1.276 0.433 0.486 0.205 RESID 46 (L): -3.130 -0.227 -0.254 0.322 0.741 -0.251 RESID 47 (K): -1.186 -0.398 -0.655 -1.225 0.211 -1.113 RESID 48 (L): -1.050 -0.727 -0.425 0.013 -0.517 0.345 RESID 49 (V): -4.335 -0.580 0.088 -0.693 -0.603 -1.372 RESID 50 (E): 0.378 -0.139 -1.079 -0.613 0.223 -1.371 RESID 51 (K): -2.230 0.016 -1.142 -2.157 -0.478 0.007 RESID 52 (L): -0.383 -0.377 1.681 3.145 1.294 -0.442 RESID 55 (K): ----- ----- 0.457 ----- ----- ----- RESID 56 (K): 3.993 -0.127 -2.741 -1.835 1.176 -0.416 RESID 57 (D): -3.794 0.433 1.401 -0.636 -1.684 -0.414 RESID 58 (W): 7.223 0.775 1.326 -5.021 0.598 0.902 RESID 59 (S): 3.831 -0.214 -0.548 2.361 0.352 0.443 RESID 60 (D): 2.674 ----- 0.537 ----- 0.608 1.009 RESID 61 (H): 2.911 -0.030 0.677 3.401 8.882 0.438 RESID 62 (A): 2.728 ----- 0.745 ----- 0.061 0.056 RESID 63 (L): -0.677 0.725 -1.706 0.867 1.530 0.478 RESID 64 (W): -2.048 ----- -0.327 ----- 2.068 1.177 RESID 65 (W): -0.472 0.560 -1.345 -3.093 0.327 -0.169 RESID 66 (E): 3.299 -0.107 1.712 1.931 0.046 0.591 RESID 67 (K): -2.133 -0.109 -0.408 -0.433 0.034 -0.306 RESID 68 (K): 5.393 -0.085 -1.179 -2.007 -0.275 0.260 RESID 69 (R): 3.773 -1.438 -1.022 -0.584 0.420 -0.172 RESID 70 (T): -2.786 0.720 -1.189 1.528 1.893 -1.442 RESID 71 (W): 1.130 -0.740 0.827 -0.004 0.048 0.677 RESID 72 (L): 3.333 -0.235 -0.730 -1.692 -2.918 1.046 RESID 73 (L): -4.703 -0.129 1.365 -0.806 -0.666 -1.202 RESID 74 (K): 1.465 0.090 -0.714 -1.961 -4.979 0.077 RESID 75 (T): 1.285 -0.513 -0.465 1.022 -0.712 -0.769 RESID 76 (H): -0.755 ----- 1.863 ----- 0.256 0.735 RESID 77 (W): 5.832 ----- 0.452 ----- 1.645 0.112 RESID 78 (T): -5.499 0.762 -0.692 -4.133 1.198 -0.518 RESID 79 (L): -1.448 0.028 0.680 -0.652 -0.269 -0.558 RESID 80 (D): -1.457 0.075 0.484 0.329 0.035 0.105 RESID 81 (K): 3.432 -0.152 0.764 0.121 -0.179 -0.227 RESID 82 (Y): -1.760 -0.107 0.259 2.479 1.351 -0.012 RESID 83 (G): 1.138 ----- 0.101 0.591 ----- 0.008 RESID 84 (I): 2.473 -0.769 -1.394 0.285 -1.460 -0.014 RESID 85 (Q): 1.141 0.232 -0.300 -1.030 0.391 -0.378 RESID 86 (A): -2.627 -0.606 -0.199 0.828 -0.358 -1.175 RESID 87 (D): -3.952 -0.099 1.034 0.234 -1.313 0.225 RESID 88 (A): 1.078 -0.215 0.418 1.754 0.449 0.878 RESID 89 (K): -5.598 0.035 0.069 -0.298 0.224 -0.088 RESID 90 (L): -2.010 0.849 0.576 -1.637 1.833 -0.105 RESID 91 (Q): 4.648 0.888 -0.538 0.055 -0.332 1.330 RESID 92 (F): 5.397 0.296 0.567 -2.354 -2.516 -0.295 RESID 93 (T): 7.896 0.218 8.392 -0.731 2.448 0.279 DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 87 Average Difference: -0.804 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 88 Average Difference: -0.004 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 87 Average Difference: -0.094 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.897 ppm Count: 83 Average Difference: 0.504 +/- 1.840 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 81 Average Difference: 0.135 +/- 1.795 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 87 Average Difference: -0.012 +/- 0.659 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.639 1.697 RESID 2 (A): HA 4.210 4.210 4.578 -0.368 RESID 2 (A): C 177.598 177.598 176.953 0.645 RESID 2 (A): CA 52.440 52.440 51.734 0.706 RESID 2 (A): CB 19.030 19.030 18.725 0.305 RESID 2 (A): H 8.018 8.018 8.115 -0.097 RESID 3 (L): N 121.125 121.125 121.215 -0.090 RESID 3 (L): HA 4.210 4.210 4.108 0.102 RESID 3 (L): C 177.094 177.094 177.644 -0.550 RESID 3 (L): CA 55.320 55.320 56.934 -1.614 RESID 3 (L): CB 42.170 42.170 41.828 0.342 RESID 3 (L): H 8.057 8.057 8.308 -0.251 RESID 4 (D): N 119.766 119.766 117.182 2.584 RESID 4 (D): HA 4.475 4.475 4.322 0.153 RESID 4 (D): C 176.509 176.509 176.078 0.431 RESID 4 (D): CA 54.550 54.550 55.597 -1.047 RESID 4 (D): CB 40.950 40.950 39.644 1.306 RESID 4 (D): H 8.145 8.145 8.569 -0.424 RESID 5 (G): N 108.440 108.440 104.861 3.579 RESID 5 (G): C 173.692 173.692 175.285 -1.593 RESID 5 (G): CA 45.310 45.310 45.197 0.113 RESID 5 (G): H 8.110 8.110 7.922 0.188 RESID 6 (I): N 119.766 119.766 121.379 -1.613 RESID 6 (I): HA 4.100 4.100 3.641 0.459 RESID 6 (I): C 175.525 175.525 176.943 -1.418 RESID 6 (I): CA 60.710 60.710 64.171 -3.461 RESID 6 (I): CB 38.430 38.430 37.840 0.590 RESID 6 (I): H 7.790 7.790 7.460 0.330 RESID 7 (R): N 125.657 125.657 120.139 5.518 RESID 7 (R): HA 4.210 4.210 4.188 0.022 RESID 7 (R): C 175.810 175.810 176.326 -0.516 RESID 7 (R): CA 55.640 55.640 57.975 -2.335 RESID 7 (R): CB 30.990 30.990 30.406 0.584 RESID 7 (R): H 8.410 8.410 8.092 0.318 RESID 8 (M): N 123.598 123.598 113.614 9.984 RESID 8 (M): HA 4.210 4.210 5.052 -0.842 RESID 8 (M): C 174.950 174.950 173.776 1.174 RESID 8 (M): CA 55.330 55.330 53.222 2.108 RESID 8 (M): CB 31.730 31.730 33.116 -1.386 RESID 8 (M): H 8.495 8.495 8.159 0.336 RESID 9 (P): HA 4.290 4.290 4.284 0.006 RESID 9 (P): C 176.228 176.228 176.522 -0.294 RESID 9 (P): CA 63.370 63.370 65.244 -1.874 RESID 9 (P): CB 31.820 31.820 30.832 0.988 RESID 10 (D): N 117.952 117.952 115.909 2.043 RESID 10 (D): HA 4.420 4.420 4.555 -0.135 RESID 10 (D): C 176.714 176.714 176.778 -0.064 RESID 10 (D): CA 54.130 54.130 53.843 0.287 RESID 10 (D): CB 40.430 40.430 40.876 -0.446 RESID 10 (D): H 8.076 8.076 7.826 0.250 RESID 11 (G): N 108.663 108.663 106.306 2.357 RESID 11 (G): C 173.819 173.819 174.363 -0.544 RESID 11 (G): CA 45.300 45.300 45.595 -0.295 RESID 11 (G): H 8.255 8.255 7.702 0.553 RESID 12 (C): N 118.179 118.179 119.501 -1.322 RESID 12 (C): HA 4.550 4.550 4.161 0.389 RESID 12 (C): C 174.073 174.073 174.539 -0.466 RESID 12 (C): CA 58.420 58.420 61.653 -3.233 RESID 12 (C): CB 28.400 28.400 28.560 -0.160 RESID 12 (C): H 7.850 7.850 8.171 -0.321 RESID 13 (Y): N 120.897 120.897 119.808 1.089 RESID 13 (Y): HA 4.550 4.550 4.443 0.107 RESID 13 (Y): C 176.748 176.748 175.414 1.334 RESID 13 (Y): CA 58.470 58.470 58.205 0.265 RESID 13 (Y): CB 39.210 39.210 40.054 -0.844 RESID 13 (Y): H 8.550 8.550 8.104 0.446 RESID 14 (A): N 124.750 124.750 123.577 1.173 RESID 14 (A): HA 4.190 4.190 3.981 0.209 RESID 14 (A): C 177.181 177.181 177.417 -0.236 RESID 14 (A): CA 53.530 53.530 53.386 0.144 RESID 14 (A): CB 18.630 18.630 18.974 -0.345 RESID 14 (A): H 8.615 8.615 6.671 1.944 RESID 15 (D): N 117.500 117.500 117.693 -0.193 RESID 15 (D): HA 4.480 4.480 4.644 -0.164 RESID 15 (D): C 176.708 176.708 176.737 -0.029 RESID 15 (D): CA 53.500 53.500 54.070 -0.570 RESID 15 (D): CB 40.730 40.730 41.314 -0.584 RESID 15 (D): H 7.960 7.960 8.570 -0.610 RESID 16 (G): N 108.891 108.891 106.038 2.853 RESID 16 (G): C 174.373 174.373 173.680 0.693 RESID 16 (G): CA 45.370 45.370 46.201 -0.831 RESID 16 (G): H 8.344 8.344 8.585 -0.241 RESID 17 (T): N 110.929 110.929 108.089 2.840 RESID 17 (T): HA 4.640 4.640 4.636 0.004 RESID 17 (T): C 173.620 173.620 172.585 1.035 RESID 17 (T): CA 60.540 60.540 60.449 0.091 RESID 17 (T): CB 72.100 72.100 70.108 1.992 RESID 17 (T): H 7.850 7.850 7.405 0.445 RESID 18 (W): N 117.728 117.728 117.500 0.228 RESID 18 (W): HA 4.945 4.945 5.056 -0.111 RESID 18 (W): C 174.164 174.164 174.002 0.162 RESID 18 (W): CA 54.620 54.620 56.548 -1.928 RESID 18 (W): CB 30.650 30.650 30.525 0.125 RESID 18 (W): H 8.640 8.640 7.483 1.157 RESID 19 (E): N 117.728 117.728 118.393 -0.665 RESID 19 (E): HA 4.851 4.851 4.828 0.023 RESID 19 (E): C 174.786 174.786 174.499 0.287 RESID 19 (E): CA 55.710 55.710 54.740 0.970 RESID 19 (E): CB 31.500 31.500 32.503 -1.003 RESID 19 (E): H 8.744 8.744 8.485 0.259 RESID 20 (L): N 126.668 126.668 119.209 7.459 RESID 20 (L): HA 4.880 4.880 4.652 0.228 RESID 20 (L): C 175.123 175.123 175.198 -0.075 RESID 20 (L): CA 53.252 53.252 53.418 -0.166 RESID 20 (L): CB 45.280 45.280 46.621 -1.341 RESID 20 (L): H 8.980 8.980 8.835 0.145 RESID 21 (S): N 121.804 121.804 117.085 4.719 RESID 21 (S): HA 4.894 4.894 5.014 -0.120 RESID 21 (S): C 173.483 173.483 172.752 0.731 RESID 21 (S): CA 57.880 57.880 57.040 0.840 RESID 21 (S): CB 63.920 63.920 64.711 -0.791 RESID 21 (S): H 8.785 8.785 8.304 0.481 RESID 22 (V): N 125.881 125.881 122.230 3.651 RESID 22 (V): HA 4.370 4.370 4.263 0.107 RESID 22 (V): C 173.953 173.953 174.351 -0.398 RESID 22 (V): CA 60.440 60.440 60.116 0.324 RESID 22 (V): CB 34.350 34.350 35.129 -0.779 RESID 22 (V): H 8.865 8.865 8.277 0.588 RESID 23 (H): N 126.560 126.560 123.502 3.058 RESID 23 (H): HA 5.220 5.220 4.867 0.353 RESID 23 (H): C 174.596 174.596 174.253 0.343 RESID 23 (H): CA 55.250 55.250 55.589 -0.339 RESID 23 (H): CB 30.550 30.550 32.414 -1.864 RESID 23 (H): H 8.810 8.810 8.524 0.286 RESID 24 (V): N 130.587 130.587 127.711 2.876 RESID 24 (V): HA 5.230 5.230 4.535 0.695 RESID 24 (V): C 177.426 177.426 176.887 0.539 RESID 24 (V): CA 55.530 55.530 62.879 -7.348 RESID 24 (V): CB 31.040 31.040 31.944 -0.904 RESID 24 (V): H 9.043 9.043 8.910 0.133 RESID 25 (T): N 122.484 122.484 121.832 0.652 RESID 25 (T): HA 3.970 3.970 4.213 -0.243 RESID 25 (T): C 177.437 177.437 175.413 2.024 RESID 25 (T): CA 66.470 66.470 65.130 1.339 RESID 25 (T): CB 68.220 68.220 69.193 -0.973 RESID 25 (T): H 8.245 8.245 9.158 -0.913 RESID 27 (V): N 114.090 114.090 115.595 -1.505 RESID 27 (V): HA 4.500 4.500 4.112 0.388 RESID 27 (V): CA 54.220 54.220 62.226 -8.006 RESID 27 (V): CB 27.060 27.060 33.933 -6.873 RESID 27 (V): H 6.977 6.977 7.412 -0.435 RESID 28 (N): N 116.829 116.829 116.816 0.013 RESID 28 (N): HA 4.299 4.299 4.529 -0.230 RESID 28 (N): CA 53.650 53.650 54.441 -0.791 RESID 28 (N): CB 37.110 37.110 37.578 -0.468 RESID 28 (N): H 7.897 7.897 7.976 -0.079 RESID 29 (R): N 114.310 114.310 117.830 -3.520 RESID 29 (R): HA 4.700 4.700 4.885 -0.185 RESID 29 (R): C 173.347 173.347 174.315 -0.968 RESID 29 (R): CA 54.900 54.900 54.854 0.046 RESID 29 (R): CB 34.700 34.700 32.700 2.000 RESID 29 (R): H 6.787 6.787 7.815 -1.028 RESID 30 (D): N 124.071 124.071 119.072 4.999 RESID 30 (D): HA 5.475 5.475 4.806 0.669 RESID 30 (D): C 175.354 175.354 174.448 0.906 RESID 30 (D): CA 53.660 53.660 53.099 0.561 RESID 30 (D): CB 42.260 42.260 43.149 -0.889 RESID 30 (D): H 8.760 8.760 8.480 0.280 RESID 31 (V): N 123.300 123.300 117.906 5.394 RESID 31 (V): HA 4.270 4.270 4.526 -0.256 RESID 31 (V): C 174.203 174.203 174.364 -0.161 RESID 31 (V): CA 60.700 60.700 60.346 0.354 RESID 31 (V): CB 34.620 34.620 36.420 -1.800 RESID 31 (V): H 9.187 9.187 7.809 1.378 RESID 32 (T): N 119.766 119.766 112.983 6.783 RESID 32 (T): HA 5.095 5.095 4.883 0.212 RESID 32 (T): C 173.547 173.547 173.145 0.402 RESID 32 (T): CA 60.550 60.550 59.919 0.631 RESID 32 (T): CB 70.170 70.170 71.114 -0.944 RESID 32 (T): H 8.360 8.360 8.040 0.320 RESID 33 (L): N 124.522 124.522 122.263 2.259 RESID 33 (L): HA 4.590 4.590 4.639 -0.049 RESID 33 (L): C 174.691 174.691 175.891 -1.200 RESID 33 (L): CA 52.580 52.580 53.759 -1.179 RESID 33 (L): CB 45.410 45.410 44.481 0.929 RESID 33 (L): H 8.750 8.750 8.127 0.623 RESID 34 (R): N 122.712 122.712 123.679 -0.967 RESID 34 (R): HA 4.680 4.680 4.746 -0.066 RESID 34 (R): C 175.700 175.700 174.382 1.318 RESID 34 (R): CA 55.420 55.420 55.100 0.320 RESID 34 (R): CB 29.500 29.500 29.680 -0.180 RESID 34 (R): H 8.345 8.345 8.715 -0.370 RESID 35 (V): N 117.728 117.728 116.791 0.937 RESID 35 (V): HA 4.465 4.465 4.551 -0.086 RESID 35 (V): C 173.184 173.184 173.856 -0.672 RESID 35 (V): CA 58.670 58.670 58.740 -0.070 RESID 35 (V): CB 36.050 36.050 35.051 0.999 RESID 35 (V): H 8.640 8.640 7.926 0.714 RESID 36 (T): N 104.359 104.359 108.699 -4.340 RESID 36 (T): HA 4.660 4.660 2.465 2.195 RESID 36 (T): C 174.862 174.862 175.050 -0.188 RESID 36 (T): CA 59.010 59.010 59.721 -0.711 RESID 36 (T): CB 71.570 71.570 71.699 -0.129 RESID 36 (T): H 6.220 6.220 8.048 -1.828 RESID 37 (G): N 105.946 105.946 107.045 -1.099 RESID 37 (G): C 173.394 173.394 174.438 -1.044 RESID 37 (G): CA 46.830 46.830 46.546 0.284 RESID 37 (G): H 9.160 9.160 8.362 0.798 RESID 38 (E): N 113.875 113.875 117.105 -3.230 RESID 38 (E): HA 4.290 4.290 4.359 -0.069 RESID 38 (E): C 176.167 176.167 176.560 -0.393 RESID 38 (E): CA 55.500 55.500 55.945 -0.445 RESID 38 (E): CB 30.950 30.950 29.932 1.018 RESID 38 (E): H 7.500 7.500 7.260 0.240 RESID 39 (V): N 121.577 121.577 122.287 -0.710 RESID 39 (V): HA 3.820 3.820 3.998 -0.178 RESID 39 (V): C 174.651 174.651 175.227 -0.576 RESID 39 (V): CA 63.920 63.920 62.218 1.702 RESID 39 (V): CB 31.590 31.590 32.866 -1.276 RESID 39 (V): H 7.260 7.260 7.602 -0.342 RESID 40 (H): N 123.391 123.391 125.845 -2.454 RESID 40 (H): HA 5.212 5.212 4.516 0.696 RESID 40 (H): C 177.440 177.440 176.671 0.769 RESID 40 (H): CA 54.660 54.660 55.850 -1.190 RESID 40 (H): CB 30.910 30.910 30.963 -0.053 RESID 40 (H): H 8.285 8.285 8.488 -0.203 RESID 41 (I): N 124.071 124.071 124.464 -0.393 RESID 41 (I): HA 3.530 3.530 3.793 -0.263 RESID 41 (I): C 178.941 178.941 177.707 1.234 RESID 41 (I): CA 62.330 62.330 65.414 -3.084 RESID 41 (I): CB 34.230 34.230 37.879 -3.649 RESID 41 (I): H 8.863 8.863 7.792 1.071 RESID 42 (G): N 106.853 106.853 104.514 2.339 RESID 42 (G): C 175.669 175.669 175.341 0.328 RESID 42 (G): CA 45.320 45.320 46.147 -0.827 RESID 42 (G): H 9.720 9.720 8.651 1.069 RESID 43 (G): N 109.571 109.571 109.071 0.500 RESID 43 (G): C 175.847 175.847 175.286 0.561 RESID 43 (G): CA 47.000 47.000 45.417 1.583 RESID 43 (G): H 6.950 6.950 8.219 -1.269 RESID 44 (V): N 123.163 123.163 124.600 -1.437 RESID 44 (V): HA 3.115 3.115 3.523 -0.408 RESID 44 (V): C 176.804 176.804 177.753 -0.949 RESID 44 (V): CA 66.660 66.660 67.068 -0.408 RESID 44 (V): CB 30.730 30.730 32.048 -1.318 RESID 44 (V): H 7.860 7.860 8.601 -0.741 RESID 45 (M): N 115.913 115.913 117.484 -1.571 RESID 45 (M): HA 3.410 3.410 4.033 -0.623 RESID 45 (M): C 176.881 176.881 177.992 -1.111 RESID 45 (M): CA 59.830 59.830 59.403 0.427 RESID 45 (M): CB 32.310 32.310 31.994 0.316 RESID 45 (M): H 7.940 7.940 7.742 0.198 RESID 46 (L): N 118.291 118.291 121.855 -3.564 RESID 46 (L): HA 3.940 3.940 4.045 -0.105 RESID 46 (L): C 179.178 179.178 179.234 -0.056 RESID 46 (L): CA 58.500 58.500 58.062 0.438 RESID 46 (L): CB 41.930 41.930 41.198 0.732 RESID 46 (L): H 7.550 7.550 7.733 -0.183 RESID 47 (K): N 118.142 118.142 119.208 -1.066 RESID 47 (K): HA 3.870 3.870 4.116 -0.246 RESID 47 (K): C 178.616 178.616 179.182 -0.566 RESID 47 (K): CA 57.980 57.980 59.109 -1.129 RESID 47 (K): CB 32.320 32.320 32.029 0.291 RESID 47 (K): H 7.665 7.665 8.669 -1.004 RESID 48 (L): N 119.385 119.385 120.206 -0.821 RESID 48 (L): HA 3.570 3.570 4.295 -0.725 RESID 48 (L): C 177.405 177.405 177.946 -0.541 RESID 48 (L): CA 57.790 57.790 57.865 -0.075 RESID 48 (L): CB 41.590 41.590 41.836 -0.246 RESID 48 (L): H 7.975 7.975 7.618 0.357 RESID 49 (V): N 116.141 116.141 119.512 -3.371 RESID 49 (V): HA 2.990 2.990 3.778 -0.788 RESID 49 (V): C 178.564 178.564 178.298 0.266 RESID 49 (V): CA 66.310 66.310 66.857 -0.547 RESID 49 (V): CB 31.300 31.300 31.664 -0.364 RESID 49 (V): H 7.615 7.615 9.008 -1.393 RESID 50 (E): N 118.631 118.631 117.571 1.060 RESID 50 (E): HA 3.965 3.965 4.054 -0.089 RESID 50 (E): C 178.030 178.030 177.832 0.198 RESID 50 (E): CA 58.500 58.500 58.876 -0.376 RESID 50 (E): CB 29.610 29.610 29.687 -0.077 RESID 50 (E): H 7.575 7.575 8.652 -1.077 RESID 51 (K): N 117.053 117.053 118.655 -1.602 RESID 51 (K): HA 4.130 4.130 4.069 0.061 RESID 51 (K): C 176.956 176.956 177.913 -0.957 RESID 51 (K): CA 56.660 56.660 58.445 -1.785 RESID 51 (K): CB 32.660 32.660 32.876 -0.216 RESID 51 (K): H 7.490 7.490 7.361 0.129 RESID 52 (L): N 119.460 119.460 119.800 -0.340 RESID 52 (L): HA 4.122 4.122 4.096 0.026 RESID 52 (L): C 176.645 176.645 176.397 0.248 RESID 52 (L): CA 56.660 56.660 55.404 1.256 RESID 52 (L): CB 42.700 42.700 42.444 0.256 RESID 52 (L): H 7.470 7.470 7.834 -0.364 RESID 55 (K): C 175.670 175.670 176.141 -0.471 RESID 56 (K): N 122.430 122.430 123.969 -1.539 RESID 56 (K): HA 4.030 4.030 4.393 -0.363 RESID 56 (K): C 172.850 172.850 176.539 -3.689 RESID 56 (K): CA 54.530 54.530 56.275 -1.745 RESID 56 (K): CB 34.440 34.440 33.668 0.772 RESID 56 (K): H 7.245 7.245 8.086 -0.841 RESID 57 (D): N 118.867 118.867 120.516 -1.649 RESID 57 (D): HA 4.530 4.530 4.342 0.188 RESID 57 (D): C 176.710 176.710 176.035 0.675 RESID 57 (D): CA 52.500 52.500 54.189 -1.689 RESID 57 (D): CB 40.320 40.320 40.749 -0.430 RESID 57 (D): H 7.867 7.867 8.094 -0.227 RESID 58 (W): N 128.827 128.827 122.177 6.650 RESID 58 (W): HA 4.540 4.540 4.924 -0.384 RESID 58 (W): C 178.390 178.390 177.589 0.801 RESID 58 (W): CA 52.860 52.860 57.506 -4.646 RESID 58 (W): CB 29.420 29.420 28.418 1.002 RESID 58 (W): H 8.790 8.790 7.460 1.330 RESID 59 (S): N 117.724 117.724 116.673 1.051 RESID 59 (S): HA 4.143 4.143 4.223 -0.080 RESID 59 (S): C 174.471 174.471 175.496 -1.025 RESID 59 (S): CA 62.350 62.350 60.733 1.617 RESID 59 (S): CB 63.110 63.110 62.560 0.550 RESID 59 (S): H 8.637 8.637 8.137 0.500 RESID 60 (D): N 121.042 121.042 119.490 1.552 RESID 60 (D): C 176.206 176.206 176.712 -0.506 RESID 60 (D): CB 42.560 42.560 41.125 1.435 RESID 60 (D): H 8.895 8.895 8.651 0.244 RESID 61 (H): N 121.519 121.519 117.968 3.551 RESID 61 (H): HA 4.490 4.490 4.536 -0.046 RESID 61 (H): C 174.546 174.546 174.259 0.287 RESID 61 (H): CA 57.940 57.940 56.069 1.871 RESID 61 (H): CB 39.410 39.410 31.108 8.302 RESID 61 (H): H 7.958 7.958 7.590 0.368 RESID 62 (A): N 122.256 122.256 118.780 3.476 RESID 62 (A): C 175.294 175.294 175.238 0.056 RESID 62 (A): CB 22.470 22.470 22.750 -0.280 RESID 62 (A): H 8.575 8.575 9.499 -0.924 RESID 63 (L): N 118.904 118.904 121.154 -2.250 RESID 63 (L): HA 5.654 5.654 5.074 0.580 RESID 63 (L): C 174.445 174.445 176.720 -2.275 RESID 63 (L): CA 53.930 53.930 53.431 0.499 RESID 63 (L): CB 44.300 44.300 41.517 2.783 RESID 63 (L): H 9.150 9.150 8.964 0.186 RESID 64 (W): N 125.367 125.367 128.733 -3.366 RESID 64 (W): C 174.010 174.010 174.928 -0.918 RESID 64 (W): CB 32.210 32.210 30.657 1.554 RESID 64 (W): H 9.590 9.590 8.626 0.964 RESID 65 (W): N 129.982 129.982 129.806 0.176 RESID 65 (W): HA 4.980 4.980 4.829 0.151 RESID 65 (W): C 174.335 174.335 175.732 -1.397 RESID 65 (W): CA 51.440 51.440 54.748 -3.308 RESID 65 (W): CB 30.490 30.490 32.043 -1.553 RESID 65 (W): H 8.277 8.277 8.566 -0.289 RESID 66 (E): N 129.112 129.112 126.802 2.310 RESID 66 (E): HA 3.300 3.300 3.262 0.038 RESID 66 (E): C 178.595 178.595 177.473 1.122 RESID 66 (E): CA 59.920 59.920 59.597 0.323 RESID 66 (E): CB 29.060 29.060 28.716 0.344 RESID 66 (E): H 8.969 8.969 8.548 0.421 RESID 67 (K): N 117.492 117.492 117.288 0.204 RESID 67 (K): HA 3.702 3.702 3.422 0.280 RESID 67 (K): C 176.361 176.361 177.397 -1.036 RESID 67 (K): CA 58.660 58.660 58.185 0.475 RESID 67 (K): CB 32.020 32.020 31.392 0.628 RESID 67 (K): H 7.860 7.860 6.097 1.763 RESID 68 (K): N 121.233 121.233 115.034 6.199 RESID 68 (K): HA 3.935 3.935 4.296 -0.361 RESID 68 (K): C 174.183 174.183 174.778 -0.595 RESID 68 (K): CA 53.400 53.400 54.301 -0.901 RESID 68 (K): CB 32.200 32.200 33.170 -0.970 RESID 68 (K): H 7.500 7.500 6.972 0.528 RESID 69 (R): N 121.125 121.125 116.583 4.542 RESID 69 (R): HA 2.890 2.890 2.993 -0.103 RESID 69 (R): C 173.984 173.984 174.844 -0.860 RESID 69 (R): CA 56.316 56.316 56.418 -0.102 RESID 69 (R): CB 27.090 27.090 26.894 0.196 RESID 69 (R): H 7.500 7.500 7.075 0.425 RESID 70 (T): N 110.478 110.478 112.130 -1.652 RESID 70 (T): HA 4.650 4.650 3.656 0.994 RESID 70 (T): C 171.846 171.846 172.323 -0.477 RESID 70 (T): CA 61.630 61.630 59.611 2.019 RESID 70 (T): CB 72.210 72.210 71.207 1.003 RESID 70 (T): H 6.280 6.280 7.105 -0.825 RESID 71 (W): N 127.244 127.244 119.954 7.290 RESID 71 (W): HA 4.750 4.750 5.796 -1.046 RESID 71 (W): C 177.303 177.303 175.885 1.418 RESID 71 (W): CA 56.240 56.240 55.695 0.545 RESID 71 (W): CB 30.500 30.500 32.744 -2.244 RESID 71 (W): H 8.795 8.795 8.164 0.631 RESID 72 (L): N 125.202 125.202 122.439 2.763 RESID 72 (L): HA 4.500 4.500 4.774 -0.274 RESID 72 (L): C 175.667 175.667 176.644 -0.977 RESID 72 (L): CA 52.510 52.510 54.380 -1.871 RESID 72 (L): CB 38.240 38.240 41.726 -3.486 RESID 72 (L): H 9.175 9.175 8.380 0.795 RESID 73 (L): N 119.170 119.170 124.926 -5.756 RESID 73 (L): HA 4.380 4.380 4.533 -0.153 RESID 73 (L): C 178.139 178.139 177.054 1.085 RESID 73 (L): CA 54.700 54.700 55.085 -0.385 RESID 73 (L): CB 42.170 42.170 42.170 -0.001 RESID 73 (L): H 7.280 7.280 8.647 -1.367 RESID 74 (K): N 119.766 119.766 118.998 0.768 RESID 74 (K): HA 4.435 4.435 4.278 0.157 RESID 74 (K): C 176.601 176.601 176.214 0.387 RESID 74 (K): CA 54.660 54.660 56.782 -2.122 RESID 74 (K): CB 28.540 28.540 32.640 -4.100 RESID 74 (K): H 7.865 7.865 7.922 -0.057 RESID 75 (T): N 115.636 115.636 114.793 0.843 RESID 75 (T): HA 3.800 3.800 4.386 -0.586 RESID 75 (T): C 174.806 174.806 176.447 -1.641 RESID 75 (T): CA 64.650 64.650 64.163 0.487 RESID 75 (T): CB 68.260 68.260 69.133 -0.873 RESID 75 (T): H 7.910 7.910 8.438 -0.528 RESID 76 (H): N 116.767 116.767 119.699 -2.932 RESID 76 (H): C 176.370 176.370 176.592 -0.222 RESID 76 (H): CB 30.210 30.210 29.606 0.604 RESID 76 (H): H 8.965 8.965 8.531 0.434 RESID 77 (W): N 123.905 123.905 121.350 2.555 RESID 77 (W): C 175.584 175.584 176.705 -1.121 RESID 77 (W): CB 30.390 30.390 27.227 3.163 RESID 77 (W): H 7.635 7.635 8.762 -1.127 RESID 78 (T): N 108.440 108.440 113.677 -5.237 RESID 78 (T): HA 4.900 4.900 4.174 0.726 RESID 78 (T): C 175.691 175.691 176.033 -0.342 RESID 78 (T): CA 59.500 59.500 63.178 -3.678 RESID 78 (T): CB 70.600 70.600 69.638 0.962 RESID 78 (T): H 7.030 7.030 8.557 -1.527 RESID 79 (L): N 119.766 119.766 122.150 -2.384 RESID 79 (L): HA 4.040 4.040 4.021 0.019 RESID 79 (L): C 179.734 179.734 179.070 0.664 RESID 79 (L): CA 58.750 58.750 59.210 -0.460 RESID 79 (L): CB 40.450 40.450 40.627 -0.177 RESID 79 (L): H 8.045 8.045 8.814 -0.769 RESID 80 (D): N 118.407 118.407 118.657 -0.250 RESID 80 (D): HA 4.440 4.440 4.386 0.054 RESID 80 (D): C 179.152 179.152 178.901 0.251 RESID 80 (D): CA 57.320 57.320 57.076 0.244 RESID 80 (D): CB 40.320 40.320 40.587 -0.268 RESID 80 (D): H 8.935 8.935 8.735 0.200 RESID 81 (K): N 123.300 123.300 120.051 3.249 RESID 81 (K): HA 3.700 3.700 3.951 -0.251 RESID 81 (K): C 178.721 178.721 178.305 0.416 RESID 81 (K): CA 59.020 59.020 58.793 0.227 RESID 81 (K): CB 31.640 31.640 32.009 -0.369 RESID 81 (K): H 8.055 8.055 7.527 0.528 RESID 82 (Y): N 115.690 115.690 116.435 -0.745 RESID 82 (Y): HA 4.580 4.580 4.412 0.168 RESID 82 (Y): C 176.164 176.164 175.875 0.289 RESID 82 (Y): CA 61.750 61.750 59.773 1.978 RESID 82 (Y): CB 40.750 40.750 39.800 0.950 RESID 82 (Y): H 7.730 7.730 7.985 -0.255 RESID 83 (G): N 108.212 108.212 106.295 1.917 RESID 83 (G): C 174.555 174.555 174.485 0.070 RESID 83 (G): CA 45.510 45.510 44.971 0.539 RESID 83 (G): H 8.030 8.030 8.223 -0.193 RESID 84 (I): N 122.960 122.960 120.452 2.508 RESID 84 (I): HA 3.370 3.370 4.227 -0.857 RESID 84 (I): C 173.611 173.611 174.835 -1.224 RESID 84 (I): CA 61.700 61.700 60.988 0.712 RESID 84 (I): CB 37.610 37.610 39.409 -1.799 RESID 84 (I): H 7.850 7.850 7.945 -0.095 RESID 85 (Q): N 125.429 125.429 124.298 1.131 RESID 85 (Q): HA 3.880 3.880 3.739 0.141 RESID 85 (Q): C 174.756 174.756 175.076 -0.320 RESID 85 (Q): CA 53.720 53.720 54.740 -1.020 RESID 85 (Q): CB 31.150 31.150 30.756 0.394 RESID 85 (Q): H 7.700 7.700 8.127 -0.427 RESID 86 (A): N 118.217 118.217 121.069 -2.852 RESID 86 (A): HA 3.800 3.800 4.330 -0.530 RESID 86 (A): C 177.201 177.201 177.441 -0.240 RESID 86 (A): CA 54.080 54.080 53.500 0.580 RESID 86 (A): CB 18.410 18.410 18.646 -0.236 RESID 86 (A): H 6.886 6.886 8.144 -1.258 RESID 87 (D): N 113.647 113.647 116.807 -3.160 RESID 87 (D): HA 4.420 4.420 4.533 -0.113 RESID 87 (D): C 176.218 176.218 175.131 1.087 RESID 87 (D): CA 54.060 54.060 53.698 0.362 RESID 87 (D): CB 39.600 39.600 40.900 -1.300 RESID 87 (D): H 8.223 8.223 8.131 0.092 RESID 88 (A): N 124.145 124.145 122.472 1.673 RESID 88 (A): HA 4.306 4.306 4.532 -0.226 RESID 88 (A): C 176.630 176.630 176.269 0.361 RESID 88 (A): CA 53.320 53.320 51.410 1.910 RESID 88 (A): CB 20.020 20.020 19.417 0.603 RESID 88 (A): H 7.941 7.941 7.083 0.858 RESID 89 (K): N 120.897 120.897 126.364 -5.467 RESID 89 (K): HA 4.826 4.826 4.498 0.328 RESID 89 (K): C 176.161 176.161 175.794 0.367 RESID 89 (K): CA 54.736 54.736 54.921 -0.185 RESID 89 (K): CB 32.390 32.390 31.884 0.506 RESID 89 (K): H 8.500 8.500 8.464 0.036 RESID 90 (L): N 122.960 122.960 123.582 -0.622 RESID 90 (L): HA 5.075 5.075 3.953 1.122 RESID 90 (L): C 176.394 176.394 177.113 -0.719 RESID 90 (L): CA 53.060 53.060 54.764 -1.704 RESID 90 (L): CB 44.850 44.850 42.519 2.331 RESID 90 (L): H 8.566 8.566 8.475 0.091 RESID 91 (Q): N 119.538 119.538 115.534 4.004 RESID 91 (Q): HA 5.710 5.710 4.864 0.846 RESID 91 (Q): C 174.144 174.144 174.595 -0.451 RESID 91 (Q): CA 54.360 54.360 54.706 -0.346 RESID 91 (Q): CB 32.290 32.290 32.944 -0.654 RESID 91 (Q): H 9.060 9.060 8.011 1.049 RESID 92 (F): N 125.674 125.674 119.746 5.928 RESID 92 (F): HA 5.700 5.700 5.338 0.362 RESID 92 (F): C 174.537 174.537 174.290 0.247 RESID 92 (F): CA 54.190 54.190 55.937 -1.747 RESID 92 (F): CB 41.080 41.080 43.501 -2.421 RESID 92 (F): H 9.290 9.290 9.759 -0.469 RESID 93 (T): N 124.543 124.543 117.979 6.564 RESID 93 (T): HA 5.100 5.100 4.849 0.251 RESID 93 (T): C 180.164 180.164 171.794 8.370 RESID 93 (T): CA 58.830 58.830 59.878 -1.048 RESID 93 (T): CB 73.610 73.610 71.242 2.368 RESID 93 (T): H 8.945 8.945 9.743 -0.798 N HA C CA CB H RESID 3 (L): -0.090 0.102 -0.550 -1.614 0.342 -0.251 RESID 4 (D): 2.584 0.153 0.431 -1.047 1.306 -0.424 RESID 5 (G): 3.579 ----- -1.593 0.113 ----- 0.188 RESID 6 (I): -1.613 0.459 -1.418 -3.461 0.590 0.330 RESID 7 (R): 5.518 0.022 -0.516 -2.335 0.584 0.318 RESID 8 (M): 9.984 -0.842 1.174 2.108 -1.386 0.336 RESID 9 (P): ----- 0.006 -0.294 -1.874 0.988 ----- RESID 10 (D): 2.043 -0.135 -0.064 0.287 -0.446 0.250 RESID 11 (G): 2.357 ----- -0.544 -0.295 ----- 0.553 RESID 12 (C): -1.322 0.389 -0.466 -3.233 -0.160 -0.321 RESID 13 (Y): 1.089 0.107 1.334 0.265 -0.844 0.446 RESID 14 (A): 1.173 0.209 -0.236 0.144 -0.345 1.944 RESID 15 (D): -0.193 -0.164 -0.029 -0.570 -0.584 -0.610 RESID 16 (G): 2.853 ----- 0.693 -0.831 ----- -0.241 RESID 17 (T): 2.840 0.004 1.035 0.091 1.992 0.445 RESID 18 (W): 0.228 -0.111 0.162 -1.928 0.125 1.157 RESID 19 (E): -0.665 0.023 0.287 0.970 -1.003 0.259 RESID 20 (L): 7.459 0.228 -0.075 -0.166 -1.341 0.145 RESID 21 (S): 4.719 -0.120 0.731 0.840 -0.791 0.481 RESID 22 (V): 3.651 0.107 -0.398 0.324 -0.779 0.588 RESID 23 (H): 3.058 0.353 0.343 -0.339 -1.864 0.286 RESID 24 (V): 2.876 0.695 0.539 -7.348 -0.904 0.133 RESID 25 (T): 0.652 -0.243 2.024 1.339 -0.973 -0.913 RESID 27 (V): -1.505 0.388 ----- -8.006 -6.873 -0.435 RESID 28 (N): 0.013 -0.230 ----- -0.791 -0.468 -0.079 RESID 29 (R): -3.520 -0.185 -0.968 0.046 2.000 -1.028 RESID 30 (D): 4.999 0.669 0.906 0.561 -0.889 0.280 RESID 31 (V): 5.394 -0.256 -0.161 0.354 -1.800 1.378 RESID 32 (T): 6.783 0.212 0.402 0.631 -0.944 0.320 RESID 33 (L): 2.259 -0.049 -1.200 -1.179 0.929 0.623 RESID 34 (R): -0.967 -0.066 1.318 0.320 -0.180 -0.370 RESID 35 (V): 0.937 -0.086 -0.672 -0.070 0.999 0.714 RESID 36 (T): -4.340 2.195 -0.188 -0.711 -0.129 -1.828 RESID 37 (G): -1.099 ----- -1.044 0.284 ----- 0.798 RESID 38 (E): -3.230 -0.069 -0.393 -0.445 1.018 0.240 RESID 39 (V): -0.710 -0.178 -0.576 1.702 -1.276 -0.342 RESID 40 (H): -2.454 0.696 0.769 -1.190 -0.053 -0.203 RESID 41 (I): -0.393 -0.263 1.234 -3.084 -3.649 1.071 RESID 42 (G): 2.339 ----- 0.328 -0.827 ----- 1.069 RESID 43 (G): 0.500 ----- 0.561 1.583 ----- -1.269 RESID 44 (V): -1.437 -0.408 -0.949 -0.408 -1.318 -0.741 RESID 45 (M): -1.571 -0.623 -1.111 0.427 0.316 0.198 RESID 46 (L): -3.564 -0.105 -0.056 0.438 0.732 -0.183 RESID 47 (K): -1.066 -0.246 -0.566 -1.129 0.291 -1.004 RESID 48 (L): -0.821 -0.725 -0.541 -0.075 -0.246 0.357 RESID 49 (V): -3.371 -0.788 0.266 -0.547 -0.364 -1.393 RESID 50 (E): 1.060 -0.089 0.198 -0.376 -0.077 -1.077 RESID 51 (K): -1.602 0.061 -0.957 -1.785 -0.216 0.129 RESID 52 (L): -0.340 0.026 0.248 1.256 0.256 -0.364 RESID 55 (K): ----- ----- -0.471 ----- ----- ----- RESID 56 (K): -1.539 -0.363 -3.689 -1.745 0.772 -0.841 RESID 57 (D): -1.649 0.188 0.675 -1.689 -0.430 -0.227 RESID 58 (W): 6.650 -0.384 0.801 -4.646 1.002 1.330 RESID 59 (S): 1.051 -0.080 -1.025 1.617 0.550 0.500 RESID 60 (D): 1.552 ----- -0.506 ----- 1.435 0.244 RESID 61 (H): 3.551 -0.046 0.287 1.871 8.302 0.368 RESID 62 (A): 3.476 ----- 0.056 ----- -0.280 -0.924 RESID 63 (L): -2.250 0.580 -2.275 0.499 2.783 0.186 RESID 64 (W): -3.366 ----- -0.918 ----- 1.554 0.964 RESID 65 (W): 0.176 0.151 -1.397 -3.308 -1.553 -0.289 RESID 66 (E): 2.310 0.038 1.122 0.323 0.344 0.421 RESID 67 (K): 0.204 0.280 -1.036 0.475 0.628 1.763 RESID 68 (K): 6.199 -0.361 -0.595 -0.901 -0.970 0.528 RESID 69 (R): 4.542 -0.103 -0.860 -0.102 0.196 0.425 RESID 70 (T): -1.652 0.994 -0.477 2.019 1.003 -0.825 RESID 71 (W): 7.290 -1.046 1.418 0.545 -2.244 0.631 RESID 72 (L): 2.763 -0.274 -0.977 -1.871 -3.486 0.795 RESID 73 (L): -5.756 -0.153 1.085 -0.385 -0.001 -1.367 RESID 74 (K): 0.768 0.157 0.387 -2.122 -4.100 -0.057 RESID 75 (T): 0.843 -0.586 -1.641 0.487 -0.873 -0.528 RESID 76 (H): -2.932 ----- -0.222 ----- 0.604 0.434 RESID 77 (W): 2.555 ----- -1.121 ----- 3.163 -1.127 RESID 78 (T): -5.237 0.726 -0.342 -3.678 0.962 -1.527 RESID 79 (L): -2.384 0.019 0.664 -0.460 -0.177 -0.769 RESID 80 (D): -0.250 0.054 0.251 0.244 -0.268 0.200 RESID 81 (K): 3.249 -0.251 0.416 0.227 -0.369 0.528 RESID 82 (Y): -0.745 0.168 0.289 1.978 0.950 -0.255 RESID 83 (G): 1.917 ----- 0.070 0.539 ----- -0.193 RESID 84 (I): 2.508 -0.857 -1.224 0.712 -1.799 -0.095 RESID 85 (Q): 1.131 0.141 -0.320 -1.020 0.394 -0.427 RESID 86 (A): -2.852 -0.530 -0.240 0.580 -0.236 -1.258 RESID 87 (D): -3.160 -0.113 1.087 0.362 -1.300 0.092 RESID 88 (A): 1.673 -0.226 0.361 1.910 0.603 0.858 RESID 89 (K): -5.467 0.328 0.367 -0.185 0.506 0.036 RESID 90 (L): -0.622 1.122 -0.719 -1.704 2.331 0.091 RESID 91 (Q): 4.004 0.846 -0.451 -0.346 -0.654 1.049 RESID 92 (F): 5.928 0.362 0.247 -1.747 -2.421 -0.469 RESID 93 (T): 6.564 0.251 8.370 -1.048 2.368 -0.798 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 87 Average Difference: -0.894 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 88 Average Difference: -0.025 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 87 Average Difference: 0.029 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 83 Average Difference: 0.523 +/- 1.786 ppm DATA CS_STAT_INFO CB RMS: 1.777 ppm Count: 81 Average Difference: 0.097 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 87 Average Difference: -0.015 +/- 0.746 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 124.406 -0.070 RESID 2 (A): HA 4.210 4.210 4.725 -0.515 RESID 2 (A): C 177.598 177.598 175.587 2.011 RESID 2 (A): CA 52.440 52.440 51.672 0.768 RESID 2 (A): CB 19.030 19.030 20.127 -1.097 RESID 2 (A): H 8.018 8.018 8.351 -0.333 RESID 3 (L): N 121.125 121.125 122.071 -0.946 RESID 3 (L): HA 4.210 4.210 4.626 -0.416 RESID 3 (L): C 177.094 177.094 176.463 0.631 RESID 3 (L): CA 55.320 55.320 55.045 0.275 RESID 3 (L): CB 42.170 42.170 42.730 -0.560 RESID 3 (L): H 8.057 8.057 8.316 -0.259 RESID 4 (D): N 119.766 119.766 120.542 -0.776 RESID 4 (D): HA 4.475 4.475 4.600 -0.125 RESID 4 (D): C 176.509 176.509 176.439 0.070 RESID 4 (D): CA 54.550 54.550 54.372 0.178 RESID 4 (D): CB 40.950 40.950 41.697 -0.747 RESID 4 (D): H 8.145 8.145 8.443 -0.298 RESID 5 (G): N 108.440 108.440 107.927 0.513 RESID 5 (G): C 173.692 173.692 174.584 -0.892 RESID 5 (G): CA 45.310 45.310 44.928 0.382 RESID 5 (G): H 8.110 8.110 8.250 -0.140 RESID 6 (I): N 119.766 119.766 117.881 1.885 RESID 6 (I): HA 4.100 4.100 3.712 0.388 RESID 6 (I): C 175.525 175.525 176.230 -0.705 RESID 6 (I): CA 60.710 60.710 62.422 -1.712 RESID 6 (I): CB 38.430 38.430 37.702 0.728 RESID 6 (I): H 7.790 7.790 8.380 -0.590 RESID 7 (R): N 125.657 125.657 120.474 5.183 RESID 7 (R): HA 4.210 4.210 4.321 -0.111 RESID 7 (R): C 175.810 175.810 176.051 -0.241 RESID 7 (R): CA 55.640 55.640 57.631 -1.991 RESID 7 (R): CB 30.990 30.990 30.610 0.380 RESID 7 (R): H 8.410 8.410 8.165 0.245 RESID 8 (M): N 123.598 123.598 115.439 8.159 RESID 8 (M): HA 4.210 4.210 5.028 -0.818 RESID 8 (M): C 174.950 174.950 174.795 0.155 RESID 8 (M): CA 55.330 55.330 52.809 2.522 RESID 8 (M): CB 31.730 31.730 32.100 -0.370 RESID 8 (M): H 8.495 8.495 7.553 0.942 RESID 9 (P): HA 4.290 4.290 4.233 0.057 RESID 9 (P): C 176.228 176.228 176.615 -0.387 RESID 9 (P): CA 63.370 63.370 65.106 -1.736 RESID 9 (P): CB 31.820 31.820 31.243 0.577 RESID 10 (D): N 117.952 117.952 114.737 3.215 RESID 10 (D): HA 4.420 4.420 4.515 -0.095 RESID 10 (D): C 176.714 176.714 176.704 0.010 RESID 10 (D): CA 54.130 54.130 54.293 -0.163 RESID 10 (D): CB 40.430 40.430 40.460 -0.030 RESID 10 (D): H 8.076 8.076 8.170 -0.094 RESID 11 (G): N 108.663 108.663 105.709 2.954 RESID 11 (G): C 173.819 173.819 175.096 -1.277 RESID 11 (G): CA 45.300 45.300 45.281 0.020 RESID 11 (G): H 8.255 8.255 7.653 0.602 RESID 12 (C): N 118.179 118.179 120.485 -2.306 RESID 12 (C): HA 4.550 4.550 4.361 0.189 RESID 12 (C): C 174.073 174.073 175.138 -1.065 RESID 12 (C): CA 58.420 58.420 61.215 -2.795 RESID 12 (C): CB 28.400 28.400 27.892 0.507 RESID 12 (C): H 7.850 7.850 8.383 -0.533 RESID 13 (Y): N 120.897 120.897 120.712 0.185 RESID 13 (Y): HA 4.550 4.550 4.498 0.052 RESID 13 (Y): C 176.748 176.748 174.497 2.251 RESID 13 (Y): CA 58.470 58.470 56.878 1.592 RESID 13 (Y): CB 39.210 39.210 37.324 1.887 RESID 13 (Y): H 8.550 8.550 8.380 0.170 RESID 14 (A): N 124.750 124.750 124.724 0.026 RESID 14 (A): HA 4.190 4.190 4.042 0.148 RESID 14 (A): C 177.181 177.181 176.919 0.262 RESID 14 (A): CA 53.530 53.530 53.127 0.403 RESID 14 (A): CB 18.630 18.630 17.632 0.998 RESID 14 (A): H 8.615 8.615 7.639 0.976 RESID 15 (D): N 117.500 117.500 121.759 -4.259 RESID 15 (D): HA 4.480 4.480 4.521 -0.041 RESID 15 (D): C 176.708 176.708 176.589 0.119 RESID 15 (D): CA 53.500 53.500 53.945 -0.445 RESID 15 (D): CB 40.730 40.730 42.982 -2.252 RESID 15 (D): H 7.960 7.960 7.803 0.157 RESID 16 (G): N 108.891 108.891 110.129 -1.238 RESID 16 (G): C 174.373 174.373 173.985 0.388 RESID 16 (G): CA 45.370 45.370 45.326 0.044 RESID 16 (G): H 8.344 8.344 8.440 -0.096 RESID 17 (T): N 110.929 110.929 114.350 -3.421 RESID 17 (T): HA 4.640 4.640 4.029 0.611 RESID 17 (T): C 173.620 173.620 173.763 -0.143 RESID 17 (T): CA 60.540 60.540 60.985 -0.445 RESID 17 (T): CB 72.100 72.100 69.505 2.595 RESID 17 (T): H 7.850 7.850 7.532 0.318 RESID 18 (W): N 117.728 117.728 119.857 -2.129 RESID 18 (W): HA 4.945 4.945 4.778 0.167 RESID 18 (W): C 174.164 174.164 173.907 0.257 RESID 18 (W): CA 54.620 54.620 56.599 -1.979 RESID 18 (W): CB 30.650 30.650 29.314 1.336 RESID 18 (W): H 8.640 8.640 7.362 1.278 RESID 19 (E): N 117.728 117.728 119.345 -1.617 RESID 19 (E): HA 4.851 4.851 4.881 -0.030 RESID 19 (E): C 174.786 174.786 174.508 0.278 RESID 19 (E): CA 55.710 55.710 54.878 0.832 RESID 19 (E): CB 31.500 31.500 32.526 -1.026 RESID 19 (E): H 8.744 8.744 8.506 0.238 RESID 20 (L): N 126.668 126.668 119.207 7.461 RESID 20 (L): HA 4.880 4.880 4.729 0.151 RESID 20 (L): C 175.123 175.123 175.330 -0.207 RESID 20 (L): CA 53.252 53.252 53.422 -0.170 RESID 20 (L): CB 45.280 45.280 46.574 -1.294 RESID 20 (L): H 8.980 8.980 8.793 0.187 RESID 21 (S): N 121.804 121.804 117.309 4.495 RESID 21 (S): HA 4.894 4.894 4.998 -0.104 RESID 21 (S): C 173.483 173.483 173.017 0.466 RESID 21 (S): CA 57.880 57.880 57.195 0.685 RESID 21 (S): CB 63.920 63.920 64.791 -0.871 RESID 21 (S): H 8.785 8.785 8.441 0.344 RESID 22 (V): N 125.881 125.881 123.207 2.674 RESID 22 (V): HA 4.370 4.370 4.347 0.023 RESID 22 (V): C 173.953 173.953 174.762 -0.809 RESID 22 (V): CA 60.440 60.440 60.072 0.368 RESID 22 (V): CB 34.350 34.350 35.619 -1.269 RESID 22 (V): H 8.865 8.865 8.343 0.522 RESID 23 (H): N 126.560 126.560 123.593 2.967 RESID 23 (H): HA 5.220 5.220 4.807 0.413 RESID 23 (H): C 174.596 174.596 174.011 0.585 RESID 23 (H): CA 55.250 55.250 55.353 -0.103 RESID 23 (H): CB 30.550 30.550 32.633 -2.083 RESID 23 (H): H 8.810 8.810 8.486 0.324 RESID 24 (V): N 130.587 130.587 127.671 2.916 RESID 24 (V): HA 5.230 5.230 4.645 0.585 RESID 24 (V): C 177.426 177.426 176.508 0.918 RESID 24 (V): CA 55.530 55.530 62.434 -6.904 RESID 24 (V): CB 31.040 31.040 30.526 0.514 RESID 24 (V): H 9.043 9.043 8.923 0.120 RESID 25 (T): N 122.484 122.484 122.772 -0.288 RESID 25 (T): HA 3.970 3.970 4.233 -0.263 RESID 25 (T): C 177.437 177.437 175.440 1.997 RESID 25 (T): CA 66.470 66.470 64.967 1.503 RESID 25 (T): CB 68.220 68.220 69.000 -0.780 RESID 25 (T): H 8.245 8.245 8.718 -0.473 RESID 27 (V): N 114.090 114.090 115.463 -1.373 RESID 27 (V): HA 4.500 4.500 4.177 0.323 RESID 27 (V): CA 54.220 54.220 62.227 -8.007 RESID 27 (V): CB 27.060 27.060 34.420 -7.360 RESID 27 (V): H 6.977 6.977 7.170 -0.193 RESID 28 (N): N 116.829 116.829 116.864 -0.035 RESID 28 (N): HA 4.299 4.299 4.511 -0.212 RESID 28 (N): CA 53.650 53.650 54.507 -0.857 RESID 28 (N): CB 37.110 37.110 37.656 -0.546 RESID 28 (N): H 7.897 7.897 8.123 -0.226 RESID 29 (R): N 114.310 114.310 118.014 -3.704 RESID 29 (R): HA 4.700 4.700 4.723 -0.023 RESID 29 (R): C 173.347 173.347 174.189 -0.842 RESID 29 (R): CA 54.900 54.900 54.760 0.140 RESID 29 (R): CB 34.700 34.700 32.065 2.635 RESID 29 (R): H 6.787 6.787 7.661 -0.874 RESID 30 (D): N 124.071 124.071 118.042 6.029 RESID 30 (D): HA 5.475 5.475 4.728 0.747 RESID 30 (D): C 175.354 175.354 174.673 0.681 RESID 30 (D): CA 53.660 53.660 53.425 0.235 RESID 30 (D): CB 42.260 42.260 42.508 -0.248 RESID 30 (D): H 8.760 8.760 8.471 0.289 RESID 31 (V): N 123.300 123.300 118.885 4.415 RESID 31 (V): HA 4.270 4.270 4.501 -0.231 RESID 31 (V): C 174.203 174.203 174.263 -0.060 RESID 31 (V): CA 60.700 60.700 59.776 0.923 RESID 31 (V): CB 34.620 34.620 36.017 -1.397 RESID 31 (V): H 9.187 9.187 7.902 1.285 RESID 32 (T): N 119.766 119.766 114.287 5.479 RESID 32 (T): HA 5.095 5.095 4.841 0.254 RESID 32 (T): C 173.547 173.547 173.043 0.504 RESID 32 (T): CA 60.550 60.550 60.193 0.357 RESID 32 (T): CB 70.170 70.170 70.822 -0.652 RESID 32 (T): H 8.360 8.360 8.123 0.237 RESID 33 (L): N 124.522 124.522 122.277 2.245 RESID 33 (L): HA 4.590 4.590 4.562 0.028 RESID 33 (L): C 174.691 174.691 175.873 -1.182 RESID 33 (L): CA 52.580 52.580 53.484 -0.904 RESID 33 (L): CB 45.410 45.410 44.303 1.107 RESID 33 (L): H 8.750 8.750 8.115 0.635 RESID 34 (R): N 122.712 122.712 125.033 -2.321 RESID 34 (R): HA 4.680 4.680 4.718 -0.038 RESID 34 (R): C 175.700 175.700 174.612 1.088 RESID 34 (R): CA 55.420 55.420 54.835 0.585 RESID 34 (R): CB 29.500 29.500 29.637 -0.137 RESID 34 (R): H 8.345 8.345 8.807 -0.462 RESID 35 (V): N 117.728 117.728 119.185 -1.457 RESID 35 (V): HA 4.465 4.465 4.505 -0.040 RESID 35 (V): C 173.184 173.184 173.676 -0.492 RESID 35 (V): CA 58.670 58.670 58.817 -0.147 RESID 35 (V): CB 36.050 36.050 34.989 1.061 RESID 35 (V): H 8.640 8.640 7.805 0.835 RESID 36 (T): N 104.359 104.359 108.767 -4.408 RESID 36 (T): HA 4.660 4.660 2.573 2.087 RESID 36 (T): C 174.862 174.862 175.262 -0.400 RESID 36 (T): CA 59.010 59.010 59.179 -0.169 RESID 36 (T): CB 71.570 71.570 71.032 0.538 RESID 36 (T): H 6.220 6.220 7.887 -1.667 RESID 37 (G): N 105.946 105.946 106.808 -0.862 RESID 37 (G): C 173.394 173.394 174.491 -1.097 RESID 37 (G): CA 46.830 46.830 46.732 0.098 RESID 37 (G): H 9.160 9.160 8.749 0.411 RESID 38 (E): N 113.875 113.875 118.064 -4.189 RESID 38 (E): HA 4.290 4.290 4.415 -0.125 RESID 38 (E): C 176.167 176.167 176.838 -0.671 RESID 38 (E): CA 55.500 55.500 56.037 -0.537 RESID 38 (E): CB 30.950 30.950 29.837 1.113 RESID 38 (E): H 7.500 7.500 7.330 0.170 RESID 39 (V): N 121.577 121.577 122.109 -0.532 RESID 39 (V): HA 3.820 3.820 4.046 -0.226 RESID 39 (V): C 174.651 174.651 175.223 -0.572 RESID 39 (V): CA 63.920 63.920 61.980 1.940 RESID 39 (V): CB 31.590 31.590 32.758 -1.168 RESID 39 (V): H 7.260 7.260 7.505 -0.245 RESID 40 (H): N 123.391 123.391 125.279 -1.888 RESID 40 (H): HA 5.212 5.212 4.608 0.604 RESID 40 (H): C 177.440 177.440 176.423 1.017 RESID 40 (H): CA 54.660 54.660 56.216 -1.556 RESID 40 (H): CB 30.910 30.910 31.374 -0.464 RESID 40 (H): H 8.285 8.285 8.522 -0.237 RESID 41 (I): N 124.071 124.071 124.432 -0.361 RESID 41 (I): HA 3.530 3.530 3.803 -0.273 RESID 41 (I): C 178.941 178.941 177.698 1.243 RESID 41 (I): CA 62.330 62.330 65.410 -3.080 RESID 41 (I): CB 34.230 34.230 37.893 -3.663 RESID 41 (I): H 8.863 8.863 8.399 0.464 RESID 42 (G): N 106.853 106.853 104.677 2.176 RESID 42 (G): C 175.669 175.669 175.511 0.158 RESID 42 (G): CA 45.320 45.320 46.360 -1.040 RESID 42 (G): H 9.720 9.720 8.733 0.987 RESID 43 (G): N 109.571 109.571 109.194 0.377 RESID 43 (G): C 175.847 175.847 175.297 0.550 RESID 43 (G): CA 47.000 47.000 45.516 1.484 RESID 43 (G): H 6.950 6.950 8.289 -1.339 RESID 44 (V): N 123.163 123.163 124.598 -1.435 RESID 44 (V): HA 3.115 3.115 3.572 -0.457 RESID 44 (V): C 176.804 176.804 177.800 -0.996 RESID 44 (V): CA 66.660 66.660 67.074 -0.414 RESID 44 (V): CB 30.730 30.730 32.102 -1.372 RESID 44 (V): H 7.860 7.860 8.545 -0.685 RESID 45 (M): N 115.913 115.913 117.669 -1.756 RESID 45 (M): HA 3.410 3.410 4.158 -0.748 RESID 45 (M): C 176.881 176.881 178.090 -1.209 RESID 45 (M): CA 59.830 59.830 59.531 0.299 RESID 45 (M): CB 32.310 32.310 31.672 0.638 RESID 45 (M): H 7.940 7.940 7.827 0.113 RESID 46 (L): N 118.291 118.291 121.402 -3.111 RESID 46 (L): HA 3.940 3.940 4.093 -0.153 RESID 46 (L): C 179.178 179.178 179.325 -0.147 RESID 46 (L): CA 58.500 58.500 58.167 0.333 RESID 46 (L): CB 41.930 41.930 41.240 0.690 RESID 46 (L): H 7.550 7.550 7.706 -0.156 RESID 47 (K): N 118.142 118.142 119.425 -1.283 RESID 47 (K): HA 3.870 3.870 4.260 -0.390 RESID 47 (K): C 178.616 178.616 179.308 -0.692 RESID 47 (K): CA 57.980 57.980 59.160 -1.180 RESID 47 (K): CB 32.320 32.320 32.102 0.218 RESID 47 (K): H 7.665 7.665 8.648 -0.983 RESID 48 (L): N 119.385 119.385 120.622 -1.237 RESID 48 (L): HA 3.570 3.570 4.246 -0.676 RESID 48 (L): C 177.405 177.405 177.747 -0.342 RESID 48 (L): CA 57.790 57.790 57.741 0.049 RESID 48 (L): CB 41.590 41.590 42.070 -0.480 RESID 48 (L): H 7.975 7.975 7.799 0.176 RESID 49 (V): N 116.141 116.141 119.020 -2.879 RESID 49 (V): HA 2.990 2.990 3.515 -0.525 RESID 49 (V): C 178.564 178.564 177.385 1.179 RESID 49 (V): CA 66.310 66.310 66.532 -0.222 RESID 49 (V): CB 31.300 31.300 31.789 -0.489 RESID 49 (V): H 7.615 7.615 8.847 -1.232 RESID 50 (E): N 118.631 118.631 116.957 1.674 RESID 50 (E): HA 3.965 3.965 4.163 -0.198 RESID 50 (E): C 178.030 178.030 178.594 -0.564 RESID 50 (E): CA 58.500 58.500 58.527 -0.027 RESID 50 (E): CB 29.610 29.610 29.745 -0.135 RESID 50 (E): H 7.575 7.575 8.649 -1.074 RESID 51 (K): N 117.053 117.053 118.477 -1.424 RESID 51 (K): HA 4.130 4.130 4.090 0.040 RESID 51 (K): C 176.956 176.956 177.415 -0.459 RESID 51 (K): CA 56.660 56.660 58.753 -2.093 RESID 51 (K): CB 32.660 32.660 33.339 -0.679 RESID 51 (K): H 7.490 7.490 7.545 -0.055 RESID 52 (L): N 119.460 119.460 115.452 4.008 RESID 52 (L): HA 4.122 4.122 4.679 -0.557 RESID 52 (L): C 176.645 176.645 175.902 0.743 RESID 52 (L): CA 56.660 56.660 53.791 2.869 RESID 52 (L): CB 42.700 42.700 43.186 -0.486 RESID 52 (L): H 7.470 7.470 7.876 -0.406 RESID 55 (K): C 175.670 175.670 175.674 -0.004 RESID 56 (K): N 122.430 122.430 120.822 1.608 RESID 56 (K): HA 4.030 4.030 4.270 -0.240 RESID 56 (K): C 172.850 172.850 175.037 -2.187 RESID 56 (K): CA 54.530 54.530 56.200 -1.670 RESID 56 (K): CB 34.440 34.440 33.156 1.284 RESID 56 (K): H 7.245 7.245 7.744 -0.499 RESID 57 (D): N 118.867 118.867 118.344 0.523 RESID 57 (D): HA 4.530 4.530 4.716 -0.186 RESID 57 (D): C 176.710 176.710 174.524 2.186 RESID 57 (D): CA 52.500 52.500 53.163 -0.662 RESID 57 (D): CB 40.320 40.320 42.960 -2.640 RESID 57 (D): H 7.867 7.867 8.405 -0.538 RESID 58 (W): N 128.827 128.827 121.185 7.642 RESID 58 (W): HA 4.540 4.540 4.172 0.368 RESID 58 (W): C 178.390 178.390 177.852 0.538 RESID 58 (W): CA 52.860 52.860 58.014 -5.154 RESID 58 (W): CB 29.420 29.420 29.467 -0.047 RESID 58 (W): H 8.790 8.790 8.515 0.275 RESID 59 (S): N 117.724 117.724 114.592 3.132 RESID 59 (S): HA 4.143 4.143 4.272 -0.129 RESID 59 (S): C 174.471 174.471 174.446 0.025 RESID 59 (S): CA 62.350 62.350 60.530 1.820 RESID 59 (S): CB 63.110 63.110 62.740 0.370 RESID 59 (S): H 8.637 8.637 8.325 0.312 RESID 60 (D): N 121.042 121.042 120.122 0.920 RESID 60 (D): C 176.206 176.206 175.404 0.802 RESID 60 (D): CB 42.560 42.560 41.785 0.775 RESID 60 (D): H 8.895 8.895 7.911 0.984 RESID 61 (H): N 121.519 121.519 118.179 3.340 RESID 61 (H): HA 4.490 4.490 4.373 0.117 RESID 61 (H): C 174.546 174.546 174.191 0.355 RESID 61 (H): CA 57.940 57.940 54.301 3.639 RESID 61 (H): CB 39.410 39.410 29.956 9.454 RESID 61 (H): H 7.958 7.958 7.483 0.475 RESID 62 (A): N 122.256 122.256 119.225 3.031 RESID 62 (A): C 175.294 175.294 174.596 0.698 RESID 62 (A): CB 22.470 22.470 22.301 0.169 RESID 62 (A): H 8.575 8.575 8.261 0.314 RESID 63 (L): N 118.904 118.904 120.665 -1.761 RESID 63 (L): HA 5.654 5.654 4.836 0.818 RESID 63 (L): C 174.445 174.445 176.483 -2.038 RESID 63 (L): CA 53.930 53.930 53.074 0.856 RESID 63 (L): CB 44.300 44.300 42.072 2.228 RESID 63 (L): H 9.150 9.150 8.666 0.484 RESID 64 (W): N 125.367 125.367 126.975 -1.608 RESID 64 (W): C 174.010 174.010 174.783 -0.773 RESID 64 (W): CB 32.210 32.210 30.335 1.875 RESID 64 (W): H 9.590 9.590 8.552 1.038 RESID 65 (W): N 129.982 129.982 129.992 -0.010 RESID 65 (W): HA 4.980 4.980 4.526 0.454 RESID 65 (W): C 174.335 174.335 175.872 -1.537 RESID 65 (W): CA 51.440 51.440 55.572 -4.132 RESID 65 (W): CB 30.490 30.490 30.092 0.398 RESID 65 (W): H 8.277 8.277 8.324 -0.047 RESID 66 (E): N 129.112 129.112 126.405 2.707 RESID 66 (E): HA 3.300 3.300 3.656 -0.356 RESID 66 (E): C 178.595 178.595 176.494 2.101 RESID 66 (E): CA 59.920 59.920 58.672 1.248 RESID 66 (E): CB 29.060 29.060 28.928 0.132 RESID 66 (E): H 8.969 8.969 8.748 0.221 RESID 67 (K): N 117.492 117.492 118.726 -1.234 RESID 67 (K): HA 3.702 3.702 3.620 0.082 RESID 67 (K): C 176.361 176.361 177.017 -0.656 RESID 67 (K): CA 58.660 58.660 58.114 0.546 RESID 67 (K): CB 32.020 32.020 31.147 0.873 RESID 67 (K): H 7.860 7.860 7.878 -0.018 RESID 68 (K): N 121.233 121.233 115.320 5.913 RESID 68 (K): HA 3.935 3.935 3.997 -0.062 RESID 68 (K): C 174.183 174.183 175.721 -1.538 RESID 68 (K): CA 53.400 53.400 55.510 -2.110 RESID 68 (K): CB 32.200 32.200 33.238 -1.038 RESID 68 (K): H 7.500 7.500 6.677 0.823 RESID 69 (R): N 121.125 121.125 115.835 5.290 RESID 69 (R): HA 2.890 2.890 2.860 0.030 RESID 69 (R): C 173.984 173.984 174.046 -0.062 RESID 69 (R): CA 56.316 56.316 55.780 0.536 RESID 69 (R): CB 27.090 27.090 25.804 1.286 RESID 69 (R): H 7.500 7.500 7.949 -0.449 RESID 70 (T): N 110.478 110.478 112.674 -2.196 RESID 70 (T): HA 4.650 4.650 3.627 1.023 RESID 70 (T): C 171.846 171.846 172.763 -0.917 RESID 70 (T): CA 61.630 61.630 60.271 1.359 RESID 70 (T): CB 72.210 72.210 70.806 1.403 RESID 70 (T): H 6.280 6.280 7.009 -0.729 RESID 71 (W): N 127.244 127.244 125.805 1.439 RESID 71 (W): HA 4.750 4.750 5.338 -0.588 RESID 71 (W): C 177.303 177.303 176.528 0.775 RESID 71 (W): CA 56.240 56.240 56.286 -0.046 RESID 71 (W): CB 30.500 30.500 30.216 0.284 RESID 71 (W): H 8.795 8.795 8.011 0.784 RESID 72 (L): N 125.202 125.202 122.193 3.009 RESID 72 (L): HA 4.500 4.500 4.704 -0.204 RESID 72 (L): C 175.667 175.667 176.662 -0.995 RESID 72 (L): CA 52.510 52.510 54.214 -1.704 RESID 72 (L): CB 38.240 38.240 40.764 -2.524 RESID 72 (L): H 9.175 9.175 8.209 0.966 RESID 73 (L): N 119.170 119.170 123.526 -4.356 RESID 73 (L): HA 4.380 4.380 4.501 -0.121 RESID 73 (L): C 178.139 178.139 176.989 1.150 RESID 73 (L): CA 54.700 54.700 55.603 -0.903 RESID 73 (L): CB 42.170 42.170 42.829 -0.659 RESID 73 (L): H 7.280 7.280 8.298 -1.018 RESID 74 (K): N 119.766 119.766 118.249 1.517 RESID 74 (K): HA 4.435 4.435 4.366 0.069 RESID 74 (K): C 176.601 176.601 177.127 -0.526 RESID 74 (K): CA 54.660 54.660 56.631 -1.971 RESID 74 (K): CB 28.540 28.540 33.542 -5.002 RESID 74 (K): H 7.865 7.865 7.785 0.080 RESID 75 (T): N 115.636 115.636 114.472 1.164 RESID 75 (T): HA 3.800 3.800 4.329 -0.529 RESID 75 (T): C 174.806 174.806 175.282 -0.476 RESID 75 (T): CA 64.650 64.650 64.278 0.372 RESID 75 (T): CB 68.260 68.260 68.907 -0.647 RESID 75 (T): H 7.910 7.910 8.743 -0.833 RESID 76 (H): N 116.767 116.767 118.447 -1.680 RESID 76 (H): C 176.370 176.370 174.937 1.433 RESID 76 (H): CB 30.210 30.210 29.369 0.841 RESID 76 (H): H 8.965 8.965 8.285 0.680 RESID 77 (W): N 123.905 123.905 119.414 4.491 RESID 77 (W): C 175.584 175.584 175.142 0.442 RESID 77 (W): CB 30.390 30.390 28.890 1.500 RESID 77 (W): H 7.635 7.635 7.409 0.226 RESID 78 (T): N 108.440 108.440 115.170 -6.730 RESID 78 (T): HA 4.900 4.900 4.118 0.782 RESID 78 (T): C 175.691 175.691 176.141 -0.450 RESID 78 (T): CA 59.500 59.500 63.726 -4.226 RESID 78 (T): CB 70.600 70.600 69.577 1.023 RESID 78 (T): H 7.030 7.030 7.540 -0.510 RESID 79 (L): N 119.766 119.766 120.615 -0.849 RESID 79 (L): HA 4.040 4.040 4.240 -0.200 RESID 79 (L): C 179.734 179.734 179.128 0.606 RESID 79 (L): CA 58.750 58.750 58.349 0.401 RESID 79 (L): CB 40.450 40.450 40.028 0.422 RESID 79 (L): H 8.045 8.045 8.971 -0.926 RESID 80 (D): N 118.407 118.407 119.388 -0.981 RESID 80 (D): HA 4.440 4.440 4.393 0.047 RESID 80 (D): C 179.152 179.152 178.317 0.835 RESID 80 (D): CA 57.320 57.320 57.108 0.212 RESID 80 (D): CB 40.320 40.320 40.526 -0.206 RESID 80 (D): H 8.935 8.935 8.789 0.146 RESID 81 (K): N 123.300 123.300 119.233 4.067 RESID 81 (K): HA 3.700 3.700 3.901 -0.201 RESID 81 (K): C 178.721 178.721 179.401 -0.680 RESID 81 (K): CA 59.020 59.020 59.050 -0.030 RESID 81 (K): CB 31.640 31.640 31.905 -0.265 RESID 81 (K): H 8.055 8.055 8.324 -0.269 RESID 82 (Y): N 115.690 115.690 116.960 -1.270 RESID 82 (Y): HA 4.580 4.580 4.581 -0.001 RESID 82 (Y): C 176.164 176.164 176.690 -0.526 RESID 82 (Y): CA 61.750 61.750 59.750 2.000 RESID 82 (Y): CB 40.750 40.750 39.296 1.454 RESID 82 (Y): H 7.730 7.730 7.595 0.135 RESID 83 (G): N 108.212 108.212 106.796 1.416 RESID 83 (G): C 174.555 174.555 174.415 0.140 RESID 83 (G): CA 45.510 45.510 44.925 0.585 RESID 83 (G): H 8.030 8.030 7.893 0.137 RESID 84 (I): N 122.960 122.960 120.339 2.621 RESID 84 (I): HA 3.370 3.370 4.244 -0.874 RESID 84 (I): C 173.611 173.611 175.127 -1.516 RESID 84 (I): CA 61.700 61.700 61.009 0.691 RESID 84 (I): CB 37.610 37.610 39.447 -1.837 RESID 84 (I): H 7.850 7.850 8.033 -0.183 RESID 85 (Q): N 125.429 125.429 123.490 1.939 RESID 85 (Q): HA 3.880 3.880 3.998 -0.118 RESID 85 (Q): C 174.756 174.756 175.923 -1.167 RESID 85 (Q): CA 53.720 53.720 54.865 -1.145 RESID 85 (Q): CB 31.150 31.150 31.447 -0.297 RESID 85 (Q): H 7.700 7.700 8.383 -0.683 RESID 86 (A): N 118.217 118.217 121.201 -2.984 RESID 86 (A): HA 3.800 3.800 4.094 -0.294 RESID 86 (A): C 177.201 177.201 177.188 0.013 RESID 86 (A): CA 54.080 54.080 53.058 1.022 RESID 86 (A): CB 18.410 18.410 18.658 -0.248 RESID 86 (A): H 6.886 6.886 8.066 -1.180 RESID 87 (D): N 113.647 113.647 116.639 -2.992 RESID 87 (D): HA 4.420 4.420 4.529 -0.109 RESID 87 (D): C 176.218 176.218 175.104 1.114 RESID 87 (D): CA 54.060 54.060 53.622 0.438 RESID 87 (D): CB 39.600 39.600 40.973 -1.373 RESID 87 (D): H 8.223 8.223 8.045 0.178 RESID 88 (A): N 124.145 124.145 122.530 1.615 RESID 88 (A): HA 4.306 4.306 4.660 -0.354 RESID 88 (A): C 176.630 176.630 176.513 0.117 RESID 88 (A): CA 53.320 53.320 51.629 1.692 RESID 88 (A): CB 20.020 20.020 19.713 0.307 RESID 88 (A): H 7.941 7.941 7.102 0.839 RESID 89 (K): N 120.897 120.897 126.227 -5.330 RESID 89 (K): HA 4.826 4.826 4.752 0.074 RESID 89 (K): C 176.161 176.161 176.150 0.011 RESID 89 (K): CA 54.736 54.736 55.156 -0.420 RESID 89 (K): CB 32.390 32.390 32.320 0.070 RESID 89 (K): H 8.500 8.500 8.655 -0.155 RESID 90 (L): N 122.960 122.960 124.049 -1.089 RESID 90 (L): HA 5.075 5.075 4.232 0.843 RESID 90 (L): C 176.394 176.394 177.193 -0.799 RESID 90 (L): CA 53.060 53.060 54.823 -1.763 RESID 90 (L): CB 44.850 44.850 42.825 2.025 RESID 90 (L): H 8.566 8.566 8.750 -0.184 RESID 91 (Q): N 119.538 119.538 115.773 3.765 RESID 91 (Q): HA 5.710 5.710 4.884 0.826 RESID 91 (Q): C 174.144 174.144 174.581 -0.437 RESID 91 (Q): CA 54.360 54.360 54.631 -0.271 RESID 91 (Q): CB 32.290 32.290 33.014 -0.724 RESID 91 (Q): H 9.060 9.060 8.011 1.049 RESID 92 (F): N 125.674 125.674 120.135 5.539 RESID 92 (F): HA 5.700 5.700 5.268 0.432 RESID 92 (F): C 174.537 174.537 173.931 0.606 RESID 92 (F): CA 54.190 54.190 56.666 -2.476 RESID 92 (F): CB 41.080 41.080 43.685 -2.605 RESID 92 (F): H 9.290 9.290 9.734 -0.444 RESID 93 (T): N 124.543 124.543 117.677 6.866 RESID 93 (T): HA 5.100 5.100 4.874 0.226 RESID 93 (T): C 180.164 180.164 171.699 8.465 RESID 93 (T): CA 58.830 58.830 59.278 -0.448 RESID 93 (T): CB 73.610 73.610 71.272 2.338 RESID 93 (T): H 8.945 8.945 8.605 0.340 N HA C CA CB H RESID 3 (L): -0.946 -0.416 0.631 0.275 -0.560 -0.259 RESID 4 (D): -0.776 -0.125 0.070 0.178 -0.747 -0.298 RESID 5 (G): 0.513 ----- -0.892 0.382 ----- -0.140 RESID 6 (I): 1.885 0.388 -0.705 -1.712 0.728 -0.590 RESID 7 (R): 5.183 -0.111 -0.241 -1.991 0.380 0.245 RESID 8 (M): 8.159 -0.818 0.155 2.522 -0.370 0.942 RESID 9 (P): ----- 0.057 -0.387 -1.736 0.577 ----- RESID 10 (D): 3.215 -0.095 0.010 -0.163 -0.030 -0.094 RESID 11 (G): 2.954 ----- -1.277 0.020 ----- 0.602 RESID 12 (C): -2.306 0.189 -1.065 -2.795 0.507 -0.533 RESID 13 (Y): 0.185 0.052 2.251 1.592 1.887 0.170 RESID 14 (A): 0.026 0.148 0.262 0.403 0.998 0.976 RESID 15 (D): -4.259 -0.041 0.119 -0.445 -2.252 0.157 RESID 16 (G): -1.238 ----- 0.388 0.044 ----- -0.096 RESID 17 (T): -3.421 0.611 -0.143 -0.445 2.595 0.318 RESID 18 (W): -2.129 0.167 0.257 -1.979 1.336 1.278 RESID 19 (E): -1.617 -0.030 0.278 0.832 -1.026 0.238 RESID 20 (L): 7.461 0.151 -0.207 -0.170 -1.294 0.187 RESID 21 (S): 4.495 -0.104 0.466 0.685 -0.871 0.344 RESID 22 (V): 2.674 0.023 -0.809 0.368 -1.269 0.522 RESID 23 (H): 2.967 0.413 0.585 -0.103 -2.083 0.324 RESID 24 (V): 2.916 0.585 0.918 -6.904 0.514 0.120 RESID 25 (T): -0.288 -0.263 1.997 1.503 -0.780 -0.473 RESID 27 (V): -1.373 0.323 ----- -8.007 -7.360 -0.193 RESID 28 (N): -0.035 -0.212 ----- -0.857 -0.546 -0.226 RESID 29 (R): -3.704 -0.023 -0.842 0.140 2.635 -0.874 RESID 30 (D): 6.029 0.747 0.681 0.235 -0.248 0.289 RESID 31 (V): 4.415 -0.231 -0.060 0.923 -1.397 1.285 RESID 32 (T): 5.479 0.254 0.504 0.357 -0.652 0.237 RESID 33 (L): 2.245 0.028 -1.182 -0.904 1.107 0.635 RESID 34 (R): -2.321 -0.038 1.088 0.585 -0.137 -0.462 RESID 35 (V): -1.457 -0.040 -0.492 -0.147 1.061 0.835 RESID 36 (T): -4.408 2.087 -0.400 -0.169 0.538 -1.667 RESID 37 (G): -0.862 ----- -1.097 0.098 ----- 0.411 RESID 38 (E): -4.189 -0.125 -0.671 -0.537 1.113 0.170 RESID 39 (V): -0.532 -0.226 -0.572 1.940 -1.168 -0.245 RESID 40 (H): -1.888 0.604 1.017 -1.556 -0.464 -0.237 RESID 41 (I): -0.361 -0.273 1.243 -3.080 -3.663 0.464 RESID 42 (G): 2.176 ----- 0.158 -1.040 ----- 0.987 RESID 43 (G): 0.377 ----- 0.550 1.484 ----- -1.339 RESID 44 (V): -1.435 -0.457 -0.996 -0.414 -1.372 -0.685 RESID 45 (M): -1.756 -0.748 -1.209 0.299 0.638 0.113 RESID 46 (L): -3.111 -0.153 -0.147 0.333 0.690 -0.156 RESID 47 (K): -1.283 -0.390 -0.692 -1.180 0.218 -0.983 RESID 48 (L): -1.237 -0.676 -0.342 0.049 -0.480 0.176 RESID 49 (V): -2.879 -0.525 1.179 -0.222 -0.489 -1.232 RESID 50 (E): 1.674 -0.198 -0.564 -0.027 -0.135 -1.074 RESID 51 (K): -1.424 0.040 -0.459 -2.093 -0.679 -0.055 RESID 52 (L): 4.008 -0.557 0.743 2.869 -0.486 -0.406 RESID 55 (K): ----- ----- -0.004 ----- ----- ----- RESID 56 (K): 1.608 -0.240 -2.187 -1.670 1.284 -0.499 RESID 57 (D): 0.523 -0.186 2.186 -0.662 -2.640 -0.538 RESID 58 (W): 7.642 0.368 0.538 -5.154 -0.047 0.275 RESID 59 (S): 3.132 -0.129 0.025 1.820 0.370 0.312 RESID 60 (D): 0.920 ----- 0.802 ----- 0.775 0.984 RESID 61 (H): 3.340 0.117 0.355 3.639 9.454 0.475 RESID 62 (A): 3.031 ----- 0.698 ----- 0.169 0.314 RESID 63 (L): -1.761 0.818 -2.038 0.856 2.228 0.484 RESID 64 (W): -1.608 ----- -0.773 ----- 1.875 1.038 RESID 65 (W): -0.010 0.454 -1.537 -4.132 0.398 -0.047 RESID 66 (E): 2.707 -0.356 2.101 1.248 0.132 0.221 RESID 67 (K): -1.234 0.082 -0.656 0.546 0.873 -0.018 RESID 68 (K): 5.913 -0.062 -1.538 -2.110 -1.038 0.823 RESID 69 (R): 5.290 0.030 -0.062 0.536 1.286 -0.449 RESID 70 (T): -2.196 1.023 -0.917 1.359 1.403 -0.729 RESID 71 (W): 1.439 -0.588 0.775 -0.046 0.284 0.784 RESID 72 (L): 3.009 -0.204 -0.995 -1.704 -2.524 0.966 RESID 73 (L): -4.356 -0.121 1.150 -0.903 -0.659 -1.018 RESID 74 (K): 1.517 0.069 -0.526 -1.971 -5.002 0.080 RESID 75 (T): 1.164 -0.529 -0.476 0.372 -0.647 -0.833 RESID 76 (H): -1.680 ----- 1.433 ----- 0.841 0.680 RESID 77 (W): 4.491 ----- 0.442 ----- 1.500 0.226 RESID 78 (T): -6.730 0.782 -0.450 -4.226 1.023 -0.510 RESID 79 (L): -0.849 -0.200 0.606 0.401 0.422 -0.926 RESID 80 (D): -0.981 0.047 0.835 0.212 -0.206 0.146 RESID 81 (K): 4.067 -0.201 -0.680 -0.030 -0.265 -0.269 RESID 82 (Y): -1.270 -0.001 -0.526 2.000 1.454 0.135 RESID 83 (G): 1.416 ----- 0.140 0.585 ----- 0.137 RESID 84 (I): 2.621 -0.874 -1.516 0.691 -1.837 -0.183 RESID 85 (Q): 1.939 -0.118 -1.167 -1.145 -0.297 -0.683 RESID 86 (A): -2.984 -0.294 0.013 1.022 -0.248 -1.180 RESID 87 (D): -2.992 -0.109 1.114 0.438 -1.373 0.178 RESID 88 (A): 1.615 -0.354 0.117 1.692 0.307 0.839 RESID 89 (K): -5.330 0.074 0.011 -0.420 0.070 -0.155 RESID 90 (L): -1.089 0.843 -0.799 -1.763 2.025 -0.184 RESID 91 (Q): 3.765 0.826 -0.437 -0.271 -0.724 1.049 RESID 92 (F): 5.539 0.432 0.606 -2.476 -2.605 -0.444 RESID 93 (T): 6.866 0.226 8.465 -0.448 2.338 0.340 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 87 Average Difference: -0.646 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 88 Average Difference: -0.015 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 87 Average Difference: -0.083 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.908 ppm Count: 83 Average Difference: 0.380 +/- 1.882 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 81 Average Difference: 0.046 +/- 1.912 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 87 Average Difference: -0.014 +/- 0.630 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 123.237 1.099 RESID 2 (A): HA 4.210 4.210 4.548 -0.338 RESID 2 (A): C 177.598 177.598 176.106 1.492 RESID 2 (A): CA 52.440 52.440 52.058 0.382 RESID 2 (A): CB 19.030 19.030 19.642 -0.612 RESID 2 (A): H 8.018 8.018 8.125 -0.107 RESID 3 (L): N 121.125 121.125 121.521 -0.396 RESID 3 (L): HA 4.210 4.210 4.176 0.034 RESID 3 (L): C 177.094 177.094 177.007 0.087 RESID 3 (L): CA 55.320 55.320 56.519 -1.199 RESID 3 (L): CB 42.170 42.170 42.312 -0.142 RESID 3 (L): H 8.057 8.057 8.332 -0.275 RESID 4 (D): N 119.766 119.766 117.151 2.615 RESID 4 (D): HA 4.475 4.475 4.733 -0.258 RESID 4 (D): C 176.509 176.509 177.707 -1.198 RESID 4 (D): CA 54.550 54.550 54.036 0.514 RESID 4 (D): CB 40.950 40.950 41.005 -0.056 RESID 4 (D): H 8.145 8.145 8.059 0.086 RESID 5 (G): N 108.440 108.440 110.237 -1.797 RESID 5 (G): C 173.692 173.692 176.059 -2.367 RESID 5 (G): CA 45.310 45.310 46.639 -1.329 RESID 5 (G): H 8.110 8.110 8.396 -0.286 RESID 6 (I): N 119.766 119.766 120.908 -1.142 RESID 6 (I): HA 4.100 4.100 3.641 0.459 RESID 6 (I): C 175.525 175.525 178.023 -2.498 RESID 6 (I): CA 60.710 60.710 63.028 -2.318 RESID 6 (I): CB 38.430 38.430 37.106 1.324 RESID 6 (I): H 7.790 7.790 7.945 -0.155 RESID 7 (R): N 125.657 125.657 118.527 7.130 RESID 7 (R): HA 4.210 4.210 3.971 0.239 RESID 7 (R): C 175.810 175.810 177.016 -1.206 RESID 7 (R): CA 55.640 55.640 59.085 -3.445 RESID 7 (R): CB 30.990 30.990 30.583 0.407 RESID 7 (R): H 8.410 8.410 8.165 0.245 RESID 8 (M): N 123.598 123.598 110.397 13.201 RESID 8 (M): HA 4.210 4.210 4.987 -0.777 RESID 8 (M): C 174.950 174.950 174.265 0.685 RESID 8 (M): CA 55.330 55.330 57.338 -2.008 RESID 8 (M): CB 31.730 31.730 30.814 0.916 RESID 8 (M): H 8.495 8.495 7.640 0.855 RESID 9 (P): HA 4.290 4.290 4.166 0.124 RESID 9 (P): C 176.228 176.228 177.318 -1.090 RESID 9 (P): CA 63.370 63.370 66.179 -2.809 RESID 9 (P): CB 31.820 31.820 31.209 0.611 RESID 10 (D): N 117.952 117.952 113.083 4.869 RESID 10 (D): HA 4.420 4.420 4.768 -0.348 RESID 10 (D): C 176.714 176.714 176.894 -0.180 RESID 10 (D): CA 54.130 54.130 54.145 -0.015 RESID 10 (D): CB 40.430 40.430 41.300 -0.870 RESID 10 (D): H 8.076 8.076 7.681 0.395 RESID 11 (G): N 108.663 108.663 106.232 2.431 RESID 11 (G): C 173.819 173.819 174.130 -0.311 RESID 11 (G): CA 45.300 45.300 45.250 0.050 RESID 11 (G): H 8.255 8.255 8.216 0.039 RESID 12 (C): N 118.179 118.179 120.716 -2.537 RESID 12 (C): HA 4.550 4.550 4.386 0.164 RESID 12 (C): C 174.073 174.073 174.475 -0.402 RESID 12 (C): CA 58.420 58.420 61.158 -2.738 RESID 12 (C): CB 28.400 28.400 29.056 -0.656 RESID 12 (C): H 7.850 7.850 8.716 -0.866 RESID 13 (Y): N 120.897 120.897 120.533 0.364 RESID 13 (Y): HA 4.550 4.550 4.513 0.037 RESID 13 (Y): C 176.748 176.748 175.177 1.571 RESID 13 (Y): CA 58.470 58.470 57.856 0.614 RESID 13 (Y): CB 39.210 39.210 38.877 0.334 RESID 13 (Y): H 8.550 8.550 7.955 0.595 RESID 14 (A): N 124.750 124.750 128.893 -4.143 RESID 14 (A): HA 4.190 4.190 4.277 -0.087 RESID 14 (A): C 177.181 177.181 177.239 -0.058 RESID 14 (A): CA 53.530 53.530 53.657 -0.127 RESID 14 (A): CB 18.630 18.630 19.481 -0.851 RESID 14 (A): H 8.615 8.615 8.683 -0.068 RESID 15 (D): N 117.500 117.500 116.675 0.825 RESID 15 (D): HA 4.480 4.480 4.544 -0.064 RESID 15 (D): C 176.708 176.708 176.599 0.109 RESID 15 (D): CA 53.500 53.500 53.922 -0.422 RESID 15 (D): CB 40.730 40.730 41.224 -0.494 RESID 15 (D): H 7.960 7.960 7.705 0.256 RESID 16 (G): N 108.891 108.891 109.001 -0.110 RESID 16 (G): C 174.373 174.373 173.701 0.672 RESID 16 (G): CA 45.370 45.370 45.806 -0.436 RESID 16 (G): H 8.344 8.344 8.242 0.102 RESID 17 (T): N 110.929 110.929 113.981 -3.052 RESID 17 (T): HA 4.640 4.640 3.808 0.832 RESID 17 (T): C 173.620 173.620 173.310 0.310 RESID 17 (T): CA 60.540 60.540 61.016 -0.476 RESID 17 (T): CB 72.100 72.100 69.661 2.439 RESID 17 (T): H 7.850 7.850 7.398 0.452 RESID 18 (W): N 117.728 117.728 118.808 -1.080 RESID 18 (W): HA 4.945 4.945 4.843 0.102 RESID 18 (W): C 174.164 174.164 173.737 0.427 RESID 18 (W): CA 54.620 54.620 56.526 -1.906 RESID 18 (W): CB 30.650 30.650 30.079 0.571 RESID 18 (W): H 8.640 8.640 7.720 0.920 RESID 19 (E): N 117.728 117.728 118.932 -1.204 RESID 19 (E): HA 4.851 4.851 4.848 0.003 RESID 19 (E): C 174.786 174.786 174.513 0.273 RESID 19 (E): CA 55.710 55.710 54.813 0.896 RESID 19 (E): CB 31.500 31.500 32.497 -0.997 RESID 19 (E): H 8.744 8.744 8.487 0.257 RESID 20 (L): N 126.668 126.668 119.443 7.225 RESID 20 (L): HA 4.880 4.880 4.708 0.172 RESID 20 (L): C 175.123 175.123 175.301 -0.178 RESID 20 (L): CA 53.252 53.252 53.509 -0.257 RESID 20 (L): CB 45.280 45.280 46.779 -1.499 RESID 20 (L): H 8.980 8.980 8.748 0.232 RESID 21 (S): N 121.804 121.804 117.452 4.352 RESID 21 (S): HA 4.894 4.894 5.043 -0.149 RESID 21 (S): C 173.483 173.483 172.790 0.693 RESID 21 (S): CA 57.880 57.880 56.696 1.184 RESID 21 (S): CB 63.920 63.920 64.489 -0.569 RESID 21 (S): H 8.785 8.785 8.411 0.374 RESID 22 (V): N 125.881 125.881 122.357 3.524 RESID 22 (V): HA 4.370 4.370 4.434 -0.064 RESID 22 (V): C 173.953 173.953 174.769 -0.816 RESID 22 (V): CA 60.440 60.440 60.093 0.347 RESID 22 (V): CB 34.350 34.350 35.564 -1.214 RESID 22 (V): H 8.865 8.865 8.306 0.559 RESID 23 (H): N 126.560 126.560 122.894 3.666 RESID 23 (H): HA 5.220 5.220 4.765 0.455 RESID 23 (H): C 174.596 174.596 174.290 0.306 RESID 23 (H): CA 55.250 55.250 55.440 -0.190 RESID 23 (H): CB 30.550 30.550 33.256 -2.706 RESID 23 (H): H 8.810 8.810 8.542 0.268 RESID 24 (V): N 130.587 130.587 128.093 2.494 RESID 24 (V): HA 5.230 5.230 4.607 0.623 RESID 24 (V): C 177.426 177.426 175.755 1.671 RESID 24 (V): CA 55.530 55.530 62.483 -6.953 RESID 24 (V): CB 31.040 31.040 31.249 -0.209 RESID 24 (V): H 9.043 9.043 8.762 0.281 RESID 25 (T): N 122.484 122.484 119.817 2.667 RESID 25 (T): HA 3.970 3.970 4.561 -0.591 RESID 25 (T): C 177.437 177.437 175.490 1.947 RESID 25 (T): CA 66.470 66.470 61.793 4.677 RESID 25 (T): CB 68.220 68.220 70.213 -1.993 RESID 25 (T): H 8.245 8.245 8.643 -0.398 RESID 27 (V): N 114.090 114.090 118.077 -3.987 RESID 27 (V): HA 4.500 4.500 4.167 0.333 RESID 27 (V): CA 54.220 54.220 62.530 -8.310 RESID 27 (V): CB 27.060 27.060 33.697 -6.637 RESID 27 (V): H 6.977 6.977 7.386 -0.409 RESID 28 (N): N 116.829 116.829 115.139 1.690 RESID 28 (N): HA 4.299 4.299 4.441 -0.142 RESID 28 (N): CA 53.650 53.650 54.158 -0.508 RESID 28 (N): CB 37.110 37.110 37.933 -0.823 RESID 28 (N): H 7.897 7.897 8.350 -0.453 RESID 29 (R): N 114.310 114.310 117.446 -3.136 RESID 29 (R): HA 4.700 4.700 4.656 0.044 RESID 29 (R): C 173.347 173.347 174.179 -0.832 RESID 29 (R): CA 54.900 54.900 54.817 0.083 RESID 29 (R): CB 34.700 34.700 32.033 2.667 RESID 29 (R): H 6.787 6.787 7.643 -0.856 RESID 30 (D): N 124.071 124.071 118.005 6.066 RESID 30 (D): HA 5.475 5.475 4.649 0.826 RESID 30 (D): C 175.354 175.354 174.500 0.854 RESID 30 (D): CA 53.660 53.660 53.419 0.241 RESID 30 (D): CB 42.260 42.260 42.477 -0.217 RESID 30 (D): H 8.760 8.760 8.408 0.352 RESID 31 (V): N 123.300 123.300 118.658 4.642 RESID 31 (V): HA 4.270 4.270 4.501 -0.231 RESID 31 (V): C 174.203 174.203 174.404 -0.201 RESID 31 (V): CA 60.700 60.700 59.788 0.912 RESID 31 (V): CB 34.620 34.620 36.321 -1.701 RESID 31 (V): H 9.187 9.187 7.988 1.199 RESID 32 (T): N 119.766 119.766 113.685 6.081 RESID 32 (T): HA 5.095 5.095 4.888 0.207 RESID 32 (T): C 173.547 173.547 173.091 0.456 RESID 32 (T): CA 60.550 60.550 60.054 0.496 RESID 32 (T): CB 70.170 70.170 71.114 -0.944 RESID 32 (T): H 8.360 8.360 8.134 0.226 RESID 33 (L): N 124.522 124.522 122.745 1.777 RESID 33 (L): HA 4.590 4.590 4.590 0.000 RESID 33 (L): C 174.691 174.691 175.734 -1.043 RESID 33 (L): CA 52.580 52.580 53.714 -1.133 RESID 33 (L): CB 45.410 45.410 44.168 1.242 RESID 33 (L): H 8.750 8.750 8.089 0.661 RESID 34 (R): N 122.712 122.712 124.381 -1.669 RESID 34 (R): HA 4.680 4.680 4.710 -0.030 RESID 34 (R): C 175.700 175.700 174.496 1.204 RESID 34 (R): CA 55.420 55.420 55.088 0.332 RESID 34 (R): CB 29.500 29.500 29.393 0.107 RESID 34 (R): H 8.345 8.345 8.715 -0.370 RESID 35 (V): N 117.728 117.728 116.808 0.920 RESID 35 (V): HA 4.465 4.465 4.573 -0.108 RESID 35 (V): C 173.184 173.184 173.938 -0.754 RESID 35 (V): CA 58.670 58.670 58.900 -0.230 RESID 35 (V): CB 36.050 36.050 34.967 1.083 RESID 35 (V): H 8.640 8.640 7.776 0.864 RESID 36 (T): N 104.359 104.359 109.322 -4.963 RESID 36 (T): HA 4.660 4.660 2.573 2.087 RESID 36 (T): C 174.862 174.862 174.984 -0.122 RESID 36 (T): CA 59.010 59.010 59.079 -0.069 RESID 36 (T): CB 71.570 71.570 71.383 0.187 RESID 36 (T): H 6.220 6.220 7.974 -1.754 RESID 37 (G): N 105.946 105.946 107.871 -1.925 RESID 37 (G): C 173.394 173.394 174.402 -1.008 RESID 37 (G): CA 46.830 46.830 47.300 -0.469 RESID 37 (G): H 9.160 9.160 8.659 0.501 RESID 38 (E): N 113.875 113.875 117.058 -3.183 RESID 38 (E): HA 4.290 4.290 4.301 -0.011 RESID 38 (E): C 176.167 176.167 176.705 -0.538 RESID 38 (E): CA 55.500 55.500 55.568 -0.068 RESID 38 (E): CB 30.950 30.950 29.513 1.437 RESID 38 (E): H 7.500 7.500 7.254 0.246 RESID 39 (V): N 121.577 121.577 122.461 -0.884 RESID 39 (V): HA 3.820 3.820 3.862 -0.042 RESID 39 (V): C 174.651 174.651 175.133 -0.482 RESID 39 (V): CA 63.920 63.920 62.381 1.539 RESID 39 (V): CB 31.590 31.590 32.510 -0.920 RESID 39 (V): H 7.260 7.260 7.642 -0.382 RESID 40 (H): N 123.391 123.391 126.297 -2.906 RESID 40 (H): HA 5.212 5.212 4.606 0.606 RESID 40 (H): C 177.440 177.440 176.288 1.152 RESID 40 (H): CA 54.660 54.660 56.614 -1.954 RESID 40 (H): CB 30.910 30.910 30.701 0.209 RESID 40 (H): H 8.285 8.285 8.387 -0.102 RESID 41 (I): N 124.071 124.071 124.549 -0.478 RESID 41 (I): HA 3.530 3.530 3.828 -0.298 RESID 41 (I): C 178.941 178.941 177.722 1.219 RESID 41 (I): CA 62.330 62.330 65.469 -3.139 RESID 41 (I): CB 34.230 34.230 37.938 -3.708 RESID 41 (I): H 8.863 8.863 8.533 0.330 RESID 42 (G): N 106.853 106.853 104.403 2.450 RESID 42 (G): C 175.669 175.669 175.312 0.357 RESID 42 (G): CA 45.320 45.320 46.282 -0.962 RESID 42 (G): H 9.720 9.720 8.764 0.956 RESID 43 (G): N 109.571 109.571 108.820 0.751 RESID 43 (G): C 175.847 175.847 175.629 0.218 RESID 43 (G): CA 47.000 47.000 45.538 1.462 RESID 43 (G): H 6.950 6.950 8.202 -1.252 RESID 44 (V): N 123.163 123.163 124.650 -1.487 RESID 44 (V): HA 3.115 3.115 3.637 -0.522 RESID 44 (V): C 176.804 176.804 178.136 -1.332 RESID 44 (V): CA 66.660 66.660 67.053 -0.393 RESID 44 (V): CB 30.730 30.730 31.649 -0.919 RESID 44 (V): H 7.860 7.860 8.723 -0.863 RESID 45 (M): N 115.913 115.913 117.150 -1.237 RESID 45 (M): HA 3.410 3.410 4.366 -0.956 RESID 45 (M): C 176.881 176.881 178.096 -1.215 RESID 45 (M): CA 59.830 59.830 59.472 0.358 RESID 45 (M): CB 32.310 32.310 31.935 0.375 RESID 45 (M): H 7.940 7.940 7.742 0.198 RESID 46 (L): N 118.291 118.291 121.799 -3.508 RESID 46 (L): HA 3.940 3.940 3.650 0.290 RESID 46 (L): C 179.178 179.178 179.181 -0.003 RESID 46 (L): CA 58.500 58.500 57.838 0.662 RESID 46 (L): CB 41.930 41.930 40.828 1.102 RESID 46 (L): H 7.550 7.550 7.665 -0.115 RESID 47 (K): N 118.142 118.142 118.782 -0.640 RESID 47 (K): HA 3.870 3.870 3.959 -0.089 RESID 47 (K): C 178.616 178.616 179.186 -0.570 RESID 47 (K): CA 57.980 57.980 59.227 -1.248 RESID 47 (K): CB 32.320 32.320 32.009 0.311 RESID 47 (K): H 7.665 7.665 8.550 -0.885 RESID 48 (L): N 119.385 119.385 120.349 -0.964 RESID 48 (L): HA 3.570 3.570 4.271 -0.701 RESID 48 (L): C 177.405 177.405 177.782 -0.377 RESID 48 (L): CA 57.790 57.790 57.782 0.008 RESID 48 (L): CB 41.590 41.590 42.156 -0.566 RESID 48 (L): H 7.975 7.975 7.502 0.473 RESID 49 (V): N 116.141 116.141 119.267 -3.126 RESID 49 (V): HA 2.990 2.990 3.628 -0.638 RESID 49 (V): C 178.564 178.564 178.140 0.424 RESID 49 (V): CA 66.310 66.310 66.621 -0.311 RESID 49 (V): CB 31.300 31.300 31.779 -0.479 RESID 49 (V): H 7.615 7.615 8.857 -1.242 RESID 50 (E): N 118.631 118.631 117.574 1.057 RESID 50 (E): HA 3.965 3.965 3.995 -0.030 RESID 50 (E): C 178.030 178.030 177.770 0.260 RESID 50 (E): CA 58.500 58.500 58.901 -0.401 RESID 50 (E): CB 29.610 29.610 29.647 -0.037 RESID 50 (E): H 7.575 7.575 8.678 -1.103 RESID 51 (K): N 117.053 117.053 118.385 -1.332 RESID 51 (K): HA 4.130 4.130 4.012 0.118 RESID 51 (K): C 176.956 176.956 178.018 -1.062 RESID 51 (K): CA 56.660 56.660 58.320 -1.660 RESID 51 (K): CB 32.660 32.660 32.810 -0.150 RESID 51 (K): H 7.490 7.490 7.386 0.104 RESID 52 (L): N 119.460 119.460 118.263 1.197 RESID 52 (L): HA 4.122 4.122 3.984 0.138 RESID 52 (L): C 176.645 176.645 176.540 0.105 RESID 52 (L): CA 56.660 56.660 55.739 0.921 RESID 52 (L): CB 42.700 42.700 42.233 0.467 RESID 52 (L): H 7.470 7.470 7.994 -0.524 RESID 55 (K): C 175.670 175.670 176.108 -0.438 RESID 56 (K): N 122.430 122.430 123.569 -1.139 RESID 56 (K): HA 4.030 4.030 4.379 -0.349 RESID 56 (K): C 172.850 172.850 175.546 -2.696 RESID 56 (K): CA 54.530 54.530 56.225 -1.695 RESID 56 (K): CB 34.440 34.440 33.728 0.711 RESID 56 (K): H 7.245 7.245 7.977 -0.732 RESID 57 (D): N 118.867 118.867 120.288 -1.421 RESID 57 (D): HA 4.530 4.530 4.169 0.361 RESID 57 (D): C 176.710 176.710 175.696 1.014 RESID 57 (D): CA 52.500 52.500 54.299 -1.799 RESID 57 (D): CB 40.320 40.320 41.386 -1.066 RESID 57 (D): H 7.867 7.867 8.078 -0.211 RESID 58 (W): N 128.827 128.827 121.524 7.303 RESID 58 (W): HA 4.540 4.540 4.719 -0.179 RESID 58 (W): C 178.390 178.390 177.986 0.404 RESID 58 (W): CA 52.860 52.860 58.351 -5.491 RESID 58 (W): CB 29.420 29.420 28.618 0.802 RESID 58 (W): H 8.790 8.790 7.980 0.810 RESID 59 (S): N 117.724 117.724 114.688 3.036 RESID 59 (S): HA 4.143 4.143 4.476 -0.333 RESID 59 (S): C 174.471 174.471 175.317 -0.846 RESID 59 (S): CA 62.350 62.350 60.418 1.932 RESID 59 (S): CB 63.110 63.110 63.150 -0.040 RESID 59 (S): H 8.637 8.637 8.197 0.440 RESID 60 (D): N 121.042 121.042 120.297 0.745 RESID 60 (D): C 176.206 176.206 176.467 -0.261 RESID 60 (D): CB 42.560 42.560 41.087 1.473 RESID 60 (D): H 8.895 8.895 8.574 0.321 RESID 61 (H): N 121.519 121.519 117.239 4.280 RESID 61 (H): HA 4.490 4.490 4.406 0.084 RESID 61 (H): C 174.546 174.546 173.565 0.981 RESID 61 (H): CA 57.940 57.940 56.264 1.676 RESID 61 (H): CB 39.410 39.410 31.466 7.944 RESID 61 (H): H 7.958 7.958 7.517 0.441 RESID 62 (A): N 122.256 122.256 118.095 4.161 RESID 62 (A): C 175.294 175.294 174.704 0.590 RESID 62 (A): CB 22.470 22.470 22.739 -0.269 RESID 62 (A): H 8.575 8.575 8.781 -0.206 RESID 63 (L): N 118.904 118.904 120.321 -1.417 RESID 63 (L): HA 5.654 5.654 4.846 0.808 RESID 63 (L): C 174.445 174.445 176.485 -2.040 RESID 63 (L): CA 53.930 53.930 53.084 0.846 RESID 63 (L): CB 44.300 44.300 42.216 2.084 RESID 63 (L): H 9.150 9.150 8.631 0.519 RESID 64 (W): N 125.367 125.367 127.458 -2.091 RESID 64 (W): C 174.010 174.010 175.059 -1.049 RESID 64 (W): CB 32.210 32.210 30.147 2.063 RESID 64 (W): H 9.590 9.590 8.477 1.113 RESID 65 (W): N 129.982 129.982 129.420 0.562 RESID 65 (W): HA 4.980 4.980 4.873 0.107 RESID 65 (W): C 174.335 174.335 175.940 -1.605 RESID 65 (W): CA 51.440 51.440 55.183 -3.743 RESID 65 (W): CB 30.490 30.490 32.228 -1.738 RESID 65 (W): H 8.277 8.277 8.571 -0.294 RESID 66 (E): N 129.112 129.112 126.527 2.585 RESID 66 (E): HA 3.300 3.300 3.657 -0.357 RESID 66 (E): C 178.595 178.595 177.591 1.004 RESID 66 (E): CA 59.920 59.920 59.484 0.436 RESID 66 (E): CB 29.060 29.060 28.502 0.558 RESID 66 (E): H 8.969 8.969 9.279 -0.310 RESID 67 (K): N 117.492 117.492 118.019 -0.527 RESID 67 (K): HA 3.702 3.702 3.416 0.286 RESID 67 (K): C 176.361 176.361 177.642 -1.281 RESID 67 (K): CA 58.660 58.660 58.159 0.501 RESID 67 (K): CB 32.020 32.020 31.547 0.473 RESID 67 (K): H 7.860 7.860 6.662 1.198 RESID 68 (K): N 121.233 121.233 114.938 6.295 RESID 68 (K): HA 3.935 3.935 4.358 -0.423 RESID 68 (K): C 174.183 174.183 175.327 -1.144 RESID 68 (K): CA 53.400 53.400 55.286 -1.886 RESID 68 (K): CB 32.200 32.200 33.937 -1.737 RESID 68 (K): H 7.500 7.500 7.284 0.216 RESID 69 (R): N 121.125 121.125 117.095 4.030 RESID 69 (R): HA 2.890 2.890 4.045 -1.155 RESID 69 (R): C 173.984 173.984 174.874 -0.890 RESID 69 (R): CA 56.316 56.316 56.453 -0.137 RESID 69 (R): CB 27.090 27.090 27.064 0.026 RESID 69 (R): H 7.500 7.500 7.703 -0.203 RESID 70 (T): N 110.478 110.478 112.568 -2.090 RESID 70 (T): HA 4.650 4.650 4.469 0.181 RESID 70 (T): C 171.846 171.846 172.005 -0.159 RESID 70 (T): CA 61.630 61.630 60.297 1.333 RESID 70 (T): CB 72.210 72.210 71.155 1.055 RESID 70 (T): H 6.280 6.280 7.624 -1.344 RESID 71 (W): N 127.244 127.244 118.752 8.492 RESID 71 (W): HA 4.750 4.750 5.345 -0.595 RESID 71 (W): C 177.303 177.303 175.929 1.374 RESID 71 (W): CA 56.240 56.240 55.120 1.120 RESID 71 (W): CB 30.500 30.500 31.297 -0.797 RESID 71 (W): H 8.795 8.795 8.316 0.479 RESID 72 (L): N 125.202 125.202 122.870 2.332 RESID 72 (L): HA 4.500 4.500 4.753 -0.253 RESID 72 (L): C 175.667 175.667 176.619 -0.952 RESID 72 (L): CA 52.510 52.510 54.366 -1.856 RESID 72 (L): CB 38.240 38.240 40.781 -2.541 RESID 72 (L): H 9.175 9.175 8.355 0.820 RESID 73 (L): N 119.170 119.170 123.757 -4.587 RESID 73 (L): HA 4.380 4.380 4.431 -0.051 RESID 73 (L): C 178.139 178.139 176.854 1.285 RESID 73 (L): CA 54.700 54.700 55.709 -1.009 RESID 73 (L): CB 42.170 42.170 42.615 -0.445 RESID 73 (L): H 7.280 7.280 8.267 -0.987 RESID 74 (K): N 119.766 119.766 118.111 1.655 RESID 74 (K): HA 4.435 4.435 4.363 0.072 RESID 74 (K): C 176.601 176.601 177.312 -0.711 RESID 74 (K): CA 54.660 54.660 56.601 -1.941 RESID 74 (K): CB 28.540 28.540 33.469 -4.929 RESID 74 (K): H 7.865 7.865 7.754 0.111 RESID 75 (T): N 115.636 115.636 114.466 1.170 RESID 75 (T): HA 3.800 3.800 4.386 -0.586 RESID 75 (T): C 174.806 174.806 175.686 -0.880 RESID 75 (T): CA 64.650 64.650 64.235 0.415 RESID 75 (T): CB 68.260 68.260 68.971 -0.711 RESID 75 (T): H 7.910 7.910 8.724 -0.814 RESID 76 (H): N 116.767 116.767 119.695 -2.928 RESID 76 (H): C 176.370 176.370 174.725 1.645 RESID 76 (H): CB 30.210 30.210 29.604 0.606 RESID 76 (H): H 8.965 8.965 8.604 0.361 RESID 77 (W): N 123.905 123.905 119.436 4.469 RESID 77 (W): C 175.584 175.584 175.342 0.242 RESID 77 (W): CB 30.390 30.390 29.219 1.171 RESID 77 (W): H 7.635 7.635 7.538 0.097 RESID 78 (T): N 108.440 108.440 115.117 -6.677 RESID 78 (T): HA 4.900 4.900 4.272 0.628 RESID 78 (T): C 175.691 175.691 176.145 -0.454 RESID 78 (T): CA 59.500 59.500 63.856 -4.356 RESID 78 (T): CB 70.600 70.600 69.668 0.932 RESID 78 (T): H 7.030 7.030 7.762 -0.732 RESID 79 (L): N 119.766 119.766 121.056 -1.290 RESID 79 (L): HA 4.040 4.040 4.073 -0.033 RESID 79 (L): C 179.734 179.734 179.116 0.618 RESID 79 (L): CA 58.750 58.750 59.211 -0.461 RESID 79 (L): CB 40.450 40.450 40.793 -0.343 RESID 79 (L): H 8.045 8.045 8.697 -0.652 RESID 80 (D): N 118.407 118.407 119.998 -1.591 RESID 80 (D): HA 4.440 4.440 4.395 0.045 RESID 80 (D): C 179.152 179.152 178.733 0.419 RESID 80 (D): CA 57.320 57.320 57.122 0.198 RESID 80 (D): CB 40.320 40.320 40.481 -0.161 RESID 80 (D): H 8.935 8.935 8.852 0.083 RESID 81 (K): N 123.300 123.300 120.251 3.049 RESID 81 (K): HA 3.700 3.700 3.902 -0.202 RESID 81 (K): C 178.721 178.721 178.356 0.365 RESID 81 (K): CA 59.020 59.020 58.922 0.098 RESID 81 (K): CB 31.640 31.640 31.950 -0.310 RESID 81 (K): H 8.055 8.055 8.093 -0.038 RESID 82 (Y): N 115.690 115.690 117.505 -1.815 RESID 82 (Y): HA 4.580 4.580 4.717 -0.137 RESID 82 (Y): C 176.164 176.164 175.624 0.540 RESID 82 (Y): CA 61.750 61.750 60.177 1.573 RESID 82 (Y): CB 40.750 40.750 39.194 1.556 RESID 82 (Y): H 7.730 7.730 7.935 -0.205 RESID 83 (G): N 108.212 108.212 106.876 1.336 RESID 83 (G): C 174.555 174.555 174.457 0.098 RESID 83 (G): CA 45.510 45.510 45.082 0.428 RESID 83 (G): H 8.030 8.030 7.990 0.040 RESID 84 (I): N 122.960 122.960 120.569 2.391 RESID 84 (I): HA 3.370 3.370 4.229 -0.859 RESID 84 (I): C 173.611 173.611 174.869 -1.258 RESID 84 (I): CA 61.700 61.700 61.198 0.502 RESID 84 (I): CB 37.610 37.610 39.326 -1.716 RESID 84 (I): H 7.850 7.850 7.931 -0.081 RESID 85 (Q): N 125.429 125.429 124.081 1.348 RESID 85 (Q): HA 3.880 3.880 3.715 0.165 RESID 85 (Q): C 174.756 174.756 175.868 -1.112 RESID 85 (Q): CA 53.720 53.720 54.637 -0.917 RESID 85 (Q): CB 31.150 31.150 30.974 0.176 RESID 85 (Q): H 7.700 7.700 8.121 -0.421 RESID 86 (A): N 118.217 118.217 120.973 -2.756 RESID 86 (A): HA 3.800 3.800 4.347 -0.547 RESID 86 (A): C 177.201 177.201 177.433 -0.232 RESID 86 (A): CA 54.080 54.080 53.416 0.664 RESID 86 (A): CB 18.410 18.410 18.739 -0.329 RESID 86 (A): H 6.886 6.886 8.070 -1.184 RESID 87 (D): N 113.647 113.647 117.344 -3.697 RESID 87 (D): HA 4.420 4.420 4.526 -0.106 RESID 87 (D): C 176.218 176.218 175.228 0.990 RESID 87 (D): CA 54.060 54.060 53.884 0.176 RESID 87 (D): CB 39.600 39.600 40.954 -1.354 RESID 87 (D): H 8.223 8.223 7.994 0.229 RESID 88 (A): N 124.145 124.145 122.648 1.497 RESID 88 (A): HA 4.306 4.306 4.510 -0.204 RESID 88 (A): C 176.630 176.630 176.005 0.625 RESID 88 (A): CA 53.320 53.320 51.388 1.933 RESID 88 (A): CB 20.020 20.020 19.457 0.563 RESID 88 (A): H 7.941 7.941 7.034 0.907 RESID 89 (K): N 120.897 120.897 126.167 -5.270 RESID 89 (K): HA 4.826 4.826 4.677 0.149 RESID 89 (K): C 176.161 176.161 175.864 0.297 RESID 89 (K): CA 54.736 54.736 54.842 -0.106 RESID 89 (K): CB 32.390 32.390 32.016 0.374 RESID 89 (K): H 8.500 8.500 8.400 0.100 RESID 90 (L): N 122.960 122.960 124.475 -1.515 RESID 90 (L): HA 5.075 5.075 4.053 1.022 RESID 90 (L): C 176.394 176.394 176.295 0.099 RESID 90 (L): CA 53.060 53.060 54.827 -1.767 RESID 90 (L): CB 44.850 44.850 42.840 2.010 RESID 90 (L): H 8.566 8.566 8.460 0.106 RESID 91 (Q): N 119.538 119.538 114.478 5.060 RESID 91 (Q): HA 5.710 5.710 4.864 0.846 RESID 91 (Q): C 174.144 174.144 174.571 -0.427 RESID 91 (Q): CA 54.360 54.360 54.544 -0.184 RESID 91 (Q): CB 32.290 32.290 32.672 -0.382 RESID 91 (Q): H 9.060 9.060 7.893 1.167 RESID 92 (F): N 125.674 125.674 120.391 5.283 RESID 92 (F): HA 5.700 5.700 5.336 0.364 RESID 92 (F): C 174.537 174.537 174.060 0.477 RESID 92 (F): CA 54.190 54.190 56.628 -2.438 RESID 92 (F): CB 41.080 41.080 43.728 -2.648 RESID 92 (F): H 9.290 9.290 9.715 -0.425 RESID 93 (T): N 124.543 124.543 118.148 6.395 RESID 93 (T): HA 5.100 5.100 5.104 -0.004 RESID 93 (T): C 180.164 180.164 171.982 8.182 RESID 93 (T): CA 58.830 58.830 58.842 -0.012 RESID 93 (T): CB 73.610 73.610 71.112 2.498 RESID 93 (T): H 8.945 8.945 8.763 0.182 N HA C CA CB H RESID 3 (L): -0.396 0.034 0.087 -1.199 -0.142 -0.275 RESID 4 (D): 2.615 -0.258 -1.198 0.514 -0.056 0.086 RESID 5 (G): -1.797 ----- -2.367 -1.329 ----- -0.286 RESID 6 (I): -1.142 0.459 -2.498 -2.318 1.324 -0.155 RESID 7 (R): 7.130 0.239 -1.206 -3.445 0.407 0.245 RESID 8 (M): 13.201 -0.777 0.685 -2.008 0.916 0.855 RESID 9 (P): ----- 0.124 -1.090 -2.809 0.611 ----- RESID 10 (D): 4.869 -0.348 -0.180 -0.015 -0.870 0.395 RESID 11 (G): 2.431 ----- -0.311 0.050 ----- 0.039 RESID 12 (C): -2.537 0.164 -0.402 -2.738 -0.656 -0.866 RESID 13 (Y): 0.364 0.037 1.571 0.614 0.334 0.595 RESID 14 (A): -4.143 -0.087 -0.058 -0.127 -0.851 -0.068 RESID 15 (D): 0.825 -0.064 0.109 -0.422 -0.494 0.256 RESID 16 (G): -0.110 ----- 0.672 -0.436 ----- 0.102 RESID 17 (T): -3.052 0.832 0.310 -0.476 2.439 0.452 RESID 18 (W): -1.080 0.102 0.427 -1.906 0.571 0.920 RESID 19 (E): -1.204 0.003 0.273 0.896 -0.997 0.257 RESID 20 (L): 7.225 0.172 -0.178 -0.257 -1.499 0.232 RESID 21 (S): 4.352 -0.149 0.693 1.184 -0.569 0.374 RESID 22 (V): 3.524 -0.064 -0.816 0.347 -1.214 0.559 RESID 23 (H): 3.666 0.455 0.306 -0.190 -2.706 0.268 RESID 24 (V): 2.494 0.623 1.671 -6.953 -0.209 0.281 RESID 25 (T): 2.667 -0.591 1.947 4.677 -1.993 -0.398 RESID 27 (V): -3.987 0.333 ----- -8.310 -6.637 -0.409 RESID 28 (N): 1.690 -0.142 ----- -0.508 -0.823 -0.453 RESID 29 (R): -3.136 0.044 -0.832 0.083 2.667 -0.856 RESID 30 (D): 6.066 0.826 0.854 0.241 -0.217 0.352 RESID 31 (V): 4.642 -0.231 -0.201 0.912 -1.701 1.199 RESID 32 (T): 6.081 0.207 0.456 0.496 -0.944 0.226 RESID 33 (L): 1.777 0.000 -1.043 -1.133 1.242 0.661 RESID 34 (R): -1.669 -0.030 1.204 0.332 0.107 -0.370 RESID 35 (V): 0.920 -0.108 -0.754 -0.230 1.083 0.864 RESID 36 (T): -4.963 2.087 -0.122 -0.069 0.187 -1.754 RESID 37 (G): -1.925 ----- -1.008 -0.469 ----- 0.501 RESID 38 (E): -3.183 -0.011 -0.538 -0.068 1.437 0.246 RESID 39 (V): -0.884 -0.042 -0.482 1.539 -0.920 -0.382 RESID 40 (H): -2.906 0.606 1.152 -1.954 0.209 -0.102 RESID 41 (I): -0.478 -0.298 1.219 -3.139 -3.708 0.330 RESID 42 (G): 2.450 ----- 0.357 -0.962 ----- 0.956 RESID 43 (G): 0.751 ----- 0.218 1.462 ----- -1.252 RESID 44 (V): -1.487 -0.522 -1.332 -0.393 -0.919 -0.863 RESID 45 (M): -1.237 -0.956 -1.215 0.358 0.375 0.198 RESID 46 (L): -3.508 0.290 -0.003 0.662 1.102 -0.115 RESID 47 (K): -0.640 -0.089 -0.570 -1.248 0.311 -0.885 RESID 48 (L): -0.964 -0.701 -0.377 0.008 -0.566 0.473 RESID 49 (V): -3.126 -0.638 0.424 -0.311 -0.479 -1.242 RESID 50 (E): 1.057 -0.030 0.260 -0.401 -0.037 -1.103 RESID 51 (K): -1.332 0.118 -1.062 -1.660 -0.150 0.104 RESID 52 (L): 1.197 0.138 0.105 0.921 0.467 -0.524 RESID 55 (K): ----- ----- -0.438 ----- ----- ----- RESID 56 (K): -1.139 -0.349 -2.696 -1.695 0.711 -0.732 RESID 57 (D): -1.421 0.361 1.014 -1.799 -1.066 -0.211 RESID 58 (W): 7.303 -0.179 0.404 -5.491 0.802 0.810 RESID 59 (S): 3.036 -0.333 -0.846 1.932 -0.040 0.440 RESID 60 (D): 0.745 ----- -0.261 ----- 1.473 0.321 RESID 61 (H): 4.280 0.084 0.981 1.676 7.944 0.441 RESID 62 (A): 4.161 ----- 0.590 ----- -0.269 -0.206 RESID 63 (L): -1.417 0.808 -2.040 0.846 2.084 0.519 RESID 64 (W): -2.091 ----- -1.049 ----- 2.063 1.113 RESID 65 (W): 0.562 0.107 -1.605 -3.743 -1.738 -0.294 RESID 66 (E): 2.585 -0.357 1.004 0.436 0.558 -0.310 RESID 67 (K): -0.527 0.286 -1.281 0.501 0.473 1.198 RESID 68 (K): 6.295 -0.423 -1.144 -1.886 -1.737 0.216 RESID 69 (R): 4.030 -1.155 -0.890 -0.137 0.026 -0.203 RESID 70 (T): -2.090 0.181 -0.159 1.333 1.055 -1.344 RESID 71 (W): 8.492 -0.595 1.374 1.120 -0.797 0.479 RESID 72 (L): 2.332 -0.253 -0.952 -1.856 -2.541 0.820 RESID 73 (L): -4.587 -0.051 1.285 -1.009 -0.445 -0.987 RESID 74 (K): 1.655 0.072 -0.711 -1.941 -4.929 0.111 RESID 75 (T): 1.170 -0.586 -0.880 0.415 -0.711 -0.814 RESID 76 (H): -2.928 ----- 1.645 ----- 0.606 0.361 RESID 77 (W): 4.469 ----- 0.242 ----- 1.171 0.097 RESID 78 (T): -6.677 0.628 -0.454 -4.356 0.932 -0.732 RESID 79 (L): -1.290 -0.033 0.618 -0.461 -0.343 -0.652 RESID 80 (D): -1.591 0.045 0.419 0.198 -0.161 0.083 RESID 81 (K): 3.049 -0.202 0.365 0.098 -0.310 -0.038 RESID 82 (Y): -1.815 -0.137 0.540 1.573 1.556 -0.205 RESID 83 (G): 1.336 ----- 0.098 0.428 ----- 0.040 RESID 84 (I): 2.391 -0.859 -1.258 0.502 -1.716 -0.081 RESID 85 (Q): 1.348 0.165 -1.112 -0.917 0.176 -0.421 RESID 86 (A): -2.756 -0.547 -0.232 0.664 -0.329 -1.184 RESID 87 (D): -3.697 -0.106 0.990 0.176 -1.354 0.229 RESID 88 (A): 1.497 -0.204 0.625 1.933 0.563 0.907 RESID 89 (K): -5.270 0.149 0.297 -0.106 0.374 0.100 RESID 90 (L): -1.515 1.022 0.099 -1.767 2.010 0.106 RESID 91 (Q): 5.060 0.846 -0.427 -0.184 -0.382 1.167 RESID 92 (F): 5.283 0.364 0.477 -2.438 -2.648 -0.425 RESID 93 (T): 6.395 -0.004 8.182 -0.012 2.498 0.182 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 87 Average Difference: -0.792 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 88 Average Difference: -0.003 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.310 ppm Count: 87 Average Difference: 0.006 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.976 ppm Count: 83 Average Difference: 0.576 +/- 1.902 ppm DATA CS_STAT_INFO CB RMS: 1.760 ppm Count: 81 Average Difference: 0.106 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 87 Average Difference: -0.005 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.507 1.829 RESID 2 (A): HA 4.210 4.210 4.543 -0.333 RESID 2 (A): C 177.598 177.598 176.901 0.697 RESID 2 (A): CA 52.440 52.440 51.808 0.632 RESID 2 (A): CB 19.030 19.030 18.801 0.229 RESID 2 (A): H 8.018 8.018 8.225 -0.207 RESID 3 (L): N 121.125 121.125 121.523 -0.398 RESID 3 (L): HA 4.210 4.210 4.136 0.074 RESID 3 (L): C 177.094 177.094 177.249 -0.155 RESID 3 (L): CA 55.320 55.320 55.039 0.281 RESID 3 (L): CB 42.170 42.170 41.985 0.185 RESID 3 (L): H 8.057 8.057 8.077 -0.020 RESID 4 (D): N 119.766 119.766 117.153 2.613 RESID 4 (D): HA 4.475 4.475 4.377 0.098 RESID 4 (D): C 176.509 176.509 177.850 -1.341 RESID 4 (D): CA 54.550 54.550 55.094 -0.544 RESID 4 (D): CB 40.950 40.950 40.409 0.541 RESID 4 (D): H 8.145 8.145 8.254 -0.109 RESID 5 (G): N 108.440 108.440 106.779 1.661 RESID 5 (G): C 173.692 173.692 175.980 -2.288 RESID 5 (G): CA 45.310 45.310 46.850 -1.540 RESID 5 (G): H 8.110 8.110 8.905 -0.795 RESID 6 (I): N 119.766 119.766 120.519 -0.753 RESID 6 (I): HA 4.100 4.100 3.617 0.483 RESID 6 (I): C 175.525 175.525 177.706 -2.181 RESID 6 (I): CA 60.710 60.710 63.014 -2.304 RESID 6 (I): CB 38.430 38.430 37.111 1.319 RESID 6 (I): H 7.790 7.790 7.639 0.151 RESID 7 (R): N 125.657 125.657 120.006 5.651 RESID 7 (R): HA 4.210 4.210 4.152 0.058 RESID 7 (R): C 175.810 175.810 176.320 -0.510 RESID 7 (R): CA 55.640 55.640 58.142 -2.502 RESID 7 (R): CB 30.990 30.990 30.771 0.219 RESID 7 (R): H 8.410 8.410 7.867 0.543 RESID 8 (M): N 123.598 123.598 114.984 8.614 RESID 8 (M): HA 4.210 4.210 5.126 -0.916 RESID 8 (M): C 174.950 174.950 174.328 0.622 RESID 8 (M): CA 55.330 55.330 53.100 2.230 RESID 8 (M): CB 31.730 31.730 33.556 -1.826 RESID 8 (M): H 8.495 8.495 7.931 0.564 RESID 9 (P): HA 4.290 4.290 4.382 -0.092 RESID 9 (P): C 176.228 176.228 176.463 -0.235 RESID 9 (P): CA 63.370 63.370 64.730 -1.360 RESID 9 (P): CB 31.820 31.820 30.882 0.938 RESID 10 (D): N 117.952 117.952 116.346 1.606 RESID 10 (D): HA 4.420 4.420 4.553 -0.133 RESID 10 (D): C 176.714 176.714 176.455 0.259 RESID 10 (D): CA 54.130 54.130 54.021 0.109 RESID 10 (D): CB 40.430 40.430 40.948 -0.518 RESID 10 (D): H 8.076 8.076 7.840 0.236 RESID 11 (G): N 108.663 108.663 106.117 2.546 RESID 11 (G): C 173.819 173.819 174.840 -1.021 RESID 11 (G): CA 45.300 45.300 45.392 -0.092 RESID 11 (G): H 8.255 8.255 7.513 0.742 RESID 12 (C): N 118.179 118.179 119.116 -0.937 RESID 12 (C): HA 4.550 4.550 4.236 0.314 RESID 12 (C): C 174.073 174.073 174.122 -0.049 RESID 12 (C): CA 58.420 58.420 61.922 -3.502 RESID 12 (C): CB 28.400 28.400 27.681 0.719 RESID 12 (C): H 7.850 7.850 8.381 -0.531 RESID 13 (Y): N 120.897 120.897 117.613 3.284 RESID 13 (Y): HA 4.550 4.550 4.531 0.019 RESID 13 (Y): C 176.748 176.748 174.188 2.560 RESID 13 (Y): CA 58.470 58.470 57.313 1.157 RESID 13 (Y): CB 39.210 39.210 39.654 -0.444 RESID 13 (Y): H 8.550 8.550 7.661 0.889 RESID 14 (A): N 124.750 124.750 122.669 2.081 RESID 14 (A): HA 4.190 4.190 4.431 -0.241 RESID 14 (A): C 177.181 177.181 178.091 -0.910 RESID 14 (A): CA 53.530 53.530 52.456 1.075 RESID 14 (A): CB 18.630 18.630 19.811 -1.181 RESID 14 (A): H 8.615 8.615 8.284 0.331 RESID 15 (D): N 117.500 117.500 120.339 -2.839 RESID 15 (D): HA 4.480 4.480 4.548 -0.068 RESID 15 (D): C 176.708 176.708 177.708 -1.000 RESID 15 (D): CA 53.500 53.500 54.328 -0.828 RESID 15 (D): CB 40.730 40.730 40.834 -0.104 RESID 15 (D): H 7.960 7.960 8.468 -0.508 RESID 16 (G): N 108.891 108.891 107.567 1.324 RESID 16 (G): C 174.373 174.373 173.564 0.809 RESID 16 (G): CA 45.370 45.370 46.302 -0.932 RESID 16 (G): H 8.344 8.344 8.285 0.059 RESID 17 (T): N 110.929 110.929 107.831 3.098 RESID 17 (T): HA 4.640 4.640 4.454 0.186 RESID 17 (T): C 173.620 173.620 172.460 1.160 RESID 17 (T): CA 60.540 60.540 60.025 0.515 RESID 17 (T): CB 72.100 72.100 71.056 1.044 RESID 17 (T): H 7.850 7.850 7.168 0.682 RESID 18 (W): N 117.728 117.728 117.557 0.171 RESID 18 (W): HA 4.945 4.945 4.958 -0.013 RESID 18 (W): C 174.164 174.164 173.954 0.210 RESID 18 (W): CA 54.620 54.620 56.186 -1.566 RESID 18 (W): CB 30.650 30.650 30.127 0.523 RESID 18 (W): H 8.640 8.640 7.529 1.111 RESID 19 (E): N 117.728 117.728 118.237 -0.509 RESID 19 (E): HA 4.851 4.851 4.927 -0.076 RESID 19 (E): C 174.786 174.786 174.831 -0.045 RESID 19 (E): CA 55.710 55.710 54.826 0.884 RESID 19 (E): CB 31.500 31.500 32.471 -0.971 RESID 19 (E): H 8.744 8.744 8.492 0.252 RESID 20 (L): N 126.668 126.668 119.523 7.145 RESID 20 (L): HA 4.880 4.880 4.821 0.059 RESID 20 (L): C 175.123 175.123 175.458 -0.335 RESID 20 (L): CA 53.252 53.252 53.597 -0.345 RESID 20 (L): CB 45.280 45.280 46.721 -1.441 RESID 20 (L): H 8.980 8.980 8.837 0.143 RESID 21 (S): N 121.804 121.804 117.337 4.467 RESID 21 (S): HA 4.894 4.894 5.054 -0.160 RESID 21 (S): C 173.483 173.483 173.009 0.474 RESID 21 (S): CA 57.880 57.880 57.355 0.525 RESID 21 (S): CB 63.920 63.920 64.791 -0.871 RESID 21 (S): H 8.785 8.785 8.633 0.152 RESID 22 (V): N 125.881 125.881 122.931 2.950 RESID 22 (V): HA 4.370 4.370 4.523 -0.153 RESID 22 (V): C 173.953 173.953 175.097 -1.144 RESID 22 (V): CA 60.440 60.440 60.550 -0.110 RESID 22 (V): CB 34.350 34.350 36.116 -1.766 RESID 22 (V): H 8.865 8.865 8.304 0.561 RESID 23 (H): N 126.560 126.560 123.285 3.275 RESID 23 (H): HA 5.220 5.220 4.794 0.426 RESID 23 (H): C 174.596 174.596 174.235 0.361 RESID 23 (H): CA 55.250 55.250 55.370 -0.120 RESID 23 (H): CB 30.550 30.550 33.118 -2.568 RESID 23 (H): H 8.810 8.810 8.584 0.226 RESID 24 (V): N 130.587 130.587 126.959 3.628 RESID 24 (V): HA 5.230 5.230 4.543 0.687 RESID 24 (V): C 177.426 177.426 176.664 0.762 RESID 24 (V): CA 55.530 55.530 62.800 -7.270 RESID 24 (V): CB 31.040 31.040 31.253 -0.213 RESID 24 (V): H 9.043 9.043 8.534 0.509 RESID 25 (T): N 122.484 122.484 122.450 0.034 RESID 25 (T): HA 3.970 3.970 4.290 -0.320 RESID 25 (T): C 177.437 177.437 176.045 1.392 RESID 25 (T): CA 66.470 66.470 64.747 1.723 RESID 25 (T): CB 68.220 68.220 68.988 -0.768 RESID 25 (T): H 8.245 8.245 8.599 -0.354 RESID 27 (V): N 114.090 114.090 115.653 -1.563 RESID 27 (V): HA 4.500 4.500 4.129 0.371 RESID 27 (V): CA 54.220 54.220 62.519 -8.299 RESID 27 (V): CB 27.060 27.060 33.231 -6.171 RESID 27 (V): H 6.977 6.977 7.437 -0.460 RESID 28 (N): N 116.829 116.829 116.460 0.369 RESID 28 (N): HA 4.299 4.299 4.465 -0.166 RESID 28 (N): CA 53.650 53.650 54.105 -0.455 RESID 28 (N): CB 37.110 37.110 38.056 -0.946 RESID 28 (N): H 7.897 7.897 7.998 -0.101 RESID 29 (R): N 114.310 114.310 117.060 -2.750 RESID 29 (R): HA 4.700 4.700 4.661 0.039 RESID 29 (R): C 173.347 173.347 174.031 -0.684 RESID 29 (R): CA 54.900 54.900 54.504 0.397 RESID 29 (R): CB 34.700 34.700 32.516 2.184 RESID 29 (R): H 6.787 6.787 7.607 -0.820 RESID 30 (D): N 124.071 124.071 118.442 5.629 RESID 30 (D): HA 5.475 5.475 4.592 0.883 RESID 30 (D): C 175.354 175.354 174.540 0.814 RESID 30 (D): CA 53.660 53.660 53.395 0.265 RESID 30 (D): CB 42.260 42.260 42.880 -0.621 RESID 30 (D): H 8.760 8.760 8.405 0.355 RESID 31 (V): N 123.300 123.300 118.598 4.702 RESID 31 (V): HA 4.270 4.270 4.518 -0.248 RESID 31 (V): C 174.203 174.203 174.414 -0.211 RESID 31 (V): CA 60.700 60.700 60.233 0.467 RESID 31 (V): CB 34.620 34.620 36.390 -1.770 RESID 31 (V): H 9.187 9.187 7.999 1.188 RESID 32 (T): N 119.766 119.766 112.882 6.884 RESID 32 (T): HA 5.095 5.095 4.931 0.164 RESID 32 (T): C 173.547 173.547 173.226 0.321 RESID 32 (T): CA 60.550 60.550 59.766 0.784 RESID 32 (T): CB 70.170 70.170 71.398 -1.228 RESID 32 (T): H 8.360 8.360 8.127 0.233 RESID 33 (L): N 124.522 124.522 122.038 2.484 RESID 33 (L): HA 4.590 4.590 4.652 -0.062 RESID 33 (L): C 174.691 174.691 176.006 -1.315 RESID 33 (L): CA 52.580 52.580 53.534 -0.954 RESID 33 (L): CB 45.410 45.410 44.509 0.901 RESID 33 (L): H 8.750 8.750 8.248 0.502 RESID 34 (R): N 122.712 122.712 124.809 -2.097 RESID 34 (R): HA 4.680 4.680 4.758 -0.078 RESID 34 (R): C 175.700 175.700 174.625 1.075 RESID 34 (R): CA 55.420 55.420 55.065 0.355 RESID 34 (R): CB 29.500 29.500 29.510 -0.010 RESID 34 (R): H 8.345 8.345 8.839 -0.494 RESID 35 (V): N 117.728 117.728 116.798 0.930 RESID 35 (V): HA 4.465 4.465 4.642 -0.177 RESID 35 (V): C 173.184 173.184 173.701 -0.517 RESID 35 (V): CA 58.670 58.670 58.996 -0.326 RESID 35 (V): CB 36.050 36.050 34.993 1.057 RESID 35 (V): H 8.640 8.640 7.811 0.829 RESID 36 (T): N 104.359 104.359 108.518 -4.159 RESID 36 (T): HA 4.660 4.660 2.504 2.156 RESID 36 (T): C 174.862 174.862 175.134 -0.272 RESID 36 (T): CA 59.010 59.010 59.270 -0.260 RESID 36 (T): CB 71.570 71.570 71.488 0.082 RESID 36 (T): H 6.220 6.220 7.965 -1.745 RESID 37 (G): N 105.946 105.946 107.499 -1.553 RESID 37 (G): C 173.394 173.394 174.759 -1.365 RESID 37 (G): CA 46.830 46.830 46.931 -0.101 RESID 37 (G): H 9.160 9.160 8.671 0.489 RESID 38 (E): N 113.875 113.875 117.244 -3.369 RESID 38 (E): HA 4.290 4.290 4.399 -0.109 RESID 38 (E): C 176.167 176.167 176.639 -0.472 RESID 38 (E): CA 55.500 55.500 55.995 -0.495 RESID 38 (E): CB 30.950 30.950 30.024 0.926 RESID 38 (E): H 7.500 7.500 7.260 0.240 RESID 39 (V): N 121.577 121.577 122.640 -1.063 RESID 39 (V): HA 3.820 3.820 4.056 -0.236 RESID 39 (V): C 174.651 174.651 175.307 -0.656 RESID 39 (V): CA 63.920 63.920 62.504 1.416 RESID 39 (V): CB 31.590 31.590 32.916 -1.326 RESID 39 (V): H 7.260 7.260 7.733 -0.473 RESID 40 (H): N 123.391 123.391 125.933 -2.542 RESID 40 (H): HA 5.212 5.212 4.550 0.662 RESID 40 (H): C 177.440 177.440 176.718 0.722 RESID 40 (H): CA 54.660 54.660 56.022 -1.362 RESID 40 (H): CB 30.910 30.910 31.007 -0.097 RESID 40 (H): H 8.285 8.285 8.483 -0.198 RESID 41 (I): N 124.071 124.071 124.529 -0.458 RESID 41 (I): HA 3.530 3.530 3.826 -0.296 RESID 41 (I): C 178.941 178.941 177.699 1.242 RESID 41 (I): CA 62.330 62.330 65.446 -3.116 RESID 41 (I): CB 34.230 34.230 37.853 -3.623 RESID 41 (I): H 8.863 8.863 7.777 1.086 RESID 42 (G): N 106.853 106.853 104.369 2.484 RESID 42 (G): C 175.669 175.669 175.400 0.269 RESID 42 (G): CA 45.320 45.320 46.122 -0.802 RESID 42 (G): H 9.720 9.720 8.669 1.051 RESID 43 (G): N 109.571 109.571 109.045 0.526 RESID 43 (G): C 175.847 175.847 175.531 0.316 RESID 43 (G): CA 47.000 47.000 45.691 1.308 RESID 43 (G): H 6.950 6.950 8.235 -1.285 RESID 44 (V): N 123.163 123.163 124.740 -1.577 RESID 44 (V): HA 3.115 3.115 3.757 -0.642 RESID 44 (V): C 176.804 176.804 177.982 -1.178 RESID 44 (V): CA 66.660 66.660 66.720 -0.060 RESID 44 (V): CB 30.730 30.730 31.928 -1.198 RESID 44 (V): H 7.860 7.860 8.693 -0.833 RESID 45 (M): N 115.913 115.913 117.833 -1.920 RESID 45 (M): HA 3.410 3.410 4.404 -0.994 RESID 45 (M): C 176.881 176.881 178.195 -1.314 RESID 45 (M): CA 59.830 59.830 59.733 0.097 RESID 45 (M): CB 32.310 32.310 31.936 0.374 RESID 45 (M): H 7.940 7.940 7.834 0.106 RESID 46 (L): N 118.291 118.291 121.213 -2.922 RESID 46 (L): HA 3.940 3.940 4.044 -0.104 RESID 46 (L): C 179.178 179.178 179.155 0.023 RESID 46 (L): CA 58.500 58.500 57.845 0.655 RESID 46 (L): CB 41.930 41.930 41.109 0.821 RESID 46 (L): H 7.550 7.550 7.658 -0.108 RESID 47 (K): N 118.142 118.142 119.221 -1.079 RESID 47 (K): HA 3.870 3.870 4.209 -0.339 RESID 47 (K): C 178.616 178.616 179.278 -0.662 RESID 47 (K): CA 57.980 57.980 59.139 -1.159 RESID 47 (K): CB 32.320 32.320 32.122 0.198 RESID 47 (K): H 7.665 7.665 8.622 -0.957 RESID 48 (L): N 119.385 119.385 120.239 -0.854 RESID 48 (L): HA 3.570 3.570 4.328 -0.758 RESID 48 (L): C 177.405 177.405 177.879 -0.474 RESID 48 (L): CA 57.790 57.790 57.782 0.008 RESID 48 (L): CB 41.590 41.590 42.309 -0.720 RESID 48 (L): H 7.975 7.975 7.676 0.299 RESID 49 (V): N 116.141 116.141 118.801 -2.660 RESID 49 (V): HA 2.990 2.990 3.725 -0.735 RESID 49 (V): C 178.564 178.564 178.229 0.335 RESID 49 (V): CA 66.310 66.310 66.487 -0.177 RESID 49 (V): CB 31.300 31.300 31.452 -0.152 RESID 49 (V): H 7.615 7.615 8.993 -1.378 RESID 50 (E): N 118.631 118.631 117.737 0.894 RESID 50 (E): HA 3.965 3.965 4.197 -0.232 RESID 50 (E): C 178.030 178.030 178.102 -0.072 RESID 50 (E): CA 58.500 58.500 58.588 -0.088 RESID 50 (E): CB 29.610 29.610 29.698 -0.088 RESID 50 (E): H 7.575 7.575 8.770 -1.195 RESID 51 (K): N 117.053 117.053 118.490 -1.437 RESID 51 (K): HA 4.130 4.130 4.055 0.075 RESID 51 (K): C 176.956 176.956 178.694 -1.738 RESID 51 (K): CA 56.660 56.660 58.712 -2.052 RESID 51 (K): CB 32.660 32.660 32.798 -0.138 RESID 51 (K): H 7.490 7.490 7.524 -0.034 RESID 52 (L): N 119.460 119.460 117.874 1.586 RESID 52 (L): HA 4.122 4.122 4.134 -0.012 RESID 52 (L): C 176.645 176.645 177.412 -0.767 RESID 52 (L): CA 56.660 56.660 56.916 -0.256 RESID 52 (L): CB 42.700 42.700 41.714 0.986 RESID 52 (L): H 7.470 7.470 7.888 -0.418 RESID 55 (K): C 175.670 175.670 176.268 -0.598 RESID 56 (K): N 122.430 122.430 121.393 1.037 RESID 56 (K): HA 4.030 4.030 4.445 -0.415 RESID 56 (K): C 172.850 172.850 175.847 -2.997 RESID 56 (K): CA 54.530 54.530 56.038 -1.508 RESID 56 (K): CB 34.440 34.440 33.407 1.033 RESID 56 (K): H 7.245 7.245 8.044 -0.799 RESID 57 (D): N 118.867 118.867 120.357 -1.490 RESID 57 (D): HA 4.530 4.530 4.072 0.458 RESID 57 (D): C 176.710 176.710 175.386 1.324 RESID 57 (D): CA 52.500 52.500 53.656 -1.156 RESID 57 (D): CB 40.320 40.320 40.833 -0.513 RESID 57 (D): H 7.867 7.867 8.320 -0.453 RESID 58 (W): N 128.827 128.827 121.614 7.213 RESID 58 (W): HA 4.540 4.540 4.649 -0.109 RESID 58 (W): C 178.390 178.390 177.260 1.130 RESID 58 (W): CA 52.860 52.860 59.259 -6.399 RESID 58 (W): CB 29.420 29.420 28.678 0.742 RESID 58 (W): H 8.790 8.790 7.763 1.027 RESID 59 (S): N 117.724 117.724 114.897 2.827 RESID 59 (S): HA 4.143 4.143 4.447 -0.304 RESID 59 (S): C 174.471 174.471 175.097 -0.626 RESID 59 (S): CA 62.350 62.350 60.168 2.182 RESID 59 (S): CB 63.110 63.110 62.904 0.207 RESID 59 (S): H 8.637 8.637 8.087 0.550 RESID 60 (D): N 121.042 121.042 120.661 0.381 RESID 60 (D): C 176.206 176.206 176.774 -0.568 RESID 60 (D): CB 42.560 42.560 40.874 1.686 RESID 60 (D): H 8.895 8.895 8.551 0.344 RESID 61 (H): N 121.519 121.519 116.580 4.939 RESID 61 (H): HA 4.490 4.490 4.660 -0.170 RESID 61 (H): C 174.546 174.546 174.422 0.124 RESID 61 (H): CA 57.940 57.940 55.871 2.069 RESID 61 (H): CB 39.410 39.410 31.353 8.057 RESID 61 (H): H 7.958 7.958 7.360 0.598 RESID 62 (A): N 122.256 122.256 117.911 4.345 RESID 62 (A): C 175.294 175.294 174.622 0.672 RESID 62 (A): CB 22.470 22.470 22.693 -0.223 RESID 62 (A): H 8.575 8.575 8.764 -0.189 RESID 63 (L): N 118.904 118.904 120.304 -1.400 RESID 63 (L): HA 5.654 5.654 4.853 0.801 RESID 63 (L): C 174.445 174.445 176.476 -2.031 RESID 63 (L): CA 53.930 53.930 53.172 0.757 RESID 63 (L): CB 44.300 44.300 41.913 2.387 RESID 63 (L): H 9.150 9.150 8.763 0.387 RESID 64 (W): N 125.367 125.367 128.367 -3.000 RESID 64 (W): C 174.010 174.010 176.216 -2.206 RESID 64 (W): CB 32.210 32.210 29.823 2.388 RESID 64 (W): H 9.590 9.590 8.362 1.228 RESID 65 (W): N 129.982 129.982 126.244 3.738 RESID 65 (W): HA 4.980 4.980 4.871 0.109 RESID 65 (W): C 174.335 174.335 176.043 -1.708 RESID 65 (W): CA 51.440 51.440 53.160 -1.720 RESID 65 (W): CB 30.490 30.490 30.032 0.458 RESID 65 (W): H 8.277 8.277 7.934 0.343 RESID 66 (E): N 129.112 129.112 123.428 5.684 RESID 66 (E): HA 3.300 3.300 3.684 -0.384 RESID 66 (E): C 178.595 178.595 177.619 0.976 RESID 66 (E): CA 59.920 59.920 58.627 1.293 RESID 66 (E): CB 29.060 29.060 28.393 0.667 RESID 66 (E): H 8.969 8.969 8.011 0.958 RESID 67 (K): N 117.492 117.492 118.118 -0.626 RESID 67 (K): HA 3.702 3.702 3.640 0.062 RESID 67 (K): C 176.361 176.361 176.852 -0.491 RESID 67 (K): CA 58.660 58.660 58.077 0.583 RESID 67 (K): CB 32.020 32.020 31.343 0.677 RESID 67 (K): H 7.860 7.860 7.540 0.320 RESID 68 (K): N 121.233 121.233 114.079 7.154 RESID 68 (K): HA 3.935 3.935 4.158 -0.223 RESID 68 (K): C 174.183 174.183 175.210 -1.027 RESID 68 (K): CA 53.400 53.400 54.649 -1.249 RESID 68 (K): CB 32.200 32.200 33.546 -1.346 RESID 68 (K): H 7.500 7.500 6.424 1.076 RESID 69 (R): N 121.125 121.125 117.845 3.280 RESID 69 (R): HA 2.890 2.890 3.217 -0.327 RESID 69 (R): C 173.984 173.984 174.151 -0.167 RESID 69 (R): CA 56.316 56.316 56.258 0.058 RESID 69 (R): CB 27.090 27.090 26.325 0.765 RESID 69 (R): H 7.500 7.500 7.697 -0.197 RESID 70 (T): N 110.478 110.478 112.537 -2.059 RESID 70 (T): HA 4.650 4.650 4.252 0.398 RESID 70 (T): C 171.846 171.846 171.892 -0.046 RESID 70 (T): CA 61.630 61.630 59.611 2.019 RESID 70 (T): CB 72.210 72.210 70.781 1.429 RESID 70 (T): H 6.280 6.280 7.746 -1.466 RESID 71 (W): N 127.244 127.244 118.617 8.627 RESID 71 (W): HA 4.750 4.750 5.490 -0.740 RESID 71 (W): C 177.303 177.303 175.551 1.752 RESID 71 (W): CA 56.240 56.240 55.373 0.867 RESID 71 (W): CB 30.500 30.500 31.585 -1.085 RESID 71 (W): H 8.795 8.795 8.300 0.495 RESID 72 (L): N 125.202 125.202 122.955 2.247 RESID 72 (L): HA 4.500 4.500 4.614 -0.114 RESID 72 (L): C 175.667 175.667 176.693 -1.026 RESID 72 (L): CA 52.510 52.510 54.305 -1.795 RESID 72 (L): CB 38.240 38.240 41.338 -3.098 RESID 72 (L): H 9.175 9.175 8.406 0.769 RESID 73 (L): N 119.170 119.170 123.248 -4.078 RESID 73 (L): HA 4.380 4.380 4.527 -0.147 RESID 73 (L): C 178.139 178.139 176.914 1.225 RESID 73 (L): CA 54.700 54.700 55.019 -0.319 RESID 73 (L): CB 42.170 42.170 42.421 -0.251 RESID 73 (L): H 7.280 7.280 8.353 -1.073 RESID 74 (K): N 119.766 119.766 119.450 0.316 RESID 74 (K): HA 4.435 4.435 4.169 0.266 RESID 74 (K): C 176.601 176.601 176.084 0.517 RESID 74 (K): CA 54.660 54.660 56.505 -1.845 RESID 74 (K): CB 28.540 28.540 32.915 -4.375 RESID 74 (K): H 7.865 7.865 7.640 0.225 RESID 75 (T): N 115.636 115.636 114.835 0.801 RESID 75 (T): HA 3.800 3.800 4.370 -0.570 RESID 75 (T): C 174.806 174.806 176.176 -1.370 RESID 75 (T): CA 64.650 64.650 64.114 0.536 RESID 75 (T): CB 68.260 68.260 68.975 -0.715 RESID 75 (T): H 7.910 7.910 8.403 -0.493 RESID 76 (H): N 116.767 116.767 119.747 -2.980 RESID 76 (H): C 176.370 176.370 176.405 -0.035 RESID 76 (H): CB 30.210 30.210 29.335 0.875 RESID 76 (H): H 8.965 8.965 8.370 0.595 RESID 77 (W): N 123.905 123.905 120.862 3.043 RESID 77 (W): C 175.584 175.584 176.464 -0.880 RESID 77 (W): CB 30.390 30.390 26.615 3.775 RESID 77 (W): H 7.635 7.635 8.562 -0.927 RESID 78 (T): N 108.440 108.440 114.831 -6.391 RESID 78 (T): HA 4.900 4.900 4.228 0.672 RESID 78 (T): C 175.691 175.691 176.227 -0.536 RESID 78 (T): CA 59.500 59.500 63.063 -3.563 RESID 78 (T): CB 70.600 70.600 69.176 1.424 RESID 78 (T): H 7.030 7.030 8.721 -1.691 RESID 79 (L): N 119.766 119.766 121.854 -2.088 RESID 79 (L): HA 4.040 4.040 4.053 -0.013 RESID 79 (L): C 179.734 179.734 179.102 0.632 RESID 79 (L): CA 58.750 58.750 59.335 -0.585 RESID 79 (L): CB 40.450 40.450 40.814 -0.364 RESID 79 (L): H 8.045 8.045 8.803 -0.758 RESID 80 (D): N 118.407 118.407 118.502 -0.095 RESID 80 (D): HA 4.440 4.440 4.421 0.019 RESID 80 (D): C 179.152 179.152 178.893 0.259 RESID 80 (D): CA 57.320 57.320 57.219 0.101 RESID 80 (D): CB 40.320 40.320 40.693 -0.373 RESID 80 (D): H 8.935 8.935 8.700 0.235 RESID 81 (K): N 123.300 123.300 119.915 3.385 RESID 81 (K): HA 3.700 3.700 3.978 -0.278 RESID 81 (K): C 178.721 178.721 177.863 0.858 RESID 81 (K): CA 59.020 59.020 58.839 0.181 RESID 81 (K): CB 31.640 31.640 32.011 -0.371 RESID 81 (K): H 8.055 8.055 7.485 0.570 RESID 82 (Y): N 115.690 115.690 117.431 -1.741 RESID 82 (Y): HA 4.580 4.580 4.231 0.349 RESID 82 (Y): C 176.164 176.164 175.561 0.603 RESID 82 (Y): CA 61.750 61.750 59.386 2.364 RESID 82 (Y): CB 40.750 40.750 39.159 1.591 RESID 82 (Y): H 7.730 7.730 7.655 0.075 RESID 83 (G): N 108.212 108.212 106.926 1.286 RESID 83 (G): C 174.555 174.555 174.476 0.079 RESID 83 (G): CA 45.510 45.510 44.879 0.631 RESID 83 (G): H 8.030 8.030 8.042 -0.012 RESID 84 (I): N 122.960 122.960 120.745 2.215 RESID 84 (I): HA 3.370 3.370 4.173 -0.803 RESID 84 (I): C 173.611 173.611 175.049 -1.438 RESID 84 (I): CA 61.700 61.700 61.576 0.124 RESID 84 (I): CB 37.610 37.610 39.242 -1.632 RESID 84 (I): H 7.850 7.850 8.013 -0.163 RESID 85 (Q): N 125.429 125.429 124.856 0.573 RESID 85 (Q): HA 3.880 3.880 3.929 -0.049 RESID 85 (Q): C 174.756 174.756 175.243 -0.487 RESID 85 (Q): CA 53.720 53.720 54.710 -0.990 RESID 85 (Q): CB 31.150 31.150 30.782 0.368 RESID 85 (Q): H 7.700 7.700 8.136 -0.436 RESID 86 (A): N 118.217 118.217 120.854 -2.637 RESID 86 (A): HA 3.800 3.800 4.197 -0.397 RESID 86 (A): C 177.201 177.201 177.348 -0.147 RESID 86 (A): CA 54.080 54.080 53.370 0.710 RESID 86 (A): CB 18.410 18.410 18.625 -0.215 RESID 86 (A): H 6.886 6.886 8.018 -1.132 RESID 87 (D): N 113.647 113.647 117.445 -3.798 RESID 87 (D): HA 4.420 4.420 4.508 -0.088 RESID 87 (D): C 176.218 176.218 175.175 1.043 RESID 87 (D): CA 54.060 54.060 53.808 0.252 RESID 87 (D): CB 39.600 39.600 40.816 -1.216 RESID 87 (D): H 8.223 8.223 7.973 0.250 RESID 88 (A): N 124.145 124.145 122.709 1.436 RESID 88 (A): HA 4.306 4.306 4.410 -0.104 RESID 88 (A): C 176.630 176.630 176.570 0.060 RESID 88 (A): CA 53.320 53.320 51.623 1.697 RESID 88 (A): CB 20.020 20.020 19.587 0.433 RESID 88 (A): H 7.941 7.941 7.167 0.774 RESID 89 (K): N 120.897 120.897 126.128 -5.231 RESID 89 (K): HA 4.826 4.826 4.690 0.136 RESID 89 (K): C 176.161 176.161 176.151 0.010 RESID 89 (K): CA 54.736 54.736 55.223 -0.487 RESID 89 (K): CB 32.390 32.390 32.570 -0.180 RESID 89 (K): H 8.500 8.500 8.431 0.069 RESID 90 (L): N 122.960 122.960 125.196 -2.236 RESID 90 (L): HA 5.075 5.075 4.522 0.553 RESID 90 (L): C 176.394 176.394 175.742 0.652 RESID 90 (L): CA 53.060 53.060 54.610 -1.550 RESID 90 (L): CB 44.850 44.850 43.468 1.382 RESID 90 (L): H 8.566 8.566 8.754 -0.188 RESID 91 (Q): N 119.538 119.538 115.005 4.533 RESID 91 (Q): HA 5.710 5.710 4.868 0.842 RESID 91 (Q): C 174.144 174.144 174.639 -0.495 RESID 91 (Q): CA 54.360 54.360 54.500 -0.140 RESID 91 (Q): CB 32.290 32.290 32.814 -0.524 RESID 91 (Q): H 9.060 9.060 7.827 1.233 RESID 92 (F): N 125.674 125.674 120.096 5.578 RESID 92 (F): HA 5.700 5.700 5.341 0.359 RESID 92 (F): C 174.537 174.537 173.896 0.641 RESID 92 (F): CA 54.190 54.190 56.612 -2.422 RESID 92 (F): CB 41.080 41.080 43.742 -2.662 RESID 92 (F): H 9.290 9.290 9.709 -0.419 RESID 93 (T): N 124.543 124.543 117.863 6.680 RESID 93 (T): HA 5.100 5.100 4.849 0.251 RESID 93 (T): C 180.164 180.164 171.854 8.310 RESID 93 (T): CA 58.830 58.830 59.214 -0.384 RESID 93 (T): CB 73.610 73.610 71.200 2.410 RESID 93 (T): H 8.945 8.945 8.690 0.255 N HA C CA CB H RESID 3 (L): -0.398 0.074 -0.155 0.281 0.185 -0.020 RESID 4 (D): 2.613 0.098 -1.341 -0.544 0.541 -0.109 RESID 5 (G): 1.661 ----- -2.288 -1.540 ----- -0.795 RESID 6 (I): -0.753 0.483 -2.181 -2.304 1.319 0.151 RESID 7 (R): 5.651 0.058 -0.510 -2.502 0.219 0.543 RESID 8 (M): 8.614 -0.916 0.622 2.230 -1.826 0.564 RESID 9 (P): ----- -0.092 -0.235 -1.360 0.938 ----- RESID 10 (D): 1.606 -0.133 0.259 0.109 -0.518 0.236 RESID 11 (G): 2.546 ----- -1.021 -0.092 ----- 0.742 RESID 12 (C): -0.937 0.314 -0.049 -3.502 0.719 -0.531 RESID 13 (Y): 3.284 0.019 2.560 1.157 -0.444 0.889 RESID 14 (A): 2.081 -0.241 -0.910 1.075 -1.181 0.331 RESID 15 (D): -2.839 -0.068 -1.000 -0.828 -0.104 -0.508 RESID 16 (G): 1.324 ----- 0.809 -0.932 ----- 0.059 RESID 17 (T): 3.098 0.186 1.160 0.515 1.044 0.682 RESID 18 (W): 0.171 -0.013 0.210 -1.566 0.523 1.111 RESID 19 (E): -0.509 -0.076 -0.045 0.884 -0.971 0.252 RESID 20 (L): 7.145 0.059 -0.335 -0.345 -1.441 0.143 RESID 21 (S): 4.467 -0.160 0.474 0.525 -0.871 0.152 RESID 22 (V): 2.950 -0.153 -1.144 -0.110 -1.766 0.561 RESID 23 (H): 3.275 0.426 0.361 -0.120 -2.568 0.226 RESID 24 (V): 3.628 0.687 0.762 -7.270 -0.213 0.509 RESID 25 (T): 0.034 -0.320 1.392 1.723 -0.768 -0.354 RESID 27 (V): -1.563 0.371 ----- -8.299 -6.171 -0.460 RESID 28 (N): 0.369 -0.166 ----- -0.455 -0.946 -0.101 RESID 29 (R): -2.750 0.039 -0.684 0.397 2.184 -0.820 RESID 30 (D): 5.629 0.883 0.814 0.265 -0.621 0.355 RESID 31 (V): 4.702 -0.248 -0.211 0.467 -1.770 1.188 RESID 32 (T): 6.884 0.164 0.321 0.784 -1.228 0.233 RESID 33 (L): 2.484 -0.062 -1.315 -0.954 0.901 0.502 RESID 34 (R): -2.097 -0.078 1.075 0.355 -0.010 -0.494 RESID 35 (V): 0.930 -0.177 -0.517 -0.326 1.057 0.829 RESID 36 (T): -4.159 2.156 -0.272 -0.260 0.082 -1.745 RESID 37 (G): -1.553 ----- -1.365 -0.101 ----- 0.489 RESID 38 (E): -3.369 -0.109 -0.472 -0.495 0.926 0.240 RESID 39 (V): -1.063 -0.236 -0.656 1.416 -1.326 -0.473 RESID 40 (H): -2.542 0.662 0.722 -1.362 -0.097 -0.198 RESID 41 (I): -0.458 -0.296 1.242 -3.116 -3.623 1.086 RESID 42 (G): 2.484 ----- 0.269 -0.802 ----- 1.051 RESID 43 (G): 0.526 ----- 0.316 1.308 ----- -1.285 RESID 44 (V): -1.577 -0.642 -1.178 -0.060 -1.198 -0.833 RESID 45 (M): -1.920 -0.994 -1.314 0.097 0.374 0.106 RESID 46 (L): -2.922 -0.104 0.023 0.655 0.821 -0.108 RESID 47 (K): -1.079 -0.339 -0.662 -1.159 0.198 -0.957 RESID 48 (L): -0.854 -0.758 -0.474 0.008 -0.720 0.299 RESID 49 (V): -2.660 -0.735 0.335 -0.177 -0.152 -1.378 RESID 50 (E): 0.894 -0.232 -0.072 -0.088 -0.088 -1.195 RESID 51 (K): -1.437 0.075 -1.738 -2.052 -0.138 -0.034 RESID 52 (L): 1.586 -0.012 -0.767 -0.256 0.986 -0.418 RESID 55 (K): ----- ----- -0.598 ----- ----- ----- RESID 56 (K): 1.037 -0.415 -2.997 -1.508 1.033 -0.799 RESID 57 (D): -1.490 0.458 1.324 -1.156 -0.513 -0.453 RESID 58 (W): 7.213 -0.109 1.130 -6.399 0.742 1.027 RESID 59 (S): 2.827 -0.304 -0.626 2.182 0.207 0.550 RESID 60 (D): 0.381 ----- -0.568 ----- 1.686 0.344 RESID 61 (H): 4.939 -0.170 0.124 2.069 8.057 0.598 RESID 62 (A): 4.345 ----- 0.672 ----- -0.223 -0.189 RESID 63 (L): -1.400 0.801 -2.031 0.757 2.387 0.387 RESID 64 (W): -3.000 ----- -2.206 ----- 2.388 1.228 RESID 65 (W): 3.738 0.109 -1.708 -1.720 0.458 0.343 RESID 66 (E): 5.684 -0.384 0.976 1.293 0.667 0.958 RESID 67 (K): -0.626 0.062 -0.491 0.583 0.677 0.320 RESID 68 (K): 7.154 -0.223 -1.027 -1.249 -1.346 1.076 RESID 69 (R): 3.280 -0.327 -0.167 0.058 0.765 -0.197 RESID 70 (T): -2.059 0.398 -0.046 2.019 1.429 -1.466 RESID 71 (W): 8.627 -0.740 1.752 0.867 -1.085 0.495 RESID 72 (L): 2.247 -0.114 -1.026 -1.795 -3.098 0.769 RESID 73 (L): -4.078 -0.147 1.225 -0.319 -0.251 -1.073 RESID 74 (K): 0.316 0.266 0.517 -1.845 -4.375 0.225 RESID 75 (T): 0.801 -0.570 -1.370 0.536 -0.715 -0.493 RESID 76 (H): -2.980 ----- -0.035 ----- 0.875 0.595 RESID 77 (W): 3.043 ----- -0.880 ----- 3.775 -0.927 RESID 78 (T): -6.391 0.672 -0.536 -3.563 1.424 -1.691 RESID 79 (L): -2.088 -0.013 0.632 -0.585 -0.364 -0.758 RESID 80 (D): -0.095 0.019 0.259 0.101 -0.373 0.235 RESID 81 (K): 3.385 -0.278 0.858 0.181 -0.371 0.570 RESID 82 (Y): -1.741 0.349 0.603 2.364 1.591 0.075 RESID 83 (G): 1.286 ----- 0.079 0.631 ----- -0.012 RESID 84 (I): 2.215 -0.803 -1.438 0.124 -1.632 -0.163 RESID 85 (Q): 0.573 -0.049 -0.487 -0.990 0.368 -0.436 RESID 86 (A): -2.637 -0.397 -0.147 0.710 -0.215 -1.132 RESID 87 (D): -3.798 -0.088 1.043 0.252 -1.216 0.250 RESID 88 (A): 1.436 -0.104 0.060 1.697 0.433 0.774 RESID 89 (K): -5.231 0.136 0.010 -0.487 -0.180 0.069 RESID 90 (L): -2.236 0.553 0.652 -1.550 1.382 -0.188 RESID 91 (Q): 4.533 0.842 -0.495 -0.140 -0.524 1.233 RESID 92 (F): 5.578 0.359 0.641 -2.422 -2.662 -0.419 RESID 93 (T): 6.680 0.251 8.310 -0.384 2.410 0.255 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 87 Average Difference: -0.994 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 88 Average Difference: 0.000 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 87 Average Difference: 0.075 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 83 Average Difference: 0.455 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 81 Average Difference: 0.048 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 87 Average Difference: -0.029 +/- 0.702 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.131 2.205 RESID 2 (A): HA 4.210 4.210 4.178 0.032 RESID 2 (A): C 177.598 177.598 177.103 0.495 RESID 2 (A): CA 52.440 52.440 52.202 0.238 RESID 2 (A): CB 19.030 19.030 17.526 1.504 RESID 2 (A): H 8.018 8.018 8.343 -0.325 RESID 3 (L): N 121.125 121.125 118.338 2.787 RESID 3 (L): HA 4.210 4.210 3.783 0.427 RESID 3 (L): C 177.094 177.094 176.952 0.142 RESID 3 (L): CA 55.320 55.320 57.126 -1.806 RESID 3 (L): CB 42.170 42.170 41.678 0.492 RESID 3 (L): H 8.057 8.057 8.236 -0.179 RESID 4 (D): N 119.766 119.766 115.544 4.222 RESID 4 (D): HA 4.475 4.475 4.622 -0.147 RESID 4 (D): C 176.509 176.509 175.293 1.216 RESID 4 (D): CA 54.550 54.550 54.020 0.530 RESID 4 (D): CB 40.950 40.950 41.191 -0.241 RESID 4 (D): H 8.145 8.145 8.022 0.123 RESID 5 (G): N 108.440 108.440 107.896 0.544 RESID 5 (G): C 173.692 173.692 175.162 -1.470 RESID 5 (G): CA 45.310 45.310 45.128 0.182 RESID 5 (G): H 8.110 8.110 8.004 0.106 RESID 6 (I): N 119.766 119.766 120.538 -0.772 RESID 6 (I): HA 4.100 4.100 3.659 0.441 RESID 6 (I): C 175.525 175.525 177.030 -1.505 RESID 6 (I): CA 60.710 60.710 63.792 -3.082 RESID 6 (I): CB 38.430 38.430 38.093 0.337 RESID 6 (I): H 7.790 7.790 7.997 -0.207 RESID 7 (R): N 125.657 125.657 119.859 5.798 RESID 7 (R): HA 4.210 4.210 4.186 0.024 RESID 7 (R): C 175.810 175.810 176.259 -0.449 RESID 7 (R): CA 55.640 55.640 57.576 -1.936 RESID 7 (R): CB 30.990 30.990 30.432 0.558 RESID 7 (R): H 8.410 8.410 8.068 0.342 RESID 8 (M): N 123.598 123.598 114.369 9.229 RESID 8 (M): HA 4.210 4.210 5.032 -0.822 RESID 8 (M): C 174.950 174.950 174.182 0.768 RESID 8 (M): CA 55.330 55.330 52.821 2.509 RESID 8 (M): CB 31.730 31.730 32.562 -0.833 RESID 8 (M): H 8.495 8.495 7.820 0.675 RESID 9 (P): HA 4.290 4.290 4.326 -0.036 RESID 9 (P): C 176.228 176.228 176.226 0.002 RESID 9 (P): CA 63.370 63.370 65.402 -2.032 RESID 9 (P): CB 31.820 31.820 30.958 0.862 RESID 10 (D): N 117.952 117.952 116.180 1.772 RESID 10 (D): HA 4.420 4.420 4.664 -0.244 RESID 10 (D): C 176.714 176.714 176.807 -0.093 RESID 10 (D): CA 54.130 54.130 53.492 0.638 RESID 10 (D): CB 40.430 40.430 41.078 -0.647 RESID 10 (D): H 8.076 8.076 8.201 -0.125 RESID 11 (G): N 108.663 108.663 106.104 2.559 RESID 11 (G): C 173.819 173.819 174.152 -0.333 RESID 11 (G): CA 45.300 45.300 45.700 -0.400 RESID 11 (G): H 8.255 8.255 7.816 0.439 RESID 12 (C): N 118.179 118.179 120.406 -2.227 RESID 12 (C): HA 4.550 4.550 4.071 0.479 RESID 12 (C): C 174.073 174.073 175.854 -1.781 RESID 12 (C): CA 58.420 58.420 61.797 -3.377 RESID 12 (C): CB 28.400 28.400 28.448 -0.048 RESID 12 (C): H 7.850 7.850 8.279 -0.429 RESID 13 (Y): N 120.897 120.897 118.872 2.025 RESID 13 (Y): HA 4.550 4.550 4.326 0.224 RESID 13 (Y): C 176.748 176.748 176.325 0.423 RESID 13 (Y): CA 58.470 58.470 59.410 -0.939 RESID 13 (Y): CB 39.210 39.210 36.957 2.253 RESID 13 (Y): H 8.550 8.550 8.301 0.249 RESID 14 (A): N 124.750 124.750 119.576 5.174 RESID 14 (A): HA 4.190 4.190 4.372 -0.182 RESID 14 (A): C 177.181 177.181 176.572 0.609 RESID 14 (A): CA 53.530 53.530 52.385 1.145 RESID 14 (A): CB 18.630 18.630 19.480 -0.850 RESID 14 (A): H 8.615 8.615 7.849 0.766 RESID 15 (D): N 117.500 117.500 115.432 2.068 RESID 15 (D): HA 4.480 4.480 4.680 -0.200 RESID 15 (D): C 176.708 176.708 175.741 0.967 RESID 15 (D): CA 53.500 53.500 53.789 -0.289 RESID 15 (D): CB 40.730 40.730 41.941 -1.211 RESID 15 (D): H 7.960 7.960 7.669 0.291 RESID 16 (G): N 108.891 108.891 107.598 1.293 RESID 16 (G): C 174.373 174.373 174.109 0.264 RESID 16 (G): CA 45.370 45.370 46.448 -1.078 RESID 16 (G): H 8.344 8.344 8.570 -0.226 RESID 17 (T): N 110.929 110.929 110.398 0.531 RESID 17 (T): HA 4.640 4.640 4.550 0.090 RESID 17 (T): C 173.620 173.620 174.094 -0.474 RESID 17 (T): CA 60.540 60.540 60.282 0.258 RESID 17 (T): CB 72.100 72.100 70.540 1.560 RESID 17 (T): H 7.850 7.850 7.396 0.454 RESID 18 (W): N 117.728 117.728 118.196 -0.468 RESID 18 (W): HA 4.945 4.945 4.963 -0.018 RESID 18 (W): C 174.164 174.164 174.148 0.016 RESID 18 (W): CA 54.620 54.620 56.194 -1.574 RESID 18 (W): CB 30.650 30.650 30.200 0.450 RESID 18 (W): H 8.640 8.640 7.414 1.226 RESID 19 (E): N 117.728 117.728 119.152 -1.424 RESID 19 (E): HA 4.851 4.851 4.859 -0.008 RESID 19 (E): C 174.786 174.786 174.305 0.481 RESID 19 (E): CA 55.710 55.710 54.671 1.039 RESID 19 (E): CB 31.500 31.500 32.491 -0.991 RESID 19 (E): H 8.744 8.744 8.436 0.308 RESID 20 (L): N 126.668 126.668 118.561 8.107 RESID 20 (L): HA 4.880 4.880 4.664 0.216 RESID 20 (L): C 175.123 175.123 175.146 -0.023 RESID 20 (L): CA 53.252 53.252 53.984 -0.732 RESID 20 (L): CB 45.280 45.280 46.150 -0.870 RESID 20 (L): H 8.980 8.980 8.745 0.235 RESID 21 (S): N 121.804 121.804 115.860 5.944 RESID 21 (S): HA 4.894 4.894 4.799 0.095 RESID 21 (S): C 173.483 173.483 172.909 0.574 RESID 21 (S): CA 57.880 57.880 57.316 0.564 RESID 21 (S): CB 63.920 63.920 64.709 -0.789 RESID 21 (S): H 8.785 8.785 8.455 0.330 RESID 22 (V): N 125.881 125.881 123.059 2.822 RESID 22 (V): HA 4.370 4.370 4.486 -0.116 RESID 22 (V): C 173.953 173.953 175.003 -1.050 RESID 22 (V): CA 60.440 60.440 60.465 -0.025 RESID 22 (V): CB 34.350 34.350 36.679 -2.329 RESID 22 (V): H 8.865 8.865 8.391 0.474 RESID 23 (H): N 126.560 126.560 123.440 3.120 RESID 23 (H): HA 5.220 5.220 4.806 0.414 RESID 23 (H): C 174.596 174.596 174.413 0.183 RESID 23 (H): CA 55.250 55.250 55.342 -0.092 RESID 23 (H): CB 30.550 30.550 32.922 -2.372 RESID 23 (H): H 8.810 8.810 8.482 0.328 RESID 24 (V): N 130.587 130.587 128.168 2.419 RESID 24 (V): HA 5.230 5.230 4.446 0.784 RESID 24 (V): C 177.426 177.426 175.453 1.973 RESID 24 (V): CA 55.530 55.530 62.703 -7.173 RESID 24 (V): CB 31.040 31.040 30.982 0.058 RESID 24 (V): H 9.043 9.043 8.733 0.310 RESID 25 (T): N 122.484 122.484 119.684 2.800 RESID 25 (T): HA 3.970 3.970 4.358 -0.388 RESID 25 (T): C 177.437 177.437 175.257 2.180 RESID 25 (T): CA 66.470 66.470 62.504 3.966 RESID 25 (T): CB 68.220 68.220 70.397 -2.177 RESID 25 (T): H 8.245 8.245 8.822 -0.577 RESID 27 (V): N 114.090 114.090 116.691 -2.601 RESID 27 (V): HA 4.500 4.500 4.076 0.424 RESID 27 (V): CA 54.220 54.220 62.468 -8.248 RESID 27 (V): CB 27.060 27.060 34.103 -7.043 RESID 27 (V): H 6.977 6.977 7.293 -0.316 RESID 28 (N): N 116.829 116.829 116.553 0.276 RESID 28 (N): HA 4.299 4.299 4.535 -0.236 RESID 28 (N): CA 53.650 53.650 54.476 -0.826 RESID 28 (N): CB 37.110 37.110 37.622 -0.512 RESID 28 (N): H 7.897 7.897 8.326 -0.429 RESID 29 (R): N 114.310 114.310 117.987 -3.677 RESID 29 (R): HA 4.700 4.700 4.627 0.073 RESID 29 (R): C 173.347 173.347 174.331 -0.984 RESID 29 (R): CA 54.900 54.900 54.949 -0.049 RESID 29 (R): CB 34.700 34.700 31.911 2.789 RESID 29 (R): H 6.787 6.787 7.624 -0.837 RESID 30 (D): N 124.071 124.071 117.795 6.276 RESID 30 (D): HA 5.475 5.475 4.714 0.761 RESID 30 (D): C 175.354 175.354 174.675 0.679 RESID 30 (D): CA 53.660 53.660 53.466 0.194 RESID 30 (D): CB 42.260 42.260 42.292 -0.033 RESID 30 (D): H 8.760 8.760 8.444 0.316 RESID 31 (V): N 123.300 123.300 118.670 4.630 RESID 31 (V): HA 4.270 4.270 4.455 -0.185 RESID 31 (V): C 174.203 174.203 174.251 -0.048 RESID 31 (V): CA 60.700 60.700 59.987 0.713 RESID 31 (V): CB 34.620 34.620 35.859 -1.239 RESID 31 (V): H 9.187 9.187 8.073 1.114 RESID 32 (T): N 119.766 119.766 113.678 6.088 RESID 32 (T): HA 5.095 5.095 4.808 0.287 RESID 32 (T): C 173.547 173.547 173.349 0.198 RESID 32 (T): CA 60.550 60.550 60.014 0.536 RESID 32 (T): CB 70.170 70.170 71.098 -0.928 RESID 32 (T): H 8.360 8.360 8.241 0.119 RESID 33 (L): N 124.522 124.522 122.194 2.328 RESID 33 (L): HA 4.590 4.590 4.661 -0.071 RESID 33 (L): C 174.691 174.691 176.083 -1.392 RESID 33 (L): CA 52.580 52.580 53.778 -1.198 RESID 33 (L): CB 45.410 45.410 44.610 0.800 RESID 33 (L): H 8.750 8.750 8.204 0.546 RESID 34 (R): N 122.712 122.712 122.719 -0.007 RESID 34 (R): HA 4.680 4.680 4.710 -0.030 RESID 34 (R): C 175.700 175.700 174.324 1.376 RESID 34 (R): CA 55.420 55.420 54.952 0.468 RESID 34 (R): CB 29.500 29.500 30.071 -0.571 RESID 34 (R): H 8.345 8.345 8.658 -0.313 RESID 35 (V): N 117.728 117.728 120.061 -2.333 RESID 35 (V): HA 4.465 4.465 4.393 0.072 RESID 35 (V): C 173.184 173.184 173.571 -0.387 RESID 35 (V): CA 58.670 58.670 59.300 -0.630 RESID 35 (V): CB 36.050 36.050 34.985 1.065 RESID 35 (V): H 8.640 8.640 8.074 0.566 RESID 36 (T): N 104.359 104.359 109.135 -4.776 RESID 36 (T): HA 4.660 4.660 2.269 2.391 RESID 36 (T): C 174.862 174.862 175.002 -0.140 RESID 36 (T): CA 59.010 59.010 59.668 -0.658 RESID 36 (T): CB 71.570 71.570 70.868 0.702 RESID 36 (T): H 6.220 6.220 7.767 -1.547 RESID 37 (G): N 105.946 105.946 107.771 -1.825 RESID 37 (G): C 173.394 173.394 174.396 -1.002 RESID 37 (G): CA 46.830 46.830 46.584 0.246 RESID 37 (G): H 9.160 9.160 8.782 0.378 RESID 38 (E): N 113.875 113.875 117.832 -3.957 RESID 38 (E): HA 4.290 4.290 4.322 -0.032 RESID 38 (E): C 176.167 176.167 176.254 -0.087 RESID 38 (E): CA 55.500 55.500 56.198 -0.698 RESID 38 (E): CB 30.950 30.950 29.776 1.174 RESID 38 (E): H 7.500 7.500 7.327 0.173 RESID 39 (V): N 121.577 121.577 121.902 -0.325 RESID 39 (V): HA 3.820 3.820 3.876 -0.056 RESID 39 (V): C 174.651 174.651 174.942 -0.291 RESID 39 (V): CA 63.920 63.920 62.344 1.576 RESID 39 (V): CB 31.590 31.590 32.490 -0.900 RESID 39 (V): H 7.260 7.260 7.445 -0.185 RESID 40 (H): N 123.391 123.391 126.422 -3.031 RESID 40 (H): HA 5.212 5.212 4.548 0.664 RESID 40 (H): C 177.440 177.440 176.347 1.093 RESID 40 (H): CA 54.660 54.660 55.584 -0.923 RESID 40 (H): CB 30.910 30.910 30.428 0.482 RESID 40 (H): H 8.285 8.285 8.452 -0.167 RESID 41 (I): N 124.071 124.071 123.949 0.122 RESID 41 (I): HA 3.530 3.530 3.785 -0.255 RESID 41 (I): C 178.941 178.941 178.100 0.841 RESID 41 (I): CA 62.330 62.330 65.597 -3.267 RESID 41 (I): CB 34.230 34.230 37.861 -3.631 RESID 41 (I): H 8.863 8.863 8.524 0.339 RESID 42 (G): N 106.853 106.853 104.978 1.875 RESID 42 (G): C 175.669 175.669 175.314 0.355 RESID 42 (G): CA 45.320 45.320 46.321 -1.001 RESID 42 (G): H 9.720 9.720 8.650 1.070 RESID 43 (G): N 109.571 109.571 108.411 1.160 RESID 43 (G): C 175.847 175.847 175.588 0.259 RESID 43 (G): CA 47.000 47.000 45.497 1.503 RESID 43 (G): H 6.950 6.950 8.230 -1.280 RESID 44 (V): N 123.163 123.163 124.722 -1.559 RESID 44 (V): HA 3.115 3.115 3.679 -0.565 RESID 44 (V): C 176.804 176.804 177.882 -1.078 RESID 44 (V): CA 66.660 66.660 66.876 -0.216 RESID 44 (V): CB 30.730 30.730 31.794 -1.064 RESID 44 (V): H 7.860 7.860 8.604 -0.744 RESID 45 (M): N 115.913 115.913 117.640 -1.727 RESID 45 (M): HA 3.410 3.410 4.144 -0.734 RESID 45 (M): C 176.881 176.881 177.887 -1.006 RESID 45 (M): CA 59.830 59.830 59.159 0.671 RESID 45 (M): CB 32.310 32.310 31.435 0.875 RESID 45 (M): H 7.940 7.940 7.855 0.085 RESID 46 (L): N 118.291 118.291 121.865 -3.574 RESID 46 (L): HA 3.940 3.940 3.978 -0.038 RESID 46 (L): C 179.178 179.178 179.078 0.100 RESID 46 (L): CA 58.500 58.500 57.879 0.621 RESID 46 (L): CB 41.930 41.930 41.158 0.772 RESID 46 (L): H 7.550 7.550 7.635 -0.085 RESID 47 (K): N 118.142 118.142 119.062 -0.920 RESID 47 (K): HA 3.870 3.870 4.204 -0.334 RESID 47 (K): C 178.616 178.616 179.131 -0.515 RESID 47 (K): CA 57.980 57.980 59.162 -1.182 RESID 47 (K): CB 32.320 32.320 32.019 0.301 RESID 47 (K): H 7.665 7.665 8.623 -0.958 RESID 48 (L): N 119.385 119.385 120.075 -0.690 RESID 48 (L): HA 3.570 3.570 4.302 -0.732 RESID 48 (L): C 177.405 177.405 177.985 -0.580 RESID 48 (L): CA 57.790 57.790 57.836 -0.046 RESID 48 (L): CB 41.590 41.590 41.874 -0.284 RESID 48 (L): H 7.975 7.975 7.451 0.524 RESID 49 (V): N 116.141 116.141 119.944 -3.803 RESID 49 (V): HA 2.990 2.990 3.766 -0.776 RESID 49 (V): C 178.564 178.564 178.024 0.540 RESID 49 (V): CA 66.310 66.310 67.109 -0.799 RESID 49 (V): CB 31.300 31.300 31.762 -0.462 RESID 49 (V): H 7.615 7.615 9.040 -1.425 RESID 50 (E): N 118.631 118.631 118.545 0.086 RESID 50 (E): HA 3.965 3.965 4.103 -0.138 RESID 50 (E): C 178.030 178.030 178.195 -0.165 RESID 50 (E): CA 58.500 58.500 58.408 0.092 RESID 50 (E): CB 29.610 29.610 29.532 0.078 RESID 50 (E): H 7.575 7.575 8.686 -1.111 RESID 51 (K): N 117.053 117.053 117.035 0.018 RESID 51 (K): HA 4.130 4.130 4.147 -0.017 RESID 51 (K): C 176.956 176.956 176.969 -0.013 RESID 51 (K): CA 56.660 56.660 57.623 -0.963 RESID 51 (K): CB 32.660 32.660 33.181 -0.521 RESID 51 (K): H 7.490 7.490 7.527 -0.037 RESID 52 (L): N 119.460 119.460 117.886 1.574 RESID 52 (L): HA 4.122 4.122 4.057 0.065 RESID 52 (L): C 176.645 176.645 175.696 0.949 RESID 52 (L): CA 56.660 56.660 55.946 0.714 RESID 52 (L): CB 42.700 42.700 41.598 1.102 RESID 52 (L): H 7.470 7.470 8.464 -0.994 RESID 55 (K): C 175.670 175.670 174.934 0.736 RESID 56 (K): N 122.430 122.430 124.594 -2.164 RESID 56 (K): HA 4.030 4.030 4.687 -0.657 RESID 56 (K): C 172.850 172.850 175.184 -2.334 RESID 56 (K): CA 54.530 54.530 55.432 -0.902 RESID 56 (K): CB 34.440 34.440 36.019 -1.579 RESID 56 (K): H 7.245 7.245 8.154 -0.909 RESID 57 (D): N 118.867 118.867 122.246 -3.379 RESID 57 (D): HA 4.530 4.530 4.283 0.247 RESID 57 (D): C 176.710 176.710 176.519 0.191 RESID 57 (D): CA 52.500 52.500 53.880 -1.380 RESID 57 (D): CB 40.320 40.320 40.783 -0.463 RESID 57 (D): H 7.867 7.867 8.916 -1.049 RESID 58 (W): N 128.827 128.827 121.967 6.860 RESID 58 (W): HA 4.540 4.540 4.692 -0.152 RESID 58 (W): C 178.390 178.390 177.831 0.559 RESID 58 (W): CA 52.860 52.860 58.630 -5.770 RESID 58 (W): CB 29.420 29.420 28.068 1.352 RESID 58 (W): H 8.790 8.790 7.601 1.189 RESID 59 (S): N 117.724 117.724 114.377 3.347 RESID 59 (S): HA 4.143 4.143 4.535 -0.392 RESID 59 (S): C 174.471 174.471 175.289 -0.818 RESID 59 (S): CA 62.350 62.350 59.602 2.748 RESID 59 (S): CB 63.110 63.110 63.089 0.021 RESID 59 (S): H 8.637 8.637 8.127 0.510 RESID 60 (D): N 121.042 121.042 119.117 1.925 RESID 60 (D): C 176.206 176.206 176.527 -0.321 RESID 60 (D): CB 42.560 42.560 40.699 1.861 RESID 60 (D): H 8.895 8.895 8.257 0.638 RESID 61 (H): N 121.519 121.519 116.894 4.625 RESID 61 (H): HA 4.490 4.490 4.618 -0.128 RESID 61 (H): C 174.546 174.546 174.450 0.096 RESID 61 (H): CA 57.940 57.940 55.780 2.160 RESID 61 (H): CB 39.410 39.410 31.643 7.767 RESID 61 (H): H 7.958 7.958 7.444 0.514 RESID 62 (A): N 122.256 122.256 119.244 3.012 RESID 62 (A): C 175.294 175.294 175.214 0.080 RESID 62 (A): CB 22.470 22.470 22.883 -0.413 RESID 62 (A): H 8.575 8.575 9.514 -0.939 RESID 63 (L): N 118.904 118.904 120.656 -1.752 RESID 63 (L): HA 5.654 5.654 5.042 0.612 RESID 63 (L): C 174.445 174.445 176.722 -2.277 RESID 63 (L): CA 53.930 53.930 53.333 0.597 RESID 63 (L): CB 44.300 44.300 41.580 2.720 RESID 63 (L): H 9.150 9.150 8.958 0.192 RESID 64 (W): N 125.367 125.367 127.212 -1.845 RESID 64 (W): C 174.010 174.010 174.966 -0.956 RESID 64 (W): CB 32.210 32.210 30.466 1.744 RESID 64 (W): H 9.590 9.590 8.551 1.039 RESID 65 (W): N 129.982 129.982 129.087 0.895 RESID 65 (W): HA 4.980 4.980 4.556 0.424 RESID 65 (W): C 174.335 174.335 176.343 -2.008 RESID 65 (W): CA 51.440 51.440 54.157 -2.716 RESID 65 (W): CB 30.490 30.490 29.654 0.836 RESID 65 (W): H 8.277 8.277 8.232 0.045 RESID 66 (E): N 129.112 129.112 126.887 2.225 RESID 66 (E): HA 3.300 3.300 3.845 -0.545 RESID 66 (E): C 178.595 178.595 176.722 1.873 RESID 66 (E): CA 59.920 59.920 58.830 1.090 RESID 66 (E): CB 29.060 29.060 29.229 -0.169 RESID 66 (E): H 8.969 8.969 8.548 0.421 RESID 67 (K): N 117.492 117.492 118.811 -1.319 RESID 67 (K): HA 3.702 3.702 3.844 -0.142 RESID 67 (K): C 176.361 176.361 176.523 -0.162 RESID 67 (K): CA 58.660 58.660 58.193 0.467 RESID 67 (K): CB 32.020 32.020 31.917 0.103 RESID 67 (K): H 7.860 7.860 8.147 -0.287 RESID 68 (K): N 121.233 121.233 115.710 5.523 RESID 68 (K): HA 3.935 3.935 3.840 0.095 RESID 68 (K): C 174.183 174.183 175.826 -1.643 RESID 68 (K): CA 53.400 53.400 54.617 -1.217 RESID 68 (K): CB 32.200 32.200 31.839 0.361 RESID 68 (K): H 7.500 7.500 6.909 0.591 RESID 69 (R): N 121.125 121.125 117.066 4.059 RESID 69 (R): HA 2.890 2.890 3.139 -0.249 RESID 69 (R): C 173.984 173.984 174.427 -0.443 RESID 69 (R): CA 56.316 56.316 55.900 0.416 RESID 69 (R): CB 27.090 27.090 26.191 0.899 RESID 69 (R): H 7.500 7.500 7.584 -0.084 RESID 70 (T): N 110.478 110.478 112.047 -1.569 RESID 70 (T): HA 4.650 4.650 4.289 0.361 RESID 70 (T): C 171.846 171.846 172.727 -0.881 RESID 70 (T): CA 61.630 61.630 59.763 1.867 RESID 70 (T): CB 72.210 72.210 70.777 1.433 RESID 70 (T): H 6.280 6.280 6.990 -0.710 RESID 71 (W): N 127.244 127.244 124.286 2.958 RESID 71 (W): HA 4.750 4.750 5.469 -0.719 RESID 71 (W): C 177.303 177.303 176.348 0.955 RESID 71 (W): CA 56.240 56.240 55.993 0.247 RESID 71 (W): CB 30.500 30.500 30.446 0.054 RESID 71 (W): H 8.795 8.795 8.339 0.456 RESID 72 (L): N 125.202 125.202 123.015 2.187 RESID 72 (L): HA 4.500 4.500 4.767 -0.267 RESID 72 (L): C 175.667 175.667 176.502 -0.835 RESID 72 (L): CA 52.510 52.510 54.303 -1.793 RESID 72 (L): CB 38.240 38.240 41.877 -3.637 RESID 72 (L): H 9.175 9.175 8.286 0.890 RESID 73 (L): N 119.170 119.170 124.035 -4.865 RESID 73 (L): HA 4.380 4.380 4.593 -0.213 RESID 73 (L): C 178.139 178.139 176.711 1.428 RESID 73 (L): CA 54.700 54.700 54.931 -0.231 RESID 73 (L): CB 42.170 42.170 42.458 -0.288 RESID 73 (L): H 7.280 7.280 8.659 -1.379 RESID 74 (K): N 119.766 119.766 118.717 1.049 RESID 74 (K): HA 4.435 4.435 4.325 0.110 RESID 74 (K): C 176.601 176.601 176.839 -0.238 RESID 74 (K): CA 54.660 54.660 56.886 -2.225 RESID 74 (K): CB 28.540 28.540 32.799 -4.259 RESID 74 (K): H 7.865 7.865 7.931 -0.066 RESID 75 (T): N 115.636 115.636 114.364 1.272 RESID 75 (T): HA 3.800 3.800 4.247 -0.447 RESID 75 (T): C 174.806 174.806 175.028 -0.222 RESID 75 (T): CA 64.650 64.650 63.284 1.366 RESID 75 (T): CB 68.260 68.260 69.252 -0.992 RESID 75 (T): H 7.910 7.910 8.525 -0.615 RESID 76 (H): N 116.767 116.767 117.969 -1.202 RESID 76 (H): C 176.370 176.370 174.508 1.862 RESID 76 (H): CB 30.210 30.210 30.012 0.198 RESID 76 (H): H 8.965 8.965 8.203 0.762 RESID 77 (W): N 123.905 123.905 118.916 4.989 RESID 77 (W): C 175.584 175.584 175.287 0.297 RESID 77 (W): CB 30.390 30.390 28.239 2.151 RESID 77 (W): H 7.635 7.635 7.529 0.106 RESID 78 (T): N 108.440 108.440 114.342 -5.902 RESID 78 (T): HA 4.900 4.900 4.128 0.772 RESID 78 (T): C 175.691 175.691 176.203 -0.512 RESID 78 (T): CA 59.500 59.500 63.808 -4.308 RESID 78 (T): CB 70.600 70.600 69.828 0.772 RESID 78 (T): H 7.030 7.030 7.653 -0.623 RESID 79 (L): N 119.766 119.766 118.077 1.689 RESID 79 (L): HA 4.040 4.040 4.165 -0.125 RESID 79 (L): C 179.734 179.734 178.578 1.156 RESID 79 (L): CA 58.750 58.750 58.252 0.498 RESID 79 (L): CB 40.450 40.450 41.539 -1.089 RESID 79 (L): H 8.045 8.045 8.615 -0.570 RESID 80 (D): N 118.407 118.407 119.858 -1.451 RESID 80 (D): HA 4.440 4.440 4.631 -0.191 RESID 80 (D): C 179.152 179.152 178.129 1.023 RESID 80 (D): CA 57.320 57.320 56.736 0.584 RESID 80 (D): CB 40.320 40.320 40.300 0.020 RESID 80 (D): H 8.935 8.935 8.583 0.352 RESID 81 (K): N 123.300 123.300 118.816 4.484 RESID 81 (K): HA 3.700 3.700 3.850 -0.150 RESID 81 (K): C 178.721 178.721 178.316 0.405 RESID 81 (K): CA 59.020 59.020 59.099 -0.079 RESID 81 (K): CB 31.640 31.640 31.959 -0.319 RESID 81 (K): H 8.055 8.055 7.884 0.171 RESID 82 (Y): N 115.690 115.690 118.075 -2.385 RESID 82 (Y): HA 4.580 4.580 4.495 0.085 RESID 82 (Y): C 176.164 176.164 176.594 -0.430 RESID 82 (Y): CA 61.750 61.750 60.134 1.616 RESID 82 (Y): CB 40.750 40.750 39.520 1.230 RESID 82 (Y): H 7.730 7.730 7.817 -0.087 RESID 83 (G): N 108.212 108.212 106.819 1.393 RESID 83 (G): C 174.555 174.555 174.167 0.388 RESID 83 (G): CA 45.510 45.510 44.697 0.813 RESID 83 (G): H 8.030 8.030 7.973 0.057 RESID 84 (I): N 122.960 122.960 120.681 2.279 RESID 84 (I): HA 3.370 3.370 4.267 -0.897 RESID 84 (I): C 173.611 173.611 175.049 -1.438 RESID 84 (I): CA 61.700 61.700 60.910 0.790 RESID 84 (I): CB 37.610 37.610 39.435 -1.825 RESID 84 (I): H 7.850 7.850 8.078 -0.228 RESID 85 (Q): N 125.429 125.429 123.675 1.754 RESID 85 (Q): HA 3.880 3.880 4.230 -0.350 RESID 85 (Q): C 174.756 174.756 174.927 -0.171 RESID 85 (Q): CA 53.720 53.720 54.899 -1.179 RESID 85 (Q): CB 31.150 31.150 30.933 0.216 RESID 85 (Q): H 7.700 7.700 8.198 -0.498 RESID 86 (A): N 118.217 118.217 120.699 -2.482 RESID 86 (A): HA 3.800 3.800 3.760 0.040 RESID 86 (A): C 177.201 177.201 177.477 -0.276 RESID 86 (A): CA 54.080 54.080 53.188 0.892 RESID 86 (A): CB 18.410 18.410 18.238 0.171 RESID 86 (A): H 6.886 6.886 7.869 -0.983 RESID 87 (D): N 113.647 113.647 117.136 -3.489 RESID 87 (D): HA 4.420 4.420 4.519 -0.099 RESID 87 (D): C 176.218 176.218 175.042 1.176 RESID 87 (D): CA 54.060 54.060 53.250 0.810 RESID 87 (D): CB 39.600 39.600 41.113 -1.513 RESID 87 (D): H 8.223 8.223 8.012 0.211 RESID 88 (A): N 124.145 124.145 122.445 1.700 RESID 88 (A): HA 4.306 4.306 4.467 -0.161 RESID 88 (A): C 176.630 176.630 176.359 0.271 RESID 88 (A): CA 53.320 53.320 51.495 1.825 RESID 88 (A): CB 20.020 20.020 19.679 0.341 RESID 88 (A): H 7.941 7.941 7.017 0.924 RESID 89 (K): N 120.897 120.897 126.237 -5.340 RESID 89 (K): HA 4.826 4.826 4.641 0.185 RESID 89 (K): C 176.161 176.161 176.198 -0.037 RESID 89 (K): CA 54.736 54.736 55.307 -0.571 RESID 89 (K): CB 32.390 32.390 31.925 0.465 RESID 89 (K): H 8.500 8.500 8.627 -0.127 RESID 90 (L): N 122.960 122.960 124.667 -1.707 RESID 90 (L): HA 5.075 5.075 4.303 0.772 RESID 90 (L): C 176.394 176.394 176.162 0.232 RESID 90 (L): CA 53.060 53.060 54.905 -1.845 RESID 90 (L): CB 44.850 44.850 42.984 1.866 RESID 90 (L): H 8.566 8.566 8.570 -0.004 RESID 91 (Q): N 119.538 119.538 114.260 5.278 RESID 91 (Q): HA 5.710 5.710 4.855 0.855 RESID 91 (Q): C 174.144 174.144 174.560 -0.416 RESID 91 (Q): CA 54.360 54.360 54.549 -0.189 RESID 91 (Q): CB 32.290 32.290 32.911 -0.621 RESID 91 (Q): H 9.060 9.060 7.806 1.254 RESID 92 (F): N 125.674 125.674 120.345 5.329 RESID 92 (F): HA 5.700 5.700 5.314 0.386 RESID 92 (F): C 174.537 174.537 174.245 0.292 RESID 92 (F): CA 54.190 54.190 55.966 -1.776 RESID 92 (F): CB 41.080 41.080 43.708 -2.628 RESID 92 (F): H 9.290 9.290 9.713 -0.423 RESID 93 (T): N 124.543 124.543 118.752 5.791 RESID 93 (T): HA 5.100 5.100 4.843 0.257 RESID 93 (T): C 180.164 180.164 172.222 7.942 RESID 93 (T): CA 58.830 58.830 59.172 -0.341 RESID 93 (T): CB 73.610 73.610 70.905 2.705 RESID 93 (T): H 8.945 8.945 9.801 -0.856 N HA C CA CB H RESID 3 (L): 2.787 0.427 0.142 -1.806 0.492 -0.179 RESID 4 (D): 4.222 -0.147 1.216 0.530 -0.241 0.123 RESID 5 (G): 0.544 ----- -1.470 0.182 ----- 0.106 RESID 6 (I): -0.772 0.441 -1.505 -3.082 0.337 -0.207 RESID 7 (R): 5.798 0.024 -0.449 -1.936 0.558 0.342 RESID 8 (M): 9.229 -0.822 0.768 2.509 -0.833 0.675 RESID 9 (P): ----- -0.036 0.002 -2.032 0.862 ----- RESID 10 (D): 1.772 -0.244 -0.093 0.638 -0.647 -0.125 RESID 11 (G): 2.559 ----- -0.333 -0.400 ----- 0.439 RESID 12 (C): -2.227 0.479 -1.781 -3.377 -0.048 -0.429 RESID 13 (Y): 2.025 0.224 0.423 -0.939 2.253 0.249 RESID 14 (A): 5.174 -0.182 0.609 1.145 -0.850 0.766 RESID 15 (D): 2.068 -0.200 0.967 -0.289 -1.211 0.291 RESID 16 (G): 1.293 ----- 0.264 -1.078 ----- -0.226 RESID 17 (T): 0.531 0.090 -0.474 0.258 1.560 0.454 RESID 18 (W): -0.468 -0.018 0.016 -1.574 0.450 1.226 RESID 19 (E): -1.424 -0.008 0.481 1.039 -0.991 0.308 RESID 20 (L): 8.107 0.216 -0.023 -0.732 -0.870 0.235 RESID 21 (S): 5.944 0.095 0.574 0.564 -0.789 0.330 RESID 22 (V): 2.822 -0.116 -1.050 -0.025 -2.329 0.474 RESID 23 (H): 3.120 0.414 0.183 -0.092 -2.372 0.328 RESID 24 (V): 2.419 0.784 1.973 -7.173 0.058 0.310 RESID 25 (T): 2.800 -0.388 2.180 3.966 -2.177 -0.577 RESID 27 (V): -2.601 0.424 ----- -8.248 -7.043 -0.316 RESID 28 (N): 0.276 -0.236 ----- -0.826 -0.512 -0.429 RESID 29 (R): -3.677 0.073 -0.984 -0.049 2.789 -0.837 RESID 30 (D): 6.276 0.761 0.679 0.194 -0.033 0.316 RESID 31 (V): 4.630 -0.185 -0.048 0.713 -1.239 1.114 RESID 32 (T): 6.088 0.287 0.198 0.536 -0.928 0.119 RESID 33 (L): 2.328 -0.071 -1.392 -1.198 0.800 0.546 RESID 34 (R): -0.007 -0.030 1.376 0.468 -0.571 -0.313 RESID 35 (V): -2.333 0.072 -0.387 -0.630 1.065 0.566 RESID 36 (T): -4.776 2.391 -0.140 -0.658 0.702 -1.547 RESID 37 (G): -1.825 ----- -1.002 0.246 ----- 0.378 RESID 38 (E): -3.957 -0.032 -0.087 -0.698 1.174 0.173 RESID 39 (V): -0.325 -0.056 -0.291 1.576 -0.900 -0.185 RESID 40 (H): -3.031 0.664 1.093 -0.923 0.482 -0.167 RESID 41 (I): 0.122 -0.255 0.841 -3.267 -3.631 0.339 RESID 42 (G): 1.875 ----- 0.355 -1.001 ----- 1.070 RESID 43 (G): 1.160 ----- 0.259 1.503 ----- -1.280 RESID 44 (V): -1.559 -0.565 -1.078 -0.216 -1.064 -0.744 RESID 45 (M): -1.727 -0.734 -1.006 0.671 0.875 0.085 RESID 46 (L): -3.574 -0.038 0.100 0.621 0.772 -0.085 RESID 47 (K): -0.920 -0.334 -0.515 -1.182 0.301 -0.958 RESID 48 (L): -0.690 -0.732 -0.580 -0.046 -0.284 0.524 RESID 49 (V): -3.803 -0.776 0.540 -0.799 -0.462 -1.425 RESID 50 (E): 0.086 -0.138 -0.165 0.092 0.078 -1.111 RESID 51 (K): 0.018 -0.017 -0.013 -0.963 -0.521 -0.037 RESID 52 (L): 1.574 0.065 0.949 0.714 1.102 -0.994 RESID 55 (K): ----- ----- 0.736 ----- ----- ----- RESID 56 (K): -2.164 -0.657 -2.334 -0.902 -1.579 -0.909 RESID 57 (D): -3.379 0.247 0.191 -1.380 -0.463 -1.049 RESID 58 (W): 6.860 -0.152 0.559 -5.770 1.352 1.189 RESID 59 (S): 3.347 -0.392 -0.818 2.748 0.021 0.510 RESID 60 (D): 1.925 ----- -0.321 ----- 1.861 0.638 RESID 61 (H): 4.625 -0.128 0.096 2.160 7.767 0.514 RESID 62 (A): 3.012 ----- 0.080 ----- -0.413 -0.939 RESID 63 (L): -1.752 0.612 -2.277 0.597 2.720 0.192 RESID 64 (W): -1.845 ----- -0.956 ----- 1.744 1.039 RESID 65 (W): 0.895 0.424 -2.008 -2.716 0.836 0.045 RESID 66 (E): 2.225 -0.545 1.873 1.090 -0.169 0.421 RESID 67 (K): -1.319 -0.142 -0.162 0.467 0.103 -0.287 RESID 68 (K): 5.523 0.095 -1.643 -1.217 0.361 0.591 RESID 69 (R): 4.059 -0.249 -0.443 0.416 0.899 -0.084 RESID 70 (T): -1.569 0.361 -0.881 1.867 1.433 -0.710 RESID 71 (W): 2.958 -0.719 0.955 0.247 0.054 0.456 RESID 72 (L): 2.187 -0.267 -0.835 -1.793 -3.637 0.890 RESID 73 (L): -4.865 -0.213 1.428 -0.231 -0.288 -1.379 RESID 74 (K): 1.049 0.110 -0.238 -2.225 -4.259 -0.066 RESID 75 (T): 1.272 -0.447 -0.222 1.366 -0.992 -0.615 RESID 76 (H): -1.202 ----- 1.862 ----- 0.198 0.762 RESID 77 (W): 4.989 ----- 0.297 ----- 2.151 0.106 RESID 78 (T): -5.902 0.772 -0.512 -4.308 0.772 -0.623 RESID 79 (L): 1.689 -0.125 1.156 0.498 -1.089 -0.570 RESID 80 (D): -1.451 -0.191 1.023 0.584 0.020 0.352 RESID 81 (K): 4.484 -0.150 0.405 -0.079 -0.319 0.171 RESID 82 (Y): -2.385 0.085 -0.430 1.616 1.230 -0.087 RESID 83 (G): 1.393 ----- 0.388 0.813 ----- 0.057 RESID 84 (I): 2.279 -0.897 -1.438 0.790 -1.825 -0.228 RESID 85 (Q): 1.754 -0.350 -0.171 -1.179 0.216 -0.498 RESID 86 (A): -2.482 0.040 -0.276 0.892 0.171 -0.983 RESID 87 (D): -3.489 -0.099 1.176 0.810 -1.513 0.211 RESID 88 (A): 1.700 -0.161 0.271 1.825 0.341 0.924 RESID 89 (K): -5.340 0.185 -0.037 -0.571 0.465 -0.127 RESID 90 (L): -1.707 0.772 0.232 -1.845 1.866 -0.004 RESID 91 (Q): 5.278 0.855 -0.416 -0.189 -0.621 1.254 RESID 92 (F): 5.329 0.386 0.292 -1.776 -2.628 -0.423 RESID 93 (T): 5.791 0.257 7.942 -0.341 2.705 -0.856 DATA CS_STAT_INFO N RMS: 3.415 ppm Count: 87 Average Difference: -0.965 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 88 Average Difference: -0.009 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 87 Average Difference: -0.073 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.956 ppm Count: 83 Average Difference: 0.417 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 81 Average Difference: 0.035 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 87 Average Difference: 0.008 +/- 0.648 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.336 124.336 122.230 2.106 RESID 2 (A): HA 4.210 4.210 4.793 -0.583 RESID 2 (A): C 177.598 177.598 177.242 0.356 RESID 2 (A): CA 52.440 52.440 51.821 0.619 RESID 2 (A): CB 19.030 19.030 18.528 0.502 RESID 2 (A): H 8.018 8.018 8.549 -0.531 RESID 3 (L): N 121.125 121.125 122.081 -0.956 RESID 3 (L): HA 4.210 4.210 4.104 0.106 RESID 3 (L): C 177.094 177.094 176.934 0.160 RESID 3 (L): CA 55.320 55.320 55.749 -0.429 RESID 3 (L): CB 42.170 42.170 41.853 0.317 RESID 3 (L): H 8.057 8.057 8.057 -0.000 RESID 4 (D): N 119.766 119.766 117.017 2.749 RESID 4 (D): HA 4.475 4.475 4.434 0.041 RESID 4 (D): C 176.509 176.509 177.543 -1.034 RESID 4 (D): CA 54.550 54.550 55.365 -0.815 RESID 4 (D): CB 40.950 40.950 40.403 0.548 RESID 4 (D): H 8.145 8.145 8.427 -0.282 RESID 5 (G): N 108.440 108.440 107.474 0.966 RESID 5 (G): C 173.692 173.692 175.589 -1.897 RESID 5 (G): CA 45.310 45.310 45.164 0.146 RESID 5 (G): H 8.110 8.110 8.512 -0.402 RESID 6 (I): N 119.766 119.766 119.808 -0.042 RESID 6 (I): HA 4.100 4.100 3.637 0.463 RESID 6 (I): C 175.525 175.525 177.303 -1.778 RESID 6 (I): CA 60.710 60.710 63.386 -2.676 RESID 6 (I): CB 38.430 38.430 37.346 1.084 RESID 6 (I): H 7.790 7.790 7.970 -0.180 RESID 7 (R): N 125.657 125.657 117.775 7.882 RESID 7 (R): HA 4.210 4.210 4.023 0.187 RESID 7 (R): C 175.810 175.810 177.070 -1.260 RESID 7 (R): CA 55.640 55.640 58.318 -2.678 RESID 7 (R): CB 30.990 30.990 30.552 0.438 RESID 7 (R): H 8.410 8.410 7.735 0.675 RESID 8 (M): N 123.598 123.598 112.722 10.876 RESID 8 (M): HA 4.210 4.210 5.085 -0.875 RESID 8 (M): C 174.950 174.950 173.473 1.477 RESID 8 (M): CA 55.330 55.330 54.135 1.195 RESID 8 (M): CB 31.730 31.730 32.403 -0.673 RESID 8 (M): H 8.495 8.495 8.029 0.466 RESID 9 (P): HA 4.290 4.290 4.517 -0.227 RESID 9 (P): C 176.228 176.228 176.386 -0.158 RESID 9 (P): CA 63.370 63.370 64.608 -1.238 RESID 9 (P): CB 31.820 31.820 31.075 0.745 RESID 10 (D): N 117.952 117.952 117.427 0.525 RESID 10 (D): HA 4.420 4.420 4.513 -0.093 RESID 10 (D): C 176.714 176.714 176.938 -0.224 RESID 10 (D): CA 54.130 54.130 54.228 -0.098 RESID 10 (D): CB 40.430 40.430 40.803 -0.373 RESID 10 (D): H 8.076 8.076 7.911 0.165 RESID 11 (G): N 108.663 108.663 105.882 2.781 RESID 11 (G): C 173.819 173.819 174.305 -0.486 RESID 11 (G): CA 45.300 45.300 45.157 0.143 RESID 11 (G): H 8.255 8.255 7.717 0.538 RESID 12 (C): N 118.179 118.179 119.226 -1.047 RESID 12 (C): HA 4.550 4.550 4.083 0.467 RESID 12 (C): C 174.073 174.073 174.433 -0.360 RESID 12 (C): CA 58.420 58.420 61.114 -2.694 RESID 12 (C): CB 28.400 28.400 28.526 -0.126 RESID 12 (C): H 7.850 7.850 8.089 -0.239 RESID 13 (Y): N 120.897 120.897 118.734 2.163 RESID 13 (Y): HA 4.550 4.550 4.532 0.018 RESID 13 (Y): C 176.748 176.748 175.826 0.922 RESID 13 (Y): CA 58.470 58.470 58.584 -0.114 RESID 13 (Y): CB 39.210 39.210 39.154 0.056 RESID 13 (Y): H 8.550 8.550 8.026 0.524 RESID 14 (A): N 124.750 124.750 122.860 1.890 RESID 14 (A): HA 4.190 4.190 4.413 -0.223 RESID 14 (A): C 177.181 177.181 178.096 -0.915 RESID 14 (A): CA 53.530 53.530 52.715 0.815 RESID 14 (A): CB 18.630 18.630 19.134 -0.504 RESID 14 (A): H 8.615 8.615 8.827 -0.212 RESID 15 (D): N 117.500 117.500 119.755 -2.255 RESID 15 (D): HA 4.480 4.480 4.694 -0.214 RESID 15 (D): C 176.708 176.708 176.756 -0.048 RESID 15 (D): CA 53.500 53.500 54.094 -0.594 RESID 15 (D): CB 40.730 40.730 41.098 -0.368 RESID 15 (D): H 7.960 7.960 8.684 -0.724 RESID 16 (G): N 108.891 108.891 107.022 1.869 RESID 16 (G): C 174.373 174.373 174.217 0.156 RESID 16 (G): CA 45.370 45.370 45.072 0.298 RESID 16 (G): H 8.344 8.344 8.086 0.258 RESID 17 (T): N 110.929 110.929 110.771 0.158 RESID 17 (T): HA 4.640 4.640 4.440 0.200 RESID 17 (T): C 173.620 173.620 173.726 -0.106 RESID 17 (T): CA 60.540 60.540 60.537 0.003 RESID 17 (T): CB 72.100 72.100 69.986 2.115 RESID 17 (T): H 7.850 7.850 7.409 0.441 RESID 18 (W): N 117.728 117.728 117.608 0.120 RESID 18 (W): HA 4.945 4.945 4.917 0.028 RESID 18 (W): C 174.164 174.164 173.986 0.178 RESID 18 (W): CA 54.620 54.620 56.229 -1.609 RESID 18 (W): CB 30.650 30.650 30.251 0.399 RESID 18 (W): H 8.640 8.640 7.572 1.068 RESID 19 (E): N 117.728 117.728 118.694 -0.966 RESID 19 (E): HA 4.851 4.851 4.819 0.032 RESID 19 (E): C 174.786 174.786 174.569 0.217 RESID 19 (E): CA 55.710 55.710 54.824 0.886 RESID 19 (E): CB 31.500 31.500 32.407 -0.907 RESID 19 (E): H 8.744 8.744 8.516 0.228 RESID 20 (L): N 126.668 126.668 119.487 7.181 RESID 20 (L): HA 4.880 4.880 4.722 0.158 RESID 20 (L): C 175.123 175.123 175.372 -0.249 RESID 20 (L): CA 53.252 53.252 53.487 -0.235 RESID 20 (L): CB 45.280 45.280 46.745 -1.465 RESID 20 (L): H 8.980 8.980 8.766 0.214 RESID 21 (S): N 121.804 121.804 117.614 4.190 RESID 21 (S): HA 4.894 4.894 5.035 -0.141 RESID 21 (S): C 173.483 173.483 172.873 0.610 RESID 21 (S): CA 57.880 57.880 56.716 1.164 RESID 21 (S): CB 63.920 63.920 64.470 -0.550 RESID 21 (S): H 8.785 8.785 8.537 0.248 RESID 22 (V): N 125.881 125.881 122.555 3.326 RESID 22 (V): HA 4.370 4.370 4.407 -0.037 RESID 22 (V): C 173.953 173.953 174.971 -1.018 RESID 22 (V): CA 60.440 60.440 60.147 0.293 RESID 22 (V): CB 34.350 34.350 35.877 -1.527 RESID 22 (V): H 8.865 8.865 8.380 0.485 RESID 23 (H): N 126.560 126.560 123.811 2.749 RESID 23 (H): HA 5.220 5.220 4.819 0.401 RESID 23 (H): C 174.596 174.596 173.912 0.684 RESID 23 (H): CA 55.250 55.250 55.505 -0.255 RESID 23 (H): CB 30.550 30.550 33.166 -2.616 RESID 23 (H): H 8.810 8.810 8.531 0.279 RESID 24 (V): N 130.587 130.587 128.544 2.043 RESID 24 (V): HA 5.230 5.230 4.653 0.577 RESID 24 (V): C 177.426 177.426 175.273 2.153 RESID 24 (V): CA 55.530 55.530 62.474 -6.944 RESID 24 (V): CB 31.040 31.040 31.436 -0.396 RESID 24 (V): H 9.043 9.043 8.708 0.335 RESID 25 (T): N 122.484 122.484 121.203 1.281 RESID 25 (T): HA 3.970 3.970 4.497 -0.527 RESID 25 (T): C 177.437 177.437 175.139 2.298 RESID 25 (T): CA 66.470 66.470 62.504 3.966 RESID 25 (T): CB 68.220 68.220 69.850 -1.630 RESID 25 (T): H 8.245 8.245 8.274 -0.029 RESID 27 (V): N 114.090 114.090 116.853 -2.763 RESID 27 (V): HA 4.500 4.500 4.202 0.298 RESID 27 (V): CA 54.220 54.220 62.506 -8.286 RESID 27 (V): CB 27.060 27.060 33.740 -6.680 RESID 27 (V): H 6.977 6.977 7.408 -0.431 RESID 28 (N): N 116.829 116.829 117.175 -0.346 RESID 28 (N): HA 4.299 4.299 4.499 -0.200 RESID 28 (N): CA 53.650 53.650 54.523 -0.873 RESID 28 (N): CB 37.110 37.110 37.740 -0.630 RESID 28 (N): H 7.897 7.897 8.440 -0.543 RESID 29 (R): N 114.310 114.310 118.086 -3.776 RESID 29 (R): HA 4.700 4.700 4.614 0.086 RESID 29 (R): C 173.347 173.347 174.261 -0.914 RESID 29 (R): CA 54.900 54.900 54.917 -0.017 RESID 29 (R): CB 34.700 34.700 31.836 2.864 RESID 29 (R): H 6.787 6.787 7.619 -0.832 RESID 30 (D): N 124.071 124.071 117.926 6.145 RESID 30 (D): HA 5.475 5.475 4.665 0.810 RESID 30 (D): C 175.354 175.354 174.670 0.684 RESID 30 (D): CA 53.660 53.660 53.461 0.199 RESID 30 (D): CB 42.260 42.260 42.189 0.071 RESID 30 (D): H 8.760 8.760 8.419 0.341 RESID 31 (V): N 123.300 123.300 118.932 4.368 RESID 31 (V): HA 4.270 4.270 4.570 -0.300 RESID 31 (V): C 174.203 174.203 174.330 -0.127 RESID 31 (V): CA 60.700 60.700 60.169 0.531 RESID 31 (V): CB 34.620 34.620 36.180 -1.560 RESID 31 (V): H 9.187 9.187 7.879 1.308 RESID 32 (T): N 119.766 119.766 113.298 6.468 RESID 32 (T): HA 5.095 5.095 4.891 0.204 RESID 32 (T): C 173.547 173.547 173.166 0.381 RESID 32 (T): CA 60.550 60.550 59.886 0.664 RESID 32 (T): CB 70.170 70.170 71.026 -0.856 RESID 32 (T): H 8.360 8.360 8.136 0.224 RESID 33 (L): N 124.522 124.522 123.362 1.160 RESID 33 (L): HA 4.590 4.590 4.738 -0.148 RESID 33 (L): C 174.691 174.691 175.954 -1.263 RESID 33 (L): CA 52.580 52.580 53.646 -1.066 RESID 33 (L): CB 45.410 45.410 44.643 0.767 RESID 33 (L): H 8.750 8.750 8.253 0.497 RESID 34 (R): N 122.712 122.712 124.245 -1.533 RESID 34 (R): HA 4.680 4.680 4.755 -0.075 RESID 34 (R): C 175.700 175.700 174.923 0.777 RESID 34 (R): CA 55.420 55.420 54.594 0.826 RESID 34 (R): CB 29.500 29.500 28.578 0.922 RESID 34 (R): H 8.345 8.345 8.840 -0.495 RESID 35 (V): N 117.728 117.728 115.961 1.767 RESID 35 (V): HA 4.465 4.465 4.617 -0.152 RESID 35 (V): C 173.184 173.184 173.997 -0.813 RESID 35 (V): CA 58.670 58.670 59.017 -0.347 RESID 35 (V): CB 36.050 36.050 35.047 1.004 RESID 35 (V): H 8.640 8.640 7.685 0.955 RESID 36 (T): N 104.359 104.359 108.578 -4.219 RESID 36 (T): HA 4.660 4.660 2.414 2.246 RESID 36 (T): C 174.862 174.862 175.095 -0.233 RESID 36 (T): CA 59.010 59.010 59.334 -0.324 RESID 36 (T): CB 71.570 71.570 71.415 0.155 RESID 36 (T): H 6.220 6.220 7.903 -1.683 RESID 37 (G): N 105.946 105.946 107.347 -1.401 RESID 37 (G): C 173.394 173.394 174.670 -1.276 RESID 37 (G): CA 46.830 46.830 46.565 0.265 RESID 37 (G): H 9.160 9.160 8.700 0.460 RESID 38 (E): N 113.875 113.875 117.470 -3.595 RESID 38 (E): HA 4.290 4.290 4.257 0.033 RESID 38 (E): C 176.167 176.167 176.579 -0.412 RESID 38 (E): CA 55.500 55.500 55.942 -0.442 RESID 38 (E): CB 30.950 30.950 29.585 1.365 RESID 38 (E): H 7.500 7.500 7.337 0.163 RESID 39 (V): N 121.577 121.577 122.129 -0.552 RESID 39 (V): HA 3.820 3.820 3.929 -0.109 RESID 39 (V): C 174.651 174.651 175.110 -0.459 RESID 39 (V): CA 63.920 63.920 62.178 1.742 RESID 39 (V): CB 31.590 31.590 32.705 -1.115 RESID 39 (V): H 7.260 7.260 7.489 -0.229 RESID 40 (H): N 123.391 123.391 125.715 -2.324 RESID 40 (H): HA 5.212 5.212 4.635 0.577 RESID 40 (H): C 177.440 177.440 176.600 0.840 RESID 40 (H): CA 54.660 54.660 57.173 -2.513 RESID 40 (H): CB 30.910 30.910 30.898 0.012 RESID 40 (H): H 8.285 8.285 8.393 -0.108 RESID 41 (I): N 124.071 124.071 124.322 -0.251 RESID 41 (I): HA 3.530 3.530 3.858 -0.328 RESID 41 (I): C 178.941 178.941 177.699 1.242 RESID 41 (I): CA 62.330 62.330 65.727 -3.397 RESID 41 (I): CB 34.230 34.230 37.874 -3.644 RESID 41 (I): H 8.863 8.863 7.901 0.962 RESID 42 (G): N 106.853 106.853 104.444 2.409 RESID 42 (G): C 175.669 175.669 175.575 0.094 RESID 42 (G): CA 45.320 45.320 46.367 -1.046 RESID 42 (G): H 9.720 9.720 8.800 0.920 RESID 43 (G): N 109.571 109.571 109.134 0.437 RESID 43 (G): C 175.847 175.847 175.658 0.189 RESID 43 (G): CA 47.000 47.000 45.748 1.252 RESID 43 (G): H 6.950 6.950 8.242 -1.292 RESID 44 (V): N 123.163 123.163 124.738 -1.575 RESID 44 (V): HA 3.115 3.115 3.692 -0.577 RESID 44 (V): C 176.804 176.804 178.086 -1.282 RESID 44 (V): CA 66.660 66.660 67.015 -0.355 RESID 44 (V): CB 30.730 30.730 31.798 -1.068 RESID 44 (V): H 7.860 7.860 8.637 -0.777 RESID 45 (M): N 115.913 115.913 117.328 -1.415 RESID 45 (M): HA 3.410 3.410 4.335 -0.925 RESID 45 (M): C 176.881 176.881 178.293 -1.412 RESID 45 (M): CA 59.830 59.830 59.634 0.196 RESID 45 (M): CB 32.310 32.310 31.921 0.389 RESID 45 (M): H 7.940 7.940 7.867 0.073 RESID 46 (L): N 118.291 118.291 121.611 -3.320 RESID 46 (L): HA 3.940 3.940 3.929 0.011 RESID 46 (L): C 179.178 179.178 179.190 -0.012 RESID 46 (L): CA 58.500 58.500 58.105 0.395 RESID 46 (L): CB 41.930 41.930 41.071 0.859 RESID 46 (L): H 7.550 7.550 7.760 -0.210 RESID 47 (K): N 118.142 118.142 119.376 -1.234 RESID 47 (K): HA 3.870 3.870 4.220 -0.350 RESID 47 (K): C 178.616 178.616 179.328 -0.712 RESID 47 (K): CA 57.980 57.980 59.124 -1.144 RESID 47 (K): CB 32.320 32.320 32.098 0.222 RESID 47 (K): H 7.665 7.665 8.465 -0.800 RESID 48 (L): N 119.385 119.385 120.528 -1.143 RESID 48 (L): HA 3.570 3.570 4.308 -0.738 RESID 48 (L): C 177.405 177.405 177.953 -0.548 RESID 48 (L): CA 57.790 57.790 57.917 -0.127 RESID 48 (L): CB 41.590 41.590 41.962 -0.372 RESID 48 (L): H 7.975 7.975 7.832 0.143 RESID 49 (V): N 116.141 116.141 119.821 -3.680 RESID 49 (V): HA 2.990 2.990 3.582 -0.592 RESID 49 (V): C 178.564 178.564 177.911 0.653 RESID 49 (V): CA 66.310 66.310 67.014 -0.704 RESID 49 (V): CB 31.300 31.300 31.517 -0.217 RESID 49 (V): H 7.615 7.615 8.932 -1.317 RESID 50 (E): N 118.631 118.631 117.397 1.234 RESID 50 (E): HA 3.965 3.965 4.008 -0.043 RESID 50 (E): C 178.030 178.030 178.030 0.000 RESID 50 (E): CA 58.500 58.500 58.838 -0.338 RESID 50 (E): CB 29.610 29.610 29.607 0.003 RESID 50 (E): H 7.575 7.575 8.627 -1.052 RESID 51 (K): N 117.053 117.053 118.775 -1.722 RESID 51 (K): HA 4.130 4.130 4.055 0.075 RESID 51 (K): C 176.956 176.956 178.194 -1.238 RESID 51 (K): CA 56.660 56.660 58.452 -1.792 RESID 51 (K): CB 32.660 32.660 32.799 -0.139 RESID 51 (K): H 7.490 7.490 7.349 0.141 RESID 52 (L): N 119.460 119.460 120.344 -0.884 RESID 52 (L): HA 4.122 4.122 4.065 0.057 RESID 52 (L): C 176.645 176.645 176.270 0.375 RESID 52 (L): CA 56.660 56.660 55.924 0.736 RESID 52 (L): CB 42.700 42.700 42.488 0.212 RESID 52 (L): H 7.470 7.470 7.863 -0.393 RESID 55 (K): C 175.670 175.670 175.154 0.516 RESID 56 (K): N 122.430 122.430 120.741 1.689 RESID 56 (K): HA 4.030 4.030 4.524 -0.494 RESID 56 (K): C 172.850 172.850 176.061 -3.211 RESID 56 (K): CA 54.530 54.530 56.403 -1.873 RESID 56 (K): CB 34.440 34.440 33.533 0.907 RESID 56 (K): H 7.245 7.245 8.028 -0.783 RESID 57 (D): N 118.867 118.867 120.845 -1.978 RESID 57 (D): HA 4.530 4.530 4.456 0.074 RESID 57 (D): C 176.710 176.710 175.504 1.206 RESID 57 (D): CA 52.500 52.500 53.450 -0.950 RESID 57 (D): CB 40.320 40.320 41.314 -0.994 RESID 57 (D): H 7.867 7.867 8.290 -0.423 RESID 58 (W): N 128.827 128.827 120.034 8.793 RESID 58 (W): HA 4.540 4.540 4.684 -0.144 RESID 58 (W): C 178.390 178.390 177.914 0.476 RESID 58 (W): CA 52.860 52.860 58.879 -6.019 RESID 58 (W): CB 29.420 29.420 28.852 0.567 RESID 58 (W): H 8.790 8.790 7.106 1.684 RESID 59 (S): N 117.724 117.724 116.119 1.605 RESID 59 (S): HA 4.143 4.143 4.111 0.032 RESID 59 (S): C 174.471 174.471 175.802 -1.331 RESID 59 (S): CA 62.350 62.350 60.700 1.649 RESID 59 (S): CB 63.110 63.110 62.040 1.070 RESID 59 (S): H 8.637 8.637 8.560 0.077 RESID 60 (D): N 121.042 121.042 121.342 -0.300 RESID 60 (D): C 176.206 176.206 176.719 -0.513 RESID 60 (D): CB 42.560 42.560 40.844 1.716 RESID 60 (D): H 8.895 8.895 8.291 0.604 RESID 61 (H): N 121.519 121.519 117.864 3.655 RESID 61 (H): HA 4.490 4.490 4.105 0.385 RESID 61 (H): C 174.546 174.546 173.535 1.011 RESID 61 (H): CA 57.940 57.940 56.358 1.582 RESID 61 (H): CB 39.410 39.410 31.099 8.311 RESID 61 (H): H 7.958 7.958 7.569 0.389 RESID 62 (A): N 122.256 122.256 117.992 4.264 RESID 62 (A): C 175.294 175.294 174.711 0.583 RESID 62 (A): CB 22.470 22.470 22.669 -0.199 RESID 62 (A): H 8.575 8.575 8.671 -0.096 RESID 63 (L): N 118.904 118.904 119.901 -0.997 RESID 63 (L): HA 5.654 5.654 4.929 0.725 RESID 63 (L): C 174.445 174.445 176.516 -2.071 RESID 63 (L): CA 53.930 53.930 53.075 0.855 RESID 63 (L): CB 44.300 44.300 42.587 1.713 RESID 63 (L): H 9.150 9.150 8.621 0.529 RESID 64 (W): N 125.367 125.367 127.332 -1.965 RESID 64 (W): C 174.010 174.010 174.626 -0.616 RESID 64 (W): CB 32.210 32.210 30.922 1.288 RESID 64 (W): H 9.590 9.590 8.703 0.887 RESID 65 (W): N 129.982 129.982 129.285 0.697 RESID 65 (W): HA 4.980 4.980 4.964 0.016 RESID 65 (W): C 174.335 174.335 175.891 -1.556 RESID 65 (W): CA 51.440 51.440 55.428 -3.987 RESID 65 (W): CB 30.490 30.490 31.954 -1.464 RESID 65 (W): H 8.277 8.277 8.800 -0.523 RESID 66 (E): N 129.112 129.112 126.914 2.198 RESID 66 (E): HA 3.300 3.300 3.727 -0.427 RESID 66 (E): C 178.595 178.595 177.357 1.238 RESID 66 (E): CA 59.920 59.920 59.061 0.859 RESID 66 (E): CB 29.060 29.060 28.843 0.217 RESID 66 (E): H 8.969 8.969 8.885 0.084 RESID 67 (K): N 117.492 117.492 117.663 -0.171 RESID 67 (K): HA 3.702 3.702 3.316 0.386 RESID 67 (K): C 176.361 176.361 176.865 -0.504 RESID 67 (K): CA 58.660 58.660 57.876 0.784 RESID 67 (K): CB 32.020 32.020 31.701 0.319 RESID 67 (K): H 7.860 7.860 6.338 1.522 RESID 68 (K): N 121.233 121.233 114.023 7.210 RESID 68 (K): HA 3.935 3.935 4.344 -0.409 RESID 68 (K): C 174.183 174.183 175.071 -0.888 RESID 68 (K): CA 53.400 53.400 55.626 -2.226 RESID 68 (K): CB 32.200 32.200 33.883 -1.683 RESID 68 (K): H 7.500 7.500 7.171 0.329 RESID 69 (R): N 121.125 121.125 117.573 3.552 RESID 69 (R): HA 2.890 2.890 4.357 -1.467 RESID 69 (R): C 173.984 173.984 174.874 -0.890 RESID 69 (R): CA 56.316 56.316 56.976 -0.660 RESID 69 (R): CB 27.090 27.090 27.402 -0.312 RESID 69 (R): H 7.500 7.500 7.835 -0.335 RESID 70 (T): N 110.478 110.478 114.018 -3.540 RESID 70 (T): HA 4.650 4.650 3.731 0.919 RESID 70 (T): C 171.846 171.846 172.403 -0.557 RESID 70 (T): CA 61.630 61.630 60.322 1.308 RESID 70 (T): CB 72.210 72.210 70.295 1.915 RESID 70 (T): H 6.280 6.280 7.635 -1.355 RESID 71 (W): N 127.244 127.244 125.336 1.908 RESID 71 (W): HA 4.750 4.750 5.200 -0.450 RESID 71 (W): C 177.303 177.303 176.342 0.961 RESID 71 (W): CA 56.240 56.240 55.184 1.056 RESID 71 (W): CB 30.500 30.500 30.369 0.131 RESID 71 (W): H 8.795 8.795 7.419 1.376 RESID 72 (L): N 125.202 125.202 121.386 3.816 RESID 72 (L): HA 4.500 4.500 4.679 -0.179 RESID 72 (L): C 175.667 175.667 177.117 -1.450 RESID 72 (L): CA 52.510 52.510 54.446 -1.936 RESID 72 (L): CB 38.240 38.240 41.341 -3.101 RESID 72 (L): H 9.175 9.175 8.043 1.132 RESID 73 (L): N 119.170 119.170 123.957 -4.787 RESID 73 (L): HA 4.380 4.380 4.516 -0.136 RESID 73 (L): C 178.139 178.139 177.062 1.077 RESID 73 (L): CA 54.700 54.700 55.198 -0.498 RESID 73 (L): CB 42.170 42.170 42.373 -0.203 RESID 73 (L): H 7.280 7.280 8.439 -1.159 RESID 74 (K): N 119.766 119.766 119.194 0.572 RESID 74 (K): HA 4.435 4.435 4.257 0.178 RESID 74 (K): C 176.601 176.601 176.024 0.577 RESID 74 (K): CA 54.660 54.660 56.619 -1.959 RESID 74 (K): CB 28.540 28.540 32.863 -4.323 RESID 74 (K): H 7.865 7.865 7.745 0.120 RESID 75 (T): N 115.636 115.636 114.319 1.317 RESID 75 (T): HA 3.800 3.800 4.375 -0.575 RESID 75 (T): C 174.806 174.806 176.565 -1.759 RESID 75 (T): CA 64.650 64.650 64.818 -0.168 RESID 75 (T): CB 68.260 68.260 69.148 -0.888 RESID 75 (T): H 7.910 7.910 8.366 -0.456 RESID 76 (H): N 116.767 116.767 121.704 -4.937 RESID 76 (H): C 176.370 176.370 176.409 -0.039 RESID 76 (H): CB 30.210 30.210 29.538 0.672 RESID 76 (H): H 8.965 8.965 8.679 0.286 RESID 77 (W): N 123.905 123.905 120.432 3.473 RESID 77 (W): C 175.584 175.584 176.238 -0.654 RESID 77 (W): CB 30.390 30.390 26.636 3.754 RESID 77 (W): H 7.635 7.635 8.555 -0.920 RESID 78 (T): N 108.440 108.440 114.722 -6.282 RESID 78 (T): HA 4.900 4.900 4.207 0.693 RESID 78 (T): C 175.691 175.691 176.245 -0.554 RESID 78 (T): CA 59.500 59.500 63.249 -3.749 RESID 78 (T): CB 70.600 70.600 69.581 1.019 RESID 78 (T): H 7.030 7.030 8.511 -1.481 RESID 79 (L): N 119.766 119.766 120.287 -0.521 RESID 79 (L): HA 4.040 4.040 4.262 -0.222 RESID 79 (L): C 179.734 179.734 179.220 0.514 RESID 79 (L): CA 58.750 58.750 58.263 0.487 RESID 79 (L): CB 40.450 40.450 39.986 0.464 RESID 79 (L): H 8.045 8.045 9.018 -0.973 RESID 80 (D): N 118.407 118.407 119.385 -0.978 RESID 80 (D): HA 4.440 4.440 4.351 0.089 RESID 80 (D): C 179.152 179.152 178.262 0.890 RESID 80 (D): CA 57.320 57.320 57.122 0.198 RESID 80 (D): CB 40.320 40.320 40.459 -0.139 RESID 80 (D): H 8.935 8.935 8.765 0.170 RESID 81 (K): N 123.300 123.300 119.542 3.758 RESID 81 (K): HA 3.700 3.700 3.850 -0.150 RESID 81 (K): C 178.721 178.721 178.920 -0.199 RESID 81 (K): CA 59.020 59.020 58.818 0.202 RESID 81 (K): CB 31.640 31.640 31.925 -0.285 RESID 81 (K): H 8.055 8.055 7.924 0.131 RESID 82 (Y): N 115.690 115.690 116.482 -0.792 RESID 82 (Y): HA 4.580 4.580 4.277 0.303 RESID 82 (Y): C 176.164 176.164 176.255 -0.091 RESID 82 (Y): CA 61.750 61.750 59.856 1.894 RESID 82 (Y): CB 40.750 40.750 39.310 1.440 RESID 82 (Y): H 7.730 7.730 7.753 -0.023 RESID 83 (G): N 108.212 108.212 105.736 2.476 RESID 83 (G): C 174.555 174.555 174.456 0.099 RESID 83 (G): CA 45.510 45.510 45.026 0.484 RESID 83 (G): H 8.030 8.030 7.811 0.219 RESID 84 (I): N 122.960 122.960 120.370 2.590 RESID 84 (I): HA 3.370 3.370 4.260 -0.890 RESID 84 (I): C 173.611 173.611 175.098 -1.487 RESID 84 (I): CA 61.700 61.700 61.013 0.687 RESID 84 (I): CB 37.610 37.610 39.495 -1.885 RESID 84 (I): H 7.850 7.850 8.036 -0.186 RESID 85 (Q): N 125.429 125.429 124.194 1.235 RESID 85 (Q): HA 3.880 3.880 4.000 -0.120 RESID 85 (Q): C 174.756 174.756 175.067 -0.311 RESID 85 (Q): CA 53.720 53.720 54.850 -1.130 RESID 85 (Q): CB 31.150 31.150 30.765 0.385 RESID 85 (Q): H 7.700 7.700 8.201 -0.501 RESID 86 (A): N 118.217 118.217 120.719 -2.502 RESID 86 (A): HA 3.800 3.800 4.162 -0.362 RESID 86 (A): C 177.201 177.201 177.318 -0.117 RESID 86 (A): CA 54.080 54.080 53.163 0.918 RESID 86 (A): CB 18.410 18.410 18.731 -0.321 RESID 86 (A): H 6.886 6.886 8.042 -1.156 RESID 87 (D): N 113.647 113.647 117.595 -3.948 RESID 87 (D): HA 4.420 4.420 4.533 -0.113 RESID 87 (D): C 176.218 176.218 175.205 1.013 RESID 87 (D): CA 54.060 54.060 53.868 0.192 RESID 87 (D): CB 39.600 39.600 40.924 -1.324 RESID 87 (D): H 8.223 8.223 8.020 0.203 RESID 88 (A): N 124.145 124.145 122.678 1.467 RESID 88 (A): HA 4.306 4.306 4.518 -0.212 RESID 88 (A): C 176.630 176.630 176.081 0.549 RESID 88 (A): CA 53.320 53.320 51.422 1.898 RESID 88 (A): CB 20.020 20.020 19.435 0.585 RESID 88 (A): H 7.941 7.941 7.056 0.885 RESID 89 (K): N 120.897 120.897 125.891 -4.994 RESID 89 (K): HA 4.826 4.826 4.661 0.165 RESID 89 (K): C 176.161 176.161 175.821 0.340 RESID 89 (K): CA 54.736 54.736 54.909 -0.173 RESID 89 (K): CB 32.390 32.390 32.253 0.137 RESID 89 (K): H 8.500 8.500 8.328 0.172 RESID 90 (L): N 122.960 122.960 123.913 -0.953 RESID 90 (L): HA 5.075 5.075 4.211 0.864 RESID 90 (L): C 176.394 176.394 177.289 -0.895 RESID 90 (L): CA 53.060 53.060 54.569 -1.509 RESID 90 (L): CB 44.850 44.850 42.886 1.964 RESID 90 (L): H 8.566 8.566 8.606 -0.040 RESID 91 (Q): N 119.538 119.538 115.986 3.552 RESID 91 (Q): HA 5.710 5.710 4.915 0.795 RESID 91 (Q): C 174.144 174.144 174.624 -0.480 RESID 91 (Q): CA 54.360 54.360 54.762 -0.402 RESID 91 (Q): CB 32.290 32.290 32.941 -0.651 RESID 91 (Q): H 9.060 9.060 8.157 0.903 RESID 92 (F): N 125.674 125.674 120.542 5.132 RESID 92 (F): HA 5.700 5.700 5.360 0.340 RESID 92 (F): C 174.537 174.537 174.021 0.516 RESID 92 (F): CA 54.190 54.190 56.627 -2.438 RESID 92 (F): CB 41.080 41.080 43.700 -2.620 RESID 92 (F): H 9.290 9.290 9.737 -0.447 RESID 93 (T): N 124.543 124.543 118.435 6.108 RESID 93 (T): HA 5.100 5.100 4.981 0.119 RESID 93 (T): C 180.164 180.164 172.082 8.082 RESID 93 (T): CA 58.830 58.830 59.216 -0.386 RESID 93 (T): CB 73.610 73.610 70.980 2.630 RESID 93 (T): H 8.945 8.945 8.711 0.234 N HA C CA CB H RESID 3 (L): -0.956 0.106 0.160 -0.429 0.317 -0.000 RESID 4 (D): 2.749 0.041 -1.034 -0.815 0.548 -0.282 RESID 5 (G): 0.966 ----- -1.897 0.146 ----- -0.402 RESID 6 (I): -0.042 0.463 -1.778 -2.676 1.084 -0.180 RESID 7 (R): 7.882 0.187 -1.260 -2.678 0.438 0.675 RESID 8 (M): 10.876 -0.875 1.477 1.195 -0.673 0.466 RESID 9 (P): ----- -0.227 -0.158 -1.238 0.745 ----- RESID 10 (D): 0.525 -0.093 -0.224 -0.098 -0.373 0.165 RESID 11 (G): 2.781 ----- -0.486 0.143 ----- 0.538 RESID 12 (C): -1.047 0.467 -0.360 -2.694 -0.126 -0.239 RESID 13 (Y): 2.163 0.018 0.922 -0.114 0.056 0.524 RESID 14 (A): 1.890 -0.223 -0.915 0.815 -0.504 -0.212 RESID 15 (D): -2.255 -0.214 -0.048 -0.594 -0.368 -0.724 RESID 16 (G): 1.869 ----- 0.156 0.298 ----- 0.258 RESID 17 (T): 0.158 0.200 -0.106 0.003 2.115 0.441 RESID 18 (W): 0.120 0.028 0.178 -1.609 0.399 1.068 RESID 19 (E): -0.966 0.032 0.217 0.886 -0.907 0.228 RESID 20 (L): 7.181 0.158 -0.249 -0.235 -1.465 0.214 RESID 21 (S): 4.190 -0.141 0.610 1.164 -0.550 0.248 RESID 22 (V): 3.326 -0.037 -1.018 0.293 -1.527 0.485 RESID 23 (H): 2.749 0.401 0.684 -0.255 -2.616 0.279 RESID 24 (V): 2.043 0.577 2.153 -6.944 -0.396 0.335 RESID 25 (T): 1.281 -0.527 2.298 3.966 -1.630 -0.029 RESID 27 (V): -2.763 0.298 ----- -8.286 -6.680 -0.431 RESID 28 (N): -0.346 -0.200 ----- -0.873 -0.630 -0.543 RESID 29 (R): -3.776 0.086 -0.914 -0.017 2.864 -0.832 RESID 30 (D): 6.145 0.810 0.684 0.199 0.071 0.341 RESID 31 (V): 4.368 -0.300 -0.127 0.531 -1.560 1.308 RESID 32 (T): 6.468 0.204 0.381 0.664 -0.856 0.224 RESID 33 (L): 1.160 -0.148 -1.263 -1.066 0.767 0.497 RESID 34 (R): -1.533 -0.075 0.777 0.826 0.922 -0.495 RESID 35 (V): 1.767 -0.152 -0.813 -0.347 1.004 0.955 RESID 36 (T): -4.219 2.246 -0.233 -0.324 0.155 -1.683 RESID 37 (G): -1.401 ----- -1.276 0.265 ----- 0.460 RESID 38 (E): -3.595 0.033 -0.412 -0.442 1.365 0.163 RESID 39 (V): -0.552 -0.109 -0.459 1.742 -1.115 -0.229 RESID 40 (H): -2.324 0.577 0.840 -2.513 0.012 -0.108 RESID 41 (I): -0.251 -0.328 1.242 -3.397 -3.644 0.962 RESID 42 (G): 2.409 ----- 0.094 -1.046 ----- 0.920 RESID 43 (G): 0.437 ----- 0.189 1.252 ----- -1.292 RESID 44 (V): -1.575 -0.577 -1.282 -0.355 -1.068 -0.777 RESID 45 (M): -1.415 -0.925 -1.412 0.196 0.389 0.073 RESID 46 (L): -3.320 0.011 -0.012 0.395 0.859 -0.210 RESID 47 (K): -1.234 -0.350 -0.712 -1.144 0.222 -0.800 RESID 48 (L): -1.143 -0.738 -0.548 -0.127 -0.372 0.143 RESID 49 (V): -3.680 -0.592 0.653 -0.704 -0.217 -1.317 RESID 50 (E): 1.234 -0.043 0.000 -0.338 0.003 -1.052 RESID 51 (K): -1.722 0.075 -1.238 -1.792 -0.139 0.141 RESID 52 (L): -0.884 0.057 0.375 0.736 0.212 -0.393 RESID 55 (K): ----- ----- 0.516 ----- ----- ----- RESID 56 (K): 1.689 -0.494 -3.211 -1.873 0.907 -0.783 RESID 57 (D): -1.978 0.074 1.206 -0.950 -0.994 -0.423 RESID 58 (W): 8.793 -0.144 0.476 -6.019 0.567 1.684 RESID 59 (S): 1.605 0.032 -1.331 1.649 1.070 0.077 RESID 60 (D): -0.300 ----- -0.513 ----- 1.716 0.604 RESID 61 (H): 3.655 0.385 1.011 1.582 8.311 0.389 RESID 62 (A): 4.264 ----- 0.583 ----- -0.199 -0.096 RESID 63 (L): -0.997 0.725 -2.071 0.855 1.713 0.529 RESID 64 (W): -1.965 ----- -0.616 ----- 1.288 0.887 RESID 65 (W): 0.697 0.016 -1.556 -3.987 -1.464 -0.523 RESID 66 (E): 2.198 -0.427 1.238 0.859 0.217 0.084 RESID 67 (K): -0.171 0.386 -0.504 0.784 0.319 1.522 RESID 68 (K): 7.210 -0.409 -0.888 -2.226 -1.683 0.329 RESID 69 (R): 3.552 -1.467 -0.890 -0.660 -0.312 -0.335 RESID 70 (T): -3.540 0.919 -0.557 1.308 1.915 -1.355 RESID 71 (W): 1.908 -0.450 0.961 1.056 0.131 1.376 RESID 72 (L): 3.816 -0.179 -1.450 -1.936 -3.101 1.132 RESID 73 (L): -4.787 -0.136 1.077 -0.498 -0.203 -1.159 RESID 74 (K): 0.572 0.178 0.577 -1.959 -4.323 0.120 RESID 75 (T): 1.317 -0.575 -1.759 -0.168 -0.888 -0.456 RESID 76 (H): -4.937 ----- -0.039 ----- 0.672 0.286 RESID 77 (W): 3.473 ----- -0.654 ----- 3.754 -0.920 RESID 78 (T): -6.282 0.693 -0.554 -3.749 1.019 -1.481 RESID 79 (L): -0.521 -0.222 0.514 0.487 0.464 -0.973 RESID 80 (D): -0.978 0.089 0.890 0.198 -0.139 0.170 RESID 81 (K): 3.758 -0.150 -0.199 0.202 -0.285 0.131 RESID 82 (Y): -0.792 0.303 -0.091 1.894 1.440 -0.023 RESID 83 (G): 2.476 ----- 0.099 0.484 ----- 0.219 RESID 84 (I): 2.590 -0.890 -1.487 0.687 -1.885 -0.186 RESID 85 (Q): 1.235 -0.120 -0.311 -1.130 0.385 -0.501 RESID 86 (A): -2.502 -0.362 -0.117 0.918 -0.321 -1.156 RESID 87 (D): -3.948 -0.113 1.013 0.192 -1.324 0.203 RESID 88 (A): 1.467 -0.212 0.549 1.898 0.585 0.885 RESID 89 (K): -4.994 0.165 0.340 -0.173 0.137 0.172 RESID 90 (L): -0.953 0.864 -0.895 -1.509 1.964 -0.040 RESID 91 (Q): 3.552 0.795 -0.480 -0.402 -0.651 0.903 RESID 92 (F): 5.132 0.340 0.516 -2.438 -2.620 -0.447 RESID 93 (T): 6.108 0.119 8.082 -0.386 2.630 0.234 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 87 Average Difference: -0.796 +/- 3.323 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 88 Average Difference: 0.002 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 87 Average Difference: 0.073 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.935 ppm Count: 83 Average Difference: 0.504 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 1.795 ppm Count: 81 Average Difference: 0.019 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 87 Average Difference: -0.005 +/- 0.700 ppm