For BMRB entry 19727: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 119.931 -6.864 RESID 2 (F): HA 4.440 4.440 4.740 -0.300 RESID 2 (F): CA 59.610 59.610 58.118 1.492 RESID 2 (F): CB 39.760 39.760 39.573 0.187 RESID 2 (F): H 8.270 8.270 8.668 -0.398 RESID 3 (D): N 118.589 118.589 120.146 -1.557 RESID 3 (D): HA 4.890 4.890 4.515 0.375 RESID 3 (D): CA 55.030 55.030 55.978 -0.948 RESID 3 (D): CB 39.460 39.460 40.296 -0.836 RESID 3 (D): H 7.554 7.554 8.356 -0.802 RESID 4 (S): N 120.654 120.654 118.339 2.315 RESID 4 (S): HA 4.250 4.250 4.622 -0.372 RESID 4 (S): CA 59.530 59.530 58.114 1.417 RESID 4 (S): CB 65.300 65.300 65.368 -0.068 RESID 4 (S): H 8.250 8.250 8.296 -0.046 RESID 5 (T): N 115.812 115.812 119.140 -3.328 RESID 5 (T): HA 5.160 5.160 4.576 0.584 RESID 5 (T): CA 63.480 63.480 63.733 -0.252 RESID 5 (T): CB 69.630 69.630 69.398 0.232 RESID 5 (T): H 8.041 8.041 8.567 -0.526 RESID 6 (W): N 128.256 128.256 128.045 0.211 RESID 6 (W): HA 5.240 5.240 5.345 -0.105 RESID 6 (W): CA 55.770 55.770 55.121 0.649 RESID 6 (W): CB 32.800 32.800 31.400 1.400 RESID 6 (W): H 9.514 9.514 8.841 0.673 RESID 7 (K): N 122.895 122.895 125.523 -2.628 RESID 7 (K): HA 5.490 5.490 4.919 0.571 RESID 7 (K): CA 54.680 54.680 54.847 -0.167 RESID 7 (K): CB 35.840 35.840 35.836 0.004 RESID 7 (K): H 9.954 9.954 8.658 1.296 RESID 8 (V): N 128.078 128.078 127.720 0.358 RESID 8 (V): HA 3.280 3.280 4.092 -0.812 RESID 8 (V): CA 64.810 64.810 64.370 0.440 RESID 8 (V): CB 31.790 31.790 33.162 -1.372 RESID 8 (V): H 8.780 8.780 8.152 0.628 RESID 9 (D): N 127.565 127.565 127.674 -0.109 RESID 9 (D): HA 4.930 4.930 4.729 0.201 RESID 9 (D): CA 55.750 55.750 55.878 -0.128 RESID 9 (D): CB 46.830 46.830 43.102 3.728 RESID 9 (D): H 9.712 9.712 8.223 1.489 RESID 10 (R): N 112.578 112.578 115.702 -3.124 RESID 10 (R): HA 4.740 4.740 4.507 0.233 RESID 10 (R): CA 55.200 55.200 54.828 0.372 RESID 10 (R): CB 31.470 31.470 32.438 -0.968 RESID 10 (R): H 7.823 7.823 7.585 0.238 RESID 11 (S): N 113.123 113.123 114.301 -1.178 RESID 11 (S): HA 5.270 5.270 4.674 0.596 RESID 11 (S): CA 57.490 57.490 57.037 0.453 RESID 11 (S): CB 66.620 66.620 66.692 -0.072 RESID 11 (S): H 8.602 8.602 8.127 0.475 RESID 12 (E): N 121.867 121.867 120.829 1.038 RESID 12 (E): HA 4.760 4.760 4.545 0.215 RESID 12 (E): CA 55.420 55.420 56.060 -0.640 RESID 12 (E): CB 33.060 33.060 32.776 0.284 RESID 12 (E): H 9.447 9.447 9.074 0.373 RESID 13 (N): N 121.822 121.822 121.346 0.476 RESID 13 (N): HA 4.720 4.720 4.428 0.292 RESID 13 (N): CA 54.200 54.200 54.769 -0.569 RESID 13 (N): CB 39.870 39.870 37.627 2.243 RESID 13 (N): H 9.350 9.350 9.112 0.238 RESID 14 (Y): N 120.082 120.082 119.576 0.506 RESID 14 (Y): HA 4.290 4.290 3.858 0.432 RESID 14 (Y): CA 60.700 60.700 61.904 -1.204 RESID 14 (Y): CB 39.620 39.620 38.294 1.326 RESID 14 (Y): H 8.357 8.357 8.184 0.173 RESID 15 (D): N 118.245 118.245 117.987 0.258 RESID 15 (D): HA 4.060 4.060 4.453 -0.393 RESID 15 (D): CA 58.620 58.620 56.902 1.718 RESID 15 (D): CB 41.140 41.140 40.379 0.761 RESID 15 (D): H 8.562 8.562 8.886 -0.324 RESID 16 (K): N 118.806 118.806 119.270 -0.464 RESID 16 (K): HA 4.050 4.050 4.094 -0.044 RESID 16 (K): CA 58.610 58.610 59.618 -1.008 RESID 16 (K): CB 31.550 31.550 32.278 -0.728 RESID 16 (K): H 7.801 7.801 7.497 0.304 RESID 17 (F): N 120.733 120.733 116.808 3.925 RESID 17 (F): HA 4.020 4.020 4.283 -0.263 RESID 17 (F): CA 61.620 61.620 60.008 1.612 RESID 17 (F): CB 40.250 40.250 38.011 2.239 RESID 17 (F): H 7.543 7.543 7.968 -0.425 RESID 18 (M): N 117.590 117.590 117.760 -0.170 RESID 18 (M): HA 3.210 3.210 4.183 -0.973 RESID 18 (M): CA 59.860 59.860 58.203 1.657 RESID 18 (M): CB 34.110 34.110 31.703 2.407 RESID 18 (M): H 8.063 8.063 7.544 0.519 RESID 19 (E): N 120.480 120.480 119.608 0.872 RESID 19 (E): HA 3.830 3.830 4.221 -0.391 RESID 19 (E): CA 60.040 60.040 58.275 1.766 RESID 19 (E): CB 29.790 29.790 29.279 0.511 RESID 19 (E): H 8.430 8.430 7.952 0.478 RESID 20 (K): N 122.631 122.631 119.359 3.272 RESID 20 (K): HA 4.070 4.070 4.168 -0.098 RESID 20 (K): CA 57.400 57.400 58.748 -1.348 RESID 20 (K): CB 31.940 31.940 32.758 -0.818 RESID 20 (K): H 8.080 8.080 7.878 0.202 RESID 21 (M): N 114.794 114.794 114.173 0.621 RESID 21 (M): HA 3.810 3.810 4.421 -0.611 RESID 21 (M): CA 56.310 56.310 55.934 0.376 RESID 21 (M): CB 32.729 32.729 33.391 -0.662 RESID 21 (M): H 7.554 7.554 7.625 -0.071 RESID 22 (G): N 107.423 107.423 106.756 0.667 RESID 22 (G): CA 45.310 45.310 44.934 0.376 RESID 22 (G): H 7.718 7.718 7.982 -0.264 RESID 23 (V): N 121.380 121.380 120.504 0.876 RESID 23 (V): HA 3.770 3.770 3.949 -0.179 RESID 23 (V): CA 62.650 62.650 61.291 1.359 RESID 23 (V): CB 32.060 32.060 31.576 0.484 RESID 23 (V): H 7.491 7.491 7.949 -0.458 RESID 24 (N): N 127.861 127.861 124.676 3.185 RESID 24 (N): HA 4.430 4.430 4.510 -0.080 RESID 24 (N): CA 54.090 54.090 54.107 -0.017 RESID 24 (N): CB 39.330 39.330 40.169 -0.839 RESID 24 (N): H 8.780 8.780 8.599 0.181 RESID 25 (I): N 121.002 121.002 122.966 -1.964 RESID 25 (I): HA 3.660 3.660 3.996 -0.336 RESID 25 (I): CA 65.350 65.350 63.653 1.697 RESID 25 (I): CB 38.910 38.910 38.414 0.496 RESID 25 (I): H 8.494 8.494 8.592 -0.098 RESID 26 (V): N 121.014 121.014 119.922 1.092 RESID 26 (V): HA 3.680 3.680 3.574 0.106 RESID 26 (V): CA 66.080 66.080 65.831 0.249 RESID 26 (V): CB 31.930 31.930 31.094 0.836 RESID 26 (V): H 7.569 7.569 7.864 -0.295 RESID 27 (K): N 118.674 118.674 117.701 0.973 RESID 27 (K): HA 4.140 4.140 4.114 0.026 RESID 27 (K): CA 58.240 58.240 58.471 -0.231 RESID 27 (K): CB 32.610 32.610 32.542 0.068 RESID 27 (K): H 7.729 7.729 8.927 -1.198 RESID 28 (R): N 119.667 119.667 120.158 -0.491 RESID 28 (R): HA 3.740 3.740 4.117 -0.377 RESID 28 (R): CA 60.040 60.040 58.122 1.918 RESID 28 (R): CB 30.760 30.760 29.419 1.341 RESID 28 (R): H 8.418 8.418 7.549 0.869 RESID 29 (K): N 118.502 118.502 119.540 -1.038 RESID 29 (K): HA 4.040 4.040 3.937 0.103 RESID 29 (K): CA 59.460 59.460 59.495 -0.035 RESID 29 (K): CB 32.440 32.440 31.919 0.520 RESID 29 (K): H 7.611 7.611 8.248 -0.637 RESID 30 (L): N 119.200 119.200 115.089 4.111 RESID 30 (L): HA 4.170 4.170 4.621 -0.451 RESID 30 (L): CA 57.560 57.560 55.354 2.206 RESID 30 (L): CB 42.320 42.320 42.517 -0.197 RESID 30 (L): H 7.292 7.292 7.672 -0.380 RESID 31 (A): N 120.380 120.380 120.778 -0.398 RESID 31 (A): HA 4.080 4.080 4.127 -0.047 RESID 31 (A): CA 54.370 54.370 53.445 0.925 RESID 31 (A): CB 19.300 19.300 18.785 0.515 RESID 31 (A): H 8.257 8.257 7.431 0.826 RESID 32 (A): N 117.152 117.152 119.929 -2.777 RESID 32 (A): HA 4.130 4.130 2.910 1.220 RESID 32 (A): CA 54.060 54.060 54.243 -0.183 RESID 32 (A): CB 18.710 18.710 18.706 0.004 RESID 32 (A): H 7.320 7.320 8.042 -0.722 RESID 33 (H): N 115.869 115.869 107.879 7.990 RESID 33 (H): HA 5.000 5.000 4.330 0.670 RESID 33 (H): CA 54.200 54.200 56.232 -2.032 RESID 33 (H): CB 28.310 28.310 28.936 -0.626 RESID 33 (H): H 7.675 7.675 7.299 0.376 RESID 34 (D): N 117.892 117.892 123.731 -5.839 RESID 34 (D): HA 4.200 4.200 4.478 -0.278 RESID 34 (D): CA 54.450 54.450 56.009 -1.559 RESID 34 (D): CB 40.740 40.740 40.295 0.445 RESID 34 (D): H 7.430 7.430 8.406 -0.976 RESID 35 (N): N 118.996 118.996 118.745 0.251 RESID 35 (N): HA 4.310 4.310 4.855 -0.545 RESID 35 (N): CA 53.650 53.650 52.658 0.992 RESID 35 (N): CB 37.760 37.760 38.208 -0.448 RESID 35 (N): H 9.086 9.086 8.038 1.048 RESID 36 (L): N 118.708 118.708 122.228 -3.520 RESID 36 (L): CA 57.330 57.330 54.078 3.252 RESID 36 (L): CB 42.810 42.810 44.979 -2.169 RESID 36 (L): H 6.914 6.914 7.574 -0.660 RESID 37 (K): N 126.148 126.148 127.529 -1.381 RESID 37 (K): HA 5.650 5.650 4.876 0.774 RESID 37 (K): CA 55.170 55.170 54.693 0.477 RESID 37 (K): CB 36.200 36.200 34.033 2.167 RESID 37 (K): H 9.246 9.246 8.237 1.009 RESID 38 (L): N 122.300 122.300 129.236 -6.936 RESID 38 (L): HA 5.550 5.550 4.756 0.794 RESID 38 (L): CA 52.870 52.870 53.871 -1.001 RESID 38 (L): CB 46.720 46.720 44.732 1.988 RESID 38 (L): H 9.324 9.324 9.324 -0.000 RESID 39 (T): N 120.586 120.586 122.610 -2.024 RESID 39 (T): HA 5.280 5.280 4.650 0.630 RESID 39 (T): CA 62.950 62.950 62.399 0.551 RESID 39 (T): CB 70.590 70.590 70.344 0.246 RESID 39 (T): H 9.191 9.191 8.188 1.003 RESID 40 (I): N 128.371 128.371 125.386 2.985 RESID 40 (I): HA 4.860 4.860 4.472 0.388 RESID 40 (I): CA 61.570 61.570 60.071 1.499 RESID 40 (I): CB 40.060 40.060 40.119 -0.059 RESID 40 (I): H 8.531 8.531 8.680 -0.149 RESID 41 (T): N 120.285 120.285 121.557 -1.272 RESID 41 (T): HA 4.510 4.510 4.567 -0.057 RESID 41 (T): CA 60.930 60.930 60.791 0.140 RESID 41 (T): CB 71.450 71.450 69.100 2.350 RESID 41 (T): H 8.624 8.624 8.655 -0.031 RESID 42 (Q): N 126.369 126.369 122.748 3.621 RESID 42 (Q): CA 54.400 54.400 56.684 -2.284 RESID 42 (Q): CB 30.560 30.560 27.944 2.616 RESID 42 (Q): H 9.050 9.050 8.341 0.709 RESID 43 (E): N 128.036 128.036 126.307 1.729 RESID 43 (E): HA 4.400 4.400 4.593 -0.193 RESID 43 (E): CA 55.020 55.020 54.827 0.193 RESID 43 (E): CB 31.630 31.630 31.466 0.164 RESID 43 (E): H 8.807 8.807 9.030 -0.223 RESID 44 (G): N 117.000 117.000 116.815 0.185 RESID 44 (G): CA 47.460 47.460 46.797 0.663 RESID 44 (G): H 9.060 9.060 8.783 0.277 RESID 45 (N): N 124.910 124.910 120.224 4.686 RESID 45 (N): HA 4.830 4.830 4.709 0.121 RESID 45 (N): CA 53.040 53.040 52.762 0.278 RESID 45 (N): CB 39.050 39.050 38.593 0.457 RESID 45 (N): H 8.769 8.769 8.790 -0.021 RESID 46 (K): N 120.293 120.293 119.862 0.431 RESID 46 (K): HA 4.890 4.890 4.694 0.196 RESID 46 (K): CA 55.760 55.760 55.359 0.401 RESID 46 (K): CB 34.610 34.610 35.476 -0.866 RESID 46 (K): H 7.873 7.873 7.800 0.073 RESID 47 (F): N 127.531 127.531 123.228 4.303 RESID 47 (F): HA 4.700 4.700 4.800 -0.100 RESID 47 (F): CA 56.450 56.450 53.708 2.742 RESID 47 (F): CB 43.050 43.050 41.025 2.025 RESID 47 (F): H 9.130 9.130 8.904 0.226 RESID 48 (T): N 115.162 115.162 120.112 -4.950 RESID 48 (T): HA 4.770 4.770 4.234 0.536 RESID 48 (T): CA 62.090 62.090 61.695 0.395 RESID 48 (T): CB 70.280 70.280 69.090 1.190 RESID 48 (T): H 8.318 8.318 8.430 -0.112 RESID 49 (V): N 127.272 127.272 125.305 1.967 RESID 49 (V): HA 4.840 4.840 4.512 0.328 RESID 49 (V): CA 61.110 61.110 60.875 0.235 RESID 49 (V): CB 34.330 34.330 33.241 1.089 RESID 49 (V): H 9.580 9.580 7.394 2.186 RESID 50 (K): N 127.439 127.439 128.728 -1.289 RESID 50 (K): HA 4.993 4.993 4.595 0.398 RESID 50 (K): CA 55.500 55.500 54.869 0.631 RESID 50 (K): CB 33.320 33.320 33.392 -0.072 RESID 50 (K): H 9.175 9.175 8.677 0.498 RESID 51 (E): N 128.140 128.140 128.414 -0.274 RESID 51 (E): HA 5.090 5.090 5.153 -0.063 RESID 51 (E): CA 55.160 55.160 55.179 -0.019 RESID 51 (E): CB 31.450 31.450 31.892 -0.442 RESID 51 (E): H 9.173 9.173 8.805 0.368 RESID 52 (S): N 120.997 120.997 118.465 2.532 RESID 52 (S): CA 56.630 56.630 57.282 -0.652 RESID 52 (S): CB 65.290 65.290 65.215 0.075 RESID 52 (S): H 9.015 9.015 8.141 0.874 RESID 53 (S): N 117.567 117.567 119.806 -2.239 RESID 53 (S): CA 56.780 56.780 57.381 -0.601 RESID 53 (S): CB 68.320 68.320 66.264 2.056 RESID 53 (S): H 9.013 9.013 8.154 0.859 RESID 54 (A): N 119.830 119.830 124.604 -4.774 RESID 54 (A): HA 4.030 4.030 4.137 -0.107 RESID 54 (A): CA 54.030 54.030 54.770 -0.740 RESID 54 (A): CB 18.380 18.380 19.077 -0.697 RESID 54 (A): H 9.009 9.009 8.714 0.295 RESID 55 (F): N 112.640 112.640 116.022 -3.382 RESID 55 (F): H 8.050 8.050 7.889 0.161 RESID 57 (N): N 119.170 119.170 118.839 0.331 RESID 57 (N): HA 5.840 5.840 4.876 0.964 RESID 57 (N): CA 53.190 53.190 52.786 0.404 RESID 57 (N): CB 40.990 40.990 41.908 -0.918 RESID 57 (N): H 8.487 8.487 8.431 0.056 RESID 58 (I): N 117.653 117.653 120.264 -2.611 RESID 58 (I): HA 4.860 4.860 4.478 0.382 RESID 58 (I): CA 60.150 60.150 60.293 -0.143 RESID 58 (I): CB 43.590 43.590 42.694 0.896 RESID 58 (I): H 8.803 8.803 8.145 0.658 RESID 59 (E): N 123.376 123.376 123.417 -0.041 RESID 59 (E): HA 5.260 5.260 4.916 0.344 RESID 59 (E): CA 60.170 60.170 55.887 4.283 RESID 59 (E): CB 32.900 32.900 33.142 -0.242 RESID 59 (E): H 8.519 8.519 8.401 0.118 RESID 60 (V): N 127.157 127.157 123.559 3.598 RESID 60 (V): HA 4.460 4.460 4.272 0.188 RESID 60 (V): CA 61.730 61.730 60.746 0.984 RESID 60 (V): CB 35.030 35.030 34.544 0.486 RESID 60 (V): H 9.227 9.227 8.077 1.150 RESID 61 (V): N 125.109 125.109 125.047 0.062 RESID 61 (V): HA 5.160 5.160 4.000 1.160 RESID 61 (V): CA 60.350 60.350 62.072 -1.722 RESID 61 (V): CB 34.600 34.600 32.974 1.626 RESID 61 (V): H 8.179 8.179 8.017 0.162 RESID 62 (F): N 121.713 121.713 124.769 -3.056 RESID 62 (F): HA 4.840 4.840 4.858 -0.018 RESID 62 (F): CA 55.320 55.320 55.147 0.173 RESID 62 (F): CB 41.060 41.060 42.187 -1.127 RESID 62 (F): H 8.432 8.432 8.877 -0.445 RESID 63 (E): N 119.775 119.775 122.363 -2.588 RESID 63 (E): HA 5.330 5.330 4.751 0.579 RESID 63 (E): CA 53.700 53.700 55.108 -1.408 RESID 63 (E): CB 32.720 32.720 33.349 -0.629 RESID 63 (E): H 9.386 9.386 8.609 0.777 RESID 64 (L): N 124.568 124.568 126.948 -2.380 RESID 64 (L): HA 4.530 4.530 4.373 0.157 RESID 64 (L): CA 56.770 56.770 55.841 0.929 RESID 64 (L): CB 41.390 41.390 40.906 0.484 RESID 64 (L): H 8.834 8.834 8.690 0.144 RESID 65 (G): N 108.336 108.336 113.258 -4.922 RESID 65 (G): CA 46.210 46.210 44.871 1.339 RESID 65 (G): H 9.299 9.299 8.476 0.823 RESID 66 (V): N 121.972 121.972 118.437 3.535 RESID 66 (V): HA 4.380 4.380 4.531 -0.151 RESID 66 (V): CA 62.660 62.660 59.737 2.923 RESID 66 (V): CB 32.900 32.900 35.309 -2.409 RESID 66 (V): H 7.905 7.905 7.699 0.206 RESID 67 (T): N 129.168 129.168 117.840 11.328 RESID 67 (T): HA 4.390 4.390 4.648 -0.258 RESID 67 (T): CA 64.580 64.580 62.260 2.320 RESID 67 (T): CB 69.140 69.140 69.605 -0.465 RESID 67 (T): H 8.784 8.784 8.117 0.667 RESID 68 (F): N 126.387 126.387 122.591 3.796 RESID 68 (F): HA 5.120 5.120 4.523 0.597 RESID 68 (F): CA 56.240 56.240 57.478 -1.238 RESID 68 (F): CB 41.980 41.980 40.486 1.494 RESID 68 (F): H 9.687 9.687 7.837 1.850 RESID 69 (N): N 116.298 116.298 120.141 -3.843 RESID 69 (N): HA 5.340 5.340 4.943 0.397 RESID 69 (N): CA 51.630 51.630 53.344 -1.714 RESID 69 (N): CB 40.640 40.640 41.429 -0.789 RESID 69 (N): H 8.370 8.370 8.419 -0.049 RESID 70 (Y): N 120.913 120.913 121.419 -0.506 RESID 70 (Y): H 8.655 8.655 8.139 0.516 RESID 73 (A): HA 3.760 3.760 4.051 -0.291 RESID 73 (A): CA 53.600 53.600 54.810 -1.210 RESID 73 (A): CB 17.960 17.960 18.730 -0.770 RESID 74 (D): N 113.641 113.641 117.808 -4.167 RESID 74 (D): CA 52.960 52.960 55.932 -2.972 RESID 74 (D): CB 39.210 39.210 40.846 -1.636 RESID 74 (D): H 8.575 8.575 8.283 0.292 RESID 75 (G): N 107.874 107.874 104.575 3.299 RESID 75 (G): CA 44.800 44.800 45.224 -0.424 RESID 75 (G): H 7.745 7.745 7.844 -0.099 RESID 76 (T): N 119.192 119.192 114.763 4.429 RESID 76 (T): CA 64.980 64.980 60.765 4.215 RESID 76 (T): CB 68.240 68.240 69.964 -1.724 RESID 76 (T): H 7.724 7.724 7.699 0.025 RESID 77 (E): N 128.678 128.678 123.455 5.223 RESID 77 (E): CA 56.450 56.450 55.156 1.294 RESID 77 (E): CB 31.500 31.500 32.382 -0.881 RESID 77 (E): H 8.468 8.468 8.686 -0.218 RESID 78 (L): N 124.431 124.431 124.668 -0.237 RESID 78 (L): HA 5.130 5.130 5.008 0.122 RESID 78 (L): CA 53.230 53.230 54.213 -0.983 RESID 78 (L): CB 45.400 45.400 45.019 0.381 RESID 78 (L): H 8.875 8.875 8.579 0.296 RESID 79 (R): HA 5.390 5.390 5.267 0.123 RESID 79 (R): CA 54.560 54.560 54.763 -0.203 RESID 79 (R): CB 33.860 33.860 32.951 0.909 RESID 80 (G): N 115.450 115.450 111.195 4.255 RESID 80 (G): CA 46.730 46.730 45.442 1.288 RESID 80 (G): H 9.026 9.026 8.556 0.470 RESID 81 (T): N 106.379 106.379 111.241 -4.862 RESID 81 (T): HA 4.680 4.680 5.050 -0.370 RESID 81 (T): CA 59.010 59.010 60.761 -1.751 RESID 81 (T): CB 73.140 73.140 71.675 1.465 RESID 81 (T): H 6.937 6.937 7.525 -0.588 RESID 82 (W): N 120.025 120.025 120.456 -0.431 RESID 82 (W): HA 5.350 5.350 4.578 0.772 RESID 82 (W): CA 56.400 56.400 57.028 -0.628 RESID 82 (W): CB 33.630 33.630 32.745 0.885 RESID 82 (W): H 9.126 9.126 7.901 1.225 RESID 83 (S): N 115.180 115.180 118.433 -3.253 RESID 83 (S): HA 5.490 5.490 4.599 0.891 RESID 83 (S): CA 57.080 57.080 57.100 -0.020 RESID 83 (S): CB 65.680 65.680 65.636 0.044 RESID 83 (S): H 9.045 9.045 7.698 1.347 RESID 84 (L): N 125.420 125.420 124.019 1.401 RESID 84 (L): HA 5.200 5.200 4.869 0.331 RESID 84 (L): CA 54.600 54.600 54.290 0.310 RESID 84 (L): CB 45.130 45.130 45.182 -0.052 RESID 84 (L): H 8.889 8.889 8.353 0.536 RESID 85 (E): N 127.397 127.397 124.850 2.547 RESID 85 (E): HA 4.610 4.610 4.556 0.054 RESID 85 (E): CA 55.310 55.310 55.073 0.237 RESID 85 (E): CB 31.470 31.470 29.524 1.946 RESID 85 (E): H 8.964 8.964 8.919 0.045 RESID 86 (G): N 117.395 117.395 117.299 0.096 RESID 86 (G): CA 47.580 47.580 46.758 0.822 RESID 86 (G): H 9.039 9.039 8.681 0.358 RESID 87 (N): N 122.457 122.457 122.482 -0.025 RESID 87 (N): HA 4.820 4.820 4.956 -0.136 RESID 87 (N): CA 53.170 53.170 52.874 0.295 RESID 87 (N): CB 38.800 38.800 39.877 -1.077 RESID 87 (N): H 8.765 8.765 8.681 0.084 RESID 88 (K): N 117.971 117.971 118.808 -0.837 RESID 88 (K): HA 4.960 4.960 4.931 0.029 RESID 88 (K): CA 56.000 56.000 55.496 0.504 RESID 88 (K): CB 35.580 35.580 36.391 -0.811 RESID 88 (K): H 7.986 7.986 7.449 0.537 RESID 89 (L): N 122.876 122.876 119.811 3.065 RESID 89 (L): HA 5.010 5.010 4.931 0.079 RESID 89 (L): CA 53.450 53.450 53.638 -0.188 RESID 89 (L): CB 43.856 43.856 43.997 -0.141 RESID 89 (L): H 8.622 8.622 8.121 0.501 RESID 90 (I): N 124.780 124.780 120.308 4.472 RESID 90 (I): HA 4.600 4.600 4.850 -0.250 RESID 90 (I): CA 60.250 60.250 59.574 0.676 RESID 90 (I): CB 38.760 38.760 38.308 0.452 RESID 90 (I): H 9.589 9.589 8.536 1.053 RESID 91 (G): N 121.700 121.700 114.051 7.649 RESID 91 (G): CA 44.680 44.680 43.620 1.060 RESID 91 (G): H 9.620 9.620 7.919 1.701 RESID 92 (K): N 127.600 127.600 117.898 9.702 RESID 92 (K): HA 4.710 4.710 4.956 -0.246 RESID 92 (K): CA 55.450 55.450 55.564 -0.114 RESID 92 (K): CB 33.530 33.530 37.332 -3.802 RESID 92 (K): H 7.730 7.730 8.091 -0.361 RESID 93 (F): N 122.003 122.003 120.286 1.717 RESID 93 (F): HA 5.200 5.200 5.041 0.159 RESID 93 (F): CA 55.960 55.960 57.022 -1.062 RESID 93 (F): CB 44.350 44.350 44.222 0.128 RESID 93 (F): H 8.443 8.443 8.622 -0.179 RESID 94 (K): N 119.319 119.319 118.966 0.353 RESID 94 (K): HA 5.050 5.050 5.430 -0.380 RESID 94 (K): CA 55.150 55.150 55.170 -0.020 RESID 94 (K): CB 36.180 36.180 36.051 0.129 RESID 94 (K): H 8.803 8.803 8.728 0.075 RESID 95 (R): N 122.142 122.142 125.793 -3.651 RESID 95 (R): HA 4.760 4.760 5.002 -0.242 RESID 95 (R): CA 56.030 56.030 56.628 -0.598 RESID 95 (R): CB 31.720 31.720 31.451 0.269 RESID 95 (R): H 8.738 8.738 8.620 0.118 RESID 96 (T): N 117.210 117.210 118.679 -1.469 RESID 96 (T): HA 4.060 4.060 4.141 -0.081 RESID 96 (T): CA 64.140 64.140 65.400 -1.260 RESID 96 (T): CB 68.570 68.570 68.796 -0.226 RESID 96 (T): H 8.520 8.520 8.734 -0.214 RESID 97 (D): N 120.647 120.647 121.079 -0.432 RESID 97 (D): HA 4.330 4.330 4.395 -0.065 RESID 97 (D): CA 56.200 56.200 56.641 -0.440 RESID 97 (D): CB 38.860 38.860 41.134 -2.274 RESID 97 (D): H 8.932 8.932 8.358 0.574 RESID 98 (N): N 116.362 116.362 115.696 0.666 RESID 98 (N): HA 4.750 4.750 4.745 0.005 RESID 98 (N): CA 51.640 51.640 53.182 -1.542 RESID 98 (N): CB 39.340 39.340 39.317 0.023 RESID 98 (N): H 8.614 8.614 7.958 0.656 RESID 99 (G): N 107.794 107.794 109.295 -1.501 RESID 99 (G): CA 46.300 46.300 46.176 0.124 RESID 99 (G): H 7.811 7.811 8.118 -0.307 RESID 100 (N): N 118.972 118.972 118.701 0.271 RESID 100 (N): HA 4.690 4.690 4.467 0.223 RESID 100 (N): CA 53.210 53.210 54.069 -0.859 RESID 100 (N): CB 38.970 38.970 39.870 -0.900 RESID 100 (N): H 8.416 8.416 7.929 0.487 RESID 101 (E): N 119.642 119.642 121.566 -1.924 RESID 101 (E): HA 4.790 4.790 4.464 0.326 RESID 101 (E): CA 57.020 57.020 56.675 0.345 RESID 101 (E): CB 31.970 31.970 31.219 0.751 RESID 101 (E): H 8.730 8.730 8.331 0.399 RESID 102 (L): N 125.033 125.033 125.035 -0.002 RESID 102 (L): HA 5.200 5.200 5.493 -0.293 RESID 102 (L): CA 55.260 55.260 54.007 1.253 RESID 102 (L): CB 45.870 45.870 46.478 -0.608 RESID 102 (L): H 8.908 8.908 8.489 0.419 RESID 103 (N): N 123.919 123.919 125.175 -1.256 RESID 103 (N): HA 5.670 5.670 5.439 0.231 RESID 103 (N): CA 52.150 52.150 52.475 -0.325 RESID 103 (N): CB 41.970 41.970 42.626 -0.655 RESID 103 (N): H 8.452 8.452 9.582 -1.129 RESID 104 (T): N 117.100 117.100 116.209 0.891 RESID 104 (T): HA 5.530 5.530 5.107 0.423 RESID 104 (T): CA 58.550 58.550 60.690 -2.140 RESID 104 (T): CB 70.450 70.450 70.534 -0.084 RESID 104 (T): H 9.050 9.050 8.629 0.421 RESID 105 (V): HA 5.290 5.290 4.609 0.681 RESID 105 (V): CA 61.070 61.070 60.647 0.423 RESID 105 (V): CB 36.290 36.290 33.645 2.645 RESID 106 (R): N 124.249 124.249 127.942 -3.693 RESID 106 (R): CA 54.890 54.890 54.689 0.201 RESID 106 (R): CB 33.890 33.890 31.428 2.462 RESID 106 (R): H 9.466 9.466 8.598 0.868 RESID 107 (E): N 120.784 120.784 124.277 -3.493 RESID 107 (E): HA 4.960 4.960 4.808 0.152 RESID 107 (E): CA 54.810 54.810 54.367 0.443 RESID 107 (E): CB 33.800 33.800 33.066 0.734 RESID 107 (E): H 8.605 8.605 8.145 0.460 RESID 108 (I): N 124.182 124.182 121.981 2.201 RESID 108 (I): HA 4.780 4.780 4.341 0.439 RESID 108 (I): CA 59.050 59.050 59.942 -0.892 RESID 108 (I): CB 36.670 36.670 36.022 0.648 RESID 108 (I): H 8.732 8.732 8.922 -0.190 RESID 109 (I): N 129.631 129.631 131.019 -1.388 RESID 109 (I): HA 4.250 4.250 4.045 0.205 RESID 109 (I): CA 61.100 61.100 58.759 2.341 RESID 109 (I): CB 39.290 39.290 36.016 3.274 RESID 109 (I): H 8.903 8.903 8.195 0.708 RESID 110 (G): N 119.473 119.473 116.171 3.302 RESID 110 (G): CA 47.690 47.690 45.679 2.011 RESID 110 (G): H 9.123 9.123 8.148 0.975 RESID 111 (D): N 123.998 123.998 125.611 -1.613 RESID 111 (D): HA 4.750 4.750 4.510 0.240 RESID 111 (D): CA 54.100 54.100 54.660 -0.560 RESID 111 (D): CB 41.490 41.490 40.866 0.624 RESID 111 (D): H 8.699 8.699 8.795 -0.096 RESID 112 (E): N 118.194 118.194 116.796 1.398 RESID 112 (E): HA 5.150 5.150 4.698 0.452 RESID 112 (E): CA 55.560 55.560 54.503 1.057 RESID 112 (E): CB 33.200 33.200 33.395 -0.195 RESID 112 (E): H 7.924 7.924 7.438 0.486 RESID 113 (L): N 123.501 123.501 120.522 2.979 RESID 113 (L): HA 4.400 4.400 5.077 -0.677 RESID 113 (L): CA 54.140 54.140 53.623 0.517 RESID 113 (L): CB 42.180 42.180 44.758 -2.578 RESID 113 (L): H 7.851 7.851 8.329 -0.478 RESID 114 (V): N 127.898 127.898 125.605 2.293 RESID 114 (V): HA 4.520 4.520 4.531 -0.011 RESID 114 (V): CA 62.290 62.290 59.524 2.766 RESID 114 (V): CB 33.430 33.430 32.918 0.512 RESID 114 (V): H 9.357 9.357 8.564 0.793 RESID 115 (Q): N 130.218 130.218 130.043 0.175 RESID 115 (Q): HA 5.710 5.710 4.996 0.714 RESID 115 (Q): CA 53.930 53.930 54.887 -0.957 RESID 115 (Q): CB 30.060 30.060 31.662 -1.601 RESID 115 (Q): H 9.552 9.552 9.157 0.395 RESID 116 (T): N 121.078 121.078 119.062 2.016 RESID 116 (T): HA 5.080 5.080 5.045 0.035 RESID 116 (T): CA 61.800 61.800 61.429 0.371 RESID 116 (T): CB 70.470 70.470 69.694 0.776 RESID 116 (T): H 8.832 8.832 8.307 0.525 RESID 117 (Y): N 125.712 125.712 126.232 -0.520 RESID 117 (Y): HA 4.950 4.950 5.790 -0.840 RESID 117 (Y): CA 56.430 56.430 56.087 0.343 RESID 117 (Y): CB 42.110 42.110 41.843 0.267 RESID 117 (Y): H 9.440 9.440 9.851 -0.411 RESID 118 (V): N 120.314 120.314 119.997 0.317 RESID 118 (V): HA 5.350 5.350 5.153 0.197 RESID 118 (V): CA 62.170 62.170 60.445 1.725 RESID 118 (V): CB 34.810 34.810 36.225 -1.415 RESID 118 (V): H 9.026 9.026 9.617 -0.591 RESID 119 (Y): N 127.564 127.564 128.393 -0.829 RESID 119 (Y): HA 4.940 4.940 5.365 -0.425 RESID 119 (Y): CA 58.170 58.170 56.670 1.500 RESID 119 (Y): CB 43.490 43.490 40.199 3.291 RESID 119 (Y): H 9.041 9.041 9.358 -0.317 RESID 120 (E): N 125.533 125.533 129.096 -3.563 RESID 120 (E): HA 3.430 3.430 3.776 -0.346 RESID 120 (E): CA 56.140 56.140 57.564 -1.424 RESID 120 (E): CB 28.400 28.400 27.815 0.585 RESID 120 (E): H 9.509 9.509 8.630 0.879 RESID 121 (G): N 102.076 102.076 108.567 -6.491 RESID 121 (G): CA 45.480 45.480 45.505 -0.025 RESID 121 (G): H 8.374 8.374 8.411 -0.037 RESID 122 (V): N 123.797 123.797 123.605 0.192 RESID 122 (V): HA 4.190 4.190 4.207 -0.017 RESID 122 (V): CA 62.660 62.660 62.051 0.609 RESID 122 (V): CB 32.980 32.980 32.036 0.944 RESID 122 (V): H 8.371 8.371 7.964 0.407 RESID 123 (E): N 126.257 126.257 129.473 -3.216 RESID 123 (E): HA 5.670 5.670 5.359 0.311 RESID 123 (E): CA 54.010 54.010 55.102 -1.092 RESID 123 (E): CB 32.850 32.850 32.486 0.364 RESID 123 (E): H 8.511 8.511 8.938 -0.427 RESID 124 (A): N 126.354 126.354 129.658 -3.304 RESID 124 (A): HA 5.150 5.150 4.957 0.193 RESID 124 (A): CA 50.860 50.860 50.492 0.368 RESID 124 (A): CB 24.060 24.060 21.746 2.314 RESID 124 (A): H 9.258 9.258 9.487 -0.229 RESID 125 (K): N 115.989 115.989 122.966 -6.977 RESID 125 (K): HA 5.760 5.760 5.398 0.362 RESID 125 (K): CA 55.130 55.130 55.020 0.110 RESID 125 (K): CB 38.130 38.130 36.590 1.540 RESID 125 (K): H 8.847 8.847 8.612 0.235 RESID 126 (R): N 120.557 120.557 121.093 -0.536 RESID 126 (R): HA 4.750 4.750 4.792 -0.042 RESID 126 (R): CA 56.940 56.940 56.290 0.650 RESID 126 (R): CB 34.040 34.040 33.416 0.624 RESID 126 (R): H 9.241 9.241 9.268 -0.027 RESID 127 (I): N 122.970 122.970 126.738 -3.768 RESID 127 (I): HA 5.020 5.020 4.758 0.262 RESID 127 (I): CA 61.670 61.670 59.360 2.310 RESID 127 (I): CB 40.200 40.200 37.599 2.601 RESID 127 (I): H 8.785 8.785 8.290 0.495 RESID 128 (F): N 126.381 126.381 128.255 -1.874 RESID 128 (F): HA 5.260 5.260 4.854 0.406 RESID 128 (F): CA 56.050 56.050 56.419 -0.369 RESID 128 (F): CB 42.730 42.730 43.141 -0.411 RESID 128 (F): H 10.070 10.070 9.221 0.849 RESID 129 (K): N 118.294 118.294 121.692 -3.398 RESID 129 (K): HA 5.310 5.310 4.136 1.174 RESID 129 (K): CA 54.740 54.740 54.187 0.553 RESID 129 (K): CB 37.070 37.070 37.171 -0.101 RESID 129 (K): H 8.866 8.866 7.094 1.772 RESID 130 (K): N 123.147 123.147 119.449 3.698 RESID 130 (K): HA 4.090 4.090 4.367 -0.277 RESID 130 (K): CA 57.790 57.790 54.567 3.223 RESID 130 (K): CB 33.020 33.020 34.215 -1.195 RESID 130 (K): H 9.057 9.057 7.998 1.059 N HA C CA CB H RESID 3 (D): -1.557 0.375 ----- -0.948 -0.836 -0.802 RESID 4 (S): 2.315 -0.372 ----- 1.417 -0.068 -0.046 RESID 5 (T): -3.328 0.584 ----- -0.252 0.232 -0.526 RESID 6 (W): 0.211 -0.105 ----- 0.649 1.400 0.673 RESID 7 (K): -2.628 0.571 ----- -0.167 0.004 1.296 RESID 8 (V): 0.358 -0.812 ----- 0.440 -1.372 0.628 RESID 9 (D): -0.109 0.201 ----- -0.128 3.728 1.489 RESID 10 (R): -3.124 0.233 ----- 0.372 -0.968 0.238 RESID 11 (S): -1.178 0.596 ----- 0.453 -0.072 0.475 RESID 12 (E): 1.038 0.215 ----- -0.640 0.284 0.373 RESID 13 (N): 0.476 0.292 ----- -0.569 2.243 0.238 RESID 14 (Y): 0.506 0.432 ----- -1.204 1.326 0.173 RESID 15 (D): 0.258 -0.393 ----- 1.718 0.761 -0.324 RESID 16 (K): -0.464 -0.044 ----- -1.008 -0.728 0.304 RESID 17 (F): 3.925 -0.263 ----- 1.612 2.239 -0.425 RESID 18 (M): -0.170 -0.973 ----- 1.657 2.407 0.519 RESID 19 (E): 0.872 -0.391 ----- 1.766 0.511 0.478 RESID 20 (K): 3.272 -0.098 ----- -1.348 -0.818 0.202 RESID 21 (M): 0.621 -0.611 ----- 0.376 -0.662 -0.071 RESID 22 (G): 0.667 ----- ----- 0.376 ----- -0.264 RESID 23 (V): 0.876 -0.179 ----- 1.359 0.484 -0.458 RESID 24 (N): 3.185 -0.080 ----- -0.017 -0.839 0.181 RESID 25 (I): -1.964 -0.336 ----- 1.697 0.496 -0.098 RESID 26 (V): 1.092 0.106 ----- 0.249 0.836 -0.295 RESID 27 (K): 0.973 0.026 ----- -0.231 0.068 -1.198 RESID 28 (R): -0.491 -0.377 ----- 1.918 1.341 0.869 RESID 29 (K): -1.038 0.103 ----- -0.035 0.520 -0.637 RESID 30 (L): 4.111 -0.451 ----- 2.206 -0.197 -0.380 RESID 31 (A): -0.398 -0.047 ----- 0.925 0.515 0.826 RESID 32 (A): -2.777 1.220 ----- -0.183 0.004 -0.722 RESID 33 (H): 7.990 0.670 ----- -2.032 -0.626 0.376 RESID 34 (D): -5.839 -0.278 ----- -1.559 0.445 -0.976 RESID 35 (N): 0.251 -0.545 ----- 0.992 -0.448 1.048 RESID 36 (L): -3.520 ----- ----- 3.252 -2.169 -0.660 RESID 37 (K): -1.381 0.774 ----- 0.477 2.167 1.009 RESID 38 (L): -6.936 0.794 ----- -1.001 1.988 -0.000 RESID 39 (T): -2.024 0.630 ----- 0.551 0.246 1.003 RESID 40 (I): 2.985 0.388 ----- 1.499 -0.059 -0.149 RESID 41 (T): -1.272 -0.057 ----- 0.140 2.350 -0.031 RESID 42 (Q): 3.621 ----- ----- -2.284 2.616 0.709 RESID 43 (E): 1.729 -0.193 ----- 0.193 0.164 -0.223 RESID 44 (G): 0.185 ----- ----- 0.663 ----- 0.277 RESID 45 (N): 4.686 0.121 ----- 0.278 0.457 -0.021 RESID 46 (K): 0.431 0.196 ----- 0.401 -0.866 0.073 RESID 47 (F): 4.303 -0.100 ----- 2.742 2.025 0.226 RESID 48 (T): -4.950 0.536 ----- 0.395 1.190 -0.112 RESID 49 (V): 1.967 0.328 ----- 0.235 1.089 2.186 RESID 50 (K): -1.289 0.398 ----- 0.631 -0.072 0.498 RESID 51 (E): -0.274 -0.063 ----- -0.019 -0.442 0.368 RESID 52 (S): 2.532 ----- ----- -0.652 0.075 0.874 RESID 53 (S): -2.239 ----- ----- -0.601 2.056 0.859 RESID 54 (A): -4.774 -0.107 ----- -0.740 -0.697 0.295 RESID 55 (F): -3.382 ----- ----- ----- ----- 0.161 RESID 57 (N): 0.331 0.964 ----- 0.404 -0.918 0.056 RESID 58 (I): -2.611 0.382 ----- -0.143 0.896 0.658 RESID 59 (E): -0.041 0.344 ----- 4.283 -0.242 0.118 RESID 60 (V): 3.598 0.188 ----- 0.984 0.486 1.150 RESID 61 (V): 0.062 1.160 ----- -1.722 1.626 0.162 RESID 62 (F): -3.056 -0.018 ----- 0.173 -1.127 -0.445 RESID 63 (E): -2.588 0.579 ----- -1.408 -0.629 0.777 RESID 64 (L): -2.380 0.157 ----- 0.929 0.484 0.144 RESID 65 (G): -4.922 ----- ----- 1.339 ----- 0.823 RESID 66 (V): 3.535 -0.151 ----- 2.923 -2.409 0.206 RESID 67 (T): 11.328 -0.258 ----- 2.320 -0.465 0.667 RESID 68 (F): 3.796 0.597 ----- -1.238 1.494 1.850 RESID 69 (N): -3.843 0.397 ----- -1.714 -0.789 -0.049 RESID 70 (Y): -0.506 ----- ----- ----- ----- 0.516 RESID 73 (A): ----- -0.291 ----- -1.210 -0.770 ----- RESID 74 (D): -4.167 ----- ----- -2.972 -1.636 0.292 RESID 75 (G): 3.299 ----- ----- -0.424 ----- -0.099 RESID 76 (T): 4.429 ----- ----- 4.215 -1.724 0.025 RESID 77 (E): 5.223 ----- ----- 1.294 -0.881 -0.218 RESID 78 (L): -0.237 0.122 ----- -0.983 0.381 0.296 RESID 79 (R): ----- 0.123 ----- -0.203 0.909 ----- RESID 80 (G): 4.255 ----- ----- 1.288 ----- 0.470 RESID 81 (T): -4.862 -0.370 ----- -1.751 1.465 -0.588 RESID 82 (W): -0.431 0.772 ----- -0.628 0.885 1.225 RESID 83 (S): -3.253 0.891 ----- -0.020 0.044 1.347 RESID 84 (L): 1.401 0.331 ----- 0.310 -0.052 0.536 RESID 85 (E): 2.547 0.054 ----- 0.237 1.946 0.045 RESID 86 (G): 0.096 ----- ----- 0.822 ----- 0.358 RESID 87 (N): -0.025 -0.136 ----- 0.295 -1.077 0.084 RESID 88 (K): -0.837 0.029 ----- 0.504 -0.811 0.537 RESID 89 (L): 3.065 0.079 ----- -0.188 -0.141 0.501 RESID 90 (I): 4.472 -0.250 ----- 0.676 0.452 1.053 RESID 91 (G): 7.649 ----- ----- 1.060 ----- 1.701 RESID 92 (K): 9.702 -0.246 ----- -0.114 -3.802 -0.361 RESID 93 (F): 1.717 0.159 ----- -1.062 0.128 -0.179 RESID 94 (K): 0.353 -0.380 ----- -0.020 0.129 0.075 RESID 95 (R): -3.651 -0.242 ----- -0.598 0.269 0.118 RESID 96 (T): -1.469 -0.081 ----- -1.260 -0.226 -0.214 RESID 97 (D): -0.432 -0.065 ----- -0.440 -2.274 0.574 RESID 98 (N): 0.666 0.005 ----- -1.542 0.023 0.656 RESID 99 (G): -1.501 ----- ----- 0.124 ----- -0.307 RESID 100 (N): 0.271 0.223 ----- -0.859 -0.900 0.487 RESID 101 (E): -1.924 0.326 ----- 0.345 0.751 0.399 RESID 102 (L): -0.002 -0.293 ----- 1.253 -0.608 0.419 RESID 103 (N): -1.256 0.231 ----- -0.325 -0.655 -1.129 RESID 104 (T): 0.891 0.423 ----- -2.140 -0.084 0.421 RESID 105 (V): ----- 0.681 ----- 0.423 2.645 ----- RESID 106 (R): -3.693 ----- ----- 0.201 2.462 0.868 RESID 107 (E): -3.493 0.152 ----- 0.443 0.734 0.460 RESID 108 (I): 2.201 0.439 ----- -0.892 0.648 -0.190 RESID 109 (I): -1.388 0.205 ----- 2.341 3.274 0.708 RESID 110 (G): 3.302 ----- ----- 2.011 ----- 0.975 RESID 111 (D): -1.613 0.240 ----- -0.560 0.624 -0.096 RESID 112 (E): 1.398 0.452 ----- 1.057 -0.195 0.486 RESID 113 (L): 2.979 -0.677 ----- 0.517 -2.578 -0.478 RESID 114 (V): 2.293 -0.011 ----- 2.766 0.512 0.793 RESID 115 (Q): 0.175 0.714 ----- -0.957 -1.601 0.395 RESID 116 (T): 2.016 0.035 ----- 0.371 0.776 0.525 RESID 117 (Y): -0.520 -0.840 ----- 0.343 0.267 -0.411 RESID 118 (V): 0.317 0.197 ----- 1.725 -1.415 -0.591 RESID 119 (Y): -0.829 -0.425 ----- 1.500 3.291 -0.317 RESID 120 (E): -3.563 -0.346 ----- -1.424 0.585 0.879 RESID 121 (G): -6.491 ----- ----- -0.025 ----- -0.037 RESID 122 (V): 0.192 -0.017 ----- 0.609 0.944 0.407 RESID 123 (E): -3.216 0.311 ----- -1.092 0.364 -0.427 RESID 124 (A): -3.304 0.193 ----- 0.368 2.314 -0.229 RESID 125 (K): -6.977 0.362 ----- 0.110 1.540 0.235 RESID 126 (R): -0.536 -0.042 ----- 0.650 0.624 -0.027 RESID 127 (I): -3.768 0.262 ----- 2.310 2.601 0.495 RESID 128 (F): -1.874 0.406 ----- -0.369 -0.411 0.849 RESID 129 (K): -3.398 1.174 ----- 0.553 -0.101 1.772 RESID 130 (K): 3.698 -0.277 ----- 3.223 -1.195 1.059 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 123 Average Difference: 0.048 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 126 Average Difference: -0.098 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 124 Average Difference: -0.295 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 114 Average Difference: -0.275 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 123 Average Difference: -0.271 +/- 0.610 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 119.699 -6.632 RESID 2 (F): HA 4.440 4.440 4.874 -0.434 RESID 2 (F): CA 59.610 59.610 57.672 1.938 RESID 2 (F): CB 39.760 39.760 39.403 0.357 RESID 2 (F): H 8.270 8.270 8.254 0.016 RESID 3 (D): N 118.589 118.589 120.670 -2.081 RESID 3 (D): HA 4.890 4.890 4.420 0.470 RESID 3 (D): CA 55.030 55.030 55.560 -0.530 RESID 3 (D): CB 39.460 39.460 39.887 -0.427 RESID 3 (D): H 7.554 7.554 8.235 -0.681 RESID 4 (S): N 120.654 120.654 117.350 3.304 RESID 4 (S): HA 4.250 4.250 4.683 -0.433 RESID 4 (S): CA 59.530 59.530 58.133 1.397 RESID 4 (S): CB 65.300 65.300 65.170 0.130 RESID 4 (S): H 8.250 8.250 8.477 -0.227 RESID 5 (T): N 115.812 115.812 119.171 -3.359 RESID 5 (T): HA 5.160 5.160 4.535 0.625 RESID 5 (T): CA 63.480 63.480 63.225 0.255 RESID 5 (T): CB 69.630 69.630 69.466 0.164 RESID 5 (T): H 8.041 8.041 8.886 -0.845 RESID 6 (W): N 128.256 128.256 128.368 -0.112 RESID 6 (W): HA 5.240 5.240 5.401 -0.161 RESID 6 (W): CA 55.770 55.770 55.029 0.741 RESID 6 (W): CB 32.800 32.800 30.977 1.823 RESID 6 (W): H 9.514 9.514 9.334 0.180 RESID 7 (K): N 122.895 122.895 123.269 -0.374 RESID 7 (K): HA 5.490 5.490 5.035 0.455 RESID 7 (K): CA 54.680 54.680 54.940 -0.260 RESID 7 (K): CB 35.840 35.840 35.346 0.494 RESID 7 (K): H 9.954 9.954 8.719 1.235 RESID 8 (V): N 128.078 128.078 124.777 3.301 RESID 8 (V): HA 3.280 3.280 4.175 -0.895 RESID 8 (V): CA 64.810 64.810 63.525 1.285 RESID 8 (V): CB 31.790 31.790 32.947 -1.157 RESID 8 (V): H 8.780 8.780 7.993 0.787 RESID 9 (D): N 127.565 127.565 127.984 -0.419 RESID 9 (D): HA 4.930 4.930 4.663 0.267 RESID 9 (D): CA 55.750 55.750 55.972 -0.222 RESID 9 (D): CB 46.830 46.830 42.981 3.849 RESID 9 (D): H 9.712 9.712 8.319 1.393 RESID 10 (R): N 112.578 112.578 117.940 -5.362 RESID 10 (R): HA 4.740 4.740 4.605 0.135 RESID 10 (R): CA 55.200 55.200 55.220 -0.020 RESID 10 (R): CB 31.470 31.470 32.441 -0.971 RESID 10 (R): H 7.823 7.823 7.597 0.226 RESID 11 (S): N 113.123 113.123 115.254 -2.131 RESID 11 (S): HA 5.270 5.270 4.690 0.580 RESID 11 (S): CA 57.490 57.490 56.997 0.493 RESID 11 (S): CB 66.620 66.620 66.275 0.346 RESID 11 (S): H 8.602 8.602 8.294 0.308 RESID 12 (E): N 121.867 121.867 121.649 0.218 RESID 12 (E): HA 4.760 4.760 4.589 0.171 RESID 12 (E): CA 55.420 55.420 55.836 -0.416 RESID 12 (E): CB 33.060 33.060 32.657 0.403 RESID 12 (E): H 9.447 9.447 9.088 0.359 RESID 13 (N): N 121.822 121.822 122.282 -0.460 RESID 13 (N): HA 4.720 4.720 4.366 0.354 RESID 13 (N): CA 54.200 54.200 54.839 -0.639 RESID 13 (N): CB 39.870 39.870 38.085 1.785 RESID 13 (N): H 9.350 9.350 9.099 0.251 RESID 14 (Y): N 120.082 120.082 118.414 1.668 RESID 14 (Y): HA 4.290 4.290 3.903 0.387 RESID 14 (Y): CA 60.700 60.700 61.183 -0.483 RESID 14 (Y): CB 39.620 39.620 38.164 1.456 RESID 14 (Y): H 8.357 8.357 8.403 -0.046 RESID 15 (D): N 118.245 118.245 117.840 0.405 RESID 15 (D): HA 4.060 4.060 4.352 -0.292 RESID 15 (D): CA 58.620 58.620 57.317 1.303 RESID 15 (D): CB 41.140 41.140 40.519 0.621 RESID 15 (D): H 8.562 8.562 8.760 -0.198 RESID 16 (K): N 118.806 118.806 119.503 -0.697 RESID 16 (K): HA 4.050 4.050 4.136 -0.086 RESID 16 (K): CA 58.610 58.610 59.528 -0.918 RESID 16 (K): CB 31.550 31.550 32.483 -0.933 RESID 16 (K): H 7.801 7.801 7.827 -0.026 RESID 17 (F): N 120.733 120.733 116.111 4.622 RESID 17 (F): HA 4.020 4.020 4.397 -0.377 RESID 17 (F): CA 61.620 61.620 59.809 1.810 RESID 17 (F): CB 40.250 40.250 38.298 1.952 RESID 17 (F): H 7.543 7.543 8.141 -0.598 RESID 18 (M): N 117.590 117.590 118.638 -1.048 RESID 18 (M): HA 3.210 3.210 4.116 -0.906 RESID 18 (M): CA 59.860 59.860 59.111 0.749 RESID 18 (M): CB 34.110 34.110 32.310 1.800 RESID 18 (M): H 8.063 8.063 7.610 0.453 RESID 19 (E): N 120.480 120.480 119.233 1.247 RESID 19 (E): HA 3.830 3.830 4.229 -0.399 RESID 19 (E): CA 60.040 60.040 58.290 1.750 RESID 19 (E): CB 29.790 29.790 29.273 0.517 RESID 19 (E): H 8.430 8.430 8.040 0.390 RESID 20 (K): N 122.631 122.631 118.795 3.836 RESID 20 (K): HA 4.070 4.070 4.136 -0.066 RESID 20 (K): CA 57.400 57.400 58.413 -1.013 RESID 20 (K): CB 31.940 31.940 32.532 -0.592 RESID 20 (K): H 8.080 8.080 8.079 0.001 RESID 21 (M): N 114.794 114.794 116.230 -1.436 RESID 21 (M): HA 3.810 3.810 4.170 -0.360 RESID 21 (M): CA 56.310 56.310 56.179 0.131 RESID 21 (M): CB 32.729 32.729 33.068 -0.339 RESID 21 (M): H 7.554 7.554 7.550 0.004 RESID 22 (G): N 107.423 107.423 107.382 0.041 RESID 22 (G): CA 45.310 45.310 45.211 0.099 RESID 22 (G): H 7.718 7.718 7.898 -0.180 RESID 23 (V): N 121.380 121.380 116.350 5.030 RESID 23 (V): HA 3.770 3.770 4.377 -0.607 RESID 23 (V): CA 62.650 62.650 59.934 2.716 RESID 23 (V): CB 32.060 32.060 33.920 -1.860 RESID 23 (V): H 7.491 7.491 7.613 -0.122 RESID 24 (N): N 127.861 127.861 117.545 10.316 RESID 24 (N): HA 4.430 4.430 4.809 -0.379 RESID 24 (N): CA 54.090 54.090 51.481 2.609 RESID 24 (N): CB 39.330 39.330 38.818 0.512 RESID 24 (N): H 8.780 8.780 8.136 0.644 RESID 25 (I): N 121.002 121.002 124.148 -3.146 RESID 25 (I): HA 3.660 3.660 3.695 -0.035 RESID 25 (I): CA 65.350 65.350 63.505 1.845 RESID 25 (I): CB 38.910 38.910 37.879 1.031 RESID 25 (I): H 8.494 8.494 8.915 -0.421 RESID 26 (V): N 121.014 121.014 118.930 2.084 RESID 26 (V): HA 3.680 3.680 3.636 0.044 RESID 26 (V): CA 66.080 66.080 66.150 -0.070 RESID 26 (V): CB 31.930 31.930 31.016 0.914 RESID 26 (V): H 7.569 7.569 8.177 -0.608 RESID 27 (K): N 118.674 118.674 116.604 2.070 RESID 27 (K): HA 4.140 4.140 4.162 -0.022 RESID 27 (K): CA 58.240 58.240 57.762 0.478 RESID 27 (K): CB 32.610 32.610 32.179 0.431 RESID 27 (K): H 7.729 7.729 7.466 0.263 RESID 28 (R): N 119.667 119.667 120.567 -0.900 RESID 28 (R): HA 3.740 3.740 3.954 -0.214 RESID 28 (R): CA 60.040 60.040 58.362 1.678 RESID 28 (R): CB 30.760 30.760 29.751 1.009 RESID 28 (R): H 8.418 8.418 8.199 0.219 RESID 29 (K): N 118.502 118.502 119.068 -0.566 RESID 29 (K): HA 4.040 4.040 3.909 0.131 RESID 29 (K): CA 59.460 59.460 59.599 -0.139 RESID 29 (K): CB 32.440 32.440 32.186 0.254 RESID 29 (K): H 7.611 7.611 7.983 -0.372 RESID 30 (L): N 119.200 119.200 115.728 3.472 RESID 30 (L): HA 4.170 4.170 4.405 -0.235 RESID 30 (L): CA 57.560 57.560 55.042 2.518 RESID 30 (L): CB 42.320 42.320 42.605 -0.285 RESID 30 (L): H 7.292 7.292 7.372 -0.080 RESID 31 (A): N 120.380 120.380 120.934 -0.554 RESID 31 (A): HA 4.080 4.080 4.241 -0.161 RESID 31 (A): CA 54.370 54.370 52.635 1.735 RESID 31 (A): CB 19.300 19.300 18.591 0.709 RESID 31 (A): H 8.257 8.257 7.297 0.960 RESID 32 (A): N 117.152 117.152 121.068 -3.916 RESID 32 (A): HA 4.130 4.130 3.308 0.822 RESID 32 (A): CA 54.060 54.060 53.960 0.100 RESID 32 (A): CB 18.710 18.710 18.831 -0.121 RESID 32 (A): H 7.320 7.320 7.927 -0.607 RESID 33 (H): N 115.869 115.869 108.016 7.853 RESID 33 (H): HA 5.000 5.000 4.441 0.559 RESID 33 (H): CA 54.200 54.200 56.168 -1.968 RESID 33 (H): CB 28.310 28.310 28.709 -0.399 RESID 33 (H): H 7.675 7.675 7.764 -0.089 RESID 34 (D): N 117.892 117.892 122.936 -5.044 RESID 34 (D): HA 4.200 4.200 4.527 -0.327 RESID 34 (D): CA 54.450 54.450 57.412 -2.962 RESID 34 (D): CB 40.740 40.740 40.882 -0.142 RESID 34 (D): H 7.430 7.430 8.519 -1.089 RESID 35 (N): N 118.996 118.996 116.493 2.503 RESID 35 (N): HA 4.310 4.310 4.899 -0.589 RESID 35 (N): CA 53.650 53.650 52.187 1.463 RESID 35 (N): CB 37.760 37.760 38.183 -0.423 RESID 35 (N): H 9.086 9.086 8.408 0.678 RESID 36 (L): N 118.708 118.708 123.016 -4.308 RESID 36 (L): CA 57.330 57.330 54.216 3.114 RESID 36 (L): CB 42.810 42.810 43.416 -0.605 RESID 36 (L): H 6.914 6.914 7.240 -0.326 RESID 37 (K): N 126.148 126.148 128.587 -2.439 RESID 37 (K): HA 5.650 5.650 4.904 0.746 RESID 37 (K): CA 55.170 55.170 54.491 0.679 RESID 37 (K): CB 36.200 36.200 33.718 2.482 RESID 37 (K): H 9.246 9.246 8.187 1.059 RESID 38 (L): N 122.300 122.300 128.806 -6.506 RESID 38 (L): HA 5.550 5.550 4.817 0.733 RESID 38 (L): CA 52.870 52.870 54.014 -1.144 RESID 38 (L): CB 46.720 46.720 45.539 1.181 RESID 38 (L): H 9.324 9.324 9.326 -0.002 RESID 39 (T): N 120.586 120.586 121.138 -0.552 RESID 39 (T): HA 5.280 5.280 5.107 0.173 RESID 39 (T): CA 62.950 62.950 61.169 1.781 RESID 39 (T): CB 70.590 70.590 71.880 -1.290 RESID 39 (T): H 9.191 9.191 7.766 1.425 RESID 40 (I): N 128.371 128.371 123.203 5.168 RESID 40 (I): HA 4.860 4.860 4.706 0.154 RESID 40 (I): CA 61.570 61.570 60.234 1.335 RESID 40 (I): CB 40.060 40.060 41.047 -0.987 RESID 40 (I): H 8.531 8.531 8.971 -0.440 RESID 41 (T): N 120.285 120.285 121.551 -1.266 RESID 41 (T): HA 4.510 4.510 4.606 -0.096 RESID 41 (T): CA 60.930 60.930 59.657 1.273 RESID 41 (T): CB 71.450 71.450 70.650 0.800 RESID 41 (T): H 8.624 8.624 8.684 -0.060 RESID 42 (Q): N 126.369 126.369 120.288 6.081 RESID 42 (Q): CA 54.400 54.400 55.333 -0.933 RESID 42 (Q): CB 30.560 30.560 31.659 -1.099 RESID 42 (Q): H 9.050 9.050 8.383 0.667 RESID 43 (E): N 128.036 128.036 125.632 2.404 RESID 43 (E): HA 4.400 4.400 4.651 -0.251 RESID 43 (E): CA 55.020 55.020 56.141 -1.121 RESID 43 (E): CB 31.630 31.630 31.166 0.464 RESID 43 (E): H 8.807 8.807 8.653 0.154 RESID 44 (G): N 117.000 117.000 114.783 2.217 RESID 44 (G): CA 47.460 47.460 46.288 1.172 RESID 44 (G): H 9.060 9.060 8.658 0.402 RESID 45 (N): N 124.910 124.910 119.875 5.035 RESID 45 (N): HA 4.830 4.830 4.507 0.323 RESID 45 (N): CA 53.040 53.040 52.818 0.222 RESID 45 (N): CB 39.050 39.050 38.297 0.753 RESID 45 (N): H 8.769 8.769 8.549 0.220 RESID 46 (K): N 120.293 120.293 121.171 -0.878 RESID 46 (K): HA 4.890 4.890 4.633 0.257 RESID 46 (K): CA 55.760 55.760 54.632 1.128 RESID 46 (K): CB 34.610 34.610 34.327 0.283 RESID 46 (K): H 7.873 7.873 7.639 0.234 RESID 47 (F): N 127.531 127.531 122.306 5.225 RESID 47 (F): HA 4.700 4.700 4.869 -0.169 RESID 47 (F): CA 56.450 56.450 54.202 2.248 RESID 47 (F): CB 43.050 43.050 41.868 1.182 RESID 47 (F): H 9.130 9.130 9.278 -0.148 RESID 48 (T): N 115.162 115.162 119.029 -3.867 RESID 48 (T): HA 4.770 4.770 4.688 0.082 RESID 48 (T): CA 62.090 62.090 61.664 0.425 RESID 48 (T): CB 70.280 70.280 69.567 0.713 RESID 48 (T): H 8.318 8.318 8.164 0.154 RESID 49 (V): N 127.272 127.272 123.797 3.475 RESID 49 (V): HA 4.840 4.840 4.720 0.120 RESID 49 (V): CA 61.110 61.110 60.201 0.909 RESID 49 (V): CB 34.330 34.330 31.647 2.683 RESID 49 (V): H 9.580 9.580 9.020 0.560 RESID 50 (K): N 127.439 127.439 128.022 -0.583 RESID 50 (K): HA 4.993 4.993 4.415 0.578 RESID 50 (K): CA 55.500 55.500 55.428 0.072 RESID 50 (K): CB 33.320 33.320 33.123 0.197 RESID 50 (K): H 9.175 9.175 8.541 0.634 RESID 51 (E): N 128.140 128.140 126.758 1.382 RESID 51 (E): HA 5.090 5.090 4.977 0.113 RESID 51 (E): CA 55.160 55.160 55.567 -0.407 RESID 51 (E): CB 31.450 31.450 31.646 -0.196 RESID 51 (E): H 9.173 9.173 8.165 1.008 RESID 52 (S): N 120.997 120.997 120.176 0.821 RESID 52 (S): CA 56.630 56.630 58.052 -1.422 RESID 52 (S): CB 65.290 65.290 64.601 0.689 RESID 52 (S): H 9.015 9.015 8.281 0.734 RESID 53 (S): N 117.567 117.567 121.606 -4.039 RESID 53 (S): CA 56.780 56.780 57.056 -0.276 RESID 53 (S): CB 68.320 68.320 66.639 1.681 RESID 53 (S): H 9.013 9.013 7.947 1.066 RESID 54 (A): N 119.830 119.830 126.437 -6.607 RESID 54 (A): HA 4.030 4.030 3.933 0.097 RESID 54 (A): CA 54.030 54.030 54.641 -0.611 RESID 54 (A): CB 18.380 18.380 18.262 0.118 RESID 54 (A): H 9.009 9.009 8.780 0.229 RESID 55 (F): N 112.640 112.640 116.145 -3.505 RESID 55 (F): H 8.050 8.050 7.164 0.886 RESID 57 (N): N 119.170 119.170 117.625 1.545 RESID 57 (N): HA 5.840 5.840 4.951 0.889 RESID 57 (N): CA 53.190 53.190 52.598 0.592 RESID 57 (N): CB 40.990 40.990 40.764 0.226 RESID 57 (N): H 8.487 8.487 8.365 0.122 RESID 58 (I): N 117.653 117.653 123.363 -5.710 RESID 58 (I): HA 4.860 4.860 4.424 0.436 RESID 58 (I): CA 60.150 60.150 60.212 -0.062 RESID 58 (I): CB 43.590 43.590 41.509 2.081 RESID 58 (I): H 8.803 8.803 8.625 0.178 RESID 59 (E): N 123.376 123.376 124.700 -1.324 RESID 59 (E): HA 5.260 5.260 4.946 0.314 RESID 59 (E): CA 60.170 60.170 55.423 4.747 RESID 59 (E): CB 32.900 32.900 33.514 -0.613 RESID 59 (E): H 8.519 8.519 8.284 0.235 RESID 60 (V): N 127.157 127.157 118.862 8.295 RESID 60 (V): HA 4.460 4.460 4.206 0.254 RESID 60 (V): CA 61.730 61.730 60.897 0.833 RESID 60 (V): CB 35.030 35.030 36.408 -1.378 RESID 60 (V): H 9.227 9.227 8.685 0.542 RESID 61 (V): N 125.109 125.109 121.689 3.420 RESID 61 (V): HA 5.160 5.160 5.043 0.117 RESID 61 (V): CA 60.350 60.350 60.650 -0.300 RESID 61 (V): CB 34.600 34.600 35.608 -1.008 RESID 61 (V): H 8.179 8.179 8.143 0.036 RESID 62 (F): N 121.713 121.713 118.907 2.806 RESID 62 (F): HA 4.840 4.840 5.048 -0.208 RESID 62 (F): CA 55.320 55.320 54.214 1.106 RESID 62 (F): CB 41.060 41.060 39.970 1.090 RESID 62 (F): H 8.432 8.432 9.352 -0.920 RESID 63 (E): N 119.775 119.775 123.405 -3.630 RESID 63 (E): HA 5.330 5.330 4.726 0.604 RESID 63 (E): CA 53.700 53.700 53.574 0.126 RESID 63 (E): CB 32.720 32.720 33.307 -0.587 RESID 63 (E): H 9.386 9.386 8.862 0.524 RESID 64 (L): N 124.568 124.568 125.415 -0.847 RESID 64 (L): HA 4.530 4.530 4.026 0.504 RESID 64 (L): CA 56.770 56.770 56.164 0.606 RESID 64 (L): CB 41.390 41.390 40.215 1.175 RESID 64 (L): H 8.834 8.834 8.097 0.737 RESID 65 (G): N 108.336 108.336 112.206 -3.870 RESID 65 (G): CA 46.210 46.210 44.837 1.373 RESID 65 (G): H 9.299 9.299 8.914 0.385 RESID 66 (V): N 121.972 121.972 120.304 1.668 RESID 66 (V): HA 4.380 4.380 4.326 0.054 RESID 66 (V): CA 62.660 62.660 60.467 2.193 RESID 66 (V): CB 32.900 32.900 34.501 -1.601 RESID 66 (V): H 7.905 7.905 8.001 -0.096 RESID 67 (T): N 129.168 129.168 122.440 6.728 RESID 67 (T): HA 4.390 4.390 4.262 0.128 RESID 67 (T): CA 64.580 64.580 64.416 0.164 RESID 67 (T): CB 69.140 69.140 69.336 -0.196 RESID 67 (T): H 8.784 8.784 8.433 0.351 RESID 68 (F): N 126.387 126.387 125.227 1.160 RESID 68 (F): HA 5.120 5.120 4.530 0.590 RESID 68 (F): CA 56.240 56.240 56.046 0.194 RESID 68 (F): CB 41.980 41.980 40.711 1.270 RESID 68 (F): H 9.687 9.687 8.581 1.106 RESID 69 (N): N 116.298 116.298 122.005 -5.707 RESID 69 (N): HA 5.340 5.340 4.897 0.443 RESID 69 (N): CA 51.630 51.630 52.541 -0.911 RESID 69 (N): CB 40.640 40.640 40.470 0.170 RESID 69 (N): H 8.370 8.370 8.759 -0.389 RESID 70 (Y): N 120.913 120.913 120.649 0.264 RESID 70 (Y): H 8.655 8.655 8.117 0.538 RESID 73 (A): HA 3.760 3.760 4.075 -0.315 RESID 73 (A): CA 53.600 53.600 54.729 -1.129 RESID 73 (A): CB 17.960 17.960 18.771 -0.811 RESID 74 (D): N 113.641 113.641 117.316 -3.675 RESID 74 (D): CA 52.960 52.960 54.210 -1.250 RESID 74 (D): CB 39.210 39.210 40.074 -0.864 RESID 74 (D): H 8.575 8.575 8.152 0.423 RESID 75 (G): N 107.874 107.874 106.878 0.996 RESID 75 (G): CA 44.800 44.800 45.086 -0.286 RESID 75 (G): H 7.745 7.745 8.018 -0.273 RESID 76 (T): N 119.192 119.192 113.826 5.366 RESID 76 (T): CA 64.980 64.980 64.748 0.232 RESID 76 (T): CB 68.240 68.240 69.135 -0.895 RESID 76 (T): H 7.724 7.724 7.708 0.016 RESID 77 (E): N 128.678 128.678 122.490 6.188 RESID 77 (E): CA 56.450 56.450 55.723 0.727 RESID 77 (E): CB 31.500 31.500 31.422 0.078 RESID 77 (E): H 8.468 8.468 8.600 -0.132 RESID 78 (L): N 124.431 124.431 126.520 -2.089 RESID 78 (L): HA 5.130 5.130 4.980 0.150 RESID 78 (L): CA 53.230 53.230 54.036 -0.806 RESID 78 (L): CB 45.400 45.400 44.556 0.844 RESID 78 (L): H 8.875 8.875 8.767 0.108 RESID 79 (R): HA 5.390 5.390 5.258 0.132 RESID 79 (R): CA 54.560 54.560 54.509 0.051 RESID 79 (R): CB 33.860 33.860 33.610 0.250 RESID 80 (G): N 115.450 115.450 111.869 3.581 RESID 80 (G): CA 46.730 46.730 45.013 1.718 RESID 80 (G): H 9.026 9.026 8.130 0.896 RESID 81 (T): N 106.379 106.379 111.024 -4.645 RESID 81 (T): HA 4.680 4.680 4.645 0.035 RESID 81 (T): CA 59.010 59.010 60.781 -1.771 RESID 81 (T): CB 73.140 73.140 71.420 1.720 RESID 81 (T): H 6.937 6.937 7.851 -0.914 RESID 82 (W): N 120.025 120.025 124.386 -4.361 RESID 82 (W): HA 5.350 5.350 4.759 0.591 RESID 82 (W): CA 56.400 56.400 56.563 -0.163 RESID 82 (W): CB 33.630 33.630 32.521 1.109 RESID 82 (W): H 9.126 9.126 8.269 0.857 RESID 83 (S): N 115.180 115.180 119.228 -4.048 RESID 83 (S): HA 5.490 5.490 4.559 0.931 RESID 83 (S): CA 57.080 57.080 56.991 0.089 RESID 83 (S): CB 65.680 65.680 65.707 -0.027 RESID 83 (S): H 9.045 9.045 7.905 1.140 RESID 84 (L): N 125.420 125.420 123.960 1.460 RESID 84 (L): HA 5.200 5.200 4.754 0.446 RESID 84 (L): CA 54.600 54.600 54.297 0.303 RESID 84 (L): CB 45.130 45.130 45.223 -0.093 RESID 84 (L): H 8.889 8.889 8.361 0.528 RESID 85 (E): N 127.397 127.397 124.986 2.411 RESID 85 (E): HA 4.610 4.610 4.559 0.051 RESID 85 (E): CA 55.310 55.310 55.214 0.096 RESID 85 (E): CB 31.470 31.470 30.390 1.079 RESID 85 (E): H 8.964 8.964 8.932 0.032 RESID 86 (G): N 117.395 117.395 116.489 0.906 RESID 86 (G): CA 47.580 47.580 46.906 0.674 RESID 86 (G): H 9.039 9.039 8.810 0.229 RESID 87 (N): N 122.457 122.457 123.576 -1.119 RESID 87 (N): HA 4.820 4.820 5.010 -0.190 RESID 87 (N): CA 53.170 53.170 52.772 0.398 RESID 87 (N): CB 38.800 38.800 39.559 -0.760 RESID 87 (N): H 8.765 8.765 8.694 0.071 RESID 88 (K): N 117.971 117.971 117.833 0.138 RESID 88 (K): HA 4.960 4.960 5.069 -0.109 RESID 88 (K): CA 56.000 56.000 54.579 1.421 RESID 88 (K): CB 35.580 35.580 35.766 -0.186 RESID 88 (K): H 7.986 7.986 7.511 0.475 RESID 89 (L): N 122.876 122.876 119.033 3.843 RESID 89 (L): HA 5.010 5.010 4.801 0.209 RESID 89 (L): CA 53.450 53.450 53.502 -0.052 RESID 89 (L): CB 43.856 43.856 44.097 -0.241 RESID 89 (L): H 8.622 8.622 8.313 0.309 RESID 90 (I): N 124.780 124.780 120.307 4.473 RESID 90 (I): HA 4.600 4.600 4.824 -0.224 RESID 90 (I): CA 60.250 60.250 59.752 0.499 RESID 90 (I): CB 38.760 38.760 38.455 0.305 RESID 90 (I): H 9.589 9.589 8.588 1.001 RESID 91 (G): N 121.700 121.700 114.169 7.531 RESID 91 (G): CA 44.680 44.680 43.788 0.892 RESID 91 (G): H 9.620 9.620 8.116 1.504 RESID 92 (K): N 127.600 127.600 118.532 9.068 RESID 92 (K): HA 4.710 4.710 5.165 -0.455 RESID 92 (K): CA 55.450 55.450 55.547 -0.097 RESID 92 (K): CB 33.530 33.530 37.277 -3.747 RESID 92 (K): H 7.730 7.730 7.983 -0.253 RESID 93 (F): N 122.003 122.003 119.596 2.407 RESID 93 (F): HA 5.200 5.200 4.932 0.268 RESID 93 (F): CA 55.960 55.960 56.594 -0.634 RESID 93 (F): CB 44.350 44.350 44.433 -0.083 RESID 93 (F): H 8.443 8.443 9.022 -0.579 RESID 94 (K): N 119.319 119.319 119.524 -0.205 RESID 94 (K): HA 5.050 5.050 5.431 -0.381 RESID 94 (K): CA 55.150 55.150 55.284 -0.134 RESID 94 (K): CB 36.180 36.180 35.676 0.504 RESID 94 (K): H 8.803 8.803 8.673 0.130 RESID 95 (R): N 122.142 122.142 127.529 -5.387 RESID 95 (R): HA 4.760 4.760 5.114 -0.354 RESID 95 (R): CA 56.030 56.030 56.589 -0.559 RESID 95 (R): CB 31.720 31.720 31.169 0.551 RESID 95 (R): H 8.738 8.738 8.526 0.212 RESID 96 (T): N 117.210 117.210 119.419 -2.209 RESID 96 (T): HA 4.060 4.060 4.122 -0.062 RESID 96 (T): CA 64.140 64.140 65.762 -1.622 RESID 96 (T): CB 68.570 68.570 68.597 -0.026 RESID 96 (T): H 8.520 8.520 8.434 0.086 RESID 97 (D): N 120.647 120.647 119.937 0.710 RESID 97 (D): HA 4.330 4.330 4.439 -0.109 RESID 97 (D): CA 56.200 56.200 56.265 -0.065 RESID 97 (D): CB 38.860 38.860 41.159 -2.299 RESID 97 (D): H 8.932 8.932 8.450 0.482 RESID 98 (N): N 116.362 116.362 115.396 0.966 RESID 98 (N): HA 4.750 4.750 4.728 0.022 RESID 98 (N): CA 51.640 51.640 53.275 -1.635 RESID 98 (N): CB 39.340 39.340 39.552 -0.212 RESID 98 (N): H 8.614 8.614 7.635 0.979 RESID 99 (G): N 107.794 107.794 109.613 -1.819 RESID 99 (G): CA 46.300 46.300 46.278 0.022 RESID 99 (G): H 7.811 7.811 8.527 -0.716 RESID 100 (N): N 118.972 118.972 118.949 0.023 RESID 100 (N): HA 4.690 4.690 4.765 -0.075 RESID 100 (N): CA 53.210 53.210 52.596 0.614 RESID 100 (N): CB 38.970 38.970 39.709 -0.739 RESID 100 (N): H 8.416 8.416 7.855 0.561 RESID 101 (E): N 119.642 119.642 122.444 -2.802 RESID 101 (E): HA 4.790 4.790 4.284 0.506 RESID 101 (E): CA 57.020 57.020 57.712 -0.692 RESID 101 (E): CB 31.970 31.970 30.452 1.518 RESID 101 (E): H 8.730 8.730 8.424 0.306 RESID 102 (L): N 125.033 125.033 126.853 -1.820 RESID 102 (L): HA 5.200 5.200 5.423 -0.223 RESID 102 (L): CA 55.260 55.260 54.132 1.128 RESID 102 (L): CB 45.870 45.870 45.934 -0.064 RESID 102 (L): H 8.908 8.908 8.085 0.823 RESID 103 (N): N 123.919 123.919 126.139 -2.220 RESID 103 (N): HA 5.670 5.670 5.426 0.244 RESID 103 (N): CA 52.150 52.150 51.730 0.420 RESID 103 (N): CB 41.970 41.970 41.483 0.486 RESID 103 (N): H 8.452 8.452 9.632 -1.180 RESID 104 (T): N 117.100 117.100 113.248 3.852 RESID 104 (T): HA 5.530 5.530 4.810 0.720 RESID 104 (T): CA 58.550 58.550 61.247 -2.697 RESID 104 (T): CB 70.450 70.450 70.316 0.134 RESID 104 (T): H 9.050 9.050 8.721 0.329 RESID 105 (V): HA 5.290 5.290 4.294 0.996 RESID 105 (V): CA 61.070 61.070 61.040 0.030 RESID 105 (V): CB 36.290 36.290 34.661 1.629 RESID 106 (R): N 124.249 124.249 128.428 -4.179 RESID 106 (R): CA 54.890 54.890 54.375 0.515 RESID 106 (R): CB 33.890 33.890 33.205 0.685 RESID 106 (R): H 9.466 9.466 8.898 0.568 RESID 107 (E): N 120.784 120.784 127.021 -6.237 RESID 107 (E): HA 4.960 4.960 4.771 0.189 RESID 107 (E): CA 54.810 54.810 54.094 0.716 RESID 107 (E): CB 33.800 33.800 33.370 0.430 RESID 107 (E): H 8.605 8.605 8.294 0.311 RESID 108 (I): N 124.182 124.182 122.256 1.926 RESID 108 (I): HA 4.780 4.780 4.319 0.461 RESID 108 (I): CA 59.050 59.050 60.062 -1.012 RESID 108 (I): CB 36.670 36.670 36.421 0.249 RESID 108 (I): H 8.732 8.732 8.746 -0.014 RESID 109 (I): N 129.631 129.631 131.113 -1.482 RESID 109 (I): HA 4.250 4.250 4.045 0.205 RESID 109 (I): CA 61.100 61.100 58.678 2.422 RESID 109 (I): CB 39.290 39.290 36.005 3.285 RESID 109 (I): H 8.903 8.903 8.210 0.693 RESID 110 (G): N 119.473 119.473 115.322 4.151 RESID 110 (G): CA 47.690 47.690 45.763 1.927 RESID 110 (G): H 9.123 9.123 7.936 1.187 RESID 111 (D): N 123.998 123.998 126.045 -2.047 RESID 111 (D): HA 4.750 4.750 4.594 0.156 RESID 111 (D): CA 54.100 54.100 54.704 -0.604 RESID 111 (D): CB 41.490 41.490 41.031 0.459 RESID 111 (D): H 8.699 8.699 8.642 0.057 RESID 112 (E): N 118.194 118.194 115.243 2.951 RESID 112 (E): HA 5.150 5.150 4.692 0.458 RESID 112 (E): CA 55.560 55.560 54.149 1.411 RESID 112 (E): CB 33.200 33.200 33.286 -0.086 RESID 112 (E): H 7.924 7.924 7.418 0.506 RESID 113 (L): N 123.501 123.501 119.914 3.587 RESID 113 (L): HA 4.400 4.400 5.144 -0.744 RESID 113 (L): CA 54.140 54.140 53.655 0.485 RESID 113 (L): CB 42.180 42.180 45.752 -3.572 RESID 113 (L): H 7.851 7.851 8.345 -0.494 RESID 114 (V): N 127.898 127.898 123.746 4.152 RESID 114 (V): HA 4.520 4.520 4.539 -0.019 RESID 114 (V): CA 62.290 62.290 59.972 2.318 RESID 114 (V): CB 33.430 33.430 33.204 0.226 RESID 114 (V): H 9.357 9.357 8.786 0.571 RESID 115 (Q): N 130.218 130.218 129.586 0.632 RESID 115 (Q): HA 5.710 5.710 5.061 0.649 RESID 115 (Q): CA 53.930 53.930 54.745 -0.815 RESID 115 (Q): CB 30.060 30.060 31.220 -1.160 RESID 115 (Q): H 9.552 9.552 9.072 0.480 RESID 116 (T): N 121.078 121.078 118.202 2.876 RESID 116 (T): HA 5.080 5.080 4.948 0.132 RESID 116 (T): CA 61.800 61.800 61.419 0.381 RESID 116 (T): CB 70.470 70.470 69.972 0.498 RESID 116 (T): H 8.832 8.832 8.873 -0.041 RESID 117 (Y): N 125.712 125.712 126.093 -0.381 RESID 117 (Y): HA 4.950 4.950 5.590 -0.640 RESID 117 (Y): CA 56.430 56.430 56.228 0.202 RESID 117 (Y): CB 42.110 42.110 41.975 0.135 RESID 117 (Y): H 9.440 9.440 9.658 -0.218 RESID 118 (V): N 120.314 120.314 119.309 1.005 RESID 118 (V): HA 5.350 5.350 5.330 0.020 RESID 118 (V): CA 62.170 62.170 60.947 1.223 RESID 118 (V): CB 34.810 34.810 36.025 -1.215 RESID 118 (V): H 9.026 9.026 9.523 -0.497 RESID 119 (Y): N 127.564 127.564 128.210 -0.646 RESID 119 (Y): HA 4.940 4.940 5.399 -0.459 RESID 119 (Y): CA 58.170 58.170 56.822 1.348 RESID 119 (Y): CB 43.490 43.490 40.294 3.196 RESID 119 (Y): H 9.041 9.041 9.282 -0.241 RESID 120 (E): N 125.533 125.533 128.230 -2.697 RESID 120 (E): HA 3.430 3.430 3.702 -0.272 RESID 120 (E): CA 56.140 56.140 57.508 -1.368 RESID 120 (E): CB 28.400 28.400 28.176 0.224 RESID 120 (E): H 9.509 9.509 8.655 0.854 RESID 121 (G): N 102.076 102.076 107.728 -5.652 RESID 121 (G): CA 45.480 45.480 45.886 -0.406 RESID 121 (G): H 8.374 8.374 8.447 -0.073 RESID 122 (V): N 123.797 123.797 123.427 0.370 RESID 122 (V): HA 4.190 4.190 4.275 -0.085 RESID 122 (V): CA 62.660 62.660 60.960 1.700 RESID 122 (V): CB 32.980 32.980 32.548 0.432 RESID 122 (V): H 8.371 8.371 7.374 0.997 RESID 123 (E): N 126.257 126.257 129.354 -3.097 RESID 123 (E): HA 5.670 5.670 5.321 0.349 RESID 123 (E): CA 54.010 54.010 55.146 -1.136 RESID 123 (E): CB 32.850 32.850 32.221 0.629 RESID 123 (E): H 8.511 8.511 8.866 -0.355 RESID 124 (A): N 126.354 126.354 129.696 -3.342 RESID 124 (A): HA 5.150 5.150 4.797 0.353 RESID 124 (A): CA 50.860 50.860 50.617 0.243 RESID 124 (A): CB 24.060 24.060 21.939 2.121 RESID 124 (A): H 9.258 9.258 9.313 -0.055 RESID 125 (K): N 115.989 115.989 122.703 -6.714 RESID 125 (K): HA 5.760 5.760 5.380 0.380 RESID 125 (K): CA 55.130 55.130 54.758 0.372 RESID 125 (K): CB 38.130 38.130 36.242 1.888 RESID 125 (K): H 8.847 8.847 8.702 0.145 RESID 126 (R): N 120.557 120.557 120.681 -0.124 RESID 126 (R): HA 4.750 4.750 4.756 -0.006 RESID 126 (R): CA 56.940 56.940 56.330 0.610 RESID 126 (R): CB 34.040 34.040 33.399 0.641 RESID 126 (R): H 9.241 9.241 9.095 0.146 RESID 127 (I): N 122.970 122.970 126.686 -3.716 RESID 127 (I): HA 5.020 5.020 4.681 0.339 RESID 127 (I): CA 61.670 61.670 59.964 1.706 RESID 127 (I): CB 40.200 40.200 37.543 2.657 RESID 127 (I): H 8.785 8.785 8.318 0.467 RESID 128 (F): N 126.381 126.381 128.311 -1.930 RESID 128 (F): HA 5.260 5.260 4.846 0.414 RESID 128 (F): CA 56.050 56.050 56.356 -0.306 RESID 128 (F): CB 42.730 42.730 43.255 -0.525 RESID 128 (F): H 10.070 10.070 9.333 0.737 RESID 129 (K): N 118.294 118.294 121.754 -3.460 RESID 129 (K): HA 5.310 5.310 4.186 1.124 RESID 129 (K): CA 54.740 54.740 53.666 1.074 RESID 129 (K): CB 37.070 37.070 36.999 0.071 RESID 129 (K): H 8.866 8.866 7.084 1.782 RESID 130 (K): N 123.147 123.147 119.117 4.030 RESID 130 (K): HA 4.090 4.090 4.395 -0.305 RESID 130 (K): CA 57.790 57.790 54.283 3.507 RESID 130 (K): CB 33.020 33.020 34.186 -1.166 RESID 130 (K): H 9.057 9.057 8.123 0.934 N HA C CA CB H RESID 3 (D): -2.081 0.470 ----- -0.530 -0.427 -0.681 RESID 4 (S): 3.304 -0.433 ----- 1.397 0.130 -0.227 RESID 5 (T): -3.359 0.625 ----- 0.255 0.164 -0.845 RESID 6 (W): -0.112 -0.161 ----- 0.741 1.823 0.180 RESID 7 (K): -0.374 0.455 ----- -0.260 0.494 1.235 RESID 8 (V): 3.301 -0.895 ----- 1.285 -1.157 0.787 RESID 9 (D): -0.419 0.267 ----- -0.222 3.849 1.393 RESID 10 (R): -5.362 0.135 ----- -0.020 -0.971 0.226 RESID 11 (S): -2.131 0.580 ----- 0.493 0.346 0.308 RESID 12 (E): 0.218 0.171 ----- -0.416 0.403 0.359 RESID 13 (N): -0.460 0.354 ----- -0.639 1.785 0.251 RESID 14 (Y): 1.668 0.387 ----- -0.483 1.456 -0.046 RESID 15 (D): 0.405 -0.292 ----- 1.303 0.621 -0.198 RESID 16 (K): -0.697 -0.086 ----- -0.918 -0.933 -0.026 RESID 17 (F): 4.622 -0.377 ----- 1.810 1.952 -0.598 RESID 18 (M): -1.048 -0.906 ----- 0.749 1.800 0.453 RESID 19 (E): 1.247 -0.399 ----- 1.750 0.517 0.390 RESID 20 (K): 3.836 -0.066 ----- -1.013 -0.592 0.001 RESID 21 (M): -1.436 -0.360 ----- 0.131 -0.339 0.004 RESID 22 (G): 0.041 ----- ----- 0.099 ----- -0.180 RESID 23 (V): 5.030 -0.607 ----- 2.716 -1.860 -0.122 RESID 24 (N): 10.316 -0.379 ----- 2.609 0.512 0.644 RESID 25 (I): -3.146 -0.035 ----- 1.845 1.031 -0.421 RESID 26 (V): 2.084 0.044 ----- -0.070 0.914 -0.608 RESID 27 (K): 2.070 -0.022 ----- 0.478 0.431 0.263 RESID 28 (R): -0.900 -0.214 ----- 1.678 1.009 0.219 RESID 29 (K): -0.566 0.131 ----- -0.139 0.254 -0.372 RESID 30 (L): 3.472 -0.235 ----- 2.518 -0.285 -0.080 RESID 31 (A): -0.554 -0.161 ----- 1.735 0.709 0.960 RESID 32 (A): -3.916 0.822 ----- 0.100 -0.121 -0.607 RESID 33 (H): 7.853 0.559 ----- -1.968 -0.399 -0.089 RESID 34 (D): -5.044 -0.327 ----- -2.962 -0.142 -1.089 RESID 35 (N): 2.503 -0.589 ----- 1.463 -0.423 0.678 RESID 36 (L): -4.308 ----- ----- 3.114 -0.605 -0.326 RESID 37 (K): -2.439 0.746 ----- 0.679 2.482 1.059 RESID 38 (L): -6.506 0.733 ----- -1.144 1.181 -0.002 RESID 39 (T): -0.552 0.173 ----- 1.781 -1.290 1.425 RESID 40 (I): 5.168 0.154 ----- 1.335 -0.987 -0.440 RESID 41 (T): -1.266 -0.096 ----- 1.273 0.800 -0.060 RESID 42 (Q): 6.081 ----- ----- -0.933 -1.099 0.667 RESID 43 (E): 2.404 -0.251 ----- -1.121 0.464 0.154 RESID 44 (G): 2.217 ----- ----- 1.172 ----- 0.402 RESID 45 (N): 5.035 0.323 ----- 0.222 0.753 0.220 RESID 46 (K): -0.878 0.257 ----- 1.128 0.283 0.234 RESID 47 (F): 5.225 -0.169 ----- 2.248 1.182 -0.148 RESID 48 (T): -3.867 0.082 ----- 0.425 0.713 0.154 RESID 49 (V): 3.475 0.120 ----- 0.909 2.683 0.560 RESID 50 (K): -0.583 0.578 ----- 0.072 0.197 0.634 RESID 51 (E): 1.382 0.113 ----- -0.407 -0.196 1.008 RESID 52 (S): 0.821 ----- ----- -1.422 0.689 0.734 RESID 53 (S): -4.039 ----- ----- -0.276 1.681 1.066 RESID 54 (A): -6.607 0.097 ----- -0.611 0.118 0.229 RESID 55 (F): -3.505 ----- ----- ----- ----- 0.886 RESID 57 (N): 1.545 0.889 ----- 0.592 0.226 0.122 RESID 58 (I): -5.710 0.436 ----- -0.062 2.081 0.178 RESID 59 (E): -1.324 0.314 ----- 4.747 -0.613 0.235 RESID 60 (V): 8.295 0.254 ----- 0.833 -1.378 0.542 RESID 61 (V): 3.420 0.117 ----- -0.300 -1.008 0.036 RESID 62 (F): 2.806 -0.208 ----- 1.106 1.090 -0.920 RESID 63 (E): -3.630 0.604 ----- 0.126 -0.587 0.524 RESID 64 (L): -0.847 0.504 ----- 0.606 1.175 0.737 RESID 65 (G): -3.870 ----- ----- 1.373 ----- 0.385 RESID 66 (V): 1.668 0.054 ----- 2.193 -1.601 -0.096 RESID 67 (T): 6.728 0.128 ----- 0.164 -0.196 0.351 RESID 68 (F): 1.160 0.590 ----- 0.194 1.270 1.106 RESID 69 (N): -5.707 0.443 ----- -0.911 0.170 -0.389 RESID 70 (Y): 0.264 ----- ----- ----- ----- 0.538 RESID 73 (A): ----- -0.315 ----- -1.129 -0.811 ----- RESID 74 (D): -3.675 ----- ----- -1.250 -0.864 0.423 RESID 75 (G): 0.996 ----- ----- -0.286 ----- -0.273 RESID 76 (T): 5.366 ----- ----- 0.232 -0.895 0.016 RESID 77 (E): 6.188 ----- ----- 0.727 0.078 -0.132 RESID 78 (L): -2.089 0.150 ----- -0.806 0.844 0.108 RESID 79 (R): ----- 0.132 ----- 0.051 0.250 ----- RESID 80 (G): 3.581 ----- ----- 1.718 ----- 0.896 RESID 81 (T): -4.645 0.035 ----- -1.771 1.720 -0.914 RESID 82 (W): -4.361 0.591 ----- -0.163 1.109 0.857 RESID 83 (S): -4.048 0.931 ----- 0.089 -0.027 1.140 RESID 84 (L): 1.460 0.446 ----- 0.303 -0.093 0.528 RESID 85 (E): 2.411 0.051 ----- 0.096 1.079 0.032 RESID 86 (G): 0.906 ----- ----- 0.674 ----- 0.229 RESID 87 (N): -1.119 -0.190 ----- 0.398 -0.760 0.071 RESID 88 (K): 0.138 -0.109 ----- 1.421 -0.186 0.475 RESID 89 (L): 3.843 0.209 ----- -0.052 -0.241 0.309 RESID 90 (I): 4.473 -0.224 ----- 0.499 0.305 1.001 RESID 91 (G): 7.531 ----- ----- 0.892 ----- 1.504 RESID 92 (K): 9.068 -0.455 ----- -0.097 -3.747 -0.253 RESID 93 (F): 2.407 0.268 ----- -0.634 -0.083 -0.579 RESID 94 (K): -0.205 -0.381 ----- -0.134 0.504 0.130 RESID 95 (R): -5.387 -0.354 ----- -0.559 0.551 0.212 RESID 96 (T): -2.209 -0.062 ----- -1.622 -0.026 0.086 RESID 97 (D): 0.710 -0.109 ----- -0.065 -2.299 0.482 RESID 98 (N): 0.966 0.022 ----- -1.635 -0.212 0.979 RESID 99 (G): -1.819 ----- ----- 0.022 ----- -0.716 RESID 100 (N): 0.023 -0.075 ----- 0.614 -0.739 0.561 RESID 101 (E): -2.802 0.506 ----- -0.692 1.518 0.306 RESID 102 (L): -1.820 -0.223 ----- 1.128 -0.064 0.823 RESID 103 (N): -2.220 0.244 ----- 0.420 0.486 -1.180 RESID 104 (T): 3.852 0.720 ----- -2.697 0.134 0.329 RESID 105 (V): ----- 0.996 ----- 0.030 1.629 ----- RESID 106 (R): -4.179 ----- ----- 0.515 0.685 0.568 RESID 107 (E): -6.237 0.189 ----- 0.716 0.430 0.311 RESID 108 (I): 1.926 0.461 ----- -1.012 0.249 -0.014 RESID 109 (I): -1.482 0.205 ----- 2.422 3.285 0.693 RESID 110 (G): 4.151 ----- ----- 1.927 ----- 1.187 RESID 111 (D): -2.047 0.156 ----- -0.604 0.459 0.057 RESID 112 (E): 2.951 0.458 ----- 1.411 -0.086 0.506 RESID 113 (L): 3.587 -0.744 ----- 0.485 -3.572 -0.494 RESID 114 (V): 4.152 -0.019 ----- 2.318 0.226 0.571 RESID 115 (Q): 0.632 0.649 ----- -0.815 -1.160 0.480 RESID 116 (T): 2.876 0.132 ----- 0.381 0.498 -0.041 RESID 117 (Y): -0.381 -0.640 ----- 0.202 0.135 -0.218 RESID 118 (V): 1.005 0.020 ----- 1.223 -1.215 -0.497 RESID 119 (Y): -0.646 -0.459 ----- 1.348 3.196 -0.241 RESID 120 (E): -2.697 -0.272 ----- -1.368 0.224 0.854 RESID 121 (G): -5.652 ----- ----- -0.406 ----- -0.073 RESID 122 (V): 0.370 -0.085 ----- 1.700 0.432 0.997 RESID 123 (E): -3.097 0.349 ----- -1.136 0.629 -0.355 RESID 124 (A): -3.342 0.353 ----- 0.243 2.121 -0.055 RESID 125 (K): -6.714 0.380 ----- 0.372 1.888 0.145 RESID 126 (R): -0.124 -0.006 ----- 0.610 0.641 0.146 RESID 127 (I): -3.716 0.339 ----- 1.706 2.657 0.467 RESID 128 (F): -1.930 0.414 ----- -0.306 -0.525 0.737 RESID 129 (K): -3.460 1.124 ----- 1.074 0.071 1.782 RESID 130 (K): 4.030 -0.305 ----- 3.507 -1.166 0.934 DATA CS_STAT_INFO N RMS: 3.680 ppm Count: 123 Average Difference: -0.108 +/- 3.693 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 126 Average Difference: -0.091 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 124 Average Difference: -0.393 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 114 Average Difference: -0.279 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 123 Average Difference: -0.243 +/- 0.565 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 119.821 -6.754 RESID 2 (F): HA 4.440 4.440 4.755 -0.315 RESID 2 (F): CA 59.610 59.610 58.371 1.239 RESID 2 (F): CB 39.760 39.760 39.672 0.088 RESID 2 (F): H 8.270 8.270 8.218 0.052 RESID 3 (D): N 118.589 118.589 120.130 -1.541 RESID 3 (D): HA 4.890 4.890 4.302 0.588 RESID 3 (D): CA 55.030 55.030 55.675 -0.645 RESID 3 (D): CB 39.460 39.460 39.946 -0.486 RESID 3 (D): H 7.554 7.554 8.196 -0.642 RESID 4 (S): N 120.654 120.654 119.219 1.435 RESID 4 (S): HA 4.250 4.250 4.619 -0.369 RESID 4 (S): CA 59.530 59.530 58.277 1.253 RESID 4 (S): CB 65.300 65.300 65.674 -0.373 RESID 4 (S): H 8.250 8.250 8.176 0.074 RESID 5 (T): N 115.812 115.812 119.185 -3.373 RESID 5 (T): HA 5.160 5.160 4.613 0.547 RESID 5 (T): CA 63.480 63.480 63.987 -0.507 RESID 5 (T): CB 69.630 69.630 69.272 0.358 RESID 5 (T): H 8.041 8.041 8.566 -0.525 RESID 6 (W): N 128.256 128.256 128.345 -0.089 RESID 6 (W): HA 5.240 5.240 5.350 -0.110 RESID 6 (W): CA 55.770 55.770 55.218 0.552 RESID 6 (W): CB 32.800 32.800 31.009 1.791 RESID 6 (W): H 9.514 9.514 8.806 0.708 RESID 7 (K): N 122.895 122.895 123.582 -0.687 RESID 7 (K): HA 5.490 5.490 5.031 0.459 RESID 7 (K): CA 54.680 54.680 54.654 0.026 RESID 7 (K): CB 35.840 35.840 35.386 0.454 RESID 7 (K): H 9.954 9.954 8.650 1.304 RESID 8 (V): N 128.078 128.078 126.041 2.037 RESID 8 (V): HA 3.280 3.280 4.098 -0.818 RESID 8 (V): CA 64.810 64.810 63.756 1.054 RESID 8 (V): CB 31.790 31.790 33.110 -1.320 RESID 8 (V): H 8.780 8.780 8.089 0.691 RESID 9 (D): N 127.565 127.565 128.456 -0.891 RESID 9 (D): HA 4.930 4.930 4.625 0.305 RESID 9 (D): CA 55.750 55.750 56.305 -0.555 RESID 9 (D): CB 46.830 46.830 42.180 4.650 RESID 9 (D): H 9.712 9.712 8.317 1.395 RESID 10 (R): N 112.578 112.578 116.512 -3.934 RESID 10 (R): HA 4.740 4.740 4.865 -0.125 RESID 10 (R): CA 55.200 55.200 54.896 0.304 RESID 10 (R): CB 31.470 31.470 34.225 -2.755 RESID 10 (R): H 7.823 7.823 7.453 0.370 RESID 11 (S): N 113.123 113.123 115.500 -2.377 RESID 11 (S): HA 5.270 5.270 4.705 0.565 RESID 11 (S): CA 57.490 57.490 56.890 0.600 RESID 11 (S): CB 66.620 66.620 65.563 1.057 RESID 11 (S): H 8.602 8.602 7.768 0.834 RESID 12 (E): N 121.867 121.867 122.979 -1.112 RESID 12 (E): HA 4.760 4.760 4.486 0.274 RESID 12 (E): CA 55.420 55.420 55.312 0.108 RESID 12 (E): CB 33.060 33.060 32.346 0.714 RESID 12 (E): H 9.447 9.447 8.666 0.781 RESID 13 (N): N 121.822 121.822 122.506 -0.684 RESID 13 (N): HA 4.720 4.720 4.414 0.306 RESID 13 (N): CA 54.200 54.200 54.858 -0.658 RESID 13 (N): CB 39.870 39.870 37.489 2.381 RESID 13 (N): H 9.350 9.350 9.075 0.275 RESID 14 (Y): N 120.082 120.082 119.362 0.720 RESID 14 (Y): HA 4.290 4.290 3.822 0.468 RESID 14 (Y): CA 60.700 60.700 61.355 -0.655 RESID 14 (Y): CB 39.620 39.620 38.071 1.549 RESID 14 (Y): H 8.357 8.357 8.306 0.051 RESID 15 (D): N 118.245 118.245 117.829 0.416 RESID 15 (D): HA 4.060 4.060 4.323 -0.263 RESID 15 (D): CA 58.620 58.620 57.406 1.214 RESID 15 (D): CB 41.140 41.140 40.530 0.610 RESID 15 (D): H 8.562 8.562 8.731 -0.169 RESID 16 (K): N 118.806 118.806 119.379 -0.573 RESID 16 (K): HA 4.050 4.050 4.126 -0.076 RESID 16 (K): CA 58.610 58.610 59.523 -0.913 RESID 16 (K): CB 31.550 31.550 32.448 -0.898 RESID 16 (K): H 7.801 7.801 7.548 0.253 RESID 17 (F): N 120.733 120.733 116.272 4.461 RESID 17 (F): HA 4.020 4.020 4.339 -0.319 RESID 17 (F): CA 61.620 61.620 59.692 1.928 RESID 17 (F): CB 40.250 40.250 38.286 1.964 RESID 17 (F): H 7.543 7.543 8.224 -0.681 RESID 18 (M): N 117.590 117.590 118.207 -0.617 RESID 18 (M): HA 3.210 3.210 4.190 -0.980 RESID 18 (M): CA 59.860 59.860 58.817 1.043 RESID 18 (M): CB 34.110 34.110 32.094 2.016 RESID 18 (M): H 8.063 8.063 7.645 0.418 RESID 19 (E): N 120.480 120.480 119.783 0.697 RESID 19 (E): HA 3.830 3.830 4.200 -0.370 RESID 19 (E): CA 60.040 60.040 58.520 1.520 RESID 19 (E): CB 29.790 29.790 29.164 0.626 RESID 19 (E): H 8.430 8.430 7.891 0.539 RESID 20 (K): N 122.631 122.631 119.526 3.105 RESID 20 (K): HA 4.070 4.070 4.155 -0.085 RESID 20 (K): CA 57.400 57.400 58.691 -1.291 RESID 20 (K): CB 31.940 31.940 32.566 -0.626 RESID 20 (K): H 8.080 8.080 7.728 0.352 RESID 21 (M): N 114.794 114.794 116.374 -1.580 RESID 21 (M): HA 3.810 3.810 3.783 0.027 RESID 21 (M): CA 56.310 56.310 56.489 -0.179 RESID 21 (M): CB 32.729 32.729 33.397 -0.668 RESID 21 (M): H 7.554 7.554 7.409 0.145 RESID 22 (G): N 107.423 107.423 106.839 0.584 RESID 22 (G): CA 45.310 45.310 44.935 0.375 RESID 22 (G): H 7.718 7.718 7.611 0.107 RESID 23 (V): N 121.380 121.380 119.982 1.398 RESID 23 (V): HA 3.770 3.770 4.425 -0.655 RESID 23 (V): CA 62.650 62.650 60.821 1.829 RESID 23 (V): CB 32.060 32.060 32.631 -0.571 RESID 23 (V): H 7.491 7.491 7.953 -0.462 RESID 24 (N): N 127.861 127.861 124.181 3.680 RESID 24 (N): HA 4.430 4.430 4.515 -0.085 RESID 24 (N): CA 54.090 54.090 54.019 0.071 RESID 24 (N): CB 39.330 39.330 39.894 -0.564 RESID 24 (N): H 8.780 8.780 8.597 0.183 RESID 25 (I): N 121.002 121.002 121.438 -0.436 RESID 25 (I): HA 3.660 3.660 4.030 -0.370 RESID 25 (I): CA 65.350 65.350 63.414 1.936 RESID 25 (I): CB 38.910 38.910 38.624 0.285 RESID 25 (I): H 8.494 8.494 8.503 -0.009 RESID 26 (V): N 121.014 121.014 120.374 0.640 RESID 26 (V): HA 3.680 3.680 3.652 0.028 RESID 26 (V): CA 66.080 66.080 66.568 -0.488 RESID 26 (V): CB 31.930 31.930 31.006 0.924 RESID 26 (V): H 7.569 7.569 8.124 -0.555 RESID 27 (K): N 118.674 118.674 117.642 1.032 RESID 27 (K): HA 4.140 4.140 4.176 -0.036 RESID 27 (K): CA 58.240 58.240 58.315 -0.075 RESID 27 (K): CB 32.610 32.610 32.224 0.386 RESID 27 (K): H 7.729 7.729 8.246 -0.517 RESID 28 (R): N 119.667 119.667 120.406 -0.739 RESID 28 (R): HA 3.740 3.740 4.071 -0.331 RESID 28 (R): CA 60.040 60.040 57.952 2.088 RESID 28 (R): CB 30.760 30.760 29.531 1.229 RESID 28 (R): H 8.418 8.418 7.610 0.808 RESID 29 (K): N 118.502 118.502 118.392 0.110 RESID 29 (K): HA 4.040 4.040 3.982 0.058 RESID 29 (K): CA 59.460 59.460 59.536 -0.076 RESID 29 (K): CB 32.440 32.440 32.303 0.137 RESID 29 (K): H 7.611 7.611 8.430 -0.819 RESID 30 (L): N 119.200 119.200 116.558 2.642 RESID 30 (L): HA 4.170 4.170 4.390 -0.220 RESID 30 (L): CA 57.560 57.560 56.167 1.393 RESID 30 (L): CB 42.320 42.320 42.777 -0.457 RESID 30 (L): H 7.292 7.292 7.201 0.091 RESID 31 (A): N 120.380 120.380 121.005 -0.625 RESID 31 (A): HA 4.080 4.080 4.021 0.059 RESID 31 (A): CA 54.370 54.370 53.862 0.508 RESID 31 (A): CB 19.300 19.300 18.248 1.052 RESID 31 (A): H 8.257 8.257 7.435 0.822 RESID 32 (A): N 117.152 117.152 119.148 -1.996 RESID 32 (A): HA 4.130 4.130 3.369 0.761 RESID 32 (A): CA 54.060 54.060 54.275 -0.215 RESID 32 (A): CB 18.710 18.710 19.059 -0.350 RESID 32 (A): H 7.320 7.320 7.937 -0.617 RESID 33 (H): N 115.869 115.869 113.219 2.650 RESID 33 (H): HA 5.000 5.000 4.527 0.473 RESID 33 (H): CA 54.200 54.200 56.267 -2.067 RESID 33 (H): CB 28.310 28.310 29.316 -1.006 RESID 33 (H): H 7.675 7.675 7.532 0.143 RESID 34 (D): N 117.892 117.892 121.564 -3.672 RESID 34 (D): HA 4.200 4.200 3.895 0.305 RESID 34 (D): CA 54.450 54.450 56.846 -2.396 RESID 34 (D): CB 40.740 40.740 40.490 0.250 RESID 34 (D): H 7.430 7.430 8.262 -0.832 RESID 35 (N): N 118.996 118.996 118.477 0.519 RESID 35 (N): HA 4.310 4.310 4.758 -0.448 RESID 35 (N): CA 53.650 53.650 52.621 1.029 RESID 35 (N): CB 37.760 37.760 38.065 -0.305 RESID 35 (N): H 9.086 9.086 8.131 0.955 RESID 36 (L): N 118.708 118.708 121.957 -3.249 RESID 36 (L): CA 57.330 57.330 54.499 2.831 RESID 36 (L): CB 42.810 42.810 44.742 -1.933 RESID 36 (L): H 6.914 6.914 7.369 -0.455 RESID 37 (K): N 126.148 126.148 127.990 -1.842 RESID 37 (K): HA 5.650 5.650 4.841 0.809 RESID 37 (K): CA 55.170 55.170 54.502 0.668 RESID 37 (K): CB 36.200 36.200 34.064 2.136 RESID 37 (K): H 9.246 9.246 8.200 1.046 RESID 38 (L): N 122.300 122.300 129.294 -6.994 RESID 38 (L): HA 5.550 5.550 4.788 0.762 RESID 38 (L): CA 52.870 52.870 53.627 -0.757 RESID 38 (L): CB 46.720 46.720 44.337 2.383 RESID 38 (L): H 9.324 9.324 9.352 -0.028 RESID 39 (T): N 120.586 120.586 122.523 -1.937 RESID 39 (T): HA 5.280 5.280 4.916 0.364 RESID 39 (T): CA 62.950 62.950 62.062 0.888 RESID 39 (T): CB 70.590 70.590 70.776 -0.186 RESID 39 (T): H 9.191 9.191 8.379 0.812 RESID 40 (I): N 128.371 128.371 124.172 4.199 RESID 40 (I): HA 4.860 4.860 4.521 0.339 RESID 40 (I): CA 61.570 61.570 60.093 1.477 RESID 40 (I): CB 40.060 40.060 41.291 -1.230 RESID 40 (I): H 8.531 8.531 8.792 -0.261 RESID 41 (T): N 120.285 120.285 120.735 -0.450 RESID 41 (T): HA 4.510 4.510 5.054 -0.544 RESID 41 (T): CA 60.930 60.930 60.157 0.773 RESID 41 (T): CB 71.450 71.450 71.062 0.388 RESID 41 (T): H 8.624 8.624 8.101 0.523 RESID 42 (Q): N 126.369 126.369 122.227 4.142 RESID 42 (Q): CA 54.400 54.400 55.437 -1.036 RESID 42 (Q): CB 30.560 30.560 29.930 0.630 RESID 42 (Q): H 9.050 9.050 8.671 0.379 RESID 43 (E): N 128.036 128.036 127.753 0.283 RESID 43 (E): HA 4.400 4.400 4.644 -0.244 RESID 43 (E): CA 55.020 55.020 55.830 -0.810 RESID 43 (E): CB 31.630 31.630 31.057 0.573 RESID 43 (E): H 8.807 8.807 8.257 0.550 RESID 44 (G): N 117.000 117.000 113.887 3.113 RESID 44 (G): CA 47.460 47.460 46.625 0.835 RESID 44 (G): H 9.060 9.060 8.610 0.450 RESID 45 (N): N 124.910 124.910 120.346 4.564 RESID 45 (N): HA 4.830 4.830 4.680 0.150 RESID 45 (N): CA 53.040 53.040 53.250 -0.210 RESID 45 (N): CB 39.050 39.050 38.032 1.018 RESID 45 (N): H 8.769 8.769 8.636 0.133 RESID 46 (K): N 120.293 120.293 119.984 0.309 RESID 46 (K): HA 4.890 4.890 4.996 -0.106 RESID 46 (K): CA 55.760 55.760 55.510 0.250 RESID 46 (K): CB 34.610 34.610 35.054 -0.444 RESID 46 (K): H 7.873 7.873 7.954 -0.081 RESID 47 (F): N 127.531 127.531 122.964 4.567 RESID 47 (F): HA 4.700 4.700 5.064 -0.364 RESID 47 (F): CA 56.450 56.450 53.938 2.512 RESID 47 (F): CB 43.050 43.050 42.081 0.969 RESID 47 (F): H 9.130 9.130 9.202 -0.072 RESID 48 (T): N 115.162 115.162 119.909 -4.747 RESID 48 (T): HA 4.770 4.770 4.465 0.305 RESID 48 (T): CA 62.090 62.090 61.934 0.156 RESID 48 (T): CB 70.280 70.280 69.134 1.146 RESID 48 (T): H 8.318 8.318 8.349 -0.031 RESID 49 (V): N 127.272 127.272 127.810 -0.538 RESID 49 (V): HA 4.840 4.840 4.477 0.363 RESID 49 (V): CA 61.110 61.110 61.203 -0.093 RESID 49 (V): CB 34.330 34.330 32.840 1.490 RESID 49 (V): H 9.580 9.580 7.837 1.743 RESID 50 (K): N 127.439 127.439 128.768 -1.329 RESID 50 (K): HA 4.993 4.993 4.562 0.431 RESID 50 (K): CA 55.500 55.500 55.126 0.374 RESID 50 (K): CB 33.320 33.320 34.447 -1.127 RESID 50 (K): H 9.175 9.175 8.767 0.408 RESID 51 (E): N 128.140 128.140 127.937 0.203 RESID 51 (E): HA 5.090 5.090 5.148 -0.058 RESID 51 (E): CA 55.160 55.160 55.806 -0.646 RESID 51 (E): CB 31.450 31.450 32.140 -0.690 RESID 51 (E): H 9.173 9.173 9.079 0.094 RESID 52 (S): N 120.997 120.997 121.458 -0.461 RESID 52 (S): CA 56.630 56.630 57.989 -1.359 RESID 52 (S): CB 65.290 65.290 64.246 1.044 RESID 52 (S): H 9.015 9.015 8.196 0.819 RESID 53 (S): N 117.567 117.567 120.238 -2.671 RESID 53 (S): CA 56.780 56.780 57.297 -0.517 RESID 53 (S): CB 68.320 68.320 66.125 2.195 RESID 53 (S): H 9.013 9.013 8.181 0.832 RESID 54 (A): N 119.830 119.830 123.293 -3.463 RESID 54 (A): HA 4.030 4.030 4.144 -0.114 RESID 54 (A): CA 54.030 54.030 54.650 -0.620 RESID 54 (A): CB 18.380 18.380 18.817 -0.437 RESID 54 (A): H 9.009 9.009 8.498 0.511 RESID 55 (F): N 112.640 112.640 113.993 -1.353 RESID 55 (F): H 8.050 8.050 7.285 0.765 RESID 57 (N): N 119.170 119.170 116.996 2.174 RESID 57 (N): HA 5.840 5.840 5.027 0.813 RESID 57 (N): CA 53.190 53.190 52.404 0.786 RESID 57 (N): CB 40.990 40.990 40.653 0.337 RESID 57 (N): H 8.487 8.487 8.305 0.182 RESID 58 (I): N 117.653 117.653 120.248 -2.595 RESID 58 (I): HA 4.860 4.860 4.575 0.285 RESID 58 (I): CA 60.150 60.150 59.960 0.190 RESID 58 (I): CB 43.590 43.590 42.699 0.891 RESID 58 (I): H 8.803 8.803 8.538 0.265 RESID 59 (E): N 123.376 123.376 121.036 2.340 RESID 59 (E): HA 5.260 5.260 4.505 0.755 RESID 59 (E): CA 60.170 60.170 55.825 4.345 RESID 59 (E): CB 32.900 32.900 32.431 0.469 RESID 59 (E): H 8.519 8.519 8.246 0.273 RESID 60 (V): N 127.157 127.157 114.718 12.439 RESID 60 (V): HA 4.460 4.460 3.931 0.529 RESID 60 (V): CA 61.730 61.730 60.802 0.928 RESID 60 (V): CB 35.030 35.030 32.935 2.095 RESID 60 (V): H 9.227 9.227 8.329 0.898 RESID 61 (V): N 125.109 125.109 125.360 -0.251 RESID 61 (V): HA 5.160 5.160 3.794 1.366 RESID 61 (V): CA 60.350 60.350 63.006 -2.656 RESID 61 (V): CB 34.600 34.600 31.839 2.761 RESID 61 (V): H 8.179 8.179 8.232 -0.053 RESID 62 (F): N 121.713 121.713 123.170 -1.457 RESID 62 (F): HA 4.840 4.840 4.799 0.041 RESID 62 (F): CA 55.320 55.320 55.817 -0.497 RESID 62 (F): CB 41.060 41.060 43.131 -2.071 RESID 62 (F): H 8.432 8.432 8.918 -0.486 RESID 63 (E): N 119.775 119.775 121.133 -1.358 RESID 63 (E): HA 5.330 5.330 4.964 0.366 RESID 63 (E): CA 53.700 53.700 55.368 -1.668 RESID 63 (E): CB 32.720 32.720 34.188 -1.468 RESID 63 (E): H 9.386 9.386 8.762 0.624 RESID 64 (L): N 124.568 124.568 125.687 -1.119 RESID 64 (L): HA 4.530 4.530 4.175 0.355 RESID 64 (L): CA 56.770 56.770 56.007 0.763 RESID 64 (L): CB 41.390 41.390 40.647 0.743 RESID 64 (L): H 8.834 8.834 8.580 0.254 RESID 65 (G): N 108.336 108.336 112.787 -4.451 RESID 65 (G): CA 46.210 46.210 44.699 1.511 RESID 65 (G): H 9.299 9.299 8.641 0.658 RESID 66 (V): N 121.972 121.972 119.254 2.718 RESID 66 (V): HA 4.380 4.380 4.356 0.024 RESID 66 (V): CA 62.660 62.660 60.630 2.030 RESID 66 (V): CB 32.900 32.900 34.789 -1.889 RESID 66 (V): H 7.905 7.905 7.793 0.112 RESID 67 (T): N 129.168 129.168 120.592 8.576 RESID 67 (T): HA 4.390 4.390 4.384 0.006 RESID 67 (T): CA 64.580 64.580 63.870 0.710 RESID 67 (T): CB 69.140 69.140 69.710 -0.570 RESID 67 (T): H 8.784 8.784 8.425 0.359 RESID 68 (F): N 126.387 126.387 123.357 3.030 RESID 68 (F): HA 5.120 5.120 4.492 0.628 RESID 68 (F): CA 56.240 56.240 58.288 -2.048 RESID 68 (F): CB 41.980 41.980 40.489 1.490 RESID 68 (F): H 9.687 9.687 8.513 1.174 RESID 69 (N): N 116.298 116.298 118.973 -2.675 RESID 69 (N): HA 5.340 5.340 5.353 -0.013 RESID 69 (N): CA 51.630 51.630 53.057 -1.427 RESID 69 (N): CB 40.640 40.640 42.220 -1.580 RESID 69 (N): H 8.370 8.370 8.674 -0.304 RESID 70 (Y): N 120.913 120.913 119.419 1.494 RESID 70 (Y): H 8.655 8.655 8.389 0.266 RESID 73 (A): HA 3.760 3.760 4.171 -0.411 RESID 73 (A): CA 53.600 53.600 53.807 -0.207 RESID 73 (A): CB 17.960 17.960 18.788 -0.828 RESID 74 (D): N 113.641 113.641 116.844 -3.203 RESID 74 (D): CA 52.960 52.960 56.455 -3.495 RESID 74 (D): CB 39.210 39.210 40.662 -1.452 RESID 74 (D): H 8.575 8.575 8.670 -0.095 RESID 75 (G): N 107.874 107.874 106.969 0.905 RESID 75 (G): CA 44.800 44.800 45.152 -0.352 RESID 75 (G): H 7.745 7.745 8.366 -0.621 RESID 76 (T): N 119.192 119.192 115.964 3.228 RESID 76 (T): CA 64.980 64.980 62.353 2.627 RESID 76 (T): CB 68.240 68.240 70.665 -2.425 RESID 76 (T): H 7.724 7.724 7.611 0.113 RESID 77 (E): N 128.678 128.678 127.789 0.889 RESID 77 (E): CA 56.450 56.450 56.089 0.361 RESID 77 (E): CB 31.500 31.500 30.817 0.683 RESID 77 (E): H 8.468 8.468 8.808 -0.340 RESID 78 (L): N 124.431 124.431 123.007 1.424 RESID 78 (L): HA 5.130 5.130 4.882 0.248 RESID 78 (L): CA 53.230 53.230 54.613 -1.383 RESID 78 (L): CB 45.400 45.400 43.479 1.921 RESID 78 (L): H 8.875 8.875 7.683 1.192 RESID 79 (R): HA 5.390 5.390 5.252 0.138 RESID 79 (R): CA 54.560 54.560 55.269 -0.709 RESID 79 (R): CB 33.860 33.860 33.465 0.395 RESID 80 (G): N 115.450 115.450 113.518 1.932 RESID 80 (G): CA 46.730 46.730 45.378 1.352 RESID 80 (G): H 9.026 9.026 8.560 0.466 RESID 81 (T): N 106.379 106.379 110.867 -4.488 RESID 81 (T): HA 4.680 4.680 4.838 -0.158 RESID 81 (T): CA 59.010 59.010 61.422 -2.412 RESID 81 (T): CB 73.140 73.140 70.787 2.353 RESID 81 (T): H 6.937 6.937 7.828 -0.891 RESID 82 (W): N 120.025 120.025 121.079 -1.054 RESID 82 (W): HA 5.350 5.350 4.589 0.761 RESID 82 (W): CA 56.400 56.400 56.865 -0.465 RESID 82 (W): CB 33.630 33.630 32.728 0.902 RESID 82 (W): H 9.126 9.126 7.917 1.209 RESID 83 (S): N 115.180 115.180 118.983 -3.803 RESID 83 (S): HA 5.490 5.490 4.648 0.842 RESID 83 (S): CA 57.080 57.080 56.240 0.840 RESID 83 (S): CB 65.680 65.680 66.296 -0.616 RESID 83 (S): H 9.045 9.045 7.976 1.069 RESID 84 (L): N 125.420 125.420 123.503 1.917 RESID 84 (L): HA 5.200 5.200 4.467 0.733 RESID 84 (L): CA 54.600 54.600 54.169 0.431 RESID 84 (L): CB 45.130 45.130 44.861 0.269 RESID 84 (L): H 8.889 8.889 8.498 0.391 RESID 85 (E): N 127.397 127.397 124.399 2.998 RESID 85 (E): HA 4.610 4.610 4.537 0.073 RESID 85 (E): CA 55.310 55.310 55.276 0.034 RESID 85 (E): CB 31.470 31.470 30.612 0.858 RESID 85 (E): H 8.964 8.964 9.072 -0.108 RESID 86 (G): N 117.395 117.395 116.155 1.240 RESID 86 (G): CA 47.580 47.580 47.140 0.440 RESID 86 (G): H 9.039 9.039 8.821 0.218 RESID 87 (N): N 122.457 122.457 124.176 -1.719 RESID 87 (N): HA 4.820 4.820 5.162 -0.342 RESID 87 (N): CA 53.170 53.170 52.962 0.208 RESID 87 (N): CB 38.800 38.800 39.595 -0.795 RESID 87 (N): H 8.765 8.765 8.624 0.141 RESID 88 (K): N 117.971 117.971 118.980 -1.009 RESID 88 (K): HA 4.960 4.960 5.209 -0.249 RESID 88 (K): CA 56.000 56.000 55.307 0.693 RESID 88 (K): CB 35.580 35.580 36.236 -0.656 RESID 88 (K): H 7.986 7.986 7.626 0.360 RESID 89 (L): N 122.876 122.876 121.868 1.008 RESID 89 (L): HA 5.010 5.010 4.862 0.148 RESID 89 (L): CA 53.450 53.450 53.512 -0.062 RESID 89 (L): CB 43.856 43.856 43.944 -0.088 RESID 89 (L): H 8.622 8.622 9.114 -0.492 RESID 90 (I): N 124.780 124.780 120.721 4.059 RESID 90 (I): HA 4.600 4.600 4.734 -0.134 RESID 90 (I): CA 60.250 60.250 59.725 0.525 RESID 90 (I): CB 38.760 38.760 38.399 0.361 RESID 90 (I): H 9.589 9.589 8.708 0.881 RESID 91 (G): N 121.700 121.700 114.252 7.448 RESID 91 (G): CA 44.680 44.680 43.739 0.941 RESID 91 (G): H 9.620 9.620 8.031 1.589 RESID 92 (K): N 127.600 127.600 118.484 9.116 RESID 92 (K): HA 4.710 4.710 5.029 -0.319 RESID 92 (K): CA 55.450 55.450 55.380 0.070 RESID 92 (K): CB 33.530 33.530 37.274 -3.744 RESID 92 (K): H 7.730 7.730 8.109 -0.379 RESID 93 (F): N 122.003 122.003 121.060 0.943 RESID 93 (F): HA 5.200 5.200 4.973 0.227 RESID 93 (F): CA 55.960 55.960 56.984 -1.024 RESID 93 (F): CB 44.350 44.350 44.438 -0.088 RESID 93 (F): H 8.443 8.443 8.667 -0.224 RESID 94 (K): N 119.319 119.319 119.053 0.266 RESID 94 (K): HA 5.050 5.050 5.325 -0.275 RESID 94 (K): CA 55.150 55.150 55.333 -0.183 RESID 94 (K): CB 36.180 36.180 35.556 0.624 RESID 94 (K): H 8.803 8.803 8.778 0.025 RESID 95 (R): N 122.142 122.142 126.585 -4.443 RESID 95 (R): HA 4.760 4.760 4.796 -0.036 RESID 95 (R): CA 56.030 56.030 56.568 -0.538 RESID 95 (R): CB 31.720 31.720 31.348 0.372 RESID 95 (R): H 8.738 8.738 8.619 0.119 RESID 96 (T): N 117.210 117.210 116.472 0.738 RESID 96 (T): HA 4.060 4.060 4.134 -0.074 RESID 96 (T): CA 64.140 64.140 65.003 -0.863 RESID 96 (T): CB 68.570 68.570 68.703 -0.133 RESID 96 (T): H 8.520 8.520 8.708 -0.188 RESID 97 (D): N 120.647 120.647 119.901 0.746 RESID 97 (D): HA 4.330 4.330 4.432 -0.102 RESID 97 (D): CA 56.200 56.200 56.138 0.062 RESID 97 (D): CB 38.860 38.860 41.026 -2.166 RESID 97 (D): H 8.932 8.932 8.302 0.630 RESID 98 (N): N 116.362 116.362 115.684 0.678 RESID 98 (N): HA 4.750 4.750 4.714 0.036 RESID 98 (N): CA 51.640 51.640 53.538 -1.897 RESID 98 (N): CB 39.340 39.340 39.016 0.324 RESID 98 (N): H 8.614 8.614 7.608 1.006 RESID 99 (G): N 107.794 107.794 109.136 -1.342 RESID 99 (G): CA 46.300 46.300 46.233 0.067 RESID 99 (G): H 7.811 7.811 8.223 -0.412 RESID 100 (N): N 118.972 118.972 119.182 -0.210 RESID 100 (N): HA 4.690 4.690 4.443 0.247 RESID 100 (N): CA 53.210 53.210 53.422 -0.212 RESID 100 (N): CB 38.970 38.970 39.503 -0.533 RESID 100 (N): H 8.416 8.416 8.011 0.405 RESID 101 (E): N 119.642 119.642 121.519 -1.877 RESID 101 (E): HA 4.790 4.790 4.335 0.455 RESID 101 (E): CA 57.020 57.020 57.138 -0.118 RESID 101 (E): CB 31.970 31.970 30.779 1.191 RESID 101 (E): H 8.730 8.730 8.248 0.482 RESID 102 (L): N 125.033 125.033 127.432 -2.399 RESID 102 (L): HA 5.200 5.200 5.389 -0.189 RESID 102 (L): CA 55.260 55.260 54.017 1.243 RESID 102 (L): CB 45.870 45.870 45.818 0.052 RESID 102 (L): H 8.908 8.908 8.047 0.861 RESID 103 (N): N 123.919 123.919 125.549 -1.630 RESID 103 (N): HA 5.670 5.670 5.271 0.399 RESID 103 (N): CA 52.150 52.150 51.951 0.199 RESID 103 (N): CB 41.970 41.970 42.036 -0.066 RESID 103 (N): H 8.452 8.452 9.094 -0.642 RESID 104 (T): N 117.100 117.100 117.616 -0.516 RESID 104 (T): HA 5.530 5.530 5.091 0.439 RESID 104 (T): CA 58.550 58.550 61.821 -3.271 RESID 104 (T): CB 70.450 70.450 71.328 -0.878 RESID 104 (T): H 9.050 9.050 8.456 0.594 RESID 105 (V): HA 5.290 5.290 4.611 0.679 RESID 105 (V): CA 61.070 61.070 60.664 0.406 RESID 105 (V): CB 36.290 36.290 34.074 2.216 RESID 106 (R): N 124.249 124.249 126.523 -2.274 RESID 106 (R): CA 54.890 54.890 52.931 1.959 RESID 106 (R): CB 33.890 33.890 31.156 2.734 RESID 106 (R): H 9.466 9.466 9.343 0.123 RESID 107 (E): N 120.784 120.784 123.100 -2.316 RESID 107 (E): HA 4.960 4.960 4.936 0.024 RESID 107 (E): CA 54.810 54.810 53.930 0.880 RESID 107 (E): CB 33.800 33.800 32.941 0.859 RESID 107 (E): H 8.605 8.605 8.219 0.386 RESID 108 (I): N 124.182 124.182 124.353 -0.171 RESID 108 (I): HA 4.780 4.780 4.171 0.609 RESID 108 (I): CA 59.050 59.050 61.460 -2.410 RESID 108 (I): CB 36.670 36.670 35.254 1.416 RESID 108 (I): H 8.732 8.732 8.223 0.509 RESID 109 (I): N 129.631 129.631 128.627 1.004 RESID 109 (I): HA 4.250 4.250 4.100 0.150 RESID 109 (I): CA 61.100 61.100 60.519 0.581 RESID 109 (I): CB 39.290 39.290 38.580 0.710 RESID 109 (I): H 8.903 8.903 8.137 0.766 RESID 110 (G): N 119.473 119.473 116.578 2.895 RESID 110 (G): CA 47.690 47.690 46.179 1.511 RESID 110 (G): H 9.123 9.123 8.361 0.762 RESID 111 (D): N 123.998 123.998 122.855 1.143 RESID 111 (D): HA 4.750 4.750 4.685 0.065 RESID 111 (D): CA 54.100 54.100 54.254 -0.154 RESID 111 (D): CB 41.490 41.490 40.804 0.686 RESID 111 (D): H 8.699 8.699 8.488 0.211 RESID 112 (E): N 118.194 118.194 116.975 1.219 RESID 112 (E): HA 5.150 5.150 4.591 0.559 RESID 112 (E): CA 55.560 55.560 54.629 0.931 RESID 112 (E): CB 33.200 33.200 33.981 -0.781 RESID 112 (E): H 7.924 7.924 8.236 -0.312 RESID 113 (L): N 123.501 123.501 121.893 1.608 RESID 113 (L): HA 4.400 4.400 4.865 -0.465 RESID 113 (L): CA 54.140 54.140 54.153 -0.013 RESID 113 (L): CB 42.180 42.180 45.727 -3.547 RESID 113 (L): H 7.851 7.851 8.340 -0.489 RESID 114 (V): N 127.898 127.898 126.874 1.024 RESID 114 (V): HA 4.520 4.520 4.602 -0.082 RESID 114 (V): CA 62.290 62.290 60.960 1.330 RESID 114 (V): CB 33.430 33.430 33.194 0.236 RESID 114 (V): H 9.357 9.357 8.521 0.836 RESID 115 (Q): N 130.218 130.218 130.505 -0.287 RESID 115 (Q): HA 5.710 5.710 4.879 0.831 RESID 115 (Q): CA 53.930 53.930 54.521 -0.591 RESID 115 (Q): CB 30.060 30.060 30.830 -0.770 RESID 115 (Q): H 9.552 9.552 9.210 0.342 RESID 116 (T): N 121.078 121.078 124.246 -3.168 RESID 116 (T): HA 5.080 5.080 5.076 0.004 RESID 116 (T): CA 61.800 61.800 61.486 0.314 RESID 116 (T): CB 70.470 70.470 68.818 1.652 RESID 116 (T): H 8.832 8.832 8.371 0.461 RESID 117 (Y): N 125.712 125.712 126.886 -1.174 RESID 117 (Y): HA 4.950 4.950 5.632 -0.682 RESID 117 (Y): CA 56.430 56.430 56.261 0.169 RESID 117 (Y): CB 42.110 42.110 41.368 0.742 RESID 117 (Y): H 9.440 9.440 9.624 -0.184 RESID 118 (V): N 120.314 120.314 119.359 0.955 RESID 118 (V): HA 5.350 5.350 5.065 0.285 RESID 118 (V): CA 62.170 62.170 60.535 1.635 RESID 118 (V): CB 34.810 34.810 35.533 -0.723 RESID 118 (V): H 9.026 9.026 9.448 -0.422 RESID 119 (Y): N 127.564 127.564 127.711 -0.147 RESID 119 (Y): HA 4.940 4.940 5.253 -0.313 RESID 119 (Y): CA 58.170 58.170 56.836 1.334 RESID 119 (Y): CB 43.490 43.490 41.120 2.370 RESID 119 (Y): H 9.041 9.041 9.240 -0.199 RESID 120 (E): N 125.533 125.533 129.671 -4.138 RESID 120 (E): HA 3.430 3.430 3.791 -0.361 RESID 120 (E): CA 56.140 56.140 57.596 -1.456 RESID 120 (E): CB 28.400 28.400 27.729 0.671 RESID 120 (E): H 9.509 9.509 8.265 1.244 RESID 121 (G): N 102.076 102.076 107.436 -5.360 RESID 121 (G): CA 45.480 45.480 45.757 -0.277 RESID 121 (G): H 8.374 8.374 8.483 -0.109 RESID 122 (V): N 123.797 123.797 120.196 3.601 RESID 122 (V): HA 4.190 4.190 4.364 -0.174 RESID 122 (V): CA 62.660 62.660 61.315 1.345 RESID 122 (V): CB 32.980 32.980 34.004 -1.024 RESID 122 (V): H 8.371 8.371 7.721 0.650 RESID 123 (E): N 126.257 126.257 125.685 0.572 RESID 123 (E): HA 5.670 5.670 5.398 0.272 RESID 123 (E): CA 54.010 54.010 55.854 -1.844 RESID 123 (E): CB 32.850 32.850 33.430 -0.580 RESID 123 (E): H 8.511 8.511 8.891 -0.380 RESID 124 (A): N 126.354 126.354 128.858 -2.504 RESID 124 (A): HA 5.150 5.150 4.768 0.382 RESID 124 (A): CA 50.860 50.860 50.440 0.420 RESID 124 (A): CB 24.060 24.060 21.827 2.233 RESID 124 (A): H 9.258 9.258 9.164 0.094 RESID 125 (K): N 115.989 115.989 124.201 -8.212 RESID 125 (K): HA 5.760 5.760 5.070 0.690 RESID 125 (K): CA 55.130 55.130 55.148 -0.018 RESID 125 (K): CB 38.130 38.130 35.190 2.940 RESID 125 (K): H 8.847 8.847 8.456 0.391 RESID 126 (R): N 120.557 120.557 126.145 -5.588 RESID 126 (R): HA 4.750 4.750 4.740 0.010 RESID 126 (R): CA 56.940 56.940 55.004 1.936 RESID 126 (R): CB 34.040 34.040 32.881 1.159 RESID 126 (R): H 9.241 9.241 9.171 0.070 RESID 127 (I): N 122.970 122.970 127.516 -4.546 RESID 127 (I): HA 5.020 5.020 4.506 0.514 RESID 127 (I): CA 61.670 61.670 61.190 0.480 RESID 127 (I): CB 40.200 40.200 38.434 1.766 RESID 127 (I): H 8.785 8.785 8.316 0.469 RESID 128 (F): N 126.381 126.381 128.208 -1.827 RESID 128 (F): HA 5.260 5.260 4.950 0.310 RESID 128 (F): CA 56.050 56.050 56.163 -0.113 RESID 128 (F): CB 42.730 42.730 43.449 -0.719 RESID 128 (F): H 10.070 10.070 8.616 1.454 RESID 129 (K): N 118.294 118.294 121.808 -3.514 RESID 129 (K): HA 5.310 5.310 4.148 1.162 RESID 129 (K): CA 54.740 54.740 54.088 0.652 RESID 129 (K): CB 37.070 37.070 36.537 0.533 RESID 129 (K): H 8.866 8.866 7.207 1.659 RESID 130 (K): N 123.147 123.147 118.984 4.163 RESID 130 (K): HA 4.090 4.090 4.304 -0.214 RESID 130 (K): CA 57.790 57.790 54.196 3.594 RESID 130 (K): CB 33.020 33.020 34.271 -1.251 RESID 130 (K): H 9.057 9.057 8.009 1.048 N HA C CA CB H RESID 3 (D): -1.541 0.588 ----- -0.645 -0.486 -0.642 RESID 4 (S): 1.435 -0.369 ----- 1.253 -0.373 0.074 RESID 5 (T): -3.373 0.547 ----- -0.507 0.358 -0.525 RESID 6 (W): -0.089 -0.110 ----- 0.552 1.791 0.708 RESID 7 (K): -0.687 0.459 ----- 0.026 0.454 1.304 RESID 8 (V): 2.037 -0.818 ----- 1.054 -1.320 0.691 RESID 9 (D): -0.891 0.305 ----- -0.555 4.650 1.395 RESID 10 (R): -3.934 -0.125 ----- 0.304 -2.755 0.370 RESID 11 (S): -2.377 0.565 ----- 0.600 1.057 0.834 RESID 12 (E): -1.112 0.274 ----- 0.108 0.714 0.781 RESID 13 (N): -0.684 0.306 ----- -0.658 2.381 0.275 RESID 14 (Y): 0.720 0.468 ----- -0.655 1.549 0.051 RESID 15 (D): 0.416 -0.263 ----- 1.214 0.610 -0.169 RESID 16 (K): -0.573 -0.076 ----- -0.913 -0.898 0.253 RESID 17 (F): 4.461 -0.319 ----- 1.928 1.964 -0.681 RESID 18 (M): -0.617 -0.980 ----- 1.043 2.016 0.418 RESID 19 (E): 0.697 -0.370 ----- 1.520 0.626 0.539 RESID 20 (K): 3.105 -0.085 ----- -1.291 -0.626 0.352 RESID 21 (M): -1.580 0.027 ----- -0.179 -0.668 0.145 RESID 22 (G): 0.584 ----- ----- 0.375 ----- 0.107 RESID 23 (V): 1.398 -0.655 ----- 1.829 -0.571 -0.462 RESID 24 (N): 3.680 -0.085 ----- 0.071 -0.564 0.183 RESID 25 (I): -0.436 -0.370 ----- 1.936 0.285 -0.009 RESID 26 (V): 0.640 0.028 ----- -0.488 0.924 -0.555 RESID 27 (K): 1.032 -0.036 ----- -0.075 0.386 -0.517 RESID 28 (R): -0.739 -0.331 ----- 2.088 1.229 0.808 RESID 29 (K): 0.110 0.058 ----- -0.076 0.137 -0.819 RESID 30 (L): 2.642 -0.220 ----- 1.393 -0.457 0.091 RESID 31 (A): -0.625 0.059 ----- 0.508 1.052 0.822 RESID 32 (A): -1.996 0.761 ----- -0.215 -0.350 -0.617 RESID 33 (H): 2.650 0.473 ----- -2.067 -1.006 0.143 RESID 34 (D): -3.672 0.305 ----- -2.396 0.250 -0.832 RESID 35 (N): 0.519 -0.448 ----- 1.029 -0.305 0.955 RESID 36 (L): -3.249 ----- ----- 2.831 -1.933 -0.455 RESID 37 (K): -1.842 0.809 ----- 0.668 2.136 1.046 RESID 38 (L): -6.994 0.762 ----- -0.757 2.383 -0.028 RESID 39 (T): -1.937 0.364 ----- 0.888 -0.186 0.812 RESID 40 (I): 4.199 0.339 ----- 1.477 -1.230 -0.261 RESID 41 (T): -0.450 -0.544 ----- 0.773 0.388 0.523 RESID 42 (Q): 4.142 ----- ----- -1.036 0.630 0.379 RESID 43 (E): 0.283 -0.244 ----- -0.810 0.573 0.550 RESID 44 (G): 3.113 ----- ----- 0.835 ----- 0.450 RESID 45 (N): 4.564 0.150 ----- -0.210 1.018 0.133 RESID 46 (K): 0.309 -0.106 ----- 0.250 -0.444 -0.081 RESID 47 (F): 4.567 -0.364 ----- 2.512 0.969 -0.072 RESID 48 (T): -4.747 0.305 ----- 0.156 1.146 -0.031 RESID 49 (V): -0.538 0.363 ----- -0.093 1.490 1.743 RESID 50 (K): -1.329 0.431 ----- 0.374 -1.127 0.408 RESID 51 (E): 0.203 -0.058 ----- -0.646 -0.690 0.094 RESID 52 (S): -0.461 ----- ----- -1.359 1.044 0.819 RESID 53 (S): -2.671 ----- ----- -0.517 2.195 0.832 RESID 54 (A): -3.463 -0.114 ----- -0.620 -0.437 0.511 RESID 55 (F): -1.353 ----- ----- ----- ----- 0.765 RESID 57 (N): 2.174 0.813 ----- 0.786 0.337 0.182 RESID 58 (I): -2.595 0.285 ----- 0.190 0.891 0.265 RESID 59 (E): 2.340 0.755 ----- 4.345 0.469 0.273 RESID 60 (V): 12.439 0.529 ----- 0.928 2.095 0.898 RESID 61 (V): -0.251 1.366 ----- -2.656 2.761 -0.053 RESID 62 (F): -1.457 0.041 ----- -0.497 -2.071 -0.486 RESID 63 (E): -1.358 0.366 ----- -1.668 -1.468 0.624 RESID 64 (L): -1.119 0.355 ----- 0.763 0.743 0.254 RESID 65 (G): -4.451 ----- ----- 1.511 ----- 0.658 RESID 66 (V): 2.718 0.024 ----- 2.030 -1.889 0.112 RESID 67 (T): 8.576 0.006 ----- 0.710 -0.570 0.359 RESID 68 (F): 3.030 0.628 ----- -2.048 1.490 1.174 RESID 69 (N): -2.675 -0.013 ----- -1.427 -1.580 -0.304 RESID 70 (Y): 1.494 ----- ----- ----- ----- 0.266 RESID 73 (A): ----- -0.411 ----- -0.207 -0.828 ----- RESID 74 (D): -3.203 ----- ----- -3.495 -1.452 -0.095 RESID 75 (G): 0.905 ----- ----- -0.352 ----- -0.621 RESID 76 (T): 3.228 ----- ----- 2.627 -2.425 0.113 RESID 77 (E): 0.889 ----- ----- 0.361 0.683 -0.340 RESID 78 (L): 1.424 0.248 ----- -1.383 1.921 1.192 RESID 79 (R): ----- 0.138 ----- -0.709 0.395 ----- RESID 80 (G): 1.932 ----- ----- 1.352 ----- 0.466 RESID 81 (T): -4.488 -0.158 ----- -2.412 2.353 -0.891 RESID 82 (W): -1.054 0.761 ----- -0.465 0.902 1.209 RESID 83 (S): -3.803 0.842 ----- 0.840 -0.616 1.069 RESID 84 (L): 1.917 0.733 ----- 0.431 0.269 0.391 RESID 85 (E): 2.998 0.073 ----- 0.034 0.858 -0.108 RESID 86 (G): 1.240 ----- ----- 0.440 ----- 0.218 RESID 87 (N): -1.719 -0.342 ----- 0.208 -0.795 0.141 RESID 88 (K): -1.009 -0.249 ----- 0.693 -0.656 0.360 RESID 89 (L): 1.008 0.148 ----- -0.062 -0.088 -0.492 RESID 90 (I): 4.059 -0.134 ----- 0.525 0.361 0.881 RESID 91 (G): 7.448 ----- ----- 0.941 ----- 1.589 RESID 92 (K): 9.116 -0.319 ----- 0.070 -3.744 -0.379 RESID 93 (F): 0.943 0.227 ----- -1.024 -0.088 -0.224 RESID 94 (K): 0.266 -0.275 ----- -0.183 0.624 0.025 RESID 95 (R): -4.443 -0.036 ----- -0.538 0.372 0.119 RESID 96 (T): 0.738 -0.074 ----- -0.863 -0.133 -0.188 RESID 97 (D): 0.746 -0.102 ----- 0.062 -2.166 0.630 RESID 98 (N): 0.678 0.036 ----- -1.897 0.324 1.006 RESID 99 (G): -1.342 ----- ----- 0.067 ----- -0.412 RESID 100 (N): -0.210 0.247 ----- -0.212 -0.533 0.405 RESID 101 (E): -1.877 0.455 ----- -0.118 1.191 0.482 RESID 102 (L): -2.399 -0.189 ----- 1.243 0.052 0.861 RESID 103 (N): -1.630 0.399 ----- 0.199 -0.066 -0.642 RESID 104 (T): -0.516 0.439 ----- -3.271 -0.878 0.594 RESID 105 (V): ----- 0.679 ----- 0.406 2.216 ----- RESID 106 (R): -2.274 ----- ----- 1.959 2.734 0.123 RESID 107 (E): -2.316 0.024 ----- 0.880 0.859 0.386 RESID 108 (I): -0.171 0.609 ----- -2.410 1.416 0.509 RESID 109 (I): 1.004 0.150 ----- 0.581 0.710 0.766 RESID 110 (G): 2.895 ----- ----- 1.511 ----- 0.762 RESID 111 (D): 1.143 0.065 ----- -0.154 0.686 0.211 RESID 112 (E): 1.219 0.559 ----- 0.931 -0.781 -0.312 RESID 113 (L): 1.608 -0.465 ----- -0.013 -3.547 -0.489 RESID 114 (V): 1.024 -0.082 ----- 1.330 0.236 0.836 RESID 115 (Q): -0.287 0.831 ----- -0.591 -0.770 0.342 RESID 116 (T): -3.168 0.004 ----- 0.314 1.652 0.461 RESID 117 (Y): -1.174 -0.682 ----- 0.169 0.742 -0.184 RESID 118 (V): 0.955 0.285 ----- 1.635 -0.723 -0.422 RESID 119 (Y): -0.147 -0.313 ----- 1.334 2.370 -0.199 RESID 120 (E): -4.138 -0.361 ----- -1.456 0.671 1.244 RESID 121 (G): -5.360 ----- ----- -0.277 ----- -0.109 RESID 122 (V): 3.601 -0.174 ----- 1.345 -1.024 0.650 RESID 123 (E): 0.572 0.272 ----- -1.844 -0.580 -0.380 RESID 124 (A): -2.504 0.382 ----- 0.420 2.233 0.094 RESID 125 (K): -8.212 0.690 ----- -0.018 2.940 0.391 RESID 126 (R): -5.588 0.010 ----- 1.936 1.159 0.070 RESID 127 (I): -4.546 0.514 ----- 0.480 1.766 0.469 RESID 128 (F): -1.827 0.310 ----- -0.113 -0.719 1.454 RESID 129 (K): -3.514 1.162 ----- 0.652 0.533 1.659 RESID 130 (K): 4.163 -0.214 ----- 3.594 -1.251 1.048 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 123 Average Difference: 0.078 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 126 Average Difference: -0.116 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 124 Average Difference: -0.182 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 114 Average Difference: -0.269 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 123 Average Difference: -0.281 +/- 0.574 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 120.262 -7.195 RESID 2 (F): HA 4.440 4.440 4.797 -0.357 RESID 2 (F): CA 59.610 59.610 58.410 1.200 RESID 2 (F): CB 39.760 39.760 39.439 0.321 RESID 2 (F): H 8.270 8.270 8.366 -0.096 RESID 3 (D): N 118.589 118.589 119.171 -0.582 RESID 3 (D): HA 4.890 4.890 4.491 0.399 RESID 3 (D): CA 55.030 55.030 55.933 -0.903 RESID 3 (D): CB 39.460 39.460 40.386 -0.926 RESID 3 (D): H 7.554 7.554 8.317 -0.763 RESID 4 (S): N 120.654 120.654 118.817 1.837 RESID 4 (S): HA 4.250 4.250 4.677 -0.427 RESID 4 (S): CA 59.530 59.530 58.495 1.035 RESID 4 (S): CB 65.300 65.300 65.861 -0.561 RESID 4 (S): H 8.250 8.250 7.997 0.253 RESID 5 (T): N 115.812 115.812 119.900 -4.088 RESID 5 (T): HA 5.160 5.160 4.566 0.594 RESID 5 (T): CA 63.480 63.480 64.169 -0.689 RESID 5 (T): CB 69.630 69.630 69.468 0.162 RESID 5 (T): H 8.041 8.041 8.504 -0.463 RESID 6 (W): N 128.256 128.256 128.283 -0.027 RESID 6 (W): HA 5.240 5.240 5.420 -0.180 RESID 6 (W): CA 55.770 55.770 55.151 0.619 RESID 6 (W): CB 32.800 32.800 31.181 1.619 RESID 6 (W): H 9.514 9.514 9.299 0.215 RESID 7 (K): N 122.895 122.895 123.719 -0.824 RESID 7 (K): HA 5.490 5.490 5.019 0.471 RESID 7 (K): CA 54.680 54.680 54.976 -0.296 RESID 7 (K): CB 35.840 35.840 35.018 0.822 RESID 7 (K): H 9.954 9.954 8.736 1.218 RESID 8 (V): N 128.078 128.078 125.472 2.606 RESID 8 (V): HA 3.280 3.280 4.083 -0.803 RESID 8 (V): CA 64.810 64.810 63.435 1.375 RESID 8 (V): CB 31.790 31.790 32.836 -1.046 RESID 8 (V): H 8.780 8.780 8.001 0.779 RESID 9 (D): N 127.565 127.565 127.617 -0.052 RESID 9 (D): HA 4.930 4.930 4.594 0.336 RESID 9 (D): CA 55.750 55.750 56.436 -0.686 RESID 9 (D): CB 46.830 46.830 42.820 4.010 RESID 9 (D): H 9.712 9.712 8.247 1.465 RESID 10 (R): N 112.578 112.578 115.034 -2.456 RESID 10 (R): HA 4.740 4.740 4.522 0.218 RESID 10 (R): CA 55.200 55.200 54.498 0.702 RESID 10 (R): CB 31.470 31.470 32.771 -1.301 RESID 10 (R): H 7.823 7.823 7.568 0.255 RESID 11 (S): N 113.123 113.123 114.061 -0.938 RESID 11 (S): HA 5.270 5.270 4.657 0.613 RESID 11 (S): CA 57.490 57.490 57.145 0.345 RESID 11 (S): CB 66.620 66.620 66.117 0.503 RESID 11 (S): H 8.602 8.602 8.086 0.516 RESID 12 (E): N 121.867 121.867 120.642 1.225 RESID 12 (E): HA 4.760 4.760 4.551 0.209 RESID 12 (E): CA 55.420 55.420 55.904 -0.484 RESID 12 (E): CB 33.060 33.060 32.671 0.389 RESID 12 (E): H 9.447 9.447 9.078 0.369 RESID 13 (N): N 121.822 121.822 121.513 0.309 RESID 13 (N): HA 4.720 4.720 4.424 0.296 RESID 13 (N): CA 54.200 54.200 54.876 -0.675 RESID 13 (N): CB 39.870 39.870 37.596 2.275 RESID 13 (N): H 9.350 9.350 9.177 0.173 RESID 14 (Y): N 120.082 120.082 119.173 0.909 RESID 14 (Y): HA 4.290 4.290 3.846 0.444 RESID 14 (Y): CA 60.700 60.700 62.187 -1.487 RESID 14 (Y): CB 39.620 39.620 38.249 1.371 RESID 14 (Y): H 8.357 8.357 8.113 0.244 RESID 15 (D): N 118.245 118.245 118.503 -0.258 RESID 15 (D): HA 4.060 4.060 4.423 -0.363 RESID 15 (D): CA 58.620 58.620 58.051 0.569 RESID 15 (D): CB 41.140 41.140 40.116 1.024 RESID 15 (D): H 8.562 8.562 8.776 -0.214 RESID 16 (K): N 118.806 118.806 119.800 -0.994 RESID 16 (K): HA 4.050 4.050 4.096 -0.046 RESID 16 (K): CA 58.610 58.610 59.737 -1.127 RESID 16 (K): CB 31.550 31.550 32.344 -0.794 RESID 16 (K): H 7.801 7.801 7.491 0.310 RESID 17 (F): N 120.733 120.733 117.311 3.422 RESID 17 (F): HA 4.020 4.020 4.307 -0.287 RESID 17 (F): CA 61.620 61.620 59.782 1.838 RESID 17 (F): CB 40.250 40.250 38.085 2.165 RESID 17 (F): H 7.543 7.543 7.843 -0.300 RESID 18 (M): N 117.590 117.590 118.200 -0.610 RESID 18 (M): HA 3.210 3.210 4.092 -0.882 RESID 18 (M): CA 59.860 59.860 58.825 1.036 RESID 18 (M): CB 34.110 34.110 31.752 2.358 RESID 18 (M): H 8.063 8.063 7.745 0.318 RESID 19 (E): N 120.480 120.480 119.395 1.085 RESID 19 (E): HA 3.830 3.830 4.267 -0.437 RESID 19 (E): CA 60.040 60.040 58.416 1.624 RESID 19 (E): CB 29.790 29.790 29.169 0.621 RESID 19 (E): H 8.430 8.430 8.024 0.406 RESID 20 (K): N 122.631 122.631 120.725 1.906 RESID 20 (K): HA 4.070 4.070 4.190 -0.120 RESID 20 (K): CA 57.400 57.400 58.491 -1.091 RESID 20 (K): CB 31.940 31.940 32.715 -0.775 RESID 20 (K): H 8.080 8.080 8.053 0.027 RESID 21 (M): N 114.794 114.794 115.836 -1.042 RESID 21 (M): HA 3.810 3.810 4.426 -0.616 RESID 21 (M): CA 56.310 56.310 54.986 1.324 RESID 21 (M): CB 32.729 32.729 33.945 -1.216 RESID 21 (M): H 7.554 7.554 8.281 -0.727 RESID 22 (G): N 107.423 107.423 108.389 -0.966 RESID 22 (G): CA 45.310 45.310 45.424 -0.114 RESID 22 (G): H 7.718 7.718 7.460 0.258 RESID 23 (V): N 121.380 121.380 120.809 0.571 RESID 23 (V): HA 3.770 3.770 4.104 -0.334 RESID 23 (V): CA 62.650 62.650 61.042 1.608 RESID 23 (V): CB 32.060 32.060 32.344 -0.284 RESID 23 (V): H 7.491 7.491 7.744 -0.253 RESID 24 (N): N 127.861 127.861 125.623 2.238 RESID 24 (N): HA 4.430 4.430 4.505 -0.075 RESID 24 (N): CA 54.090 54.090 53.272 0.818 RESID 24 (N): CB 39.330 39.330 39.157 0.173 RESID 24 (N): H 8.780 8.780 8.536 0.244 RESID 25 (I): N 121.002 121.002 120.507 0.495 RESID 25 (I): HA 3.660 3.660 3.960 -0.300 RESID 25 (I): CA 65.350 65.350 62.515 2.835 RESID 25 (I): CB 38.910 38.910 37.948 0.962 RESID 25 (I): H 8.494 8.494 8.437 0.057 RESID 26 (V): N 121.014 121.014 119.219 1.795 RESID 26 (V): HA 3.680 3.680 3.685 -0.005 RESID 26 (V): CA 66.080 66.080 66.567 -0.486 RESID 26 (V): CB 31.930 31.930 31.064 0.866 RESID 26 (V): H 7.569 7.569 8.163 -0.594 RESID 27 (K): N 118.674 118.674 117.320 1.354 RESID 27 (K): HA 4.140 4.140 4.221 -0.081 RESID 27 (K): CA 58.240 58.240 57.925 0.315 RESID 27 (K): CB 32.610 32.610 32.632 -0.022 RESID 27 (K): H 7.729 7.729 7.669 0.060 RESID 28 (R): N 119.667 119.667 120.103 -0.436 RESID 28 (R): HA 3.740 3.740 4.117 -0.377 RESID 28 (R): CA 60.040 60.040 58.310 1.730 RESID 28 (R): CB 30.760 30.760 29.732 1.028 RESID 28 (R): H 8.418 8.418 7.730 0.688 RESID 29 (K): N 118.502 118.502 118.767 -0.265 RESID 29 (K): HA 4.040 4.040 3.949 0.091 RESID 29 (K): CA 59.460 59.460 59.890 -0.430 RESID 29 (K): CB 32.440 32.440 32.270 0.170 RESID 29 (K): H 7.611 7.611 8.422 -0.811 RESID 30 (L): N 119.200 119.200 114.837 4.363 RESID 30 (L): HA 4.170 4.170 4.498 -0.328 RESID 30 (L): CA 57.560 57.560 55.057 2.503 RESID 30 (L): CB 42.320 42.320 42.787 -0.467 RESID 30 (L): H 7.292 7.292 7.453 -0.161 RESID 31 (A): N 120.380 120.380 120.998 -0.618 RESID 31 (A): HA 4.080 4.080 4.208 -0.128 RESID 31 (A): CA 54.370 54.370 52.889 1.482 RESID 31 (A): CB 19.300 19.300 18.530 0.770 RESID 31 (A): H 8.257 8.257 7.382 0.875 RESID 32 (A): N 117.152 117.152 120.370 -3.218 RESID 32 (A): HA 4.130 4.130 3.184 0.946 RESID 32 (A): CA 54.060 54.060 54.332 -0.272 RESID 32 (A): CB 18.710 18.710 19.067 -0.357 RESID 32 (A): H 7.320 7.320 7.980 -0.660 RESID 33 (H): N 115.869 115.869 109.300 6.569 RESID 33 (H): HA 5.000 5.000 4.332 0.668 RESID 33 (H): CA 54.200 54.200 55.987 -1.787 RESID 33 (H): CB 28.310 28.310 28.724 -0.414 RESID 33 (H): H 7.675 7.675 7.812 -0.137 RESID 34 (D): N 117.892 117.892 123.255 -5.363 RESID 34 (D): HA 4.200 4.200 4.440 -0.240 RESID 34 (D): CA 54.450 54.450 57.272 -2.822 RESID 34 (D): CB 40.740 40.740 40.584 0.156 RESID 34 (D): H 7.430 7.430 8.069 -0.639 RESID 35 (N): N 118.996 118.996 115.714 3.282 RESID 35 (N): HA 4.310 4.310 4.863 -0.553 RESID 35 (N): CA 53.650 53.650 52.419 1.231 RESID 35 (N): CB 37.760 37.760 38.579 -0.819 RESID 35 (N): H 9.086 9.086 8.438 0.648 RESID 36 (L): N 118.708 118.708 123.546 -4.838 RESID 36 (L): CA 57.330 57.330 54.955 2.375 RESID 36 (L): CB 42.810 42.810 42.853 -0.043 RESID 36 (L): H 6.914 6.914 7.019 -0.105 RESID 37 (K): N 126.148 126.148 128.647 -2.499 RESID 37 (K): HA 5.650 5.650 4.938 0.712 RESID 37 (K): CA 55.170 55.170 54.440 0.730 RESID 37 (K): CB 36.200 36.200 33.595 2.605 RESID 37 (K): H 9.246 9.246 8.104 1.142 RESID 38 (L): N 122.300 122.300 128.967 -6.667 RESID 38 (L): HA 5.550 5.550 4.890 0.660 RESID 38 (L): CA 52.870 52.870 53.775 -0.905 RESID 38 (L): CB 46.720 46.720 45.604 1.116 RESID 38 (L): H 9.324 9.324 9.299 0.026 RESID 39 (T): N 120.586 120.586 121.130 -0.544 RESID 39 (T): HA 5.280 5.280 4.943 0.337 RESID 39 (T): CA 62.950 62.950 61.285 1.665 RESID 39 (T): CB 70.590 70.590 71.331 -0.741 RESID 39 (T): H 9.191 9.191 7.657 1.534 RESID 40 (I): N 128.371 128.371 123.581 4.790 RESID 40 (I): HA 4.860 4.860 4.493 0.367 RESID 40 (I): CA 61.570 61.570 60.156 1.414 RESID 40 (I): CB 40.060 40.060 40.992 -0.932 RESID 40 (I): H 8.531 8.531 8.698 -0.167 RESID 41 (T): N 120.285 120.285 121.345 -1.060 RESID 41 (T): HA 4.510 4.510 4.872 -0.362 RESID 41 (T): CA 60.930 60.930 60.298 0.632 RESID 41 (T): CB 71.450 71.450 71.384 0.066 RESID 41 (T): H 8.624 8.624 7.915 0.709 RESID 42 (Q): N 126.369 126.369 120.809 5.560 RESID 42 (Q): CA 54.400 54.400 55.606 -1.206 RESID 42 (Q): CB 30.560 30.560 31.265 -0.705 RESID 42 (Q): H 9.050 9.050 8.357 0.693 RESID 43 (E): N 128.036 128.036 123.978 4.058 RESID 43 (E): HA 4.400 4.400 4.469 -0.069 RESID 43 (E): CA 55.020 55.020 56.260 -1.240 RESID 43 (E): CB 31.630 31.630 31.822 -0.192 RESID 43 (E): H 8.807 8.807 8.808 -0.001 RESID 44 (G): N 117.000 117.000 114.120 2.880 RESID 44 (G): CA 47.460 47.460 45.914 1.546 RESID 44 (G): H 9.060 9.060 8.390 0.670 RESID 45 (N): N 124.910 124.910 119.528 5.382 RESID 45 (N): HA 4.830 4.830 4.683 0.147 RESID 45 (N): CA 53.040 53.040 53.165 -0.125 RESID 45 (N): CB 39.050 39.050 38.482 0.568 RESID 45 (N): H 8.769 8.769 8.575 0.194 RESID 46 (K): N 120.293 120.293 119.893 0.400 RESID 46 (K): HA 4.890 4.890 4.853 0.037 RESID 46 (K): CA 55.760 55.760 55.422 0.338 RESID 46 (K): CB 34.610 34.610 35.158 -0.548 RESID 46 (K): H 7.873 7.873 7.774 0.099 RESID 47 (F): N 127.531 127.531 120.138 7.393 RESID 47 (F): HA 4.700 4.700 4.982 -0.282 RESID 47 (F): CA 56.450 56.450 53.757 2.693 RESID 47 (F): CB 43.050 43.050 42.498 0.552 RESID 47 (F): H 9.130 9.130 8.973 0.157 RESID 48 (T): N 115.162 115.162 117.234 -2.072 RESID 48 (T): HA 4.770 4.770 4.556 0.214 RESID 48 (T): CA 62.090 62.090 61.934 0.156 RESID 48 (T): CB 70.280 70.280 70.173 0.107 RESID 48 (T): H 8.318 8.318 8.299 0.019 RESID 49 (V): N 127.272 127.272 127.554 -0.282 RESID 49 (V): HA 4.840 4.840 4.438 0.402 RESID 49 (V): CA 61.110 61.110 61.443 -0.333 RESID 49 (V): CB 34.330 34.330 32.398 1.932 RESID 49 (V): H 9.580 9.580 9.073 0.507 RESID 50 (K): N 127.439 127.439 129.030 -1.591 RESID 50 (K): HA 4.993 4.993 4.561 0.432 RESID 50 (K): CA 55.500 55.500 55.489 0.011 RESID 50 (K): CB 33.320 33.320 33.925 -0.605 RESID 50 (K): H 9.175 9.175 8.630 0.545 RESID 51 (E): N 128.140 128.140 125.931 2.209 RESID 51 (E): HA 5.090 5.090 5.282 -0.192 RESID 51 (E): CA 55.160 55.160 55.254 -0.094 RESID 51 (E): CB 31.450 31.450 33.340 -1.890 RESID 51 (E): H 9.173 9.173 8.847 0.326 RESID 52 (S): N 120.997 120.997 118.832 2.165 RESID 52 (S): CA 56.630 56.630 57.736 -1.106 RESID 52 (S): CB 65.290 65.290 66.753 -1.463 RESID 52 (S): H 9.015 9.015 8.300 0.715 RESID 53 (S): N 117.567 117.567 117.958 -0.391 RESID 53 (S): CA 56.780 56.780 56.828 -0.048 RESID 53 (S): CB 68.320 68.320 65.561 2.759 RESID 53 (S): H 9.013 9.013 8.126 0.887 RESID 54 (A): N 119.830 119.830 123.502 -3.672 RESID 54 (A): HA 4.030 4.030 3.907 0.123 RESID 54 (A): CA 54.030 54.030 54.568 -0.538 RESID 54 (A): CB 18.380 18.380 18.500 -0.120 RESID 54 (A): H 9.009 9.009 8.370 0.639 RESID 55 (F): N 112.640 112.640 116.582 -3.942 RESID 55 (F): H 8.050 8.050 7.970 0.080 RESID 57 (N): N 119.170 119.170 116.080 3.090 RESID 57 (N): HA 5.840 5.840 4.908 0.932 RESID 57 (N): CA 53.190 53.190 52.607 0.583 RESID 57 (N): CB 40.990 40.990 40.952 0.038 RESID 57 (N): H 8.487 8.487 8.257 0.230 RESID 58 (I): N 117.653 117.653 117.772 -0.119 RESID 58 (I): HA 4.860 4.860 4.501 0.359 RESID 58 (I): CA 60.150 60.150 60.480 -0.329 RESID 58 (I): CB 43.590 43.590 42.474 1.116 RESID 58 (I): H 8.803 8.803 7.927 0.876 RESID 59 (E): N 123.376 123.376 121.786 1.590 RESID 59 (E): HA 5.260 5.260 4.752 0.508 RESID 59 (E): CA 60.170 60.170 55.646 4.524 RESID 59 (E): CB 32.900 32.900 32.422 0.478 RESID 59 (E): H 8.519 8.519 8.249 0.270 RESID 60 (V): N 127.157 127.157 118.614 8.543 RESID 60 (V): HA 4.460 4.460 4.296 0.164 RESID 60 (V): CA 61.730 61.730 61.659 0.071 RESID 60 (V): CB 35.030 35.030 36.218 -1.188 RESID 60 (V): H 9.227 9.227 8.858 0.369 RESID 61 (V): N 125.109 125.109 125.392 -0.283 RESID 61 (V): HA 5.160 5.160 4.301 0.859 RESID 61 (V): CA 60.350 60.350 62.610 -2.260 RESID 61 (V): CB 34.600 34.600 32.717 1.883 RESID 61 (V): H 8.179 8.179 8.217 -0.038 RESID 62 (F): N 121.713 121.713 123.185 -1.472 RESID 62 (F): HA 4.840 4.840 4.629 0.211 RESID 62 (F): CA 55.320 55.320 56.128 -0.808 RESID 62 (F): CB 41.060 41.060 43.167 -2.107 RESID 62 (F): H 8.432 8.432 9.078 -0.646 RESID 63 (E): N 119.775 119.775 123.527 -3.752 RESID 63 (E): HA 5.330 5.330 4.783 0.547 RESID 63 (E): CA 53.700 53.700 55.175 -1.475 RESID 63 (E): CB 32.720 32.720 33.322 -0.602 RESID 63 (E): H 9.386 9.386 8.631 0.755 RESID 64 (L): N 124.568 124.568 126.843 -2.275 RESID 64 (L): HA 4.530 4.530 4.198 0.332 RESID 64 (L): CA 56.770 56.770 55.970 0.800 RESID 64 (L): CB 41.390 41.390 41.001 0.389 RESID 64 (L): H 8.834 8.834 8.844 -0.010 RESID 65 (G): N 108.336 108.336 113.336 -5.000 RESID 65 (G): CA 46.210 46.210 44.927 1.283 RESID 65 (G): H 9.299 9.299 8.610 0.689 RESID 66 (V): N 121.972 121.972 118.097 3.875 RESID 66 (V): HA 4.380 4.380 4.440 -0.060 RESID 66 (V): CA 62.660 62.660 60.524 2.136 RESID 66 (V): CB 32.900 32.900 35.274 -2.374 RESID 66 (V): H 7.905 7.905 7.682 0.223 RESID 67 (T): N 129.168 129.168 117.195 11.973 RESID 67 (T): HA 4.390 4.390 4.605 -0.215 RESID 67 (T): CA 64.580 64.580 63.163 1.417 RESID 67 (T): CB 69.140 69.140 69.618 -0.478 RESID 67 (T): H 8.784 8.784 8.258 0.526 RESID 68 (F): N 126.387 126.387 125.541 0.846 RESID 68 (F): HA 5.120 5.120 4.639 0.481 RESID 68 (F): CA 56.240 56.240 57.088 -0.848 RESID 68 (F): CB 41.980 41.980 40.720 1.260 RESID 68 (F): H 9.687 9.687 8.763 0.924 RESID 69 (N): N 116.298 116.298 122.330 -6.032 RESID 69 (N): HA 5.340 5.340 4.911 0.429 RESID 69 (N): CA 51.630 51.630 52.771 -1.141 RESID 69 (N): CB 40.640 40.640 40.789 -0.150 RESID 69 (N): H 8.370 8.370 8.328 0.042 RESID 70 (Y): N 120.913 120.913 124.092 -3.179 RESID 70 (Y): H 8.655 8.655 8.269 0.386 RESID 73 (A): HA 3.760 3.760 4.036 -0.276 RESID 73 (A): CA 53.600 53.600 54.417 -0.817 RESID 73 (A): CB 17.960 17.960 18.766 -0.806 RESID 74 (D): N 113.641 113.641 118.201 -4.560 RESID 74 (D): CA 52.960 52.960 53.821 -0.861 RESID 74 (D): CB 39.210 39.210 40.868 -1.658 RESID 74 (D): H 8.575 8.575 8.077 0.498 RESID 75 (G): N 107.874 107.874 108.437 -0.563 RESID 75 (G): CA 44.800 44.800 46.236 -1.436 RESID 75 (G): H 7.745 7.745 8.275 -0.530 RESID 76 (T): N 119.192 119.192 115.088 4.104 RESID 76 (T): CA 64.980 64.980 61.944 3.037 RESID 76 (T): CB 68.240 68.240 70.318 -2.078 RESID 76 (T): H 7.724 7.724 7.620 0.104 RESID 77 (E): N 128.678 128.678 118.428 10.250 RESID 77 (E): CA 56.450 56.450 57.020 -0.570 RESID 77 (E): CB 31.500 31.500 27.772 3.728 RESID 77 (E): H 8.468 8.468 8.034 0.434 RESID 78 (L): N 124.431 124.431 123.284 1.147 RESID 78 (L): HA 5.130 5.130 4.897 0.233 RESID 78 (L): CA 53.230 53.230 54.139 -0.909 RESID 78 (L): CB 45.400 45.400 45.814 -0.414 RESID 78 (L): H 8.875 8.875 7.574 1.301 RESID 79 (R): HA 5.390 5.390 5.309 0.081 RESID 79 (R): CA 54.560 54.560 54.867 -0.307 RESID 79 (R): CB 33.860 33.860 33.347 0.513 RESID 80 (G): N 115.450 115.450 113.331 2.119 RESID 80 (G): CA 46.730 46.730 45.430 1.300 RESID 80 (G): H 9.026 9.026 8.308 0.718 RESID 81 (T): N 106.379 106.379 111.980 -5.601 RESID 81 (T): HA 4.680 4.680 5.261 -0.581 RESID 81 (T): CA 59.010 59.010 60.957 -1.947 RESID 81 (T): CB 73.140 73.140 71.490 1.650 RESID 81 (T): H 6.937 6.937 8.045 -1.108 RESID 82 (W): N 120.025 120.025 120.989 -0.964 RESID 82 (W): HA 5.350 5.350 5.109 0.241 RESID 82 (W): CA 56.400 56.400 57.154 -0.754 RESID 82 (W): CB 33.630 33.630 32.314 1.316 RESID 82 (W): H 9.126 9.126 8.131 0.995 RESID 83 (S): N 115.180 115.180 119.671 -4.491 RESID 83 (S): HA 5.490 5.490 4.554 0.936 RESID 83 (S): CA 57.080 57.080 55.869 1.211 RESID 83 (S): CB 65.680 65.680 65.864 -0.184 RESID 83 (S): H 9.045 9.045 8.383 0.662 RESID 84 (L): N 125.420 125.420 124.972 0.448 RESID 84 (L): HA 5.200 5.200 4.220 0.980 RESID 84 (L): CA 54.600 54.600 54.094 0.505 RESID 84 (L): CB 45.130 45.130 44.224 0.906 RESID 84 (L): H 8.889 8.889 8.415 0.474 RESID 85 (E): N 127.397 127.397 125.195 2.202 RESID 85 (E): HA 4.610 4.610 4.511 0.099 RESID 85 (E): CA 55.310 55.310 55.409 -0.099 RESID 85 (E): CB 31.470 31.470 30.695 0.775 RESID 85 (E): H 8.964 8.964 8.841 0.123 RESID 86 (G): N 117.395 117.395 116.119 1.276 RESID 86 (G): CA 47.580 47.580 46.814 0.766 RESID 86 (G): H 9.039 9.039 8.712 0.327 RESID 87 (N): N 122.457 122.457 123.608 -1.151 RESID 87 (N): HA 4.820 4.820 5.064 -0.244 RESID 87 (N): CA 53.170 53.170 52.940 0.230 RESID 87 (N): CB 38.800 38.800 39.625 -0.825 RESID 87 (N): H 8.765 8.765 8.741 0.024 RESID 88 (K): N 117.971 117.971 118.560 -0.589 RESID 88 (K): HA 4.960 4.960 5.003 -0.043 RESID 88 (K): CA 56.000 56.000 54.971 1.029 RESID 88 (K): CB 35.580 35.580 36.370 -0.790 RESID 88 (K): H 7.986 7.986 7.652 0.334 RESID 89 (L): N 122.876 122.876 118.340 4.536 RESID 89 (L): HA 5.010 5.010 4.664 0.346 RESID 89 (L): CA 53.450 53.450 53.711 -0.261 RESID 89 (L): CB 43.856 43.856 43.706 0.150 RESID 89 (L): H 8.622 8.622 8.001 0.621 RESID 90 (I): N 124.780 124.780 119.257 5.523 RESID 90 (I): HA 4.600 4.600 4.641 -0.041 RESID 90 (I): CA 60.250 60.250 58.193 2.058 RESID 90 (I): CB 38.760 38.760 39.300 -0.540 RESID 90 (I): H 9.589 9.589 8.490 1.099 RESID 91 (G): N 121.700 121.700 112.464 9.236 RESID 91 (G): CA 44.680 44.680 43.772 0.908 RESID 91 (G): H 9.620 9.620 8.702 0.918 RESID 92 (K): N 127.600 127.600 120.521 7.079 RESID 92 (K): HA 4.710 4.710 5.270 -0.560 RESID 92 (K): CA 55.450 55.450 54.993 0.457 RESID 92 (K): CB 33.530 33.530 37.366 -3.836 RESID 92 (K): H 7.730 7.730 9.043 -1.313 RESID 93 (F): N 122.003 122.003 120.004 1.999 RESID 93 (F): HA 5.200 5.200 4.968 0.232 RESID 93 (F): CA 55.960 55.960 56.888 -0.928 RESID 93 (F): CB 44.350 44.350 44.271 0.079 RESID 93 (F): H 8.443 8.443 9.239 -0.796 RESID 94 (K): N 119.319 119.319 119.629 -0.310 RESID 94 (K): HA 5.050 5.050 5.405 -0.355 RESID 94 (K): CA 55.150 55.150 55.221 -0.071 RESID 94 (K): CB 36.180 36.180 35.643 0.537 RESID 94 (K): H 8.803 8.803 8.806 -0.003 RESID 95 (R): N 122.142 122.142 126.621 -4.479 RESID 95 (R): HA 4.760 4.760 4.871 -0.111 RESID 95 (R): CA 56.030 56.030 55.628 0.402 RESID 95 (R): CB 31.720 31.720 30.771 0.949 RESID 95 (R): H 8.738 8.738 8.501 0.237 RESID 96 (T): N 117.210 117.210 116.836 0.374 RESID 96 (T): HA 4.060 4.060 4.129 -0.069 RESID 96 (T): CA 64.140 64.140 64.666 -0.526 RESID 96 (T): CB 68.570 68.570 68.617 -0.047 RESID 96 (T): H 8.520 8.520 8.749 -0.229 RESID 97 (D): N 120.647 120.647 120.262 0.385 RESID 97 (D): HA 4.330 4.330 4.426 -0.096 RESID 97 (D): CA 56.200 56.200 56.068 0.132 RESID 97 (D): CB 38.860 38.860 41.159 -2.299 RESID 97 (D): H 8.932 8.932 8.606 0.326 RESID 98 (N): N 116.362 116.362 115.187 1.175 RESID 98 (N): HA 4.750 4.750 4.720 0.030 RESID 98 (N): CA 51.640 51.640 53.510 -1.870 RESID 98 (N): CB 39.340 39.340 39.230 0.110 RESID 98 (N): H 8.614 8.614 7.573 1.041 RESID 99 (G): N 107.794 107.794 108.975 -1.181 RESID 99 (G): CA 46.300 46.300 46.190 0.111 RESID 99 (G): H 7.811 7.811 8.319 -0.508 RESID 100 (N): N 118.972 118.972 118.793 0.179 RESID 100 (N): HA 4.690 4.690 4.657 0.033 RESID 100 (N): CA 53.210 53.210 54.064 -0.854 RESID 100 (N): CB 38.970 38.970 40.266 -1.296 RESID 100 (N): H 8.416 8.416 7.844 0.572 RESID 101 (E): N 119.642 119.642 121.391 -1.749 RESID 101 (E): HA 4.790 4.790 4.382 0.408 RESID 101 (E): CA 57.020 57.020 57.114 -0.094 RESID 101 (E): CB 31.970 31.970 30.610 1.360 RESID 101 (E): H 8.730 8.730 8.743 -0.013 RESID 102 (L): N 125.033 125.033 127.695 -2.662 RESID 102 (L): HA 5.200 5.200 5.407 -0.207 RESID 102 (L): CA 55.260 55.260 54.326 0.934 RESID 102 (L): CB 45.870 45.870 45.650 0.220 RESID 102 (L): H 8.908 8.908 8.066 0.842 RESID 103 (N): N 123.919 123.919 125.195 -1.276 RESID 103 (N): HA 5.670 5.670 5.332 0.338 RESID 103 (N): CA 52.150 52.150 52.383 -0.232 RESID 103 (N): CB 41.970 41.970 42.341 -0.371 RESID 103 (N): H 8.452 8.452 9.588 -1.136 RESID 104 (T): N 117.100 117.100 113.280 3.820 RESID 104 (T): HA 5.530 5.530 4.879 0.651 RESID 104 (T): CA 58.550 58.550 61.065 -2.515 RESID 104 (T): CB 70.450 70.450 70.486 -0.036 RESID 104 (T): H 9.050 9.050 8.617 0.433 RESID 105 (V): HA 5.290 5.290 4.338 0.952 RESID 105 (V): CA 61.070 61.070 61.274 -0.204 RESID 105 (V): CB 36.290 36.290 34.348 1.942 RESID 106 (R): N 124.249 124.249 126.026 -1.777 RESID 106 (R): CA 54.890 54.890 54.528 0.362 RESID 106 (R): CB 33.890 33.890 32.380 1.510 RESID 106 (R): H 9.466 9.466 8.206 1.260 RESID 107 (E): N 120.784 120.784 122.866 -2.082 RESID 107 (E): HA 4.960 4.960 4.818 0.142 RESID 107 (E): CA 54.810 54.810 53.818 0.992 RESID 107 (E): CB 33.800 33.800 32.629 1.171 RESID 107 (E): H 8.605 8.605 8.189 0.416 RESID 108 (I): N 124.182 124.182 122.095 2.087 RESID 108 (I): HA 4.780 4.780 4.328 0.452 RESID 108 (I): CA 59.050 59.050 60.089 -1.039 RESID 108 (I): CB 36.670 36.670 35.800 0.870 RESID 108 (I): H 8.732 8.732 8.720 0.012 RESID 109 (I): N 129.631 129.631 128.622 1.009 RESID 109 (I): HA 4.250 4.250 4.105 0.145 RESID 109 (I): CA 61.100 61.100 60.591 0.509 RESID 109 (I): CB 39.290 39.290 38.845 0.445 RESID 109 (I): H 8.903 8.903 7.873 1.030 RESID 110 (G): N 119.473 119.473 117.029 2.444 RESID 110 (G): CA 47.690 47.690 46.166 1.524 RESID 110 (G): H 9.123 9.123 8.475 0.648 RESID 111 (D): N 123.998 123.998 123.866 0.132 RESID 111 (D): HA 4.750 4.750 4.735 0.015 RESID 111 (D): CA 54.100 54.100 54.033 0.067 RESID 111 (D): CB 41.490 41.490 40.767 0.723 RESID 111 (D): H 8.699 8.699 8.514 0.185 RESID 112 (E): N 118.194 118.194 117.438 0.756 RESID 112 (E): HA 5.150 5.150 4.739 0.411 RESID 112 (E): CA 55.560 55.560 54.565 0.996 RESID 112 (E): CB 33.200 33.200 34.013 -0.813 RESID 112 (E): H 7.924 7.924 8.279 -0.355 RESID 113 (L): N 123.501 123.501 120.201 3.300 RESID 113 (L): HA 4.400 4.400 5.018 -0.618 RESID 113 (L): CA 54.140 54.140 53.742 0.398 RESID 113 (L): CB 42.180 42.180 44.877 -2.697 RESID 113 (L): H 7.851 7.851 8.346 -0.495 RESID 114 (V): N 127.898 127.898 125.336 2.562 RESID 114 (V): HA 4.520 4.520 4.681 -0.161 RESID 114 (V): CA 62.290 62.290 59.829 2.461 RESID 114 (V): CB 33.430 33.430 33.108 0.323 RESID 114 (V): H 9.357 9.357 8.590 0.767 RESID 115 (Q): N 130.218 130.218 129.419 0.799 RESID 115 (Q): HA 5.710 5.710 5.125 0.585 RESID 115 (Q): CA 53.930 53.930 54.759 -0.829 RESID 115 (Q): CB 30.060 30.060 31.535 -1.475 RESID 115 (Q): H 9.552 9.552 9.309 0.243 RESID 116 (T): N 121.078 121.078 119.483 1.595 RESID 116 (T): HA 5.080 5.080 5.000 0.080 RESID 116 (T): CA 61.800 61.800 62.125 -0.325 RESID 116 (T): CB 70.470 70.470 70.035 0.435 RESID 116 (T): H 8.832 8.832 9.044 -0.212 RESID 117 (Y): N 125.712 125.712 126.775 -1.063 RESID 117 (Y): HA 4.950 4.950 5.753 -0.803 RESID 117 (Y): CA 56.430 56.430 56.233 0.196 RESID 117 (Y): CB 42.110 42.110 41.611 0.499 RESID 117 (Y): H 9.440 9.440 9.806 -0.366 RESID 118 (V): N 120.314 120.314 120.379 -0.065 RESID 118 (V): HA 5.350 5.350 5.218 0.132 RESID 118 (V): CA 62.170 62.170 60.118 2.052 RESID 118 (V): CB 34.810 34.810 36.473 -1.663 RESID 118 (V): H 9.026 9.026 9.502 -0.476 RESID 119 (Y): N 127.564 127.564 128.284 -0.720 RESID 119 (Y): HA 4.940 4.940 5.261 -0.321 RESID 119 (Y): CA 58.170 58.170 56.715 1.455 RESID 119 (Y): CB 43.490 43.490 40.937 2.553 RESID 119 (Y): H 9.041 9.041 9.465 -0.424 RESID 120 (E): N 125.533 125.533 125.560 -0.027 RESID 120 (E): HA 3.430 3.430 3.662 -0.232 RESID 120 (E): CA 56.140 56.140 57.277 -1.137 RESID 120 (E): CB 28.400 28.400 27.820 0.580 RESID 120 (E): H 9.509 9.509 8.279 1.230 RESID 121 (G): N 102.076 102.076 110.346 -8.270 RESID 121 (G): CA 45.480 45.480 45.513 -0.033 RESID 121 (G): H 8.374 8.374 8.504 -0.130 RESID 122 (V): N 123.797 123.797 124.603 -0.806 RESID 122 (V): HA 4.190 4.190 4.037 0.153 RESID 122 (V): CA 62.660 62.660 63.324 -0.664 RESID 122 (V): CB 32.980 32.980 32.837 0.143 RESID 122 (V): H 8.371 8.371 7.619 0.752 RESID 123 (E): N 126.257 126.257 127.926 -1.669 RESID 123 (E): HA 5.670 5.670 5.428 0.242 RESID 123 (E): CA 54.010 54.010 55.170 -1.160 RESID 123 (E): CB 32.850 32.850 33.140 -0.290 RESID 123 (E): H 8.511 8.511 8.759 -0.248 RESID 124 (A): N 126.354 126.354 129.616 -3.262 RESID 124 (A): HA 5.150 5.150 4.813 0.337 RESID 124 (A): CA 50.860 50.860 50.583 0.277 RESID 124 (A): CB 24.060 24.060 21.797 2.263 RESID 124 (A): H 9.258 9.258 9.424 -0.166 RESID 125 (K): N 115.989 115.989 122.492 -6.503 RESID 125 (K): HA 5.760 5.760 5.519 0.241 RESID 125 (K): CA 55.130 55.130 54.452 0.678 RESID 125 (K): CB 38.130 38.130 36.286 1.844 RESID 125 (K): H 8.847 8.847 8.763 0.084 RESID 126 (R): N 120.557 120.557 120.743 -0.186 RESID 126 (R): HA 4.750 4.750 4.742 0.008 RESID 126 (R): CA 56.940 56.940 56.261 0.679 RESID 126 (R): CB 34.040 34.040 33.366 0.674 RESID 126 (R): H 9.241 9.241 9.288 -0.047 RESID 127 (I): N 122.970 122.970 127.378 -4.408 RESID 127 (I): HA 5.020 5.020 4.562 0.458 RESID 127 (I): CA 61.670 61.670 61.302 0.368 RESID 127 (I): CB 40.200 40.200 38.370 1.830 RESID 127 (I): H 8.785 8.785 8.288 0.497 RESID 128 (F): N 126.381 126.381 128.913 -2.532 RESID 128 (F): HA 5.260 5.260 4.910 0.350 RESID 128 (F): CA 56.050 56.050 56.482 -0.432 RESID 128 (F): CB 42.730 42.730 43.235 -0.505 RESID 128 (F): H 10.070 10.070 9.176 0.894 RESID 129 (K): N 118.294 118.294 122.324 -4.030 RESID 129 (K): HA 5.310 5.310 4.141 1.169 RESID 129 (K): CA 54.740 54.740 54.091 0.649 RESID 129 (K): CB 37.070 37.070 37.248 -0.178 RESID 129 (K): H 8.866 8.866 7.036 1.830 RESID 130 (K): N 123.147 123.147 119.032 4.115 RESID 130 (K): HA 4.090 4.090 4.328 -0.238 RESID 130 (K): CA 57.790 57.790 54.269 3.521 RESID 130 (K): CB 33.020 33.020 34.446 -1.426 RESID 130 (K): H 9.057 9.057 8.008 1.049 N HA C CA CB H RESID 3 (D): -0.582 0.399 ----- -0.903 -0.926 -0.763 RESID 4 (S): 1.837 -0.427 ----- 1.035 -0.561 0.253 RESID 5 (T): -4.088 0.594 ----- -0.689 0.162 -0.463 RESID 6 (W): -0.027 -0.180 ----- 0.619 1.619 0.215 RESID 7 (K): -0.824 0.471 ----- -0.296 0.822 1.218 RESID 8 (V): 2.606 -0.803 ----- 1.375 -1.046 0.779 RESID 9 (D): -0.052 0.336 ----- -0.686 4.010 1.465 RESID 10 (R): -2.456 0.218 ----- 0.702 -1.301 0.255 RESID 11 (S): -0.938 0.613 ----- 0.345 0.503 0.516 RESID 12 (E): 1.225 0.209 ----- -0.484 0.389 0.369 RESID 13 (N): 0.309 0.296 ----- -0.675 2.275 0.173 RESID 14 (Y): 0.909 0.444 ----- -1.487 1.371 0.244 RESID 15 (D): -0.258 -0.363 ----- 0.569 1.024 -0.214 RESID 16 (K): -0.994 -0.046 ----- -1.127 -0.794 0.310 RESID 17 (F): 3.422 -0.287 ----- 1.838 2.165 -0.300 RESID 18 (M): -0.610 -0.882 ----- 1.036 2.358 0.318 RESID 19 (E): 1.085 -0.437 ----- 1.624 0.621 0.406 RESID 20 (K): 1.906 -0.120 ----- -1.091 -0.775 0.027 RESID 21 (M): -1.042 -0.616 ----- 1.324 -1.216 -0.727 RESID 22 (G): -0.966 ----- ----- -0.114 ----- 0.258 RESID 23 (V): 0.571 -0.334 ----- 1.608 -0.284 -0.253 RESID 24 (N): 2.238 -0.075 ----- 0.818 0.173 0.244 RESID 25 (I): 0.495 -0.300 ----- 2.835 0.962 0.057 RESID 26 (V): 1.795 -0.005 ----- -0.486 0.866 -0.594 RESID 27 (K): 1.354 -0.081 ----- 0.315 -0.022 0.060 RESID 28 (R): -0.436 -0.377 ----- 1.730 1.028 0.688 RESID 29 (K): -0.265 0.091 ----- -0.430 0.170 -0.811 RESID 30 (L): 4.363 -0.328 ----- 2.503 -0.467 -0.161 RESID 31 (A): -0.618 -0.128 ----- 1.482 0.770 0.875 RESID 32 (A): -3.218 0.946 ----- -0.272 -0.357 -0.660 RESID 33 (H): 6.569 0.668 ----- -1.787 -0.414 -0.137 RESID 34 (D): -5.363 -0.240 ----- -2.822 0.156 -0.639 RESID 35 (N): 3.282 -0.553 ----- 1.231 -0.819 0.648 RESID 36 (L): -4.838 ----- ----- 2.375 -0.043 -0.105 RESID 37 (K): -2.499 0.712 ----- 0.730 2.605 1.142 RESID 38 (L): -6.667 0.660 ----- -0.905 1.116 0.026 RESID 39 (T): -0.544 0.337 ----- 1.665 -0.741 1.534 RESID 40 (I): 4.790 0.367 ----- 1.414 -0.932 -0.167 RESID 41 (T): -1.060 -0.362 ----- 0.632 0.066 0.709 RESID 42 (Q): 5.560 ----- ----- -1.206 -0.705 0.693 RESID 43 (E): 4.058 -0.069 ----- -1.240 -0.192 -0.001 RESID 44 (G): 2.880 ----- ----- 1.546 ----- 0.670 RESID 45 (N): 5.382 0.147 ----- -0.125 0.568 0.194 RESID 46 (K): 0.400 0.037 ----- 0.338 -0.548 0.099 RESID 47 (F): 7.393 -0.282 ----- 2.693 0.552 0.157 RESID 48 (T): -2.072 0.214 ----- 0.156 0.107 0.019 RESID 49 (V): -0.282 0.402 ----- -0.333 1.932 0.507 RESID 50 (K): -1.591 0.432 ----- 0.011 -0.605 0.545 RESID 51 (E): 2.209 -0.192 ----- -0.094 -1.890 0.326 RESID 52 (S): 2.165 ----- ----- -1.106 -1.463 0.715 RESID 53 (S): -0.391 ----- ----- -0.048 2.759 0.887 RESID 54 (A): -3.672 0.123 ----- -0.538 -0.120 0.639 RESID 55 (F): -3.942 ----- ----- ----- ----- 0.080 RESID 57 (N): 3.090 0.932 ----- 0.583 0.038 0.230 RESID 58 (I): -0.119 0.359 ----- -0.329 1.116 0.876 RESID 59 (E): 1.590 0.508 ----- 4.524 0.478 0.270 RESID 60 (V): 8.543 0.164 ----- 0.071 -1.188 0.369 RESID 61 (V): -0.283 0.859 ----- -2.260 1.883 -0.038 RESID 62 (F): -1.472 0.211 ----- -0.808 -2.107 -0.646 RESID 63 (E): -3.752 0.547 ----- -1.475 -0.602 0.755 RESID 64 (L): -2.275 0.332 ----- 0.800 0.389 -0.010 RESID 65 (G): -5.000 ----- ----- 1.283 ----- 0.689 RESID 66 (V): 3.875 -0.060 ----- 2.136 -2.374 0.223 RESID 67 (T): 11.973 -0.215 ----- 1.417 -0.478 0.526 RESID 68 (F): 0.846 0.481 ----- -0.848 1.260 0.924 RESID 69 (N): -6.032 0.429 ----- -1.141 -0.150 0.042 RESID 70 (Y): -3.179 ----- ----- ----- ----- 0.386 RESID 73 (A): ----- -0.276 ----- -0.817 -0.806 ----- RESID 74 (D): -4.560 ----- ----- -0.861 -1.658 0.498 RESID 75 (G): -0.563 ----- ----- -1.436 ----- -0.530 RESID 76 (T): 4.104 ----- ----- 3.037 -2.078 0.104 RESID 77 (E): 10.250 ----- ----- -0.570 3.728 0.434 RESID 78 (L): 1.147 0.233 ----- -0.909 -0.414 1.301 RESID 79 (R): ----- 0.081 ----- -0.307 0.513 ----- RESID 80 (G): 2.119 ----- ----- 1.300 ----- 0.718 RESID 81 (T): -5.601 -0.581 ----- -1.947 1.650 -1.108 RESID 82 (W): -0.964 0.241 ----- -0.754 1.316 0.995 RESID 83 (S): -4.491 0.936 ----- 1.211 -0.184 0.662 RESID 84 (L): 0.448 0.980 ----- 0.505 0.906 0.474 RESID 85 (E): 2.202 0.099 ----- -0.099 0.775 0.123 RESID 86 (G): 1.276 ----- ----- 0.766 ----- 0.327 RESID 87 (N): -1.151 -0.244 ----- 0.230 -0.825 0.024 RESID 88 (K): -0.589 -0.043 ----- 1.029 -0.790 0.334 RESID 89 (L): 4.536 0.346 ----- -0.261 0.150 0.621 RESID 90 (I): 5.523 -0.041 ----- 2.058 -0.540 1.099 RESID 91 (G): 9.236 ----- ----- 0.908 ----- 0.918 RESID 92 (K): 7.079 -0.560 ----- 0.457 -3.836 -1.313 RESID 93 (F): 1.999 0.232 ----- -0.928 0.079 -0.796 RESID 94 (K): -0.310 -0.355 ----- -0.071 0.537 -0.003 RESID 95 (R): -4.479 -0.111 ----- 0.402 0.949 0.237 RESID 96 (T): 0.374 -0.069 ----- -0.526 -0.047 -0.229 RESID 97 (D): 0.385 -0.096 ----- 0.132 -2.299 0.326 RESID 98 (N): 1.175 0.030 ----- -1.870 0.110 1.041 RESID 99 (G): -1.181 ----- ----- 0.111 ----- -0.508 RESID 100 (N): 0.179 0.033 ----- -0.854 -1.296 0.572 RESID 101 (E): -1.749 0.408 ----- -0.094 1.360 -0.013 RESID 102 (L): -2.662 -0.207 ----- 0.934 0.220 0.842 RESID 103 (N): -1.276 0.338 ----- -0.232 -0.371 -1.136 RESID 104 (T): 3.820 0.651 ----- -2.515 -0.036 0.433 RESID 105 (V): ----- 0.952 ----- -0.204 1.942 ----- RESID 106 (R): -1.777 ----- ----- 0.362 1.510 1.260 RESID 107 (E): -2.082 0.142 ----- 0.992 1.171 0.416 RESID 108 (I): 2.087 0.452 ----- -1.039 0.870 0.012 RESID 109 (I): 1.009 0.145 ----- 0.509 0.445 1.030 RESID 110 (G): 2.444 ----- ----- 1.524 ----- 0.648 RESID 111 (D): 0.132 0.015 ----- 0.067 0.723 0.185 RESID 112 (E): 0.756 0.411 ----- 0.996 -0.813 -0.355 RESID 113 (L): 3.300 -0.618 ----- 0.398 -2.697 -0.495 RESID 114 (V): 2.562 -0.161 ----- 2.461 0.323 0.767 RESID 115 (Q): 0.799 0.585 ----- -0.829 -1.475 0.243 RESID 116 (T): 1.595 0.080 ----- -0.325 0.435 -0.212 RESID 117 (Y): -1.063 -0.803 ----- 0.196 0.499 -0.366 RESID 118 (V): -0.065 0.132 ----- 2.052 -1.663 -0.476 RESID 119 (Y): -0.720 -0.321 ----- 1.455 2.553 -0.424 RESID 120 (E): -0.027 -0.232 ----- -1.137 0.580 1.230 RESID 121 (G): -8.270 ----- ----- -0.033 ----- -0.130 RESID 122 (V): -0.806 0.153 ----- -0.664 0.143 0.752 RESID 123 (E): -1.669 0.242 ----- -1.160 -0.290 -0.248 RESID 124 (A): -3.262 0.337 ----- 0.277 2.263 -0.166 RESID 125 (K): -6.503 0.241 ----- 0.678 1.844 0.084 RESID 126 (R): -0.186 0.008 ----- 0.679 0.674 -0.047 RESID 127 (I): -4.408 0.458 ----- 0.368 1.830 0.497 RESID 128 (F): -2.532 0.350 ----- -0.432 -0.505 0.894 RESID 129 (K): -4.030 1.169 ----- 0.649 -0.178 1.830 RESID 130 (K): 4.115 -0.238 ----- 3.521 -1.426 1.049 DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 123 Average Difference: -0.218 +/- 3.533 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 126 Average Difference: -0.084 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 124 Average Difference: -0.243 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 114 Average Difference: -0.170 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 123 Average Difference: -0.254 +/- 0.583 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 120.003 -6.936 RESID 2 (F): HA 4.440 4.440 4.844 -0.404 RESID 2 (F): CA 59.610 59.610 57.241 2.369 RESID 2 (F): CB 39.760 39.760 39.733 0.027 RESID 2 (F): H 8.270 8.270 8.115 0.155 RESID 3 (D): N 118.589 118.589 120.275 -1.686 RESID 3 (D): HA 4.890 4.890 4.382 0.508 RESID 3 (D): CA 55.030 55.030 56.052 -1.022 RESID 3 (D): CB 39.460 39.460 40.313 -0.853 RESID 3 (D): H 7.554 7.554 8.405 -0.851 RESID 4 (S): N 120.654 120.654 119.662 0.992 RESID 4 (S): HA 4.250 4.250 4.718 -0.468 RESID 4 (S): CA 59.530 59.530 58.337 1.194 RESID 4 (S): CB 65.300 65.300 65.732 -0.432 RESID 4 (S): H 8.250 8.250 8.677 -0.427 RESID 5 (T): N 115.812 115.812 119.663 -3.851 RESID 5 (T): HA 5.160 5.160 4.690 0.470 RESID 5 (T): CA 63.480 63.480 63.875 -0.395 RESID 5 (T): CB 69.630 69.630 69.773 -0.144 RESID 5 (T): H 8.041 8.041 8.824 -0.783 RESID 6 (W): N 128.256 128.256 128.012 0.244 RESID 6 (W): HA 5.240 5.240 5.347 -0.107 RESID 6 (W): CA 55.770 55.770 55.422 0.348 RESID 6 (W): CB 32.800 32.800 31.139 1.661 RESID 6 (W): H 9.514 9.514 9.352 0.162 RESID 7 (K): N 122.895 122.895 123.371 -0.476 RESID 7 (K): HA 5.490 5.490 4.973 0.517 RESID 7 (K): CA 54.680 54.680 54.887 -0.207 RESID 7 (K): CB 35.840 35.840 35.324 0.516 RESID 7 (K): H 9.954 9.954 8.782 1.172 RESID 8 (V): N 128.078 128.078 125.750 2.328 RESID 8 (V): HA 3.280 3.280 4.184 -0.904 RESID 8 (V): CA 64.810 64.810 63.785 1.025 RESID 8 (V): CB 31.790 31.790 33.284 -1.494 RESID 8 (V): H 8.780 8.780 8.114 0.666 RESID 9 (D): N 127.565 127.565 128.275 -0.710 RESID 9 (D): HA 4.930 4.930 4.660 0.270 RESID 9 (D): CA 55.750 55.750 55.921 -0.171 RESID 9 (D): CB 46.830 46.830 42.487 4.343 RESID 9 (D): H 9.712 9.712 8.361 1.351 RESID 10 (R): N 112.578 112.578 114.025 -1.447 RESID 10 (R): HA 4.740 4.740 3.834 0.905 RESID 10 (R): CA 55.200 55.200 54.084 1.116 RESID 10 (R): CB 31.470 31.470 33.614 -2.144 RESID 10 (R): H 7.823 7.823 7.536 0.287 RESID 11 (S): N 113.123 113.123 113.622 -0.499 RESID 11 (S): HA 5.270 5.270 4.809 0.461 RESID 11 (S): CA 57.490 57.490 57.168 0.322 RESID 11 (S): CB 66.620 66.620 66.773 -0.153 RESID 11 (S): H 8.602 8.602 8.052 0.550 RESID 12 (E): N 121.867 121.867 120.549 1.318 RESID 12 (E): HA 4.760 4.760 4.548 0.212 RESID 12 (E): CA 55.420 55.420 56.207 -0.787 RESID 12 (E): CB 33.060 33.060 32.818 0.242 RESID 12 (E): H 9.447 9.447 8.954 0.493 RESID 13 (N): N 121.822 121.822 121.135 0.687 RESID 13 (N): HA 4.720 4.720 4.424 0.296 RESID 13 (N): CA 54.200 54.200 54.869 -0.669 RESID 13 (N): CB 39.870 39.870 37.559 2.311 RESID 13 (N): H 9.350 9.350 9.074 0.276 RESID 14 (Y): N 120.082 120.082 118.549 1.533 RESID 14 (Y): HA 4.290 4.290 3.860 0.430 RESID 14 (Y): CA 60.700 60.700 61.673 -0.973 RESID 14 (Y): CB 39.620 39.620 38.123 1.497 RESID 14 (Y): H 8.357 8.357 8.429 -0.072 RESID 15 (D): N 118.245 118.245 118.371 -0.126 RESID 15 (D): HA 4.060 4.060 4.362 -0.302 RESID 15 (D): CA 58.620 58.620 57.551 1.069 RESID 15 (D): CB 41.140 41.140 39.930 1.210 RESID 15 (D): H 8.562 8.562 8.748 -0.186 RESID 16 (K): N 118.806 118.806 119.654 -0.848 RESID 16 (K): HA 4.050 4.050 4.102 -0.052 RESID 16 (K): CA 58.610 58.610 59.575 -0.965 RESID 16 (K): CB 31.550 31.550 32.316 -0.766 RESID 16 (K): H 7.801 7.801 7.520 0.281 RESID 17 (F): N 120.733 120.733 115.655 5.078 RESID 17 (F): HA 4.020 4.020 4.379 -0.359 RESID 17 (F): CA 61.620 61.620 59.661 1.959 RESID 17 (F): CB 40.250 40.250 38.474 1.776 RESID 17 (F): H 7.543 7.543 8.189 -0.646 RESID 18 (M): N 117.590 117.590 117.696 -0.106 RESID 18 (M): HA 3.210 3.210 4.318 -1.108 RESID 18 (M): CA 59.860 59.860 56.783 3.077 RESID 18 (M): CB 34.110 34.110 31.215 2.895 RESID 18 (M): H 8.063 8.063 8.040 0.023 RESID 19 (E): N 120.480 120.480 120.592 -0.112 RESID 19 (E): HA 3.830 3.830 4.222 -0.392 RESID 19 (E): CA 60.040 60.040 58.333 1.707 RESID 19 (E): CB 29.790 29.790 29.190 0.600 RESID 19 (E): H 8.430 8.430 8.189 0.241 RESID 20 (K): N 122.631 122.631 120.205 2.426 RESID 20 (K): HA 4.070 4.070 4.122 -0.052 RESID 20 (K): CA 57.400 57.400 59.011 -1.611 RESID 20 (K): CB 31.940 31.940 32.563 -0.623 RESID 20 (K): H 8.080 8.080 7.746 0.334 RESID 21 (M): N 114.794 114.794 114.069 0.725 RESID 21 (M): HA 3.810 3.810 4.070 -0.260 RESID 21 (M): CA 56.310 56.310 56.929 -0.619 RESID 21 (M): CB 32.729 32.729 33.266 -0.537 RESID 21 (M): H 7.554 7.554 7.463 0.091 RESID 22 (G): N 107.423 107.423 105.905 1.518 RESID 22 (G): CA 45.310 45.310 44.844 0.466 RESID 22 (G): H 7.718 7.718 7.892 -0.174 RESID 23 (V): N 121.380 121.380 120.020 1.360 RESID 23 (V): HA 3.770 3.770 4.043 -0.273 RESID 23 (V): CA 62.650 62.650 60.370 2.280 RESID 23 (V): CB 32.060 32.060 31.785 0.275 RESID 23 (V): H 7.491 7.491 7.731 -0.240 RESID 24 (N): N 127.861 127.861 125.458 2.403 RESID 24 (N): HA 4.430 4.430 4.452 -0.022 RESID 24 (N): CA 54.090 54.090 53.466 0.624 RESID 24 (N): CB 39.330 39.330 39.079 0.251 RESID 24 (N): H 8.780 8.780 8.439 0.341 RESID 25 (I): N 121.002 121.002 123.439 -2.437 RESID 25 (I): HA 3.660 3.660 3.595 0.065 RESID 25 (I): CA 65.350 65.350 64.467 0.883 RESID 25 (I): CB 38.910 38.910 38.113 0.797 RESID 25 (I): H 8.494 8.494 8.661 -0.167 RESID 26 (V): N 121.014 121.014 118.590 2.424 RESID 26 (V): HA 3.680 3.680 3.445 0.235 RESID 26 (V): CA 66.080 66.080 65.996 0.084 RESID 26 (V): CB 31.930 31.930 31.231 0.699 RESID 26 (V): H 7.569 7.569 7.900 -0.331 RESID 27 (K): N 118.674 118.674 116.832 1.842 RESID 27 (K): HA 4.140 4.140 4.202 -0.062 RESID 27 (K): CA 58.240 58.240 57.492 0.748 RESID 27 (K): CB 32.610 32.610 32.015 0.595 RESID 27 (K): H 7.729 7.729 7.784 -0.055 RESID 28 (R): N 119.667 119.667 121.765 -2.098 RESID 28 (R): HA 3.740 3.740 4.000 -0.260 RESID 28 (R): CA 60.040 60.040 58.141 1.899 RESID 28 (R): CB 30.760 30.760 28.873 1.887 RESID 28 (R): H 8.418 8.418 8.377 0.041 RESID 29 (K): N 118.502 118.502 119.090 -0.588 RESID 29 (K): HA 4.040 4.040 3.868 0.172 RESID 29 (K): CA 59.460 59.460 59.701 -0.241 RESID 29 (K): CB 32.440 32.440 31.867 0.573 RESID 29 (K): H 7.611 7.611 8.444 -0.833 RESID 30 (L): N 119.200 119.200 116.084 3.116 RESID 30 (L): HA 4.170 4.170 4.333 -0.163 RESID 30 (L): CA 57.560 57.560 55.584 1.976 RESID 30 (L): CB 42.320 42.320 42.055 0.265 RESID 30 (L): H 7.292 7.292 7.408 -0.116 RESID 31 (A): N 120.380 120.380 121.110 -0.730 RESID 31 (A): HA 4.080 4.080 4.176 -0.096 RESID 31 (A): CA 54.370 54.370 52.895 1.475 RESID 31 (A): CB 19.300 19.300 18.541 0.759 RESID 31 (A): H 8.257 8.257 7.106 1.151 RESID 32 (A): N 117.152 117.152 120.725 -3.573 RESID 32 (A): HA 4.130 4.130 3.270 0.860 RESID 32 (A): CA 54.060 54.060 54.481 -0.421 RESID 32 (A): CB 18.710 18.710 19.061 -0.350 RESID 32 (A): H 7.320 7.320 7.997 -0.677 RESID 33 (H): N 115.869 115.869 111.766 4.103 RESID 33 (H): HA 5.000 5.000 4.352 0.648 RESID 33 (H): CA 54.200 54.200 56.632 -2.432 RESID 33 (H): CB 28.310 28.310 29.100 -0.790 RESID 33 (H): H 7.675 7.675 7.856 -0.181 RESID 34 (D): N 117.892 117.892 122.017 -4.125 RESID 34 (D): HA 4.200 4.200 3.787 0.413 RESID 34 (D): CA 54.450 54.450 57.152 -2.702 RESID 34 (D): CB 40.740 40.740 40.489 0.251 RESID 34 (D): H 7.430 7.430 8.342 -0.912 RESID 35 (N): N 118.996 118.996 117.606 1.390 RESID 35 (N): HA 4.310 4.310 4.804 -0.494 RESID 35 (N): CA 53.650 53.650 52.602 1.048 RESID 35 (N): CB 37.760 37.760 38.647 -0.887 RESID 35 (N): H 9.086 9.086 8.165 0.921 RESID 36 (L): N 118.708 118.708 122.370 -3.662 RESID 36 (L): CA 57.330 57.330 53.989 3.341 RESID 36 (L): CB 42.810 42.810 43.889 -1.079 RESID 36 (L): H 6.914 6.914 7.488 -0.574 RESID 37 (K): N 126.148 126.148 127.324 -1.176 RESID 37 (K): HA 5.650 5.650 4.942 0.708 RESID 37 (K): CA 55.170 55.170 54.247 0.923 RESID 37 (K): CB 36.200 36.200 35.001 1.200 RESID 37 (K): H 9.246 9.246 9.178 0.068 RESID 38 (L): N 122.300 122.300 127.588 -5.288 RESID 38 (L): HA 5.550 5.550 4.797 0.753 RESID 38 (L): CA 52.870 52.870 53.312 -0.442 RESID 38 (L): CB 46.720 46.720 45.665 1.055 RESID 38 (L): H 9.324 9.324 9.034 0.290 RESID 39 (T): N 120.586 120.586 120.692 -0.106 RESID 39 (T): HA 5.280 5.280 4.973 0.307 RESID 39 (T): CA 62.950 62.950 61.304 1.646 RESID 39 (T): CB 70.590 70.590 71.684 -1.094 RESID 39 (T): H 9.191 9.191 8.401 0.790 RESID 40 (I): N 128.371 128.371 123.295 5.076 RESID 40 (I): HA 4.860 4.860 4.718 0.142 RESID 40 (I): CA 61.570 61.570 58.480 3.090 RESID 40 (I): CB 40.060 40.060 38.952 1.108 RESID 40 (I): H 8.531 8.531 9.049 -0.518 RESID 41 (T): N 120.285 120.285 122.115 -1.830 RESID 41 (T): HA 4.510 4.510 5.112 -0.602 RESID 41 (T): CA 60.930 60.930 60.748 0.181 RESID 41 (T): CB 71.450 71.450 71.608 -0.158 RESID 41 (T): H 8.624 8.624 8.221 0.403 RESID 42 (Q): N 126.369 126.369 122.684 3.685 RESID 42 (Q): CA 54.400 54.400 55.694 -1.294 RESID 42 (Q): CB 30.560 30.560 30.791 -0.231 RESID 42 (Q): H 9.050 9.050 8.837 0.213 RESID 43 (E): N 128.036 128.036 125.931 2.105 RESID 43 (E): HA 4.400 4.400 4.514 -0.114 RESID 43 (E): CA 55.020 55.020 56.405 -1.385 RESID 43 (E): CB 31.630 31.630 31.726 -0.096 RESID 43 (E): H 8.807 8.807 8.771 0.036 RESID 44 (G): N 117.000 117.000 114.043 2.957 RESID 44 (G): CA 47.460 47.460 46.758 0.702 RESID 44 (G): H 9.060 9.060 8.433 0.627 RESID 45 (N): N 124.910 124.910 121.515 3.395 RESID 45 (N): HA 4.830 4.830 4.598 0.232 RESID 45 (N): CA 53.040 53.040 52.443 0.597 RESID 45 (N): CB 39.050 39.050 38.040 1.010 RESID 45 (N): H 8.769 8.769 8.515 0.254 RESID 46 (K): N 120.293 120.293 119.178 1.115 RESID 46 (K): HA 4.890 4.890 4.837 0.053 RESID 46 (K): CA 55.760 55.760 55.028 0.732 RESID 46 (K): CB 34.610 34.610 35.931 -1.321 RESID 46 (K): H 7.873 7.873 7.850 0.023 RESID 47 (F): N 127.531 127.531 116.293 11.238 RESID 47 (F): HA 4.700 4.700 5.287 -0.587 RESID 47 (F): CA 56.450 56.450 55.115 1.335 RESID 47 (F): CB 43.050 43.050 44.038 -0.988 RESID 47 (F): H 9.130 9.130 9.307 -0.177 RESID 48 (T): N 115.162 115.162 117.306 -2.144 RESID 48 (T): HA 4.770 4.770 4.661 0.109 RESID 48 (T): CA 62.090 62.090 61.588 0.502 RESID 48 (T): CB 70.280 70.280 70.371 -0.091 RESID 48 (T): H 8.318 8.318 8.445 -0.127 RESID 49 (V): N 127.272 127.272 127.163 0.109 RESID 49 (V): HA 4.840 4.840 4.487 0.353 RESID 49 (V): CA 61.110 61.110 61.327 -0.217 RESID 49 (V): CB 34.330 34.330 32.763 1.567 RESID 49 (V): H 9.580 9.580 9.005 0.575 RESID 50 (K): N 127.439 127.439 128.849 -1.410 RESID 50 (K): HA 4.993 4.993 4.617 0.376 RESID 50 (K): CA 55.500 55.500 55.364 0.136 RESID 50 (K): CB 33.320 33.320 34.506 -1.186 RESID 50 (K): H 9.175 9.175 8.829 0.346 RESID 51 (E): N 128.140 128.140 126.131 2.009 RESID 51 (E): HA 5.090 5.090 5.497 -0.407 RESID 51 (E): CA 55.160 55.160 54.379 0.781 RESID 51 (E): CB 31.450 31.450 33.005 -1.555 RESID 51 (E): H 9.173 9.173 8.989 0.184 RESID 52 (S): N 120.997 120.997 119.624 1.373 RESID 52 (S): CA 56.630 56.630 57.896 -1.266 RESID 52 (S): CB 65.290 65.290 66.748 -1.458 RESID 52 (S): H 9.015 9.015 8.340 0.675 RESID 53 (S): N 117.567 117.567 118.336 -0.769 RESID 53 (S): CA 56.780 56.780 57.601 -0.821 RESID 53 (S): CB 68.320 68.320 65.910 2.410 RESID 53 (S): H 9.013 9.013 8.077 0.936 RESID 54 (A): N 119.830 119.830 123.894 -4.064 RESID 54 (A): HA 4.030 4.030 4.498 -0.468 RESID 54 (A): CA 54.030 54.030 54.217 -0.187 RESID 54 (A): CB 18.380 18.380 19.163 -0.783 RESID 54 (A): H 9.009 9.009 8.803 0.206 RESID 55 (F): N 112.640 112.640 116.740 -4.100 RESID 55 (F): H 8.050 8.050 8.290 -0.240 RESID 57 (N): N 119.170 119.170 118.360 0.810 RESID 57 (N): HA 5.840 5.840 5.074 0.766 RESID 57 (N): CA 53.190 53.190 52.490 0.700 RESID 57 (N): CB 40.990 40.990 41.040 -0.050 RESID 57 (N): H 8.487 8.487 8.459 0.028 RESID 58 (I): N 117.653 117.653 122.041 -4.388 RESID 58 (I): HA 4.860 4.860 4.513 0.347 RESID 58 (I): CA 60.150 60.150 59.603 0.547 RESID 58 (I): CB 43.590 43.590 41.985 1.605 RESID 58 (I): H 8.803 8.803 8.244 0.559 RESID 59 (E): N 123.376 123.376 122.869 0.507 RESID 59 (E): HA 5.260 5.260 4.998 0.262 RESID 59 (E): CA 60.170 60.170 55.716 4.454 RESID 59 (E): CB 32.900 32.900 33.364 -0.464 RESID 59 (E): H 8.519 8.519 8.340 0.179 RESID 60 (V): N 127.157 127.157 123.382 3.775 RESID 60 (V): HA 4.460 4.460 4.130 0.330 RESID 60 (V): CA 61.730 61.730 61.637 0.093 RESID 60 (V): CB 35.030 35.030 35.520 -0.490 RESID 60 (V): H 9.227 9.227 9.096 0.131 RESID 61 (V): N 125.109 125.109 128.327 -3.218 RESID 61 (V): HA 5.160 5.160 4.218 0.942 RESID 61 (V): CA 60.350 60.350 61.667 -1.317 RESID 61 (V): CB 34.600 34.600 32.940 1.660 RESID 61 (V): H 8.179 8.179 7.990 0.189 RESID 62 (F): N 121.713 121.713 124.423 -2.710 RESID 62 (F): HA 4.840 4.840 4.965 -0.125 RESID 62 (F): CA 55.320 55.320 56.662 -1.342 RESID 62 (F): CB 41.060 41.060 43.736 -2.676 RESID 62 (F): H 8.432 8.432 9.213 -0.781 RESID 63 (E): N 119.775 119.775 121.186 -1.411 RESID 63 (E): HA 5.330 5.330 4.584 0.746 RESID 63 (E): CA 53.700 53.700 54.847 -1.147 RESID 63 (E): CB 32.720 32.720 33.913 -1.193 RESID 63 (E): H 9.386 9.386 8.956 0.430 RESID 64 (L): N 124.568 124.568 125.092 -0.524 RESID 64 (L): HA 4.530 4.530 3.914 0.616 RESID 64 (L): CA 56.770 56.770 55.975 0.795 RESID 64 (L): CB 41.390 41.390 40.616 0.774 RESID 64 (L): H 8.834 8.834 8.385 0.449 RESID 65 (G): N 108.336 108.336 112.621 -4.285 RESID 65 (G): CA 46.210 46.210 44.861 1.349 RESID 65 (G): H 9.299 9.299 8.889 0.410 RESID 66 (V): N 121.972 121.972 119.194 2.778 RESID 66 (V): HA 4.380 4.380 4.339 0.041 RESID 66 (V): CA 62.660 62.660 59.998 2.663 RESID 66 (V): CB 32.900 32.900 34.932 -2.032 RESID 66 (V): H 7.905 7.905 7.634 0.271 RESID 67 (T): N 129.168 129.168 122.235 6.933 RESID 67 (T): HA 4.390 4.390 4.350 0.040 RESID 67 (T): CA 64.580 64.580 63.984 0.596 RESID 67 (T): CB 69.140 69.140 69.604 -0.464 RESID 67 (T): H 8.784 8.784 8.482 0.302 RESID 68 (F): N 126.387 126.387 124.156 2.231 RESID 68 (F): HA 5.120 5.120 4.344 0.776 RESID 68 (F): CA 56.240 56.240 57.992 -1.752 RESID 68 (F): CB 41.980 41.980 40.479 1.501 RESID 68 (F): H 9.687 9.687 8.470 1.217 RESID 69 (N): N 116.298 116.298 119.248 -2.950 RESID 69 (N): HA 5.340 5.340 5.293 0.047 RESID 69 (N): CA 51.630 51.630 53.249 -1.619 RESID 69 (N): CB 40.640 40.640 42.503 -1.863 RESID 69 (N): H 8.370 8.370 8.811 -0.441 RESID 70 (Y): N 120.913 120.913 120.940 -0.027 RESID 70 (Y): H 8.655 8.655 8.330 0.325 RESID 73 (A): HA 3.760 3.760 4.065 -0.305 RESID 73 (A): CA 53.600 53.600 54.426 -0.826 RESID 73 (A): CB 17.960 17.960 18.680 -0.720 RESID 74 (D): N 113.641 113.641 118.798 -5.157 RESID 74 (D): CA 52.960 52.960 53.752 -0.792 RESID 74 (D): CB 39.210 39.210 40.373 -1.163 RESID 74 (D): H 8.575 8.575 8.158 0.417 RESID 75 (G): N 107.874 107.874 110.245 -2.371 RESID 75 (G): CA 44.800 44.800 45.706 -0.906 RESID 75 (G): H 7.745 7.745 8.130 -0.385 RESID 76 (T): N 119.192 119.192 114.271 4.921 RESID 76 (T): CA 64.980 64.980 63.063 1.917 RESID 76 (T): CB 68.240 68.240 69.049 -0.809 RESID 76 (T): H 7.724 7.724 7.584 0.140 RESID 77 (E): N 128.678 128.678 123.485 5.193 RESID 77 (E): CA 56.450 56.450 57.361 -0.911 RESID 77 (E): CB 31.500 31.500 30.880 0.620 RESID 77 (E): H 8.468 8.468 8.712 -0.244 RESID 78 (L): N 124.431 124.431 124.374 0.057 RESID 78 (L): HA 5.130 5.130 4.700 0.430 RESID 78 (L): CA 53.230 53.230 54.909 -1.679 RESID 78 (L): CB 45.400 45.400 44.945 0.455 RESID 78 (L): H 8.875 8.875 8.386 0.489 RESID 79 (R): HA 5.390 5.390 5.299 0.091 RESID 79 (R): CA 54.560 54.560 54.942 -0.382 RESID 79 (R): CB 33.860 33.860 33.369 0.491 RESID 80 (G): N 115.450 115.450 112.424 3.026 RESID 80 (G): CA 46.730 46.730 45.210 1.520 RESID 80 (G): H 9.026 9.026 8.485 0.541 RESID 81 (T): N 106.379 106.379 110.605 -4.226 RESID 81 (T): HA 4.680 4.680 4.782 -0.102 RESID 81 (T): CA 59.010 59.010 60.641 -1.631 RESID 81 (T): CB 73.140 73.140 71.283 1.857 RESID 81 (T): H 6.937 6.937 7.722 -0.785 RESID 82 (W): N 120.025 120.025 121.589 -1.564 RESID 82 (W): HA 5.350 5.350 4.823 0.527 RESID 82 (W): CA 56.400 56.400 55.778 0.622 RESID 82 (W): CB 33.630 33.630 32.471 1.159 RESID 82 (W): H 9.126 9.126 8.098 1.028 RESID 83 (S): N 115.180 115.180 121.494 -6.314 RESID 83 (S): HA 5.490 5.490 4.587 0.903 RESID 83 (S): CA 57.080 57.080 57.052 0.028 RESID 83 (S): CB 65.680 65.680 65.666 0.014 RESID 83 (S): H 9.045 9.045 8.794 0.251 RESID 84 (L): N 125.420 125.420 126.959 -1.539 RESID 84 (L): HA 5.200 5.200 4.708 0.491 RESID 84 (L): CA 54.600 54.600 54.537 0.063 RESID 84 (L): CB 45.130 45.130 43.866 1.264 RESID 84 (L): H 8.889 8.889 8.546 0.343 RESID 85 (E): N 127.397 127.397 124.468 2.929 RESID 85 (E): HA 4.610 4.610 4.566 0.044 RESID 85 (E): CA 55.310 55.310 55.214 0.096 RESID 85 (E): CB 31.470 31.470 30.120 1.349 RESID 85 (E): H 8.964 8.964 9.114 -0.150 RESID 86 (G): N 117.395 117.395 116.236 1.159 RESID 86 (G): CA 47.580 47.580 47.131 0.449 RESID 86 (G): H 9.039 9.039 8.783 0.256 RESID 87 (N): N 122.457 122.457 123.713 -1.256 RESID 87 (N): HA 4.820 4.820 4.985 -0.165 RESID 87 (N): CA 53.170 53.170 53.014 0.156 RESID 87 (N): CB 38.800 38.800 39.658 -0.858 RESID 87 (N): H 8.765 8.765 8.618 0.147 RESID 88 (K): N 117.971 117.971 119.593 -1.622 RESID 88 (K): HA 4.960 4.960 5.131 -0.171 RESID 88 (K): CA 56.000 56.000 55.508 0.492 RESID 88 (K): CB 35.580 35.580 35.807 -0.227 RESID 88 (K): H 7.986 7.986 7.684 0.302 RESID 89 (L): N 122.876 122.876 123.166 -0.290 RESID 89 (L): HA 5.010 5.010 4.733 0.277 RESID 89 (L): CA 53.450 53.450 54.345 -0.895 RESID 89 (L): CB 43.856 43.856 43.293 0.563 RESID 89 (L): H 8.622 8.622 8.745 -0.123 RESID 90 (I): N 124.780 124.780 123.224 1.556 RESID 90 (I): HA 4.600 4.600 4.996 -0.396 RESID 90 (I): CA 60.250 60.250 60.050 0.200 RESID 90 (I): CB 38.760 38.760 38.469 0.291 RESID 90 (I): H 9.589 9.589 9.008 0.581 RESID 91 (G): N 121.700 121.700 115.241 6.459 RESID 91 (G): CA 44.680 44.680 43.196 1.484 RESID 91 (G): H 9.620 9.620 8.642 0.978 RESID 92 (K): N 127.600 127.600 118.004 9.596 RESID 92 (K): HA 4.710 4.710 4.776 -0.066 RESID 92 (K): CA 55.450 55.450 55.296 0.154 RESID 92 (K): CB 33.530 33.530 37.149 -3.619 RESID 92 (K): H 7.730 7.730 8.112 -0.382 RESID 93 (F): N 122.003 122.003 120.633 1.370 RESID 93 (F): HA 5.200 5.200 4.912 0.288 RESID 93 (F): CA 55.960 55.960 56.925 -0.965 RESID 93 (F): CB 44.350 44.350 44.350 -0.000 RESID 93 (F): H 8.443 8.443 8.344 0.099 RESID 94 (K): N 119.319 119.319 119.052 0.267 RESID 94 (K): HA 5.050 5.050 5.312 -0.262 RESID 94 (K): CA 55.150 55.150 55.131 0.019 RESID 94 (K): CB 36.180 36.180 35.553 0.627 RESID 94 (K): H 8.803 8.803 8.650 0.153 RESID 95 (R): N 122.142 122.142 127.765 -5.623 RESID 95 (R): HA 4.760 4.760 4.737 0.023 RESID 95 (R): CA 56.030 56.030 56.775 -0.745 RESID 95 (R): CB 31.720 31.720 30.909 0.811 RESID 95 (R): H 8.738 8.738 8.441 0.297 RESID 96 (T): N 117.210 117.210 119.692 -2.482 RESID 96 (T): HA 4.060 4.060 4.098 -0.038 RESID 96 (T): CA 64.140 64.140 65.854 -1.714 RESID 96 (T): CB 68.570 68.570 68.779 -0.209 RESID 96 (T): H 8.520 8.520 8.721 -0.201 RESID 97 (D): N 120.647 120.647 118.668 1.979 RESID 97 (D): HA 4.330 4.330 4.425 -0.095 RESID 97 (D): CA 56.200 56.200 56.346 -0.146 RESID 97 (D): CB 38.860 38.860 41.130 -2.270 RESID 97 (D): H 8.932 8.932 8.388 0.544 RESID 98 (N): N 116.362 116.362 113.790 2.572 RESID 98 (N): HA 4.750 4.750 4.694 0.056 RESID 98 (N): CA 51.640 51.640 53.815 -2.175 RESID 98 (N): CB 39.340 39.340 40.594 -1.254 RESID 98 (N): H 8.614 8.614 7.870 0.744 RESID 99 (G): N 107.794 107.794 109.458 -1.664 RESID 99 (G): CA 46.300 46.300 45.017 1.283 RESID 99 (G): H 7.811 7.811 8.060 -0.249 RESID 100 (N): N 118.972 118.972 119.795 -0.823 RESID 100 (N): HA 4.690 4.690 4.565 0.125 RESID 100 (N): CA 53.210 53.210 53.825 -0.615 RESID 100 (N): CB 38.970 38.970 40.201 -1.231 RESID 100 (N): H 8.416 8.416 8.063 0.353 RESID 101 (E): N 119.642 119.642 121.799 -2.157 RESID 101 (E): HA 4.790 4.790 4.320 0.470 RESID 101 (E): CA 57.020 57.020 57.177 -0.157 RESID 101 (E): CB 31.970 31.970 30.610 1.361 RESID 101 (E): H 8.730 8.730 8.224 0.506 RESID 102 (L): N 125.033 125.033 127.083 -2.050 RESID 102 (L): HA 5.200 5.200 5.311 -0.111 RESID 102 (L): CA 55.260 55.260 53.252 2.009 RESID 102 (L): CB 45.870 45.870 45.283 0.587 RESID 102 (L): H 8.908 8.908 8.031 0.877 RESID 103 (N): N 123.919 123.919 126.899 -2.980 RESID 103 (N): HA 5.670 5.670 5.222 0.448 RESID 103 (N): CA 52.150 52.150 52.348 -0.198 RESID 103 (N): CB 41.970 41.970 41.859 0.111 RESID 103 (N): H 8.452 8.452 9.688 -1.236 RESID 104 (T): N 117.100 117.100 114.230 2.870 RESID 104 (T): HA 5.530 5.530 4.398 1.132 RESID 104 (T): CA 58.550 58.550 61.093 -2.543 RESID 104 (T): CB 70.450 70.450 70.129 0.321 RESID 104 (T): H 9.050 9.050 8.449 0.601 RESID 105 (V): HA 5.290 5.290 4.309 0.981 RESID 105 (V): CA 61.070 61.070 60.679 0.391 RESID 105 (V): CB 36.290 36.290 33.276 3.014 RESID 106 (R): N 124.249 124.249 126.685 -2.436 RESID 106 (R): CA 54.890 54.890 54.476 0.414 RESID 106 (R): CB 33.890 33.890 32.613 1.277 RESID 106 (R): H 9.466 9.466 9.166 0.300 RESID 107 (E): N 120.784 120.784 123.070 -2.286 RESID 107 (E): HA 4.960 4.960 4.851 0.108 RESID 107 (E): CA 54.810 54.810 54.691 0.119 RESID 107 (E): CB 33.800 33.800 33.985 -0.185 RESID 107 (E): H 8.605 8.605 8.487 0.118 RESID 108 (I): N 124.182 124.182 123.999 0.183 RESID 108 (I): HA 4.780 4.780 4.415 0.365 RESID 108 (I): CA 59.050 59.050 60.446 -1.396 RESID 108 (I): CB 36.670 36.670 36.129 0.541 RESID 108 (I): H 8.732 8.732 8.288 0.444 RESID 109 (I): N 129.631 129.631 128.378 1.253 RESID 109 (I): HA 4.250 4.250 4.134 0.116 RESID 109 (I): CA 61.100 61.100 60.359 0.741 RESID 109 (I): CB 39.290 39.290 38.778 0.513 RESID 109 (I): H 8.903 8.903 8.012 0.891 RESID 110 (G): N 119.473 119.473 117.284 2.189 RESID 110 (G): CA 47.690 47.690 46.501 1.189 RESID 110 (G): H 9.123 9.123 8.613 0.510 RESID 111 (D): N 123.998 123.998 122.855 1.143 RESID 111 (D): HA 4.750 4.750 4.632 0.118 RESID 111 (D): CA 54.100 54.100 54.295 -0.195 RESID 111 (D): CB 41.490 41.490 40.772 0.718 RESID 111 (D): H 8.699 8.699 8.595 0.103 RESID 112 (E): N 118.194 118.194 118.282 -0.088 RESID 112 (E): HA 5.150 5.150 4.685 0.465 RESID 112 (E): CA 55.560 55.560 54.851 0.709 RESID 112 (E): CB 33.200 33.200 34.191 -0.991 RESID 112 (E): H 7.924 7.924 8.407 -0.483 RESID 113 (L): N 123.501 123.501 121.215 2.286 RESID 113 (L): HA 4.400 4.400 5.145 -0.745 RESID 113 (L): CA 54.140 54.140 54.028 0.112 RESID 113 (L): CB 42.180 42.180 45.563 -3.383 RESID 113 (L): H 7.851 7.851 8.270 -0.419 RESID 114 (V): N 127.898 127.898 126.279 1.619 RESID 114 (V): HA 4.520 4.520 4.641 -0.121 RESID 114 (V): CA 62.290 62.290 59.864 2.426 RESID 114 (V): CB 33.430 33.430 32.829 0.601 RESID 114 (V): H 9.357 9.357 9.057 0.300 RESID 115 (Q): N 130.218 130.218 130.370 -0.152 RESID 115 (Q): HA 5.710 5.710 5.324 0.386 RESID 115 (Q): CA 53.930 53.930 53.919 0.011 RESID 115 (Q): CB 30.060 30.060 31.070 -1.010 RESID 115 (Q): H 9.552 9.552 9.054 0.498 RESID 116 (T): N 121.078 121.078 120.391 0.687 RESID 116 (T): HA 5.080 5.080 5.108 -0.028 RESID 116 (T): CA 61.800 61.800 60.826 0.974 RESID 116 (T): CB 70.470 70.470 69.455 1.015 RESID 116 (T): H 8.832 8.832 8.676 0.156 RESID 117 (Y): N 125.712 125.712 125.956 -0.244 RESID 117 (Y): HA 4.950 4.950 5.431 -0.481 RESID 117 (Y): CA 56.430 56.430 55.964 0.466 RESID 117 (Y): CB 42.110 42.110 41.795 0.315 RESID 117 (Y): H 9.440 9.440 9.670 -0.230 RESID 118 (V): N 120.314 120.314 120.133 0.181 RESID 118 (V): HA 5.350 5.350 5.011 0.339 RESID 118 (V): CA 62.170 62.170 61.168 1.002 RESID 118 (V): CB 34.810 34.810 35.569 -0.759 RESID 118 (V): H 9.026 9.026 9.139 -0.113 RESID 119 (Y): N 127.564 127.564 128.141 -0.577 RESID 119 (Y): HA 4.940 4.940 5.283 -0.343 RESID 119 (Y): CA 58.170 58.170 56.913 1.257 RESID 119 (Y): CB 43.490 43.490 41.087 2.404 RESID 119 (Y): H 9.041 9.041 9.285 -0.244 RESID 120 (E): N 125.533 125.533 128.271 -2.738 RESID 120 (E): HA 3.430 3.430 3.680 -0.250 RESID 120 (E): CA 56.140 56.140 57.570 -1.430 RESID 120 (E): CB 28.400 28.400 27.111 1.289 RESID 120 (E): H 9.509 9.509 8.729 0.780 RESID 121 (G): N 102.076 102.076 107.446 -5.370 RESID 121 (G): CA 45.480 45.480 45.872 -0.392 RESID 121 (G): H 8.374 8.374 8.466 -0.092 RESID 122 (V): N 123.797 123.797 120.770 3.027 RESID 122 (V): HA 4.190 4.190 4.418 -0.228 RESID 122 (V): CA 62.660 62.660 60.077 2.583 RESID 122 (V): CB 32.980 32.980 33.208 -0.228 RESID 122 (V): H 8.371 8.371 7.803 0.568 RESID 123 (E): N 126.257 126.257 125.997 0.260 RESID 123 (E): HA 5.670 5.670 5.293 0.377 RESID 123 (E): CA 54.010 54.010 55.863 -1.853 RESID 123 (E): CB 32.850 32.850 32.946 -0.096 RESID 123 (E): H 8.511 8.511 8.887 -0.376 RESID 124 (A): N 126.354 126.354 128.879 -2.525 RESID 124 (A): HA 5.150 5.150 4.895 0.255 RESID 124 (A): CA 50.860 50.860 50.407 0.453 RESID 124 (A): CB 24.060 24.060 22.000 2.060 RESID 124 (A): H 9.258 9.258 9.110 0.148 RESID 125 (K): N 115.989 115.989 122.397 -6.408 RESID 125 (K): HA 5.760 5.760 5.503 0.257 RESID 125 (K): CA 55.130 55.130 54.526 0.604 RESID 125 (K): CB 38.130 38.130 36.598 1.532 RESID 125 (K): H 8.847 8.847 8.723 0.124 RESID 126 (R): N 120.557 120.557 121.336 -0.779 RESID 126 (R): HA 4.750 4.750 4.732 0.018 RESID 126 (R): CA 56.940 56.940 55.888 1.052 RESID 126 (R): CB 34.040 34.040 33.376 0.664 RESID 126 (R): H 9.241 9.241 8.809 0.432 RESID 127 (I): N 122.970 122.970 126.332 -3.362 RESID 127 (I): HA 5.020 5.020 4.847 0.173 RESID 127 (I): CA 61.670 61.670 59.181 2.489 RESID 127 (I): CB 40.200 40.200 38.003 2.197 RESID 127 (I): H 8.785 8.785 8.180 0.605 RESID 128 (F): N 126.381 126.381 126.132 0.249 RESID 128 (F): HA 5.260 5.260 4.888 0.372 RESID 128 (F): CA 56.050 56.050 56.387 -0.337 RESID 128 (F): CB 42.730 42.730 43.403 -0.673 RESID 128 (F): H 10.070 10.070 8.452 1.618 RESID 129 (K): N 118.294 118.294 121.650 -3.356 RESID 129 (K): HA 5.310 5.310 4.197 1.113 RESID 129 (K): CA 54.740 54.740 54.100 0.640 RESID 129 (K): CB 37.070 37.070 36.522 0.548 RESID 129 (K): H 8.866 8.866 7.186 1.680 RESID 130 (K): N 123.147 123.147 118.933 4.214 RESID 130 (K): HA 4.090 4.090 4.323 -0.233 RESID 130 (K): CA 57.790 57.790 54.171 3.619 RESID 130 (K): CB 33.020 33.020 34.287 -1.267 RESID 130 (K): H 9.057 9.057 8.013 1.044 N HA C CA CB H RESID 3 (D): -1.686 0.508 ----- -1.022 -0.853 -0.851 RESID 4 (S): 0.992 -0.468 ----- 1.194 -0.432 -0.427 RESID 5 (T): -3.851 0.470 ----- -0.395 -0.144 -0.783 RESID 6 (W): 0.244 -0.107 ----- 0.348 1.661 0.162 RESID 7 (K): -0.476 0.517 ----- -0.207 0.516 1.172 RESID 8 (V): 2.328 -0.904 ----- 1.025 -1.494 0.666 RESID 9 (D): -0.710 0.270 ----- -0.171 4.343 1.351 RESID 10 (R): -1.447 0.905 ----- 1.116 -2.144 0.287 RESID 11 (S): -0.499 0.461 ----- 0.322 -0.153 0.550 RESID 12 (E): 1.318 0.212 ----- -0.787 0.242 0.493 RESID 13 (N): 0.687 0.296 ----- -0.669 2.311 0.276 RESID 14 (Y): 1.533 0.430 ----- -0.973 1.497 -0.072 RESID 15 (D): -0.126 -0.302 ----- 1.069 1.210 -0.186 RESID 16 (K): -0.848 -0.052 ----- -0.965 -0.766 0.281 RESID 17 (F): 5.078 -0.359 ----- 1.959 1.776 -0.646 RESID 18 (M): -0.106 -1.108 ----- 3.077 2.895 0.023 RESID 19 (E): -0.112 -0.392 ----- 1.707 0.600 0.241 RESID 20 (K): 2.426 -0.052 ----- -1.611 -0.623 0.334 RESID 21 (M): 0.725 -0.260 ----- -0.619 -0.537 0.091 RESID 22 (G): 1.518 ----- ----- 0.466 ----- -0.174 RESID 23 (V): 1.360 -0.273 ----- 2.280 0.275 -0.240 RESID 24 (N): 2.403 -0.022 ----- 0.624 0.251 0.341 RESID 25 (I): -2.437 0.065 ----- 0.883 0.797 -0.167 RESID 26 (V): 2.424 0.235 ----- 0.084 0.699 -0.331 RESID 27 (K): 1.842 -0.062 ----- 0.748 0.595 -0.055 RESID 28 (R): -2.098 -0.260 ----- 1.899 1.887 0.041 RESID 29 (K): -0.588 0.172 ----- -0.241 0.573 -0.833 RESID 30 (L): 3.116 -0.163 ----- 1.976 0.265 -0.116 RESID 31 (A): -0.730 -0.096 ----- 1.475 0.759 1.151 RESID 32 (A): -3.573 0.860 ----- -0.421 -0.350 -0.677 RESID 33 (H): 4.103 0.648 ----- -2.432 -0.790 -0.181 RESID 34 (D): -4.125 0.413 ----- -2.702 0.251 -0.912 RESID 35 (N): 1.390 -0.494 ----- 1.048 -0.887 0.921 RESID 36 (L): -3.662 ----- ----- 3.341 -1.079 -0.574 RESID 37 (K): -1.176 0.708 ----- 0.923 1.200 0.068 RESID 38 (L): -5.288 0.753 ----- -0.442 1.055 0.290 RESID 39 (T): -0.106 0.307 ----- 1.646 -1.094 0.790 RESID 40 (I): 5.076 0.142 ----- 3.090 1.108 -0.518 RESID 41 (T): -1.830 -0.602 ----- 0.181 -0.158 0.403 RESID 42 (Q): 3.685 ----- ----- -1.294 -0.231 0.213 RESID 43 (E): 2.105 -0.114 ----- -1.385 -0.096 0.036 RESID 44 (G): 2.957 ----- ----- 0.702 ----- 0.627 RESID 45 (N): 3.395 0.232 ----- 0.597 1.010 0.254 RESID 46 (K): 1.115 0.053 ----- 0.732 -1.321 0.023 RESID 47 (F): 11.238 -0.587 ----- 1.335 -0.988 -0.177 RESID 48 (T): -2.144 0.109 ----- 0.502 -0.091 -0.127 RESID 49 (V): 0.109 0.353 ----- -0.217 1.567 0.575 RESID 50 (K): -1.410 0.376 ----- 0.136 -1.186 0.346 RESID 51 (E): 2.009 -0.407 ----- 0.781 -1.555 0.184 RESID 52 (S): 1.373 ----- ----- -1.266 -1.458 0.675 RESID 53 (S): -0.769 ----- ----- -0.821 2.410 0.936 RESID 54 (A): -4.064 -0.468 ----- -0.187 -0.783 0.206 RESID 55 (F): -4.100 ----- ----- ----- ----- -0.240 RESID 57 (N): 0.810 0.766 ----- 0.700 -0.050 0.028 RESID 58 (I): -4.388 0.347 ----- 0.547 1.605 0.559 RESID 59 (E): 0.507 0.262 ----- 4.454 -0.464 0.179 RESID 60 (V): 3.775 0.330 ----- 0.093 -0.490 0.131 RESID 61 (V): -3.218 0.942 ----- -1.317 1.660 0.189 RESID 62 (F): -2.710 -0.125 ----- -1.342 -2.676 -0.781 RESID 63 (E): -1.411 0.746 ----- -1.147 -1.193 0.430 RESID 64 (L): -0.524 0.616 ----- 0.795 0.774 0.449 RESID 65 (G): -4.285 ----- ----- 1.349 ----- 0.410 RESID 66 (V): 2.778 0.041 ----- 2.663 -2.032 0.271 RESID 67 (T): 6.933 0.040 ----- 0.596 -0.464 0.302 RESID 68 (F): 2.231 0.776 ----- -1.752 1.501 1.217 RESID 69 (N): -2.950 0.047 ----- -1.619 -1.863 -0.441 RESID 70 (Y): -0.027 ----- ----- ----- ----- 0.325 RESID 73 (A): ----- -0.305 ----- -0.826 -0.720 ----- RESID 74 (D): -5.157 ----- ----- -0.792 -1.163 0.417 RESID 75 (G): -2.371 ----- ----- -0.906 ----- -0.385 RESID 76 (T): 4.921 ----- ----- 1.917 -0.809 0.140 RESID 77 (E): 5.193 ----- ----- -0.911 0.620 -0.244 RESID 78 (L): 0.057 0.430 ----- -1.679 0.455 0.489 RESID 79 (R): ----- 0.091 ----- -0.382 0.491 ----- RESID 80 (G): 3.026 ----- ----- 1.520 ----- 0.541 RESID 81 (T): -4.226 -0.102 ----- -1.631 1.857 -0.785 RESID 82 (W): -1.564 0.527 ----- 0.622 1.159 1.028 RESID 83 (S): -6.314 0.903 ----- 0.028 0.014 0.251 RESID 84 (L): -1.539 0.491 ----- 0.063 1.264 0.343 RESID 85 (E): 2.929 0.044 ----- 0.096 1.349 -0.150 RESID 86 (G): 1.159 ----- ----- 0.449 ----- 0.256 RESID 87 (N): -1.256 -0.165 ----- 0.156 -0.858 0.147 RESID 88 (K): -1.622 -0.171 ----- 0.492 -0.227 0.302 RESID 89 (L): -0.290 0.277 ----- -0.895 0.563 -0.123 RESID 90 (I): 1.556 -0.396 ----- 0.200 0.291 0.581 RESID 91 (G): 6.459 ----- ----- 1.484 ----- 0.978 RESID 92 (K): 9.596 -0.066 ----- 0.154 -3.619 -0.382 RESID 93 (F): 1.370 0.288 ----- -0.965 -0.000 0.099 RESID 94 (K): 0.267 -0.262 ----- 0.019 0.627 0.153 RESID 95 (R): -5.623 0.023 ----- -0.745 0.811 0.297 RESID 96 (T): -2.482 -0.038 ----- -1.714 -0.209 -0.201 RESID 97 (D): 1.979 -0.095 ----- -0.146 -2.270 0.544 RESID 98 (N): 2.572 0.056 ----- -2.175 -1.254 0.744 RESID 99 (G): -1.664 ----- ----- 1.283 ----- -0.249 RESID 100 (N): -0.823 0.125 ----- -0.615 -1.231 0.353 RESID 101 (E): -2.157 0.470 ----- -0.157 1.361 0.506 RESID 102 (L): -2.050 -0.111 ----- 2.009 0.587 0.877 RESID 103 (N): -2.980 0.448 ----- -0.198 0.111 -1.236 RESID 104 (T): 2.870 1.132 ----- -2.543 0.321 0.601 RESID 105 (V): ----- 0.981 ----- 0.391 3.014 ----- RESID 106 (R): -2.436 ----- ----- 0.414 1.277 0.300 RESID 107 (E): -2.286 0.108 ----- 0.119 -0.185 0.118 RESID 108 (I): 0.183 0.365 ----- -1.396 0.541 0.444 RESID 109 (I): 1.253 0.116 ----- 0.741 0.513 0.891 RESID 110 (G): 2.189 ----- ----- 1.189 ----- 0.510 RESID 111 (D): 1.143 0.118 ----- -0.195 0.718 0.103 RESID 112 (E): -0.088 0.465 ----- 0.709 -0.991 -0.483 RESID 113 (L): 2.286 -0.745 ----- 0.112 -3.383 -0.419 RESID 114 (V): 1.619 -0.121 ----- 2.426 0.601 0.300 RESID 115 (Q): -0.152 0.386 ----- 0.011 -1.010 0.498 RESID 116 (T): 0.687 -0.028 ----- 0.974 1.015 0.156 RESID 117 (Y): -0.244 -0.481 ----- 0.466 0.315 -0.230 RESID 118 (V): 0.181 0.339 ----- 1.002 -0.759 -0.113 RESID 119 (Y): -0.577 -0.343 ----- 1.257 2.404 -0.244 RESID 120 (E): -2.738 -0.250 ----- -1.430 1.289 0.780 RESID 121 (G): -5.370 ----- ----- -0.392 ----- -0.092 RESID 122 (V): 3.027 -0.228 ----- 2.583 -0.228 0.568 RESID 123 (E): 0.260 0.377 ----- -1.853 -0.096 -0.376 RESID 124 (A): -2.525 0.255 ----- 0.453 2.060 0.148 RESID 125 (K): -6.408 0.257 ----- 0.604 1.532 0.124 RESID 126 (R): -0.779 0.018 ----- 1.052 0.664 0.432 RESID 127 (I): -3.362 0.173 ----- 2.489 2.197 0.605 RESID 128 (F): 0.249 0.372 ----- -0.337 -0.673 1.618 RESID 129 (K): -3.356 1.113 ----- 0.640 0.548 1.680 RESID 130 (K): 4.214 -0.233 ----- 3.619 -1.267 1.044 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 123 Average Difference: 0.016 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 126 Average Difference: -0.106 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 124 Average Difference: -0.272 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 114 Average Difference: -0.162 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 123 Average Difference: -0.190 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 119.538 -6.471 RESID 2 (F): HA 4.440 4.440 4.769 -0.329 RESID 2 (F): CA 59.610 59.610 58.818 0.792 RESID 2 (F): CB 39.760 39.760 39.464 0.296 RESID 2 (F): H 8.270 8.270 8.341 -0.071 RESID 3 (D): N 118.589 118.589 120.323 -1.734 RESID 3 (D): HA 4.890 4.890 4.534 0.356 RESID 3 (D): CA 55.030 55.030 55.941 -0.911 RESID 3 (D): CB 39.460 39.460 40.198 -0.738 RESID 3 (D): H 7.554 7.554 8.489 -0.935 RESID 4 (S): N 120.654 120.654 117.797 2.857 RESID 4 (S): HA 4.250 4.250 4.701 -0.451 RESID 4 (S): CA 59.530 59.530 58.246 1.284 RESID 4 (S): CB 65.300 65.300 65.093 0.207 RESID 4 (S): H 8.250 8.250 8.714 -0.464 RESID 5 (T): N 115.812 115.812 120.076 -4.264 RESID 5 (T): HA 5.160 5.160 4.759 0.401 RESID 5 (T): CA 63.480 63.480 63.070 0.410 RESID 5 (T): CB 69.630 69.630 68.980 0.650 RESID 5 (T): H 8.041 8.041 8.783 -0.742 RESID 6 (W): N 128.256 128.256 128.270 -0.014 RESID 6 (W): HA 5.240 5.240 5.326 -0.086 RESID 6 (W): CA 55.770 55.770 55.475 0.295 RESID 6 (W): CB 32.800 32.800 31.279 1.520 RESID 6 (W): H 9.514 9.514 8.990 0.524 RESID 7 (K): N 122.895 122.895 122.779 0.116 RESID 7 (K): HA 5.490 5.490 4.978 0.512 RESID 7 (K): CA 54.680 54.680 54.958 -0.278 RESID 7 (K): CB 35.840 35.840 34.707 1.133 RESID 7 (K): H 9.954 9.954 8.782 1.172 RESID 8 (V): N 128.078 128.078 125.677 2.401 RESID 8 (V): HA 3.280 3.280 4.071 -0.791 RESID 8 (V): CA 64.810 64.810 64.287 0.523 RESID 8 (V): CB 31.790 31.790 33.128 -1.338 RESID 8 (V): H 8.780 8.780 8.139 0.641 RESID 9 (D): N 127.565 127.565 129.054 -1.489 RESID 9 (D): HA 4.930 4.930 4.673 0.257 RESID 9 (D): CA 55.750 55.750 56.409 -0.659 RESID 9 (D): CB 46.830 46.830 42.501 4.329 RESID 9 (D): H 9.712 9.712 8.284 1.428 RESID 10 (R): N 112.578 112.578 115.246 -2.668 RESID 10 (R): HA 4.740 4.740 4.634 0.106 RESID 10 (R): CA 55.200 55.200 53.846 1.354 RESID 10 (R): CB 31.470 31.470 33.727 -2.257 RESID 10 (R): H 7.823 7.823 7.691 0.132 RESID 11 (S): N 113.123 113.123 114.348 -1.225 RESID 11 (S): HA 5.270 5.270 4.990 0.280 RESID 11 (S): CA 57.490 57.490 56.642 0.848 RESID 11 (S): CB 66.620 66.620 66.588 0.032 RESID 11 (S): H 8.602 8.602 7.936 0.666 RESID 12 (E): N 121.867 121.867 121.087 0.780 RESID 12 (E): HA 4.760 4.760 4.620 0.140 RESID 12 (E): CA 55.420 55.420 56.273 -0.853 RESID 12 (E): CB 33.060 33.060 32.539 0.520 RESID 12 (E): H 9.447 9.447 8.511 0.936 RESID 13 (N): N 121.822 121.822 121.875 -0.053 RESID 13 (N): HA 4.720 4.720 4.372 0.348 RESID 13 (N): CA 54.200 54.200 54.800 -0.600 RESID 13 (N): CB 39.870 39.870 38.149 1.721 RESID 13 (N): H 9.350 9.350 8.896 0.454 RESID 14 (Y): N 120.082 120.082 118.649 1.433 RESID 14 (Y): HA 4.290 4.290 3.819 0.471 RESID 14 (Y): CA 60.700 60.700 61.742 -1.042 RESID 14 (Y): CB 39.620 39.620 37.942 1.678 RESID 14 (Y): H 8.357 8.357 8.311 0.046 RESID 15 (D): N 118.245 118.245 117.875 0.370 RESID 15 (D): HA 4.060 4.060 4.327 -0.267 RESID 15 (D): CA 58.620 58.620 57.007 1.613 RESID 15 (D): CB 41.140 41.140 40.337 0.803 RESID 15 (D): H 8.562 8.562 8.703 -0.141 RESID 16 (K): N 118.806 118.806 119.258 -0.452 RESID 16 (K): HA 4.050 4.050 4.125 -0.075 RESID 16 (K): CA 58.610 58.610 59.515 -0.905 RESID 16 (K): CB 31.550 31.550 32.455 -0.905 RESID 16 (K): H 7.801 7.801 7.608 0.193 RESID 17 (F): N 120.733 120.733 115.420 5.313 RESID 17 (F): HA 4.020 4.020 4.440 -0.420 RESID 17 (F): CA 61.620 61.620 59.319 2.301 RESID 17 (F): CB 40.250 40.250 38.365 1.885 RESID 17 (F): H 7.543 7.543 8.275 -0.732 RESID 18 (M): N 117.590 117.590 118.243 -0.653 RESID 18 (M): HA 3.210 3.210 4.210 -1.000 RESID 18 (M): CA 59.860 59.860 58.563 1.297 RESID 18 (M): CB 34.110 34.110 32.105 2.005 RESID 18 (M): H 8.063 8.063 8.029 0.034 RESID 19 (E): N 120.480 120.480 119.754 0.726 RESID 19 (E): HA 3.830 3.830 4.221 -0.391 RESID 19 (E): CA 60.040 60.040 58.353 1.687 RESID 19 (E): CB 29.790 29.790 29.173 0.617 RESID 19 (E): H 8.430 8.430 8.043 0.387 RESID 20 (K): N 122.631 122.631 119.516 3.115 RESID 20 (K): HA 4.070 4.070 4.135 -0.065 RESID 20 (K): CA 57.400 57.400 58.821 -1.421 RESID 20 (K): CB 31.940 31.940 32.669 -0.729 RESID 20 (K): H 8.080 8.080 7.731 0.349 RESID 21 (M): N 114.794 114.794 114.432 0.362 RESID 21 (M): HA 3.810 3.810 4.193 -0.383 RESID 21 (M): CA 56.310 56.310 56.896 -0.586 RESID 21 (M): CB 32.729 32.729 33.505 -0.776 RESID 21 (M): H 7.554 7.554 7.483 0.071 RESID 22 (G): N 107.423 107.423 106.256 1.167 RESID 22 (G): CA 45.310 45.310 44.571 0.739 RESID 22 (G): H 7.718 7.718 7.775 -0.057 RESID 23 (V): N 121.380 121.380 121.101 0.279 RESID 23 (V): HA 3.770 3.770 4.085 -0.315 RESID 23 (V): CA 62.650 62.650 61.010 1.640 RESID 23 (V): CB 32.060 32.060 31.571 0.489 RESID 23 (V): H 7.491 7.491 8.123 -0.632 RESID 24 (N): N 127.861 127.861 124.438 3.423 RESID 24 (N): HA 4.430 4.430 4.487 -0.057 RESID 24 (N): CA 54.090 54.090 54.862 -0.772 RESID 24 (N): CB 39.330 39.330 39.685 -0.355 RESID 24 (N): H 8.780 8.780 7.978 0.802 RESID 25 (I): N 121.002 121.002 120.658 0.344 RESID 25 (I): HA 3.660 3.660 3.986 -0.326 RESID 25 (I): CA 65.350 65.350 63.335 2.015 RESID 25 (I): CB 38.910 38.910 38.447 0.463 RESID 25 (I): H 8.494 8.494 8.560 -0.066 RESID 26 (V): N 121.014 121.014 120.365 0.649 RESID 26 (V): HA 3.680 3.680 3.641 0.039 RESID 26 (V): CA 66.080 66.080 66.575 -0.495 RESID 26 (V): CB 31.930 31.930 31.221 0.709 RESID 26 (V): H 7.569 7.569 8.344 -0.775 RESID 27 (K): N 118.674 118.674 115.528 3.146 RESID 27 (K): HA 4.140 4.140 4.203 -0.063 RESID 27 (K): CA 58.240 58.240 57.607 0.633 RESID 27 (K): CB 32.610 32.610 31.935 0.675 RESID 27 (K): H 7.729 7.729 8.094 -0.365 RESID 28 (R): N 119.667 119.667 120.757 -1.090 RESID 28 (R): HA 3.740 3.740 4.047 -0.307 RESID 28 (R): CA 60.040 60.040 57.791 2.249 RESID 28 (R): CB 30.760 30.760 29.887 0.873 RESID 28 (R): H 8.418 8.418 7.537 0.881 RESID 29 (K): N 118.502 118.502 119.096 -0.594 RESID 29 (K): HA 4.040 4.040 3.969 0.071 RESID 29 (K): CA 59.460 59.460 59.731 -0.271 RESID 29 (K): CB 32.440 32.440 32.247 0.193 RESID 29 (K): H 7.611 7.611 8.478 -0.867 RESID 30 (L): N 119.200 119.200 115.799 3.401 RESID 30 (L): HA 4.170 4.170 4.410 -0.240 RESID 30 (L): CA 57.560 57.560 56.032 1.528 RESID 30 (L): CB 42.320 42.320 42.507 -0.187 RESID 30 (L): H 7.292 7.292 7.420 -0.128 RESID 31 (A): N 120.380 120.380 121.198 -0.818 RESID 31 (A): HA 4.080 4.080 4.037 0.043 RESID 31 (A): CA 54.370 54.370 53.450 0.920 RESID 31 (A): CB 19.300 19.300 18.184 1.116 RESID 31 (A): H 8.257 8.257 7.472 0.785 RESID 32 (A): N 117.152 117.152 119.524 -2.372 RESID 32 (A): HA 4.130 4.130 3.383 0.747 RESID 32 (A): CA 54.060 54.060 54.241 -0.181 RESID 32 (A): CB 18.710 18.710 19.172 -0.462 RESID 32 (A): H 7.320 7.320 7.846 -0.526 RESID 33 (H): N 115.869 115.869 112.521 3.348 RESID 33 (H): HA 5.000 5.000 4.405 0.595 RESID 33 (H): CA 54.200 54.200 56.717 -2.517 RESID 33 (H): CB 28.310 28.310 29.070 -0.760 RESID 33 (H): H 7.675 7.675 7.516 0.159 RESID 34 (D): N 117.892 117.892 122.411 -4.519 RESID 34 (D): HA 4.200 4.200 3.805 0.395 RESID 34 (D): CA 54.450 54.450 56.783 -2.333 RESID 34 (D): CB 40.740 40.740 40.710 0.030 RESID 34 (D): H 7.430 7.430 8.468 -1.038 RESID 35 (N): N 118.996 118.996 115.594 3.402 RESID 35 (N): HA 4.310 4.310 4.794 -0.484 RESID 35 (N): CA 53.650 53.650 52.526 1.124 RESID 35 (N): CB 37.760 37.760 37.722 0.038 RESID 35 (N): H 9.086 9.086 8.158 0.928 RESID 36 (L): N 118.708 118.708 122.729 -4.021 RESID 36 (L): CA 57.330 57.330 54.532 2.798 RESID 36 (L): CB 42.810 42.810 43.768 -0.958 RESID 36 (L): H 6.914 6.914 7.297 -0.383 RESID 37 (K): N 126.148 126.148 128.000 -1.852 RESID 37 (K): HA 5.650 5.650 4.807 0.843 RESID 37 (K): CA 55.170 55.170 54.490 0.680 RESID 37 (K): CB 36.200 36.200 34.089 2.111 RESID 37 (K): H 9.246 9.246 8.184 1.062 RESID 38 (L): N 122.300 122.300 129.559 -7.259 RESID 38 (L): HA 5.550 5.550 4.787 0.763 RESID 38 (L): CA 52.870 52.870 53.508 -0.638 RESID 38 (L): CB 46.720 46.720 44.419 2.301 RESID 38 (L): H 9.324 9.324 9.302 0.022 RESID 39 (T): N 120.586 120.586 123.587 -3.001 RESID 39 (T): HA 5.280 5.280 4.751 0.529 RESID 39 (T): CA 62.950 62.950 62.282 0.668 RESID 39 (T): CB 70.590 70.590 70.300 0.290 RESID 39 (T): H 9.191 9.191 8.257 0.934 RESID 40 (I): N 128.371 128.371 125.190 3.181 RESID 40 (I): HA 4.860 4.860 4.794 0.066 RESID 40 (I): CA 61.570 61.570 58.768 2.802 RESID 40 (I): CB 40.060 40.060 39.142 0.919 RESID 40 (I): H 8.531 8.531 9.174 -0.643 RESID 41 (T): N 120.285 120.285 121.352 -1.067 RESID 41 (T): HA 4.510 4.510 4.544 -0.034 RESID 41 (T): CA 60.930 60.930 60.749 0.181 RESID 41 (T): CB 71.450 71.450 72.500 -1.050 RESID 41 (T): H 8.624 8.624 8.165 0.459 RESID 42 (Q): N 126.369 126.369 122.839 3.530 RESID 42 (Q): CA 54.400 54.400 56.365 -1.965 RESID 42 (Q): CB 30.560 30.560 29.334 1.226 RESID 42 (Q): H 9.050 9.050 8.808 0.242 RESID 43 (E): N 128.036 128.036 127.123 0.913 RESID 43 (E): HA 4.400 4.400 4.543 -0.143 RESID 43 (E): CA 55.020 55.020 55.349 -0.329 RESID 43 (E): CB 31.630 31.630 30.560 1.070 RESID 43 (E): H 8.807 8.807 8.550 0.257 RESID 44 (G): N 117.000 117.000 110.879 6.121 RESID 44 (G): CA 47.460 47.460 46.050 1.410 RESID 44 (G): H 9.060 9.060 8.128 0.932 RESID 45 (N): N 124.910 124.910 123.063 1.847 RESID 45 (N): HA 4.830 4.830 4.474 0.356 RESID 45 (N): CA 53.040 53.040 53.094 -0.054 RESID 45 (N): CB 39.050 39.050 38.134 0.916 RESID 45 (N): H 8.769 8.769 8.643 0.126 RESID 46 (K): N 120.293 120.293 118.253 2.040 RESID 46 (K): HA 4.890 4.890 4.562 0.328 RESID 46 (K): CA 55.760 55.760 54.919 0.841 RESID 46 (K): CB 34.610 34.610 35.861 -1.252 RESID 46 (K): H 7.873 7.873 7.070 0.803 RESID 47 (F): N 127.531 127.531 119.035 8.496 RESID 47 (F): HA 4.700 4.700 5.364 -0.664 RESID 47 (F): CA 56.450 56.450 55.299 1.151 RESID 47 (F): CB 43.050 43.050 41.333 1.717 RESID 47 (F): H 9.130 9.130 9.404 -0.274 RESID 48 (T): N 115.162 115.162 120.758 -5.596 RESID 48 (T): HA 4.770 4.770 4.399 0.371 RESID 48 (T): CA 62.090 62.090 61.907 0.183 RESID 48 (T): CB 70.280 70.280 68.460 1.820 RESID 48 (T): H 8.318 8.318 8.580 -0.262 RESID 49 (V): N 127.272 127.272 123.227 4.045 RESID 49 (V): HA 4.840 4.840 4.960 -0.120 RESID 49 (V): CA 61.110 61.110 59.508 1.602 RESID 49 (V): CB 34.330 34.330 32.413 1.917 RESID 49 (V): H 9.580 9.580 8.979 0.601 RESID 50 (K): N 127.439 127.439 126.842 0.597 RESID 50 (K): HA 4.993 4.993 4.648 0.345 RESID 50 (K): CA 55.500 55.500 54.754 0.746 RESID 50 (K): CB 33.320 33.320 35.252 -1.932 RESID 50 (K): H 9.175 9.175 8.133 1.042 RESID 51 (E): N 128.140 128.140 127.862 0.278 RESID 51 (E): HA 5.090 5.090 5.165 -0.075 RESID 51 (E): CA 55.160 55.160 56.150 -0.990 RESID 51 (E): CB 31.450 31.450 31.521 -0.071 RESID 51 (E): H 9.173 9.173 8.715 0.458 RESID 52 (S): N 120.997 120.997 121.469 -0.472 RESID 52 (S): CA 56.630 56.630 57.617 -0.987 RESID 52 (S): CB 65.290 65.290 65.147 0.143 RESID 52 (S): H 9.015 9.015 8.211 0.804 RESID 53 (S): N 117.567 117.567 119.774 -2.207 RESID 53 (S): CA 56.780 56.780 57.359 -0.579 RESID 53 (S): CB 68.320 68.320 65.809 2.511 RESID 53 (S): H 9.013 9.013 7.895 1.118 RESID 54 (A): N 119.830 119.830 123.628 -3.798 RESID 54 (A): HA 4.030 4.030 4.288 -0.258 RESID 54 (A): CA 54.030 54.030 54.359 -0.329 RESID 54 (A): CB 18.380 18.380 19.012 -0.632 RESID 54 (A): H 9.009 9.009 8.647 0.362 RESID 55 (F): N 112.640 112.640 113.990 -1.350 RESID 55 (F): H 8.050 8.050 7.297 0.753 RESID 57 (N): N 119.170 119.170 118.238 0.932 RESID 57 (N): HA 5.840 5.840 5.056 0.784 RESID 57 (N): CA 53.190 53.190 52.766 0.424 RESID 57 (N): CB 40.990 40.990 41.266 -0.276 RESID 57 (N): H 8.487 8.487 8.363 0.124 RESID 58 (I): N 117.653 117.653 122.566 -4.913 RESID 58 (I): HA 4.860 4.860 4.494 0.366 RESID 58 (I): CA 60.150 60.150 60.153 -0.003 RESID 58 (I): CB 43.590 43.590 42.399 1.191 RESID 58 (I): H 8.803 8.803 8.866 -0.063 RESID 59 (E): N 123.376 123.376 122.898 0.478 RESID 59 (E): HA 5.260 5.260 5.008 0.252 RESID 59 (E): CA 60.170 60.170 55.083 5.087 RESID 59 (E): CB 32.900 32.900 33.274 -0.374 RESID 59 (E): H 8.519 8.519 8.202 0.317 RESID 60 (V): N 127.157 127.157 119.795 7.362 RESID 60 (V): HA 4.460 4.460 4.303 0.157 RESID 60 (V): CA 61.730 61.730 61.294 0.436 RESID 60 (V): CB 35.030 35.030 35.102 -0.073 RESID 60 (V): H 9.227 9.227 8.957 0.270 RESID 61 (V): N 125.109 125.109 120.711 4.398 RESID 61 (V): HA 5.160 5.160 4.766 0.394 RESID 61 (V): CA 60.350 60.350 60.005 0.345 RESID 61 (V): CB 34.600 34.600 35.279 -0.680 RESID 61 (V): H 8.179 8.179 8.231 -0.052 RESID 62 (F): N 121.713 121.713 122.883 -1.170 RESID 62 (F): HA 4.840 4.840 5.070 -0.230 RESID 62 (F): CA 55.320 55.320 54.012 1.308 RESID 62 (F): CB 41.060 41.060 40.434 0.627 RESID 62 (F): H 8.432 8.432 9.121 -0.689 RESID 63 (E): N 119.775 119.775 123.040 -3.265 RESID 63 (E): HA 5.330 5.330 4.714 0.616 RESID 63 (E): CA 53.700 53.700 54.163 -0.463 RESID 63 (E): CB 32.720 32.720 33.003 -0.283 RESID 63 (E): H 9.386 9.386 8.991 0.395 RESID 64 (L): N 124.568 124.568 126.003 -1.435 RESID 64 (L): HA 4.530 4.530 4.141 0.389 RESID 64 (L): CA 56.770 56.770 56.113 0.657 RESID 64 (L): CB 41.390 41.390 40.267 1.123 RESID 64 (L): H 8.834 8.834 8.740 0.094 RESID 65 (G): N 108.336 108.336 112.428 -4.092 RESID 65 (G): CA 46.210 46.210 44.715 1.495 RESID 65 (G): H 9.299 9.299 8.548 0.751 RESID 66 (V): N 121.972 121.972 119.951 2.021 RESID 66 (V): HA 4.380 4.380 4.360 0.020 RESID 66 (V): CA 62.660 62.660 60.797 1.863 RESID 66 (V): CB 32.900 32.900 34.513 -1.613 RESID 66 (V): H 7.905 7.905 8.074 -0.169 RESID 67 (T): N 129.168 129.168 120.790 8.378 RESID 67 (T): HA 4.390 4.390 4.484 -0.094 RESID 67 (T): CA 64.580 64.580 64.645 -0.065 RESID 67 (T): CB 69.140 69.140 69.298 -0.158 RESID 67 (T): H 8.784 8.784 8.525 0.259 RESID 68 (F): N 126.387 126.387 123.269 3.118 RESID 68 (F): HA 5.120 5.120 4.736 0.384 RESID 68 (F): CA 56.240 56.240 55.573 0.667 RESID 68 (F): CB 41.980 41.980 42.170 -0.191 RESID 68 (F): H 9.687 9.687 8.851 0.836 RESID 69 (N): N 116.298 116.298 121.815 -5.517 RESID 69 (N): HA 5.340 5.340 4.839 0.501 RESID 69 (N): CA 51.630 51.630 52.681 -1.051 RESID 69 (N): CB 40.640 40.640 41.243 -0.603 RESID 69 (N): H 8.370 8.370 8.320 0.050 RESID 70 (Y): N 120.913 120.913 122.063 -1.150 RESID 70 (Y): H 8.655 8.655 8.143 0.512 RESID 73 (A): HA 3.760 3.760 3.964 -0.204 RESID 73 (A): CA 53.600 53.600 54.776 -1.176 RESID 73 (A): CB 17.960 17.960 19.020 -1.060 RESID 74 (D): N 113.641 113.641 116.244 -2.603 RESID 74 (D): CA 52.960 52.960 55.394 -2.434 RESID 74 (D): CB 39.210 39.210 40.035 -0.825 RESID 74 (D): H 8.575 8.575 8.185 0.390 RESID 75 (G): N 107.874 107.874 106.259 1.615 RESID 75 (G): CA 44.800 44.800 45.194 -0.394 RESID 75 (G): H 7.745 7.745 8.023 -0.278 RESID 76 (T): N 119.192 119.192 113.851 5.341 RESID 76 (T): CA 64.980 64.980 61.079 3.901 RESID 76 (T): CB 68.240 68.240 70.493 -2.253 RESID 76 (T): H 7.724 7.724 7.877 -0.153 RESID 77 (E): N 128.678 128.678 122.439 6.239 RESID 77 (E): CA 56.450 56.450 55.554 0.896 RESID 77 (E): CB 31.500 31.500 31.856 -0.356 RESID 77 (E): H 8.468 8.468 8.607 -0.139 RESID 78 (L): N 124.431 124.431 126.901 -2.470 RESID 78 (L): HA 5.130 5.130 4.865 0.265 RESID 78 (L): CA 53.230 53.230 54.248 -1.018 RESID 78 (L): CB 45.400 45.400 45.813 -0.413 RESID 78 (L): H 8.875 8.875 8.049 0.826 RESID 79 (R): HA 5.390 5.390 4.913 0.477 RESID 79 (R): CA 54.560 54.560 54.878 -0.318 RESID 79 (R): CB 33.860 33.860 32.913 0.947 RESID 80 (G): N 115.450 115.450 112.450 3.000 RESID 80 (G): CA 46.730 46.730 44.796 1.934 RESID 80 (G): H 9.026 9.026 8.029 0.997 RESID 81 (T): N 106.379 106.379 112.022 -5.643 RESID 81 (T): HA 4.680 4.680 4.939 -0.259 RESID 81 (T): CA 59.010 59.010 61.190 -2.180 RESID 81 (T): CB 73.140 73.140 71.644 1.496 RESID 81 (T): H 6.937 6.937 8.246 -1.309 RESID 82 (W): N 120.025 120.025 126.279 -6.254 RESID 82 (W): HA 5.350 5.350 5.230 0.120 RESID 82 (W): CA 56.400 56.400 55.939 0.461 RESID 82 (W): CB 33.630 33.630 32.443 1.187 RESID 82 (W): H 9.126 9.126 8.137 0.989 RESID 83 (S): N 115.180 115.180 116.365 -1.185 RESID 83 (S): HA 5.490 5.490 4.676 0.814 RESID 83 (S): CA 57.080 57.080 57.142 -0.062 RESID 83 (S): CB 65.680 65.680 65.674 0.006 RESID 83 (S): H 9.045 9.045 8.863 0.182 RESID 84 (L): N 125.420 125.420 125.337 0.083 RESID 84 (L): HA 5.200 5.200 4.734 0.466 RESID 84 (L): CA 54.600 54.600 53.871 0.729 RESID 84 (L): CB 45.130 45.130 45.119 0.011 RESID 84 (L): H 8.889 8.889 8.479 0.410 RESID 85 (E): N 127.397 127.397 125.261 2.136 RESID 85 (E): HA 4.610 4.610 4.466 0.144 RESID 85 (E): CA 55.310 55.310 55.203 0.107 RESID 85 (E): CB 31.470 31.470 30.144 1.326 RESID 85 (E): H 8.964 8.964 8.552 0.412 RESID 86 (G): N 117.395 117.395 116.859 0.536 RESID 86 (G): CA 47.580 47.580 46.900 0.680 RESID 86 (G): H 9.039 9.039 8.646 0.393 RESID 87 (N): N 122.457 122.457 123.404 -0.947 RESID 87 (N): HA 4.820 4.820 5.052 -0.232 RESID 87 (N): CA 53.170 53.170 52.859 0.311 RESID 87 (N): CB 38.800 38.800 39.941 -1.141 RESID 87 (N): H 8.765 8.765 8.511 0.254 RESID 88 (K): N 117.971 117.971 119.694 -1.723 RESID 88 (K): HA 4.960 4.960 4.667 0.293 RESID 88 (K): CA 56.000 56.000 55.171 0.829 RESID 88 (K): CB 35.580 35.580 35.999 -0.419 RESID 88 (K): H 7.986 7.986 7.553 0.433 RESID 89 (L): N 122.876 122.876 122.957 -0.081 RESID 89 (L): HA 5.010 5.010 4.186 0.824 RESID 89 (L): CA 53.450 53.450 53.713 -0.263 RESID 89 (L): CB 43.856 43.856 42.822 1.034 RESID 89 (L): H 8.622 8.622 8.777 -0.155 RESID 90 (I): N 124.780 124.780 120.458 4.322 RESID 90 (I): HA 4.600 4.600 5.116 -0.516 RESID 90 (I): CA 60.250 60.250 57.801 2.449 RESID 90 (I): CB 38.760 38.760 40.531 -1.770 RESID 90 (I): H 9.589 9.589 8.671 0.918 RESID 91 (G): N 121.700 121.700 111.696 10.004 RESID 91 (G): CA 44.680 44.680 44.190 0.490 RESID 91 (G): H 9.620 9.620 8.858 0.762 RESID 92 (K): N 127.600 127.600 121.336 6.264 RESID 92 (K): HA 4.710 4.710 5.153 -0.443 RESID 92 (K): CA 55.450 55.450 55.663 -0.213 RESID 92 (K): CB 33.530 33.530 35.946 -2.416 RESID 92 (K): H 7.730 7.730 8.380 -0.650 RESID 93 (F): N 122.003 122.003 123.238 -1.235 RESID 93 (F): HA 5.200 5.200 4.983 0.217 RESID 93 (F): CA 55.960 55.960 57.113 -1.153 RESID 93 (F): CB 44.350 44.350 42.639 1.711 RESID 93 (F): H 8.443 8.443 8.222 0.221 RESID 94 (K): N 119.319 119.319 117.423 1.896 RESID 94 (K): HA 5.050 5.050 5.405 -0.355 RESID 94 (K): CA 55.150 55.150 55.237 -0.087 RESID 94 (K): CB 36.180 36.180 37.134 -0.954 RESID 94 (K): H 8.803 8.803 8.565 0.238 RESID 95 (R): N 122.142 122.142 125.074 -2.932 RESID 95 (R): HA 4.760 4.760 4.698 0.062 RESID 95 (R): CA 56.030 56.030 57.059 -1.029 RESID 95 (R): CB 31.720 31.720 31.328 0.392 RESID 95 (R): H 8.738 8.738 8.552 0.186 RESID 96 (T): N 117.210 117.210 119.650 -2.440 RESID 96 (T): HA 4.060 4.060 4.111 -0.051 RESID 96 (T): CA 64.140 64.140 65.661 -1.521 RESID 96 (T): CB 68.570 68.570 68.762 -0.192 RESID 96 (T): H 8.520 8.520 8.862 -0.342 RESID 97 (D): N 120.647 120.647 120.959 -0.312 RESID 97 (D): HA 4.330 4.330 4.419 -0.089 RESID 97 (D): CA 56.200 56.200 56.528 -0.328 RESID 97 (D): CB 38.860 38.860 41.093 -2.233 RESID 97 (D): H 8.932 8.932 8.688 0.244 RESID 98 (N): N 116.362 116.362 115.812 0.550 RESID 98 (N): HA 4.750 4.750 4.839 -0.089 RESID 98 (N): CA 51.640 51.640 52.860 -1.220 RESID 98 (N): CB 39.340 39.340 40.214 -0.874 RESID 98 (N): H 8.614 8.614 8.175 0.439 RESID 99 (G): N 107.794 107.794 109.161 -1.367 RESID 99 (G): CA 46.300 46.300 45.696 0.604 RESID 99 (G): H 7.811 7.811 8.204 -0.393 RESID 100 (N): N 118.972 118.972 121.759 -2.787 RESID 100 (N): HA 4.690 4.690 5.176 -0.486 RESID 100 (N): CA 53.210 53.210 52.030 1.180 RESID 100 (N): CB 38.970 38.970 41.089 -2.119 RESID 100 (N): H 8.416 8.416 8.038 0.378 RESID 101 (E): N 119.642 119.642 124.191 -4.549 RESID 101 (E): HA 4.790 4.790 4.324 0.466 RESID 101 (E): CA 57.020 57.020 57.053 -0.033 RESID 101 (E): CB 31.970 31.970 30.592 1.378 RESID 101 (E): H 8.730 8.730 8.443 0.287 RESID 102 (L): N 125.033 125.033 124.943 0.090 RESID 102 (L): HA 5.200 5.200 5.406 -0.206 RESID 102 (L): CA 55.260 55.260 53.985 1.275 RESID 102 (L): CB 45.870 45.870 46.266 -0.396 RESID 102 (L): H 8.908 8.908 8.491 0.417 RESID 103 (N): N 123.919 123.919 123.721 0.198 RESID 103 (N): HA 5.670 5.670 5.370 0.300 RESID 103 (N): CA 52.150 52.150 52.293 -0.143 RESID 103 (N): CB 41.970 41.970 42.328 -0.358 RESID 103 (N): H 8.452 8.452 9.415 -0.963 RESID 104 (T): N 117.100 117.100 113.009 4.091 RESID 104 (T): HA 5.530 5.530 4.850 0.680 RESID 104 (T): CA 58.550 58.550 61.091 -2.541 RESID 104 (T): CB 70.450 70.450 70.520 -0.070 RESID 104 (T): H 9.050 9.050 8.882 0.168 RESID 105 (V): HA 5.290 5.290 4.689 0.601 RESID 105 (V): CA 61.070 61.070 61.246 -0.176 RESID 105 (V): CB 36.290 36.290 34.078 2.212 RESID 106 (R): N 124.249 124.249 126.798 -2.549 RESID 106 (R): CA 54.890 54.890 53.834 1.056 RESID 106 (R): CB 33.890 33.890 32.963 0.927 RESID 106 (R): H 9.466 9.466 9.218 0.248 RESID 107 (E): N 120.784 120.784 123.638 -2.854 RESID 107 (E): HA 4.960 4.960 4.822 0.138 RESID 107 (E): CA 54.810 54.810 53.603 1.207 RESID 107 (E): CB 33.800 33.800 32.924 0.876 RESID 107 (E): H 8.605 8.605 8.215 0.390 RESID 108 (I): N 124.182 124.182 121.896 2.286 RESID 108 (I): HA 4.780 4.780 4.256 0.524 RESID 108 (I): CA 59.050 59.050 60.877 -1.827 RESID 108 (I): CB 36.670 36.670 35.220 1.450 RESID 108 (I): H 8.732 8.732 8.231 0.501 RESID 109 (I): N 129.631 129.631 128.059 1.572 RESID 109 (I): HA 4.250 4.250 4.084 0.166 RESID 109 (I): CA 61.100 61.100 60.940 0.160 RESID 109 (I): CB 39.290 39.290 38.860 0.430 RESID 109 (I): H 8.903 8.903 7.924 0.979 RESID 110 (G): N 119.473 119.473 116.449 3.024 RESID 110 (G): CA 47.690 47.690 46.140 1.550 RESID 110 (G): H 9.123 9.123 8.536 0.587 RESID 111 (D): N 123.998 123.998 125.387 -1.389 RESID 111 (D): HA 4.750 4.750 4.791 -0.041 RESID 111 (D): CA 54.100 54.100 54.149 -0.049 RESID 111 (D): CB 41.490 41.490 41.163 0.327 RESID 111 (D): H 8.699 8.699 8.460 0.239 RESID 112 (E): N 118.194 118.194 116.560 1.634 RESID 112 (E): HA 5.150 5.150 4.630 0.520 RESID 112 (E): CA 55.560 55.560 54.551 1.009 RESID 112 (E): CB 33.200 33.200 33.799 -0.599 RESID 112 (E): H 7.924 7.924 8.181 -0.257 RESID 113 (L): N 123.501 123.501 121.716 1.785 RESID 113 (L): HA 4.400 4.400 4.876 -0.476 RESID 113 (L): CA 54.140 54.140 54.035 0.105 RESID 113 (L): CB 42.180 42.180 45.724 -3.544 RESID 113 (L): H 7.851 7.851 8.384 -0.533 RESID 114 (V): N 127.898 127.898 126.992 0.906 RESID 114 (V): HA 4.520 4.520 4.582 -0.062 RESID 114 (V): CA 62.290 62.290 59.725 2.565 RESID 114 (V): CB 33.430 33.430 32.911 0.519 RESID 114 (V): H 9.357 9.357 8.813 0.544 RESID 115 (Q): N 130.218 130.218 129.406 0.812 RESID 115 (Q): HA 5.710 5.710 4.905 0.805 RESID 115 (Q): CA 53.930 53.930 54.655 -0.725 RESID 115 (Q): CB 30.060 30.060 31.694 -1.633 RESID 115 (Q): H 9.552 9.552 9.184 0.368 RESID 116 (T): N 121.078 121.078 119.385 1.693 RESID 116 (T): HA 5.080 5.080 5.079 0.001 RESID 116 (T): CA 61.800 61.800 61.802 -0.002 RESID 116 (T): CB 70.470 70.470 70.007 0.463 RESID 116 (T): H 8.832 8.832 8.446 0.386 RESID 117 (Y): N 125.712 125.712 126.437 -0.725 RESID 117 (Y): HA 4.950 4.950 5.789 -0.839 RESID 117 (Y): CA 56.430 56.430 56.170 0.260 RESID 117 (Y): CB 42.110 42.110 41.745 0.365 RESID 117 (Y): H 9.440 9.440 9.767 -0.327 RESID 118 (V): N 120.314 120.314 119.568 0.746 RESID 118 (V): HA 5.350 5.350 4.903 0.447 RESID 118 (V): CA 62.170 62.170 61.184 0.987 RESID 118 (V): CB 34.810 34.810 35.802 -0.992 RESID 118 (V): H 9.026 9.026 9.392 -0.366 RESID 119 (Y): N 127.564 127.564 128.732 -1.168 RESID 119 (Y): HA 4.940 4.940 5.334 -0.394 RESID 119 (Y): CA 58.170 58.170 56.320 1.850 RESID 119 (Y): CB 43.490 43.490 40.960 2.530 RESID 119 (Y): H 9.041 9.041 9.310 -0.269 RESID 120 (E): N 125.533 125.533 128.866 -3.333 RESID 120 (E): HA 3.430 3.430 3.743 -0.313 RESID 120 (E): CA 56.140 56.140 57.472 -1.332 RESID 120 (E): CB 28.400 28.400 27.821 0.579 RESID 120 (E): H 9.509 9.509 8.616 0.893 RESID 121 (G): N 102.076 102.076 107.859 -5.783 RESID 121 (G): CA 45.480 45.480 45.582 -0.102 RESID 121 (G): H 8.374 8.374 8.496 -0.122 RESID 122 (V): N 123.797 123.797 121.164 2.633 RESID 122 (V): HA 4.190 4.190 4.355 -0.165 RESID 122 (V): CA 62.660 62.660 60.069 2.591 RESID 122 (V): CB 32.980 32.980 33.205 -0.225 RESID 122 (V): H 8.371 8.371 7.819 0.552 RESID 123 (E): N 126.257 126.257 125.981 0.276 RESID 123 (E): HA 5.670 5.670 5.345 0.325 RESID 123 (E): CA 54.010 54.010 56.117 -2.107 RESID 123 (E): CB 32.850 32.850 33.288 -0.438 RESID 123 (E): H 8.511 8.511 9.081 -0.570 RESID 124 (A): N 126.354 126.354 128.703 -2.349 RESID 124 (A): HA 5.150 5.150 4.941 0.209 RESID 124 (A): CA 50.860 50.860 50.381 0.479 RESID 124 (A): CB 24.060 24.060 21.791 2.269 RESID 124 (A): H 9.258 9.258 9.186 0.072 RESID 125 (K): N 115.989 115.989 123.958 -7.969 RESID 125 (K): HA 5.760 5.760 5.301 0.459 RESID 125 (K): CA 55.130 55.130 55.159 -0.029 RESID 125 (K): CB 38.130 38.130 35.960 2.170 RESID 125 (K): H 8.847 8.847 8.552 0.295 RESID 126 (R): N 120.557 120.557 125.280 -4.723 RESID 126 (R): HA 4.750 4.750 4.694 0.056 RESID 126 (R): CA 56.940 56.940 55.197 1.743 RESID 126 (R): CB 34.040 34.040 32.852 1.188 RESID 126 (R): H 9.241 9.241 9.262 -0.021 RESID 127 (I): N 122.970 122.970 127.519 -4.549 RESID 127 (I): HA 5.020 5.020 4.578 0.442 RESID 127 (I): CA 61.670 61.670 61.317 0.353 RESID 127 (I): CB 40.200 40.200 38.460 1.740 RESID 127 (I): H 8.785 8.785 8.184 0.601 RESID 128 (F): N 126.381 126.381 128.778 -2.397 RESID 128 (F): HA 5.260 5.260 4.888 0.372 RESID 128 (F): CA 56.050 56.050 56.596 -0.546 RESID 128 (F): CB 42.730 42.730 43.121 -0.391 RESID 128 (F): H 10.070 10.070 9.323 0.747 RESID 129 (K): N 118.294 118.294 124.397 -6.103 RESID 129 (K): HA 5.310 5.310 4.207 1.103 RESID 129 (K): CA 54.740 54.740 53.420 1.320 RESID 129 (K): CB 37.070 37.070 36.826 0.244 RESID 129 (K): H 8.866 8.866 7.485 1.381 RESID 130 (K): N 123.147 123.147 120.923 2.224 RESID 130 (K): HA 4.090 4.090 4.247 -0.157 RESID 130 (K): CA 57.790 57.790 54.605 3.185 RESID 130 (K): CB 33.020 33.020 34.120 -1.100 RESID 130 (K): H 9.057 9.057 8.132 0.925 N HA C CA CB H RESID 3 (D): -1.734 0.356 ----- -0.911 -0.738 -0.935 RESID 4 (S): 2.857 -0.451 ----- 1.284 0.207 -0.464 RESID 5 (T): -4.264 0.401 ----- 0.410 0.650 -0.742 RESID 6 (W): -0.014 -0.086 ----- 0.295 1.520 0.524 RESID 7 (K): 0.116 0.512 ----- -0.278 1.133 1.172 RESID 8 (V): 2.401 -0.791 ----- 0.523 -1.338 0.641 RESID 9 (D): -1.489 0.257 ----- -0.659 4.329 1.428 RESID 10 (R): -2.668 0.106 ----- 1.354 -2.257 0.132 RESID 11 (S): -1.225 0.280 ----- 0.848 0.032 0.666 RESID 12 (E): 0.780 0.140 ----- -0.853 0.520 0.936 RESID 13 (N): -0.053 0.348 ----- -0.600 1.721 0.454 RESID 14 (Y): 1.433 0.471 ----- -1.042 1.678 0.046 RESID 15 (D): 0.370 -0.267 ----- 1.613 0.803 -0.141 RESID 16 (K): -0.452 -0.075 ----- -0.905 -0.905 0.193 RESID 17 (F): 5.313 -0.420 ----- 2.301 1.885 -0.732 RESID 18 (M): -0.653 -1.000 ----- 1.297 2.005 0.034 RESID 19 (E): 0.726 -0.391 ----- 1.687 0.617 0.387 RESID 20 (K): 3.115 -0.065 ----- -1.421 -0.729 0.349 RESID 21 (M): 0.362 -0.383 ----- -0.586 -0.776 0.071 RESID 22 (G): 1.167 ----- ----- 0.739 ----- -0.057 RESID 23 (V): 0.279 -0.315 ----- 1.640 0.489 -0.632 RESID 24 (N): 3.423 -0.057 ----- -0.772 -0.355 0.802 RESID 25 (I): 0.344 -0.326 ----- 2.015 0.463 -0.066 RESID 26 (V): 0.649 0.039 ----- -0.495 0.709 -0.775 RESID 27 (K): 3.146 -0.063 ----- 0.633 0.675 -0.365 RESID 28 (R): -1.090 -0.307 ----- 2.249 0.873 0.881 RESID 29 (K): -0.594 0.071 ----- -0.271 0.193 -0.867 RESID 30 (L): 3.401 -0.240 ----- 1.528 -0.187 -0.128 RESID 31 (A): -0.818 0.043 ----- 0.920 1.116 0.785 RESID 32 (A): -2.372 0.747 ----- -0.181 -0.462 -0.526 RESID 33 (H): 3.348 0.595 ----- -2.517 -0.760 0.159 RESID 34 (D): -4.519 0.395 ----- -2.333 0.030 -1.038 RESID 35 (N): 3.402 -0.484 ----- 1.124 0.038 0.928 RESID 36 (L): -4.021 ----- ----- 2.798 -0.958 -0.383 RESID 37 (K): -1.852 0.843 ----- 0.680 2.111 1.062 RESID 38 (L): -7.259 0.763 ----- -0.638 2.301 0.022 RESID 39 (T): -3.001 0.529 ----- 0.668 0.290 0.934 RESID 40 (I): 3.181 0.066 ----- 2.802 0.919 -0.643 RESID 41 (T): -1.067 -0.034 ----- 0.181 -1.050 0.459 RESID 42 (Q): 3.530 ----- ----- -1.965 1.226 0.242 RESID 43 (E): 0.913 -0.143 ----- -0.329 1.070 0.257 RESID 44 (G): 6.121 ----- ----- 1.410 ----- 0.932 RESID 45 (N): 1.847 0.356 ----- -0.054 0.916 0.126 RESID 46 (K): 2.040 0.328 ----- 0.841 -1.252 0.803 RESID 47 (F): 8.496 -0.664 ----- 1.151 1.717 -0.274 RESID 48 (T): -5.596 0.371 ----- 0.183 1.820 -0.262 RESID 49 (V): 4.045 -0.120 ----- 1.602 1.917 0.601 RESID 50 (K): 0.597 0.345 ----- 0.746 -1.932 1.042 RESID 51 (E): 0.278 -0.075 ----- -0.990 -0.071 0.458 RESID 52 (S): -0.472 ----- ----- -0.987 0.143 0.804 RESID 53 (S): -2.207 ----- ----- -0.579 2.511 1.118 RESID 54 (A): -3.798 -0.258 ----- -0.329 -0.632 0.362 RESID 55 (F): -1.350 ----- ----- ----- ----- 0.753 RESID 57 (N): 0.932 0.784 ----- 0.424 -0.276 0.124 RESID 58 (I): -4.913 0.366 ----- -0.003 1.191 -0.063 RESID 59 (E): 0.478 0.252 ----- 5.087 -0.374 0.317 RESID 60 (V): 7.362 0.157 ----- 0.436 -0.073 0.270 RESID 61 (V): 4.398 0.394 ----- 0.345 -0.680 -0.052 RESID 62 (F): -1.170 -0.230 ----- 1.308 0.627 -0.689 RESID 63 (E): -3.265 0.616 ----- -0.463 -0.283 0.395 RESID 64 (L): -1.435 0.389 ----- 0.657 1.123 0.094 RESID 65 (G): -4.092 ----- ----- 1.495 ----- 0.751 RESID 66 (V): 2.021 0.020 ----- 1.863 -1.613 -0.169 RESID 67 (T): 8.378 -0.094 ----- -0.065 -0.158 0.259 RESID 68 (F): 3.118 0.384 ----- 0.667 -0.191 0.836 RESID 69 (N): -5.517 0.501 ----- -1.051 -0.603 0.050 RESID 70 (Y): -1.150 ----- ----- ----- ----- 0.512 RESID 73 (A): ----- -0.204 ----- -1.176 -1.060 ----- RESID 74 (D): -2.603 ----- ----- -2.434 -0.825 0.390 RESID 75 (G): 1.615 ----- ----- -0.394 ----- -0.278 RESID 76 (T): 5.341 ----- ----- 3.901 -2.253 -0.153 RESID 77 (E): 6.239 ----- ----- 0.896 -0.356 -0.139 RESID 78 (L): -2.470 0.265 ----- -1.018 -0.413 0.826 RESID 79 (R): ----- 0.477 ----- -0.318 0.947 ----- RESID 80 (G): 3.000 ----- ----- 1.934 ----- 0.997 RESID 81 (T): -5.643 -0.259 ----- -2.180 1.496 -1.309 RESID 82 (W): -6.254 0.120 ----- 0.461 1.187 0.989 RESID 83 (S): -1.185 0.814 ----- -0.062 0.006 0.182 RESID 84 (L): 0.083 0.466 ----- 0.729 0.011 0.410 RESID 85 (E): 2.136 0.144 ----- 0.107 1.326 0.412 RESID 86 (G): 0.536 ----- ----- 0.680 ----- 0.393 RESID 87 (N): -0.947 -0.232 ----- 0.311 -1.141 0.254 RESID 88 (K): -1.723 0.293 ----- 0.829 -0.419 0.433 RESID 89 (L): -0.081 0.824 ----- -0.263 1.034 -0.155 RESID 90 (I): 4.322 -0.516 ----- 2.449 -1.770 0.918 RESID 91 (G): 10.004 ----- ----- 0.490 ----- 0.762 RESID 92 (K): 6.264 -0.443 ----- -0.213 -2.416 -0.650 RESID 93 (F): -1.235 0.217 ----- -1.153 1.711 0.221 RESID 94 (K): 1.896 -0.355 ----- -0.087 -0.954 0.238 RESID 95 (R): -2.932 0.062 ----- -1.029 0.392 0.186 RESID 96 (T): -2.440 -0.051 ----- -1.521 -0.192 -0.342 RESID 97 (D): -0.312 -0.089 ----- -0.328 -2.233 0.244 RESID 98 (N): 0.550 -0.089 ----- -1.220 -0.874 0.439 RESID 99 (G): -1.367 ----- ----- 0.604 ----- -0.393 RESID 100 (N): -2.787 -0.486 ----- 1.180 -2.119 0.378 RESID 101 (E): -4.549 0.466 ----- -0.033 1.378 0.287 RESID 102 (L): 0.090 -0.206 ----- 1.275 -0.396 0.417 RESID 103 (N): 0.198 0.300 ----- -0.143 -0.358 -0.963 RESID 104 (T): 4.091 0.680 ----- -2.541 -0.070 0.168 RESID 105 (V): ----- 0.601 ----- -0.176 2.212 ----- RESID 106 (R): -2.549 ----- ----- 1.056 0.927 0.248 RESID 107 (E): -2.854 0.138 ----- 1.207 0.876 0.390 RESID 108 (I): 2.286 0.524 ----- -1.827 1.450 0.501 RESID 109 (I): 1.572 0.166 ----- 0.160 0.430 0.979 RESID 110 (G): 3.024 ----- ----- 1.550 ----- 0.587 RESID 111 (D): -1.389 -0.041 ----- -0.049 0.327 0.239 RESID 112 (E): 1.634 0.520 ----- 1.009 -0.599 -0.257 RESID 113 (L): 1.785 -0.476 ----- 0.105 -3.544 -0.533 RESID 114 (V): 0.906 -0.062 ----- 2.565 0.519 0.544 RESID 115 (Q): 0.812 0.805 ----- -0.725 -1.633 0.368 RESID 116 (T): 1.693 0.001 ----- -0.002 0.463 0.386 RESID 117 (Y): -0.725 -0.839 ----- 0.260 0.365 -0.327 RESID 118 (V): 0.746 0.447 ----- 0.987 -0.992 -0.366 RESID 119 (Y): -1.168 -0.394 ----- 1.850 2.530 -0.269 RESID 120 (E): -3.333 -0.313 ----- -1.332 0.579 0.893 RESID 121 (G): -5.783 ----- ----- -0.102 ----- -0.122 RESID 122 (V): 2.633 -0.165 ----- 2.591 -0.225 0.552 RESID 123 (E): 0.276 0.325 ----- -2.107 -0.438 -0.570 RESID 124 (A): -2.349 0.209 ----- 0.479 2.269 0.072 RESID 125 (K): -7.969 0.459 ----- -0.029 2.170 0.295 RESID 126 (R): -4.723 0.056 ----- 1.743 1.188 -0.021 RESID 127 (I): -4.549 0.442 ----- 0.353 1.740 0.601 RESID 128 (F): -2.397 0.372 ----- -0.546 -0.391 0.747 RESID 129 (K): -6.103 1.103 ----- 1.320 0.244 1.381 RESID 130 (K): 2.224 -0.157 ----- 3.185 -1.100 0.925 DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 123 Average Difference: 0.022 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 126 Average Difference: -0.080 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 124 Average Difference: -0.327 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 114 Average Difference: -0.212 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 123 Average Difference: -0.215 +/- 0.554 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 120.660 -7.593 RESID 2 (F): HA 4.440 4.440 4.568 -0.128 RESID 2 (F): CA 59.610 59.610 57.763 1.847 RESID 2 (F): CB 39.760 39.760 39.250 0.510 RESID 2 (F): H 8.270 8.270 8.120 0.150 RESID 3 (D): N 118.589 118.589 120.025 -1.436 RESID 3 (D): HA 4.890 4.890 4.314 0.576 RESID 3 (D): CA 55.030 55.030 55.600 -0.570 RESID 3 (D): CB 39.460 39.460 40.100 -0.640 RESID 3 (D): H 7.554 7.554 8.271 -0.717 RESID 4 (S): N 120.654 120.654 119.094 1.560 RESID 4 (S): HA 4.250 4.250 4.644 -0.394 RESID 4 (S): CA 59.530 59.530 58.376 1.154 RESID 4 (S): CB 65.300 65.300 65.675 -0.375 RESID 4 (S): H 8.250 8.250 7.797 0.453 RESID 5 (T): N 115.812 115.812 119.761 -3.949 RESID 5 (T): HA 5.160 5.160 4.555 0.605 RESID 5 (T): CA 63.480 63.480 64.017 -0.537 RESID 5 (T): CB 69.630 69.630 69.358 0.272 RESID 5 (T): H 8.041 8.041 8.488 -0.447 RESID 6 (W): N 128.256 128.256 128.365 -0.109 RESID 6 (W): HA 5.240 5.240 5.281 -0.041 RESID 6 (W): CA 55.770 55.770 55.295 0.475 RESID 6 (W): CB 32.800 32.800 31.379 1.421 RESID 6 (W): H 9.514 9.514 8.768 0.746 RESID 7 (K): N 122.895 122.895 124.871 -1.976 RESID 7 (K): HA 5.490 5.490 4.887 0.603 RESID 7 (K): CA 54.680 54.680 54.619 0.061 RESID 7 (K): CB 35.840 35.840 36.303 -0.463 RESID 7 (K): H 9.954 9.954 8.503 1.451 RESID 8 (V): N 128.078 128.078 128.042 0.036 RESID 8 (V): HA 3.280 3.280 4.100 -0.820 RESID 8 (V): CA 64.810 64.810 63.850 0.960 RESID 8 (V): CB 31.790 31.790 33.148 -1.358 RESID 8 (V): H 8.780 8.780 8.212 0.568 RESID 9 (D): N 127.565 127.565 128.218 -0.653 RESID 9 (D): HA 4.930 4.930 4.636 0.294 RESID 9 (D): CA 55.750 55.750 56.129 -0.379 RESID 9 (D): CB 46.830 46.830 42.563 4.267 RESID 9 (D): H 9.712 9.712 8.217 1.495 RESID 10 (R): N 112.578 112.578 116.637 -4.059 RESID 10 (R): HA 4.740 4.740 4.646 0.094 RESID 10 (R): CA 55.200 55.200 54.769 0.431 RESID 10 (R): CB 31.470 31.470 32.931 -1.462 RESID 10 (R): H 7.823 7.823 7.626 0.197 RESID 11 (S): N 113.123 113.123 114.675 -1.552 RESID 11 (S): HA 5.270 5.270 4.720 0.550 RESID 11 (S): CA 57.490 57.490 57.270 0.221 RESID 11 (S): CB 66.620 66.620 66.546 0.075 RESID 11 (S): H 8.602 8.602 8.215 0.387 RESID 12 (E): N 121.867 121.867 120.604 1.263 RESID 12 (E): HA 4.760 4.760 4.543 0.217 RESID 12 (E): CA 55.420 55.420 55.910 -0.490 RESID 12 (E): CB 33.060 33.060 32.770 0.290 RESID 12 (E): H 9.447 9.447 8.800 0.647 RESID 13 (N): N 121.822 121.822 121.568 0.254 RESID 13 (N): HA 4.720 4.720 4.343 0.377 RESID 13 (N): CA 54.200 54.200 54.781 -0.581 RESID 13 (N): CB 39.870 39.870 37.983 1.887 RESID 13 (N): H 9.350 9.350 9.115 0.235 RESID 14 (Y): N 120.082 120.082 118.445 1.637 RESID 14 (Y): HA 4.290 4.290 3.834 0.456 RESID 14 (Y): CA 60.700 60.700 61.857 -1.157 RESID 14 (Y): CB 39.620 39.620 38.044 1.576 RESID 14 (Y): H 8.357 8.357 8.368 -0.011 RESID 15 (D): N 118.245 118.245 118.272 -0.027 RESID 15 (D): HA 4.060 4.060 4.322 -0.262 RESID 15 (D): CA 58.620 58.620 58.088 0.532 RESID 15 (D): CB 41.140 41.140 40.048 1.092 RESID 15 (D): H 8.562 8.562 8.864 -0.302 RESID 16 (K): N 118.806 118.806 119.789 -0.983 RESID 16 (K): HA 4.050 4.050 4.138 -0.088 RESID 16 (K): CA 58.610 58.610 59.499 -0.889 RESID 16 (K): CB 31.550 31.550 32.455 -0.905 RESID 16 (K): H 7.801 7.801 7.479 0.322 RESID 17 (F): N 120.733 120.733 115.673 5.060 RESID 17 (F): HA 4.020 4.020 4.399 -0.379 RESID 17 (F): CA 61.620 61.620 59.781 1.839 RESID 17 (F): CB 40.250 40.250 38.360 1.890 RESID 17 (F): H 7.543 7.543 8.568 -1.025 RESID 18 (M): N 117.590 117.590 118.147 -0.557 RESID 18 (M): HA 3.210 3.210 4.225 -1.015 RESID 18 (M): CA 59.860 59.860 58.005 1.855 RESID 18 (M): CB 34.110 34.110 31.805 2.305 RESID 18 (M): H 8.063 8.063 8.009 0.054 RESID 19 (E): N 120.480 120.480 119.892 0.588 RESID 19 (E): HA 3.830 3.830 4.216 -0.386 RESID 19 (E): CA 60.040 60.040 58.298 1.742 RESID 19 (E): CB 29.790 29.790 29.222 0.568 RESID 19 (E): H 8.430 8.430 7.890 0.540 RESID 20 (K): N 122.631 122.631 119.838 2.793 RESID 20 (K): HA 4.070 4.070 4.116 -0.046 RESID 20 (K): CA 57.400 57.400 58.696 -1.296 RESID 20 (K): CB 31.940 31.940 32.503 -0.563 RESID 20 (K): H 8.080 8.080 7.703 0.377 RESID 21 (M): N 114.794 114.794 115.228 -0.434 RESID 21 (M): HA 3.810 3.810 4.053 -0.243 RESID 21 (M): CA 56.310 56.310 57.327 -1.017 RESID 21 (M): CB 32.729 32.729 33.267 -0.538 RESID 21 (M): H 7.554 7.554 7.493 0.061 RESID 22 (G): N 107.423 107.423 107.082 0.341 RESID 22 (G): CA 45.310 45.310 44.761 0.549 RESID 22 (G): H 7.718 7.718 7.673 0.045 RESID 23 (V): N 121.380 121.380 115.193 6.187 RESID 23 (V): HA 3.770 3.770 4.480 -0.710 RESID 23 (V): CA 62.650 62.650 59.704 2.946 RESID 23 (V): CB 32.060 32.060 33.343 -1.283 RESID 23 (V): H 7.491 7.491 7.895 -0.404 RESID 24 (N): N 127.861 127.861 119.005 8.856 RESID 24 (N): HA 4.430 4.430 4.790 -0.360 RESID 24 (N): CA 54.090 54.090 53.380 0.710 RESID 24 (N): CB 39.330 39.330 39.967 -0.637 RESID 24 (N): H 8.780 8.780 8.201 0.579 RESID 25 (I): N 121.002 121.002 121.375 -0.373 RESID 25 (I): HA 3.660 3.660 4.117 -0.457 RESID 25 (I): CA 65.350 65.350 62.192 3.158 RESID 25 (I): CB 38.910 38.910 38.321 0.589 RESID 25 (I): H 8.494 8.494 8.628 -0.134 RESID 26 (V): N 121.014 121.014 119.757 1.257 RESID 26 (V): HA 3.680 3.680 3.544 0.136 RESID 26 (V): CA 66.080 66.080 67.301 -1.221 RESID 26 (V): CB 31.930 31.930 30.936 0.994 RESID 26 (V): H 7.569 7.569 8.378 -0.809 RESID 27 (K): N 118.674 118.674 117.267 1.407 RESID 27 (K): HA 4.140 4.140 4.118 0.022 RESID 27 (K): CA 58.240 58.240 58.776 -0.536 RESID 27 (K): CB 32.610 32.610 32.397 0.213 RESID 27 (K): H 7.729 7.729 8.093 -0.364 RESID 28 (R): N 119.667 119.667 120.170 -0.503 RESID 28 (R): HA 3.740 3.740 4.009 -0.269 RESID 28 (R): CA 60.040 60.040 58.617 1.423 RESID 28 (R): CB 30.760 30.760 29.777 0.983 RESID 28 (R): H 8.418 8.418 7.558 0.860 RESID 29 (K): N 118.502 118.502 118.812 -0.310 RESID 29 (K): HA 4.040 4.040 3.953 0.087 RESID 29 (K): CA 59.460 59.460 59.816 -0.356 RESID 29 (K): CB 32.440 32.440 32.291 0.149 RESID 29 (K): H 7.611 7.611 8.401 -0.790 RESID 30 (L): N 119.200 119.200 115.829 3.371 RESID 30 (L): HA 4.170 4.170 4.443 -0.273 RESID 30 (L): CA 57.560 57.560 55.394 2.166 RESID 30 (L): CB 42.320 42.320 42.334 -0.014 RESID 30 (L): H 7.292 7.292 7.342 -0.050 RESID 31 (A): N 120.380 120.380 120.912 -0.532 RESID 31 (A): HA 4.080 4.080 4.194 -0.114 RESID 31 (A): CA 54.370 54.370 53.029 1.341 RESID 31 (A): CB 19.300 19.300 18.465 0.835 RESID 31 (A): H 8.257 8.257 8.068 0.189 RESID 32 (A): N 117.152 117.152 120.503 -3.351 RESID 32 (A): HA 4.130 4.130 3.550 0.580 RESID 32 (A): CA 54.060 54.060 54.313 -0.253 RESID 32 (A): CB 18.710 18.710 18.938 -0.228 RESID 32 (A): H 7.320 7.320 8.017 -0.697 RESID 33 (H): N 115.869 115.869 108.089 7.780 RESID 33 (H): HA 5.000 5.000 4.353 0.647 RESID 33 (H): CA 54.200 54.200 56.299 -2.099 RESID 33 (H): CB 28.310 28.310 28.862 -0.552 RESID 33 (H): H 7.675 7.675 7.773 -0.098 RESID 34 (D): N 117.892 117.892 122.476 -4.584 RESID 34 (D): HA 4.200 4.200 4.374 -0.174 RESID 34 (D): CA 54.450 54.450 57.027 -2.577 RESID 34 (D): CB 40.740 40.740 40.769 -0.029 RESID 34 (D): H 7.430 7.430 7.870 -0.440 RESID 35 (N): N 118.996 118.996 118.096 0.900 RESID 35 (N): HA 4.310 4.310 4.795 -0.485 RESID 35 (N): CA 53.650 53.650 52.434 1.216 RESID 35 (N): CB 37.760 37.760 38.034 -0.274 RESID 35 (N): H 9.086 9.086 8.073 1.013 RESID 36 (L): N 118.708 118.708 122.380 -3.672 RESID 36 (L): CA 57.330 57.330 54.390 2.940 RESID 36 (L): CB 42.810 42.810 45.503 -2.693 RESID 36 (L): H 6.914 6.914 7.499 -0.585 RESID 37 (K): N 126.148 126.148 127.439 -1.291 RESID 37 (K): HA 5.650 5.650 4.809 0.841 RESID 37 (K): CA 55.170 55.170 54.583 0.587 RESID 37 (K): CB 36.200 36.200 34.123 2.077 RESID 37 (K): H 9.246 9.246 8.222 1.024 RESID 38 (L): N 122.300 122.300 129.452 -7.152 RESID 38 (L): HA 5.550 5.550 4.747 0.803 RESID 38 (L): CA 52.870 52.870 53.648 -0.778 RESID 38 (L): CB 46.720 46.720 44.831 1.889 RESID 38 (L): H 9.324 9.324 9.233 0.091 RESID 39 (T): N 120.586 120.586 122.228 -1.642 RESID 39 (T): HA 5.280 5.280 4.868 0.412 RESID 39 (T): CA 62.950 62.950 61.360 1.590 RESID 39 (T): CB 70.590 70.590 70.849 -0.259 RESID 39 (T): H 9.191 9.191 8.217 0.974 RESID 40 (I): N 128.371 128.371 123.261 5.110 RESID 40 (I): HA 4.860 4.860 4.446 0.414 RESID 40 (I): CA 61.570 61.570 60.036 1.534 RESID 40 (I): CB 40.060 40.060 41.016 -0.956 RESID 40 (I): H 8.531 8.531 8.617 -0.086 RESID 41 (T): N 120.285 120.285 119.541 0.744 RESID 41 (T): HA 4.510 4.510 5.143 -0.633 RESID 41 (T): CA 60.930 60.930 60.440 0.490 RESID 41 (T): CB 71.450 71.450 71.415 0.035 RESID 41 (T): H 8.624 8.624 8.170 0.454 RESID 42 (Q): N 126.369 126.369 121.673 4.696 RESID 42 (Q): CA 54.400 54.400 55.607 -1.207 RESID 42 (Q): CB 30.560 30.560 30.640 -0.080 RESID 42 (Q): H 9.050 9.050 8.608 0.442 RESID 43 (E): N 128.036 128.036 126.133 1.903 RESID 43 (E): HA 4.400 4.400 4.523 -0.123 RESID 43 (E): CA 55.020 55.020 56.251 -1.231 RESID 43 (E): CB 31.630 31.630 31.538 0.092 RESID 43 (E): H 8.807 8.807 8.607 0.200 RESID 44 (G): N 117.000 117.000 114.124 2.876 RESID 44 (G): CA 47.460 47.460 46.718 0.743 RESID 44 (G): H 9.060 9.060 8.353 0.707 RESID 45 (N): N 124.910 124.910 120.538 4.372 RESID 45 (N): HA 4.830 4.830 4.516 0.314 RESID 45 (N): CA 53.040 53.040 53.055 -0.015 RESID 45 (N): CB 39.050 39.050 38.085 0.965 RESID 45 (N): H 8.769 8.769 8.526 0.243 RESID 46 (K): N 120.293 120.293 119.264 1.029 RESID 46 (K): HA 4.890 4.890 4.797 0.093 RESID 46 (K): CA 55.760 55.760 55.150 0.610 RESID 46 (K): CB 34.610 34.610 35.713 -1.103 RESID 46 (K): H 7.873 7.873 7.710 0.163 RESID 47 (F): N 127.531 127.531 118.371 9.160 RESID 47 (F): HA 4.700 4.700 5.168 -0.468 RESID 47 (F): CA 56.450 56.450 55.252 1.198 RESID 47 (F): CB 43.050 43.050 42.726 0.324 RESID 47 (F): H 9.130 9.130 9.119 0.011 RESID 48 (T): N 115.162 115.162 117.370 -2.208 RESID 48 (T): HA 4.770 4.770 4.508 0.262 RESID 48 (T): CA 62.090 62.090 61.777 0.313 RESID 48 (T): CB 70.280 70.280 69.819 0.461 RESID 48 (T): H 8.318 8.318 8.469 -0.151 RESID 49 (V): N 127.272 127.272 126.247 1.025 RESID 49 (V): HA 4.840 4.840 4.315 0.525 RESID 49 (V): CA 61.110 61.110 61.232 -0.122 RESID 49 (V): CB 34.330 34.330 32.614 1.716 RESID 49 (V): H 9.580 9.580 7.536 2.044 RESID 50 (K): N 127.439 127.439 129.046 -1.607 RESID 50 (K): HA 4.993 4.993 4.560 0.433 RESID 50 (K): CA 55.500 55.500 55.322 0.178 RESID 50 (K): CB 33.320 33.320 34.225 -0.905 RESID 50 (K): H 9.175 9.175 8.774 0.401 RESID 51 (E): N 128.140 128.140 126.117 2.023 RESID 51 (E): HA 5.090 5.090 5.301 -0.210 RESID 51 (E): CA 55.160 55.160 55.387 -0.227 RESID 51 (E): CB 31.450 31.450 32.910 -1.460 RESID 51 (E): H 9.173 9.173 8.977 0.196 RESID 52 (S): N 120.997 120.997 120.316 0.681 RESID 52 (S): CA 56.630 56.630 57.934 -1.304 RESID 52 (S): CB 65.290 65.290 66.096 -0.806 RESID 52 (S): H 9.015 9.015 8.125 0.890 RESID 53 (S): N 117.567 117.567 118.861 -1.294 RESID 53 (S): CA 56.780 56.780 57.143 -0.363 RESID 53 (S): CB 68.320 68.320 66.207 2.113 RESID 53 (S): H 9.013 9.013 7.961 1.052 RESID 54 (A): N 119.830 119.830 124.938 -5.108 RESID 54 (A): HA 4.030 4.030 3.875 0.155 RESID 54 (A): CA 54.030 54.030 54.612 -0.582 RESID 54 (A): CB 18.380 18.380 18.777 -0.397 RESID 54 (A): H 9.009 9.009 8.588 0.421 RESID 55 (F): N 112.640 112.640 115.257 -2.617 RESID 55 (F): H 8.050 8.050 8.076 -0.026 RESID 57 (N): N 119.170 119.170 118.353 0.817 RESID 57 (N): HA 5.840 5.840 5.046 0.794 RESID 57 (N): CA 53.190 53.190 52.679 0.510 RESID 57 (N): CB 40.990 40.990 41.022 -0.032 RESID 57 (N): H 8.487 8.487 8.453 0.034 RESID 58 (I): N 117.653 117.653 121.566 -3.913 RESID 58 (I): HA 4.860 4.860 4.517 0.343 RESID 58 (I): CA 60.150 60.150 60.420 -0.271 RESID 58 (I): CB 43.590 43.590 42.812 0.778 RESID 58 (I): H 8.803 8.803 8.397 0.406 RESID 59 (E): N 123.376 123.376 121.543 1.833 RESID 59 (E): HA 5.260 5.260 4.533 0.727 RESID 59 (E): CA 60.170 60.170 55.671 4.499 RESID 59 (E): CB 32.900 32.900 32.417 0.483 RESID 59 (E): H 8.519 8.519 8.178 0.341 RESID 60 (V): N 127.157 127.157 113.983 13.174 RESID 60 (V): HA 4.460 4.460 4.010 0.450 RESID 60 (V): CA 61.730 61.730 60.926 0.804 RESID 60 (V): CB 35.030 35.030 33.656 1.374 RESID 60 (V): H 9.227 9.227 8.272 0.955 RESID 61 (V): N 125.109 125.109 124.860 0.249 RESID 61 (V): HA 5.160 5.160 3.789 1.371 RESID 61 (V): CA 60.350 60.350 62.959 -2.609 RESID 61 (V): CB 34.600 34.600 32.402 2.198 RESID 61 (V): H 8.179 8.179 7.838 0.341 RESID 62 (F): N 121.713 121.713 124.642 -2.929 RESID 62 (F): HA 4.840 4.840 4.840 -0.000 RESID 62 (F): CA 55.320 55.320 56.337 -1.017 RESID 62 (F): CB 41.060 41.060 43.059 -2.000 RESID 62 (F): H 8.432 8.432 8.927 -0.495 RESID 63 (E): N 119.775 119.775 120.304 -0.529 RESID 63 (E): HA 5.330 5.330 4.812 0.518 RESID 63 (E): CA 53.700 53.700 54.735 -1.035 RESID 63 (E): CB 32.720 32.720 34.400 -1.680 RESID 63 (E): H 9.386 9.386 8.970 0.416 RESID 64 (L): N 124.568 124.568 124.070 0.498 RESID 64 (L): HA 4.530 4.530 4.274 0.256 RESID 64 (L): CA 56.770 56.770 55.928 0.842 RESID 64 (L): CB 41.390 41.390 40.949 0.441 RESID 64 (L): H 8.834 8.834 8.470 0.364 RESID 65 (G): N 108.336 108.336 113.045 -4.709 RESID 65 (G): CA 46.210 46.210 44.813 1.397 RESID 65 (G): H 9.299 9.299 8.659 0.640 RESID 66 (V): N 121.972 121.972 119.369 2.603 RESID 66 (V): HA 4.380 4.380 4.374 0.006 RESID 66 (V): CA 62.660 62.660 60.134 2.526 RESID 66 (V): CB 32.900 32.900 34.761 -1.861 RESID 66 (V): H 7.905 7.905 7.566 0.339 RESID 67 (T): N 129.168 129.168 119.840 9.328 RESID 67 (T): HA 4.390 4.390 4.484 -0.094 RESID 67 (T): CA 64.580 64.580 64.018 0.562 RESID 67 (T): CB 69.140 69.140 69.494 -0.354 RESID 67 (T): H 8.784 8.784 8.486 0.298 RESID 68 (F): N 126.387 126.387 121.060 5.327 RESID 68 (F): HA 5.120 5.120 4.568 0.552 RESID 68 (F): CA 56.240 56.240 57.114 -0.874 RESID 68 (F): CB 41.980 41.980 41.703 0.277 RESID 68 (F): H 9.687 9.687 8.415 1.272 RESID 69 (N): N 116.298 116.298 118.852 -2.554 RESID 69 (N): HA 5.340 5.340 5.204 0.136 RESID 69 (N): CA 51.630 51.630 53.309 -1.679 RESID 69 (N): CB 40.640 40.640 41.965 -1.325 RESID 69 (N): H 8.370 8.370 8.590 -0.220 RESID 70 (Y): N 120.913 120.913 119.961 0.952 RESID 70 (Y): H 8.655 8.655 8.389 0.266 RESID 73 (A): HA 3.760 3.760 4.117 -0.357 RESID 73 (A): CA 53.600 53.600 54.844 -1.244 RESID 73 (A): CB 17.960 17.960 18.776 -0.816 RESID 74 (D): N 113.641 113.641 118.991 -5.350 RESID 74 (D): CA 52.960 52.960 54.928 -1.968 RESID 74 (D): CB 39.210 39.210 38.787 0.423 RESID 74 (D): H 8.575 8.575 8.412 0.163 RESID 75 (G): N 107.874 107.874 107.335 0.539 RESID 75 (G): CA 44.800 44.800 45.253 -0.453 RESID 75 (G): H 7.745 7.745 8.513 -0.768 RESID 76 (T): N 119.192 119.192 114.977 4.215 RESID 76 (T): CA 64.980 64.980 63.680 1.300 RESID 76 (T): CB 68.240 68.240 69.162 -0.922 RESID 76 (T): H 7.724 7.724 8.036 -0.312 RESID 77 (E): N 128.678 128.678 121.161 7.517 RESID 77 (E): CA 56.450 56.450 56.302 0.148 RESID 77 (E): CB 31.500 31.500 30.205 1.295 RESID 77 (E): H 8.468 8.468 8.608 -0.140 RESID 78 (L): N 124.431 124.431 125.160 -0.729 RESID 78 (L): HA 5.130 5.130 5.160 -0.030 RESID 78 (L): CA 53.230 53.230 54.246 -1.016 RESID 78 (L): CB 45.400 45.400 45.527 -0.127 RESID 78 (L): H 8.875 8.875 7.843 1.032 RESID 79 (R): HA 5.390 5.390 5.183 0.207 RESID 79 (R): CA 54.560 54.560 54.777 -0.217 RESID 79 (R): CB 33.860 33.860 33.248 0.612 RESID 80 (G): N 115.450 115.450 110.423 5.027 RESID 80 (G): CA 46.730 46.730 45.477 1.253 RESID 80 (G): H 9.026 9.026 8.356 0.670 RESID 81 (T): N 106.379 106.379 111.715 -5.336 RESID 81 (T): HA 4.680 4.680 4.850 -0.170 RESID 81 (T): CA 59.010 59.010 60.845 -1.835 RESID 81 (T): CB 73.140 73.140 71.077 2.063 RESID 81 (T): H 6.937 6.937 8.129 -1.192 RESID 82 (W): N 120.025 120.025 120.675 -0.650 RESID 82 (W): HA 5.350 5.350 5.090 0.260 RESID 82 (W): CA 56.400 56.400 56.772 -0.372 RESID 82 (W): CB 33.630 33.630 33.599 0.031 RESID 82 (W): H 9.126 9.126 8.072 1.054 RESID 83 (S): N 115.180 115.180 116.849 -1.669 RESID 83 (S): HA 5.490 5.490 4.786 0.704 RESID 83 (S): CA 57.080 57.080 57.638 -0.558 RESID 83 (S): CB 65.680 65.680 66.251 -0.571 RESID 83 (S): H 9.045 9.045 8.932 0.113 RESID 84 (L): N 125.420 125.420 123.660 1.760 RESID 84 (L): HA 5.200 5.200 4.455 0.745 RESID 84 (L): CA 54.600 54.600 54.606 -0.006 RESID 84 (L): CB 45.130 45.130 44.949 0.181 RESID 84 (L): H 8.889 8.889 8.489 0.400 RESID 85 (E): N 127.397 127.397 124.394 3.003 RESID 85 (E): HA 4.610 4.610 4.567 0.043 RESID 85 (E): CA 55.310 55.310 55.315 -0.004 RESID 85 (E): CB 31.470 31.470 30.750 0.720 RESID 85 (E): H 8.964 8.964 8.966 -0.002 RESID 86 (G): N 117.395 117.395 115.502 1.893 RESID 86 (G): CA 47.580 47.580 47.124 0.456 RESID 86 (G): H 9.039 9.039 8.748 0.291 RESID 87 (N): N 122.457 122.457 123.536 -1.079 RESID 87 (N): HA 4.820 4.820 4.857 -0.037 RESID 87 (N): CA 53.170 53.170 52.568 0.602 RESID 87 (N): CB 38.800 38.800 39.261 -0.461 RESID 87 (N): H 8.765 8.765 8.536 0.229 RESID 88 (K): N 117.971 117.971 118.897 -0.926 RESID 88 (K): HA 4.960 4.960 4.930 0.030 RESID 88 (K): CA 56.000 56.000 54.593 1.407 RESID 88 (K): CB 35.580 35.580 35.185 0.395 RESID 88 (K): H 7.986 7.986 7.640 0.346 RESID 89 (L): N 122.876 122.876 122.873 0.003 RESID 89 (L): HA 5.010 5.010 4.979 0.031 RESID 89 (L): CA 53.450 53.450 52.398 1.052 RESID 89 (L): CB 43.856 43.856 42.776 1.080 RESID 89 (L): H 8.622 8.622 9.073 -0.451 RESID 90 (I): N 124.780 124.780 119.947 4.833 RESID 90 (I): HA 4.600 4.600 4.862 -0.262 RESID 90 (I): CA 60.250 60.250 59.779 0.471 RESID 90 (I): CB 38.760 38.760 41.104 -2.344 RESID 90 (I): H 9.589 9.589 9.006 0.583 RESID 91 (G): N 121.700 121.700 111.868 9.832 RESID 91 (G): CA 44.680 44.680 43.675 1.005 RESID 91 (G): H 9.620 9.620 9.013 0.607 RESID 92 (K): N 127.600 127.600 117.258 10.342 RESID 92 (K): HA 4.710 4.710 5.034 -0.324 RESID 92 (K): CA 55.450 55.450 54.584 0.866 RESID 92 (K): CB 33.530 33.530 36.130 -2.600 RESID 92 (K): H 7.730 7.730 8.479 -0.749 RESID 93 (F): N 122.003 122.003 119.798 2.205 RESID 93 (F): HA 5.200 5.200 5.021 0.179 RESID 93 (F): CA 55.960 55.960 56.631 -0.671 RESID 93 (F): CB 44.350 44.350 44.024 0.326 RESID 93 (F): H 8.443 8.443 9.003 -0.560 RESID 94 (K): N 119.319 119.319 118.691 0.628 RESID 94 (K): HA 5.050 5.050 5.434 -0.384 RESID 94 (K): CA 55.150 55.150 54.996 0.154 RESID 94 (K): CB 36.180 36.180 35.816 0.364 RESID 94 (K): H 8.803 8.803 8.628 0.175 RESID 95 (R): N 122.142 122.142 126.128 -3.986 RESID 95 (R): HA 4.760 4.760 4.865 -0.105 RESID 95 (R): CA 56.030 56.030 56.212 -0.181 RESID 95 (R): CB 31.720 31.720 31.311 0.409 RESID 95 (R): H 8.738 8.738 8.574 0.164 RESID 96 (T): N 117.210 117.210 116.574 0.636 RESID 96 (T): HA 4.060 4.060 4.119 -0.059 RESID 96 (T): CA 64.140 64.140 65.124 -0.984 RESID 96 (T): CB 68.570 68.570 68.861 -0.291 RESID 96 (T): H 8.520 8.520 8.789 -0.269 RESID 97 (D): N 120.647 120.647 120.361 0.286 RESID 97 (D): HA 4.330 4.330 4.434 -0.104 RESID 97 (D): CA 56.200 56.200 56.267 -0.068 RESID 97 (D): CB 38.860 38.860 41.086 -2.226 RESID 97 (D): H 8.932 8.932 8.475 0.457 RESID 98 (N): N 116.362 116.362 115.243 1.119 RESID 98 (N): HA 4.750 4.750 4.724 0.026 RESID 98 (N): CA 51.640 51.640 53.470 -1.830 RESID 98 (N): CB 39.340 39.340 39.135 0.205 RESID 98 (N): H 8.614 8.614 7.549 1.065 RESID 99 (G): N 107.794 107.794 108.960 -1.166 RESID 99 (G): CA 46.300 46.300 46.165 0.135 RESID 99 (G): H 7.811 7.811 8.287 -0.476 RESID 100 (N): N 118.972 118.972 119.416 -0.444 RESID 100 (N): HA 4.690 4.690 4.507 0.183 RESID 100 (N): CA 53.210 53.210 53.945 -0.735 RESID 100 (N): CB 38.970 38.970 39.980 -1.010 RESID 100 (N): H 8.416 8.416 8.024 0.392 RESID 101 (E): N 119.642 119.642 121.354 -1.712 RESID 101 (E): HA 4.790 4.790 4.374 0.416 RESID 101 (E): CA 57.020 57.020 57.298 -0.278 RESID 101 (E): CB 31.970 31.970 30.852 1.118 RESID 101 (E): H 8.730 8.730 8.362 0.368 RESID 102 (L): N 125.033 125.033 126.924 -1.891 RESID 102 (L): HA 5.200 5.200 5.404 -0.204 RESID 102 (L): CA 55.260 55.260 54.313 0.947 RESID 102 (L): CB 45.870 45.870 46.148 -0.278 RESID 102 (L): H 8.908 8.908 8.154 0.754 RESID 103 (N): N 123.919 123.919 126.511 -2.592 RESID 103 (N): HA 5.670 5.670 5.323 0.347 RESID 103 (N): CA 52.150 52.150 52.465 -0.315 RESID 103 (N): CB 41.970 41.970 41.633 0.337 RESID 103 (N): H 8.452 8.452 9.672 -1.220 RESID 104 (T): N 117.100 117.100 113.643 3.457 RESID 104 (T): HA 5.530 5.530 4.763 0.767 RESID 104 (T): CA 58.550 58.550 61.184 -2.634 RESID 104 (T): CB 70.450 70.450 70.104 0.346 RESID 104 (T): H 9.050 9.050 8.943 0.107 RESID 105 (V): HA 5.290 5.290 4.235 1.055 RESID 105 (V): CA 61.070 61.070 61.540 -0.470 RESID 105 (V): CB 36.290 36.290 33.136 3.154 RESID 106 (R): N 124.249 124.249 127.660 -3.411 RESID 106 (R): CA 54.890 54.890 54.278 0.612 RESID 106 (R): CB 33.890 33.890 32.103 1.787 RESID 106 (R): H 9.466 9.466 9.271 0.195 RESID 107 (E): N 120.784 120.784 124.604 -3.820 RESID 107 (E): HA 4.960 4.960 4.677 0.283 RESID 107 (E): CA 54.810 54.810 54.679 0.131 RESID 107 (E): CB 33.800 33.800 32.000 1.800 RESID 107 (E): H 8.605 8.605 8.809 -0.204 RESID 108 (I): N 124.182 124.182 124.505 -0.323 RESID 108 (I): HA 4.780 4.780 4.289 0.491 RESID 108 (I): CA 59.050 59.050 60.690 -1.640 RESID 108 (I): CB 36.670 36.670 36.576 0.094 RESID 108 (I): H 8.732 8.732 8.094 0.638 RESID 109 (I): N 129.631 129.631 131.474 -1.843 RESID 109 (I): HA 4.250 4.250 4.099 0.151 RESID 109 (I): CA 61.100 61.100 58.517 2.583 RESID 109 (I): CB 39.290 39.290 36.164 3.126 RESID 109 (I): H 8.903 8.903 8.186 0.717 RESID 110 (G): N 119.473 119.473 114.711 4.762 RESID 110 (G): CA 47.690 47.690 45.909 1.781 RESID 110 (G): H 9.123 9.123 7.850 1.273 RESID 111 (D): N 123.998 123.998 125.211 -1.213 RESID 111 (D): HA 4.750 4.750 4.664 0.086 RESID 111 (D): CA 54.100 54.100 54.991 -0.891 RESID 111 (D): CB 41.490 41.490 41.164 0.326 RESID 111 (D): H 8.699 8.699 8.673 0.026 RESID 112 (E): N 118.194 118.194 116.539 1.655 RESID 112 (E): HA 5.150 5.150 4.716 0.434 RESID 112 (E): CA 55.560 55.560 54.166 1.394 RESID 112 (E): CB 33.200 33.200 31.991 1.208 RESID 112 (E): H 7.924 7.924 7.489 0.435 RESID 113 (L): N 123.501 123.501 121.701 1.800 RESID 113 (L): HA 4.400 4.400 5.097 -0.697 RESID 113 (L): CA 54.140 54.140 53.465 0.675 RESID 113 (L): CB 42.180 42.180 45.429 -3.249 RESID 113 (L): H 7.851 7.851 8.348 -0.497 RESID 114 (V): N 127.898 127.898 126.995 0.903 RESID 114 (V): HA 4.520 4.520 4.659 -0.139 RESID 114 (V): CA 62.290 62.290 60.316 1.974 RESID 114 (V): CB 33.430 33.430 33.421 0.009 RESID 114 (V): H 9.357 9.357 9.016 0.341 RESID 115 (Q): N 130.218 130.218 130.197 0.021 RESID 115 (Q): HA 5.710 5.710 5.448 0.262 RESID 115 (Q): CA 53.930 53.930 54.137 -0.207 RESID 115 (Q): CB 30.060 30.060 32.231 -2.171 RESID 115 (Q): H 9.552 9.552 9.332 0.220 RESID 116 (T): N 121.078 121.078 118.710 2.368 RESID 116 (T): HA 5.080 5.080 5.149 -0.069 RESID 116 (T): CA 61.800 61.800 61.438 0.362 RESID 116 (T): CB 70.470 70.470 70.007 0.463 RESID 116 (T): H 8.832 8.832 8.802 0.030 RESID 117 (Y): N 125.712 125.712 126.339 -0.627 RESID 117 (Y): HA 4.950 4.950 5.686 -0.736 RESID 117 (Y): CA 56.430 56.430 55.869 0.561 RESID 117 (Y): CB 42.110 42.110 41.511 0.599 RESID 117 (Y): H 9.440 9.440 9.769 -0.329 RESID 118 (V): N 120.314 120.314 119.947 0.367 RESID 118 (V): HA 5.350 5.350 5.014 0.336 RESID 118 (V): CA 62.170 62.170 61.033 1.137 RESID 118 (V): CB 34.810 34.810 35.408 -0.598 RESID 118 (V): H 9.026 9.026 9.555 -0.529 RESID 119 (Y): N 127.564 127.564 128.320 -0.756 RESID 119 (Y): HA 4.940 4.940 5.318 -0.378 RESID 119 (Y): CA 58.170 58.170 56.694 1.476 RESID 119 (Y): CB 43.490 43.490 40.945 2.545 RESID 119 (Y): H 9.041 9.041 9.264 -0.223 RESID 120 (E): N 125.533 125.533 128.480 -2.947 RESID 120 (E): HA 3.430 3.430 3.703 -0.273 RESID 120 (E): CA 56.140 56.140 57.373 -1.233 RESID 120 (E): CB 28.400 28.400 26.919 1.481 RESID 120 (E): H 9.509 9.509 8.376 1.133 RESID 121 (G): N 102.076 102.076 107.591 -5.515 RESID 121 (G): CA 45.480 45.480 45.334 0.146 RESID 121 (G): H 8.374 8.374 8.456 -0.082 RESID 122 (V): N 123.797 123.797 120.612 3.185 RESID 122 (V): HA 4.190 4.190 4.256 -0.066 RESID 122 (V): CA 62.660 62.660 60.989 1.671 RESID 122 (V): CB 32.980 32.980 33.209 -0.229 RESID 122 (V): H 8.371 8.371 7.687 0.684 RESID 123 (E): N 126.257 126.257 126.897 -0.640 RESID 123 (E): HA 5.670 5.670 5.426 0.244 RESID 123 (E): CA 54.010 54.010 56.033 -2.023 RESID 123 (E): CB 32.850 32.850 33.114 -0.264 RESID 123 (E): H 8.511 8.511 8.960 -0.449 RESID 124 (A): N 126.354 126.354 128.856 -2.502 RESID 124 (A): HA 5.150 5.150 4.844 0.306 RESID 124 (A): CA 50.860 50.860 50.477 0.383 RESID 124 (A): CB 24.060 24.060 22.141 1.919 RESID 124 (A): H 9.258 9.258 9.214 0.044 RESID 125 (K): N 115.989 115.989 121.904 -5.915 RESID 125 (K): HA 5.760 5.760 5.561 0.199 RESID 125 (K): CA 55.130 55.130 54.605 0.525 RESID 125 (K): CB 38.130 38.130 36.564 1.566 RESID 125 (K): H 8.847 8.847 8.816 0.031 RESID 126 (R): N 120.557 120.557 120.647 -0.090 RESID 126 (R): HA 4.750 4.750 4.652 0.098 RESID 126 (R): CA 56.940 56.940 56.102 0.838 RESID 126 (R): CB 34.040 34.040 33.782 0.258 RESID 126 (R): H 9.241 9.241 9.048 0.193 RESID 127 (I): N 122.970 122.970 126.289 -3.319 RESID 127 (I): HA 5.020 5.020 5.072 -0.052 RESID 127 (I): CA 61.670 61.670 58.901 2.769 RESID 127 (I): CB 40.200 40.200 38.078 2.122 RESID 127 (I): H 8.785 8.785 8.220 0.565 RESID 128 (F): N 126.381 126.381 127.554 -1.173 RESID 128 (F): HA 5.260 5.260 4.810 0.450 RESID 128 (F): CA 56.050 56.050 56.322 -0.272 RESID 128 (F): CB 42.730 42.730 43.004 -0.274 RESID 128 (F): H 10.070 10.070 8.853 1.217 RESID 129 (K): N 118.294 118.294 121.809 -3.515 RESID 129 (K): HA 5.310 5.310 4.114 1.196 RESID 129 (K): CA 54.740 54.740 53.533 1.207 RESID 129 (K): CB 37.070 37.070 37.183 -0.113 RESID 129 (K): H 8.866 8.866 7.199 1.667 RESID 130 (K): N 123.147 123.147 119.208 3.939 RESID 130 (K): HA 4.090 4.090 4.296 -0.206 RESID 130 (K): CA 57.790 57.790 54.633 3.157 RESID 130 (K): CB 33.020 33.020 34.224 -1.204 RESID 130 (K): H 9.057 9.057 8.172 0.885 N HA C CA CB H RESID 3 (D): -1.436 0.576 ----- -0.570 -0.640 -0.717 RESID 4 (S): 1.560 -0.394 ----- 1.154 -0.375 0.453 RESID 5 (T): -3.949 0.605 ----- -0.537 0.272 -0.447 RESID 6 (W): -0.109 -0.041 ----- 0.475 1.421 0.746 RESID 7 (K): -1.976 0.603 ----- 0.061 -0.463 1.451 RESID 8 (V): 0.036 -0.820 ----- 0.960 -1.358 0.568 RESID 9 (D): -0.653 0.294 ----- -0.379 4.267 1.495 RESID 10 (R): -4.059 0.094 ----- 0.431 -1.462 0.197 RESID 11 (S): -1.552 0.550 ----- 0.221 0.075 0.387 RESID 12 (E): 1.263 0.217 ----- -0.490 0.290 0.647 RESID 13 (N): 0.254 0.377 ----- -0.581 1.887 0.235 RESID 14 (Y): 1.637 0.456 ----- -1.157 1.576 -0.011 RESID 15 (D): -0.027 -0.262 ----- 0.532 1.092 -0.302 RESID 16 (K): -0.983 -0.088 ----- -0.889 -0.905 0.322 RESID 17 (F): 5.060 -0.379 ----- 1.839 1.890 -1.025 RESID 18 (M): -0.557 -1.015 ----- 1.855 2.305 0.054 RESID 19 (E): 0.588 -0.386 ----- 1.742 0.568 0.540 RESID 20 (K): 2.793 -0.046 ----- -1.296 -0.563 0.377 RESID 21 (M): -0.434 -0.243 ----- -1.017 -0.538 0.061 RESID 22 (G): 0.341 ----- ----- 0.549 ----- 0.045 RESID 23 (V): 6.187 -0.710 ----- 2.946 -1.283 -0.404 RESID 24 (N): 8.856 -0.360 ----- 0.710 -0.637 0.579 RESID 25 (I): -0.373 -0.457 ----- 3.158 0.589 -0.134 RESID 26 (V): 1.257 0.136 ----- -1.221 0.994 -0.809 RESID 27 (K): 1.407 0.022 ----- -0.536 0.213 -0.364 RESID 28 (R): -0.503 -0.269 ----- 1.423 0.983 0.860 RESID 29 (K): -0.310 0.087 ----- -0.356 0.149 -0.790 RESID 30 (L): 3.371 -0.273 ----- 2.166 -0.014 -0.050 RESID 31 (A): -0.532 -0.114 ----- 1.341 0.835 0.189 RESID 32 (A): -3.351 0.580 ----- -0.253 -0.228 -0.697 RESID 33 (H): 7.780 0.647 ----- -2.099 -0.552 -0.098 RESID 34 (D): -4.584 -0.174 ----- -2.577 -0.029 -0.440 RESID 35 (N): 0.900 -0.485 ----- 1.216 -0.274 1.013 RESID 36 (L): -3.672 ----- ----- 2.940 -2.693 -0.585 RESID 37 (K): -1.291 0.841 ----- 0.587 2.077 1.024 RESID 38 (L): -7.152 0.803 ----- -0.778 1.889 0.091 RESID 39 (T): -1.642 0.412 ----- 1.590 -0.259 0.974 RESID 40 (I): 5.110 0.414 ----- 1.534 -0.956 -0.086 RESID 41 (T): 0.744 -0.633 ----- 0.490 0.035 0.454 RESID 42 (Q): 4.696 ----- ----- -1.207 -0.080 0.442 RESID 43 (E): 1.903 -0.123 ----- -1.231 0.092 0.200 RESID 44 (G): 2.876 ----- ----- 0.743 ----- 0.707 RESID 45 (N): 4.372 0.314 ----- -0.015 0.965 0.243 RESID 46 (K): 1.029 0.093 ----- 0.610 -1.103 0.163 RESID 47 (F): 9.160 -0.468 ----- 1.198 0.324 0.011 RESID 48 (T): -2.208 0.262 ----- 0.313 0.461 -0.151 RESID 49 (V): 1.025 0.525 ----- -0.122 1.716 2.044 RESID 50 (K): -1.607 0.433 ----- 0.178 -0.905 0.401 RESID 51 (E): 2.023 -0.210 ----- -0.227 -1.460 0.196 RESID 52 (S): 0.681 ----- ----- -1.304 -0.806 0.890 RESID 53 (S): -1.294 ----- ----- -0.363 2.113 1.052 RESID 54 (A): -5.108 0.155 ----- -0.582 -0.397 0.421 RESID 55 (F): -2.617 ----- ----- ----- ----- -0.026 RESID 57 (N): 0.817 0.794 ----- 0.510 -0.032 0.034 RESID 58 (I): -3.913 0.343 ----- -0.271 0.778 0.406 RESID 59 (E): 1.833 0.727 ----- 4.499 0.483 0.341 RESID 60 (V): 13.174 0.450 ----- 0.804 1.374 0.955 RESID 61 (V): 0.249 1.371 ----- -2.609 2.198 0.341 RESID 62 (F): -2.929 -0.000 ----- -1.017 -2.000 -0.495 RESID 63 (E): -0.529 0.518 ----- -1.035 -1.680 0.416 RESID 64 (L): 0.498 0.256 ----- 0.842 0.441 0.364 RESID 65 (G): -4.709 ----- ----- 1.397 ----- 0.640 RESID 66 (V): 2.603 0.006 ----- 2.526 -1.861 0.339 RESID 67 (T): 9.328 -0.094 ----- 0.562 -0.354 0.298 RESID 68 (F): 5.327 0.552 ----- -0.874 0.277 1.272 RESID 69 (N): -2.554 0.136 ----- -1.679 -1.325 -0.220 RESID 70 (Y): 0.952 ----- ----- ----- ----- 0.266 RESID 73 (A): ----- -0.357 ----- -1.244 -0.816 ----- RESID 74 (D): -5.350 ----- ----- -1.968 0.423 0.163 RESID 75 (G): 0.539 ----- ----- -0.453 ----- -0.768 RESID 76 (T): 4.215 ----- ----- 1.300 -0.922 -0.312 RESID 77 (E): 7.517 ----- ----- 0.148 1.295 -0.140 RESID 78 (L): -0.729 -0.030 ----- -1.016 -0.127 1.032 RESID 79 (R): ----- 0.207 ----- -0.217 0.612 ----- RESID 80 (G): 5.027 ----- ----- 1.253 ----- 0.670 RESID 81 (T): -5.336 -0.170 ----- -1.835 2.063 -1.192 RESID 82 (W): -0.650 0.260 ----- -0.372 0.031 1.054 RESID 83 (S): -1.669 0.704 ----- -0.558 -0.571 0.113 RESID 84 (L): 1.760 0.745 ----- -0.006 0.181 0.400 RESID 85 (E): 3.003 0.043 ----- -0.004 0.720 -0.002 RESID 86 (G): 1.893 ----- ----- 0.456 ----- 0.291 RESID 87 (N): -1.079 -0.037 ----- 0.602 -0.461 0.229 RESID 88 (K): -0.926 0.030 ----- 1.407 0.395 0.346 RESID 89 (L): 0.003 0.031 ----- 1.052 1.080 -0.451 RESID 90 (I): 4.833 -0.262 ----- 0.471 -2.344 0.583 RESID 91 (G): 9.832 ----- ----- 1.005 ----- 0.607 RESID 92 (K): 10.342 -0.324 ----- 0.866 -2.600 -0.749 RESID 93 (F): 2.205 0.179 ----- -0.671 0.326 -0.560 RESID 94 (K): 0.628 -0.384 ----- 0.154 0.364 0.175 RESID 95 (R): -3.986 -0.105 ----- -0.181 0.409 0.164 RESID 96 (T): 0.636 -0.059 ----- -0.984 -0.291 -0.269 RESID 97 (D): 0.286 -0.104 ----- -0.068 -2.226 0.457 RESID 98 (N): 1.119 0.026 ----- -1.830 0.205 1.065 RESID 99 (G): -1.166 ----- ----- 0.135 ----- -0.476 RESID 100 (N): -0.444 0.183 ----- -0.735 -1.010 0.392 RESID 101 (E): -1.712 0.416 ----- -0.278 1.118 0.368 RESID 102 (L): -1.891 -0.204 ----- 0.947 -0.278 0.754 RESID 103 (N): -2.592 0.347 ----- -0.315 0.337 -1.220 RESID 104 (T): 3.457 0.767 ----- -2.634 0.346 0.107 RESID 105 (V): ----- 1.055 ----- -0.470 3.154 ----- RESID 106 (R): -3.411 ----- ----- 0.612 1.787 0.195 RESID 107 (E): -3.820 0.283 ----- 0.131 1.800 -0.204 RESID 108 (I): -0.323 0.491 ----- -1.640 0.094 0.638 RESID 109 (I): -1.843 0.151 ----- 2.583 3.126 0.717 RESID 110 (G): 4.762 ----- ----- 1.781 ----- 1.273 RESID 111 (D): -1.213 0.086 ----- -0.891 0.326 0.026 RESID 112 (E): 1.655 0.434 ----- 1.394 1.208 0.435 RESID 113 (L): 1.800 -0.697 ----- 0.675 -3.249 -0.497 RESID 114 (V): 0.903 -0.139 ----- 1.974 0.009 0.341 RESID 115 (Q): 0.021 0.262 ----- -0.207 -2.171 0.220 RESID 116 (T): 2.368 -0.069 ----- 0.362 0.463 0.030 RESID 117 (Y): -0.627 -0.736 ----- 0.561 0.599 -0.329 RESID 118 (V): 0.367 0.336 ----- 1.137 -0.598 -0.529 RESID 119 (Y): -0.756 -0.378 ----- 1.476 2.545 -0.223 RESID 120 (E): -2.947 -0.273 ----- -1.233 1.481 1.133 RESID 121 (G): -5.515 ----- ----- 0.146 ----- -0.082 RESID 122 (V): 3.185 -0.066 ----- 1.671 -0.229 0.684 RESID 123 (E): -0.640 0.244 ----- -2.023 -0.264 -0.449 RESID 124 (A): -2.502 0.306 ----- 0.383 1.919 0.044 RESID 125 (K): -5.915 0.199 ----- 0.525 1.566 0.031 RESID 126 (R): -0.090 0.098 ----- 0.838 0.258 0.193 RESID 127 (I): -3.319 -0.052 ----- 2.769 2.122 0.565 RESID 128 (F): -1.173 0.450 ----- -0.272 -0.274 1.217 RESID 129 (K): -3.515 1.196 ----- 1.207 -0.113 1.667 RESID 130 (K): 3.939 -0.206 ----- 3.157 -1.204 0.885 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 123 Average Difference: -0.395 +/- 3.662 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 126 Average Difference: -0.092 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 124 Average Difference: -0.240 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 114 Average Difference: -0.198 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 123 Average Difference: -0.230 +/- 0.591 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 120.183 -7.116 RESID 2 (F): HA 4.440 4.440 4.791 -0.351 RESID 2 (F): CA 59.610 59.610 58.434 1.175 RESID 2 (F): CB 39.760 39.760 39.524 0.236 RESID 2 (F): H 8.270 8.270 8.544 -0.274 RESID 3 (D): N 118.589 118.589 120.365 -1.776 RESID 3 (D): HA 4.890 4.890 4.592 0.298 RESID 3 (D): CA 55.030 55.030 55.919 -0.889 RESID 3 (D): CB 39.460 39.460 40.097 -0.637 RESID 3 (D): H 7.554 7.554 8.511 -0.957 RESID 4 (S): N 120.654 120.654 118.028 2.626 RESID 4 (S): HA 4.250 4.250 4.676 -0.426 RESID 4 (S): CA 59.530 59.530 58.138 1.392 RESID 4 (S): CB 65.300 65.300 65.415 -0.115 RESID 4 (S): H 8.250 8.250 8.544 -0.294 RESID 5 (T): N 115.812 115.812 119.021 -3.209 RESID 5 (T): HA 5.160 5.160 4.662 0.498 RESID 5 (T): CA 63.480 63.480 64.096 -0.616 RESID 5 (T): CB 69.630 69.630 69.438 0.192 RESID 5 (T): H 8.041 8.041 8.570 -0.529 RESID 6 (W): N 128.256 128.256 127.976 0.280 RESID 6 (W): HA 5.240 5.240 5.365 -0.125 RESID 6 (W): CA 55.770 55.770 55.266 0.504 RESID 6 (W): CB 32.800 32.800 31.022 1.778 RESID 6 (W): H 9.514 9.514 9.301 0.213 RESID 7 (K): N 122.895 122.895 123.003 -0.108 RESID 7 (K): HA 5.490 5.490 4.996 0.494 RESID 7 (K): CA 54.680 54.680 54.824 -0.144 RESID 7 (K): CB 35.840 35.840 35.172 0.668 RESID 7 (K): H 9.954 9.954 8.696 1.258 RESID 8 (V): N 128.078 128.078 125.855 2.223 RESID 8 (V): HA 3.280 3.280 4.131 -0.851 RESID 8 (V): CA 64.810 64.810 63.989 0.821 RESID 8 (V): CB 31.790 31.790 33.121 -1.331 RESID 8 (V): H 8.780 8.780 8.196 0.584 RESID 9 (D): N 127.565 127.565 128.026 -0.461 RESID 9 (D): HA 4.930 4.930 4.701 0.229 RESID 9 (D): CA 55.750 55.750 55.559 0.191 RESID 9 (D): CB 46.830 46.830 42.918 3.912 RESID 9 (D): H 9.712 9.712 8.243 1.469 RESID 10 (R): N 112.578 112.578 116.959 -4.381 RESID 10 (R): HA 4.740 4.740 4.490 0.250 RESID 10 (R): CA 55.200 55.200 55.063 0.137 RESID 10 (R): CB 31.470 31.470 32.617 -1.147 RESID 10 (R): H 7.823 7.823 7.637 0.186 RESID 11 (S): N 113.123 113.123 114.656 -1.533 RESID 11 (S): HA 5.270 5.270 5.017 0.253 RESID 11 (S): CA 57.490 57.490 57.319 0.171 RESID 11 (S): CB 66.620 66.620 67.022 -0.402 RESID 11 (S): H 8.602 8.602 8.185 0.417 RESID 12 (E): N 121.867 121.867 120.996 0.871 RESID 12 (E): HA 4.760 4.760 4.556 0.204 RESID 12 (E): CA 55.420 55.420 56.099 -0.679 RESID 12 (E): CB 33.060 33.060 32.569 0.491 RESID 12 (E): H 9.447 9.447 9.003 0.444 RESID 13 (N): N 121.822 121.822 121.732 0.090 RESID 13 (N): HA 4.720 4.720 4.454 0.266 RESID 13 (N): CA 54.200 54.200 54.841 -0.641 RESID 13 (N): CB 39.870 39.870 37.676 2.193 RESID 13 (N): H 9.350 9.350 9.068 0.282 RESID 14 (Y): N 120.082 120.082 119.325 0.757 RESID 14 (Y): HA 4.290 4.290 3.929 0.361 RESID 14 (Y): CA 60.700 60.700 61.365 -0.666 RESID 14 (Y): CB 39.620 39.620 38.116 1.504 RESID 14 (Y): H 8.357 8.357 8.325 0.032 RESID 15 (D): N 118.245 118.245 118.415 -0.170 RESID 15 (D): HA 4.060 4.060 4.355 -0.295 RESID 15 (D): CA 58.620 58.620 57.224 1.395 RESID 15 (D): CB 41.140 41.140 40.380 0.760 RESID 15 (D): H 8.562 8.562 8.789 -0.227 RESID 16 (K): N 118.806 118.806 119.040 -0.234 RESID 16 (K): HA 4.050 4.050 4.092 -0.042 RESID 16 (K): CA 58.610 58.610 59.545 -0.935 RESID 16 (K): CB 31.550 31.550 32.256 -0.706 RESID 16 (K): H 7.801 7.801 7.574 0.227 RESID 17 (F): N 120.733 120.733 115.821 4.912 RESID 17 (F): HA 4.020 4.020 4.429 -0.409 RESID 17 (F): CA 61.620 61.620 59.746 1.874 RESID 17 (F): CB 40.250 40.250 38.529 1.721 RESID 17 (F): H 7.543 7.543 8.068 -0.525 RESID 18 (M): N 117.590 117.590 117.786 -0.196 RESID 18 (M): HA 3.210 3.210 4.285 -1.075 RESID 18 (M): CA 59.860 59.860 56.666 3.194 RESID 18 (M): CB 34.110 34.110 31.206 2.904 RESID 18 (M): H 8.063 8.063 8.181 -0.118 RESID 19 (E): N 120.480 120.480 120.353 0.127 RESID 19 (E): HA 3.830 3.830 4.219 -0.389 RESID 19 (E): CA 60.040 60.040 58.187 1.853 RESID 19 (E): CB 29.790 29.790 29.165 0.625 RESID 19 (E): H 8.430 8.430 8.412 0.018 RESID 20 (K): N 122.631 122.631 119.939 2.692 RESID 20 (K): HA 4.070 4.070 4.112 -0.042 RESID 20 (K): CA 57.400 57.400 58.853 -1.453 RESID 20 (K): CB 31.940 31.940 32.545 -0.605 RESID 20 (K): H 8.080 8.080 7.709 0.371 RESID 21 (M): N 114.794 114.794 115.012 -0.218 RESID 21 (M): HA 3.810 3.810 4.305 -0.495 RESID 21 (M): CA 56.310 56.310 56.638 -0.328 RESID 21 (M): CB 32.729 32.729 33.521 -0.792 RESID 21 (M): H 7.554 7.554 7.470 0.084 RESID 22 (G): N 107.423 107.423 106.483 0.940 RESID 22 (G): CA 45.310 45.310 44.700 0.610 RESID 22 (G): H 7.718 7.718 8.102 -0.384 RESID 23 (V): N 121.380 121.380 120.034 1.346 RESID 23 (V): HA 3.770 3.770 3.874 -0.104 RESID 23 (V): CA 62.650 62.650 61.699 0.951 RESID 23 (V): CB 32.060 32.060 31.975 0.085 RESID 23 (V): H 7.491 7.491 7.692 -0.201 RESID 24 (N): N 127.861 127.861 125.484 2.377 RESID 24 (N): HA 4.430 4.430 4.456 -0.026 RESID 24 (N): CA 54.090 54.090 53.428 0.662 RESID 24 (N): CB 39.330 39.330 38.918 0.412 RESID 24 (N): H 8.780 8.780 7.911 0.869 RESID 25 (I): N 121.002 121.002 124.232 -3.230 RESID 25 (I): HA 3.660 3.660 3.641 0.019 RESID 25 (I): CA 65.350 65.350 63.904 1.446 RESID 25 (I): CB 38.910 38.910 37.328 1.582 RESID 25 (I): H 8.494 8.494 8.720 -0.226 RESID 26 (V): N 121.014 121.014 118.849 2.165 RESID 26 (V): HA 3.680 3.680 3.377 0.303 RESID 26 (V): CA 66.080 66.080 66.345 -0.265 RESID 26 (V): CB 31.930 31.930 30.740 1.190 RESID 26 (V): H 7.569 7.569 7.972 -0.403 RESID 27 (K): N 118.674 118.674 118.088 0.586 RESID 27 (K): HA 4.140 4.140 3.985 0.155 RESID 27 (K): CA 58.240 58.240 58.766 -0.526 RESID 27 (K): CB 32.610 32.610 32.038 0.572 RESID 27 (K): H 7.729 7.729 7.467 0.262 RESID 28 (R): N 119.667 119.667 120.604 -0.937 RESID 28 (R): HA 3.740 3.740 3.908 -0.168 RESID 28 (R): CA 60.040 60.040 58.233 1.807 RESID 28 (R): CB 30.760 30.760 28.910 1.849 RESID 28 (R): H 8.418 8.418 8.209 0.209 RESID 29 (K): N 118.502 118.502 118.756 -0.254 RESID 29 (K): HA 4.040 4.040 3.811 0.229 RESID 29 (K): CA 59.460 59.460 59.648 -0.188 RESID 29 (K): CB 32.440 32.440 31.942 0.498 RESID 29 (K): H 7.611 7.611 8.087 -0.476 RESID 30 (L): N 119.200 119.200 117.395 1.805 RESID 30 (L): HA 4.170 4.170 4.115 0.055 RESID 30 (L): CA 57.560 57.560 56.620 0.940 RESID 30 (L): CB 42.320 42.320 41.959 0.361 RESID 30 (L): H 7.292 7.292 7.344 -0.052 RESID 31 (A): N 120.380 120.380 119.933 0.447 RESID 31 (A): HA 4.080 4.080 4.108 -0.028 RESID 31 (A): CA 54.370 54.370 52.905 1.465 RESID 31 (A): CB 19.300 19.300 18.155 1.145 RESID 31 (A): H 8.257 8.257 7.328 0.929 RESID 32 (A): N 117.152 117.152 120.547 -3.395 RESID 32 (A): HA 4.130 4.130 3.220 0.910 RESID 32 (A): CA 54.060 54.060 54.387 -0.327 RESID 32 (A): CB 18.710 18.710 18.437 0.273 RESID 32 (A): H 7.320 7.320 7.850 -0.530 RESID 33 (H): N 115.869 115.869 109.172 6.697 RESID 33 (H): HA 5.000 5.000 4.496 0.504 RESID 33 (H): CA 54.200 54.200 56.189 -1.989 RESID 33 (H): CB 28.310 28.310 28.927 -0.617 RESID 33 (H): H 7.675 7.675 7.673 0.002 RESID 34 (D): N 117.892 117.892 123.315 -5.423 RESID 34 (D): HA 4.200 4.200 4.550 -0.350 RESID 34 (D): CA 54.450 54.450 56.880 -2.430 RESID 34 (D): CB 40.740 40.740 41.005 -0.265 RESID 34 (D): H 7.430 7.430 8.510 -1.080 RESID 35 (N): N 118.996 118.996 117.826 1.170 RESID 35 (N): HA 4.310 4.310 4.974 -0.664 RESID 35 (N): CA 53.650 53.650 52.376 1.274 RESID 35 (N): CB 37.760 37.760 39.043 -1.283 RESID 35 (N): H 9.086 9.086 8.400 0.686 RESID 36 (L): N 118.708 118.708 122.237 -3.529 RESID 36 (L): CA 57.330 57.330 54.197 3.133 RESID 36 (L): CB 42.810 42.810 43.290 -0.480 RESID 36 (L): H 6.914 6.914 7.245 -0.331 RESID 37 (K): N 126.148 126.148 127.829 -1.681 RESID 37 (K): HA 5.650 5.650 4.934 0.716 RESID 37 (K): CA 55.170 55.170 54.312 0.858 RESID 37 (K): CB 36.200 36.200 34.824 1.376 RESID 37 (K): H 9.246 9.246 8.144 1.102 RESID 38 (L): N 122.300 122.300 128.810 -6.510 RESID 38 (L): HA 5.550 5.550 4.797 0.753 RESID 38 (L): CA 52.870 52.870 53.562 -0.692 RESID 38 (L): CB 46.720 46.720 45.067 1.653 RESID 38 (L): H 9.324 9.324 9.226 0.098 RESID 39 (T): N 120.586 120.586 122.001 -1.415 RESID 39 (T): HA 5.280 5.280 4.881 0.399 RESID 39 (T): CA 62.950 62.950 61.378 1.572 RESID 39 (T): CB 70.590 70.590 70.949 -0.359 RESID 39 (T): H 9.191 9.191 8.104 1.087 RESID 40 (I): N 128.371 128.371 121.404 6.967 RESID 40 (I): HA 4.860 4.860 5.023 -0.163 RESID 40 (I): CA 61.570 61.570 58.663 2.907 RESID 40 (I): CB 40.060 40.060 40.758 -0.698 RESID 40 (I): H 8.531 8.531 9.119 -0.588 RESID 41 (T): N 120.285 120.285 118.191 2.094 RESID 41 (T): HA 4.510 4.510 4.599 -0.089 RESID 41 (T): CA 60.930 60.930 60.199 0.731 RESID 41 (T): CB 71.450 71.450 71.362 0.088 RESID 41 (T): H 8.624 8.624 8.266 0.358 RESID 42 (Q): N 126.369 126.369 123.454 2.915 RESID 42 (Q): CA 54.400 54.400 56.824 -2.424 RESID 42 (Q): CB 30.560 30.560 29.948 0.612 RESID 42 (Q): H 9.050 9.050 8.648 0.402 RESID 43 (E): N 128.036 128.036 125.037 2.999 RESID 43 (E): HA 4.400 4.400 4.492 -0.092 RESID 43 (E): CA 55.020 55.020 56.062 -1.042 RESID 43 (E): CB 31.630 31.630 31.452 0.178 RESID 43 (E): H 8.807 8.807 8.454 0.353 RESID 44 (G): N 117.000 117.000 113.527 3.473 RESID 44 (G): CA 47.460 47.460 45.983 1.477 RESID 44 (G): H 9.060 9.060 8.227 0.833 RESID 45 (N): N 124.910 124.910 118.743 6.167 RESID 45 (N): HA 4.830 4.830 4.429 0.401 RESID 45 (N): CA 53.040 53.040 53.581 -0.541 RESID 45 (N): CB 39.050 39.050 38.226 0.824 RESID 45 (N): H 8.769 8.769 8.374 0.395 RESID 46 (K): N 120.293 120.293 119.618 0.675 RESID 46 (K): HA 4.890 4.890 4.554 0.336 RESID 46 (K): CA 55.760 55.760 54.999 0.761 RESID 46 (K): CB 34.610 34.610 34.580 0.030 RESID 46 (K): H 7.873 7.873 7.535 0.338 RESID 47 (F): N 127.531 127.531 120.689 6.842 RESID 47 (F): HA 4.700 4.700 5.191 -0.491 RESID 47 (F): CA 56.450 56.450 55.335 1.115 RESID 47 (F): CB 43.050 43.050 42.377 0.673 RESID 47 (F): H 9.130 9.130 8.998 0.132 RESID 48 (T): N 115.162 115.162 118.083 -2.921 RESID 48 (T): HA 4.770 4.770 4.595 0.175 RESID 48 (T): CA 62.090 62.090 61.741 0.349 RESID 48 (T): CB 70.280 70.280 69.496 0.784 RESID 48 (T): H 8.318 8.318 8.585 -0.267 RESID 49 (V): N 127.272 127.272 120.431 6.841 RESID 49 (V): HA 4.840 4.840 5.025 -0.185 RESID 49 (V): CA 61.110 61.110 59.221 1.889 RESID 49 (V): CB 34.330 34.330 33.410 0.920 RESID 49 (V): H 9.580 9.580 8.414 1.166 RESID 50 (K): N 127.439 127.439 126.732 0.707 RESID 50 (K): HA 4.993 4.993 4.527 0.466 RESID 50 (K): CA 55.500 55.500 54.796 0.704 RESID 50 (K): CB 33.320 33.320 34.416 -1.096 RESID 50 (K): H 9.175 9.175 8.829 0.346 RESID 51 (E): N 128.140 128.140 128.628 -0.488 RESID 51 (E): HA 5.090 5.090 5.139 -0.049 RESID 51 (E): CA 55.160 55.160 55.255 -0.095 RESID 51 (E): CB 31.450 31.450 31.116 0.334 RESID 51 (E): H 9.173 9.173 8.244 0.929 RESID 52 (S): N 120.997 120.997 123.018 -2.021 RESID 52 (S): CA 56.630 56.630 58.207 -1.577 RESID 52 (S): CB 65.290 65.290 64.845 0.445 RESID 52 (S): H 9.015 9.015 8.504 0.511 RESID 53 (S): N 117.567 117.567 119.009 -1.442 RESID 53 (S): CA 56.780 56.780 56.681 0.098 RESID 53 (S): CB 68.320 68.320 66.475 1.845 RESID 53 (S): H 9.013 9.013 8.007 1.006 RESID 54 (A): N 119.830 119.830 123.433 -3.603 RESID 54 (A): HA 4.030 4.030 4.574 -0.544 RESID 54 (A): CA 54.030 54.030 53.522 0.508 RESID 54 (A): CB 18.380 18.380 18.864 -0.484 RESID 54 (A): H 9.009 9.009 8.917 0.092 RESID 55 (F): N 112.640 112.640 117.746 -5.106 RESID 55 (F): H 8.050 8.050 7.722 0.328 RESID 57 (N): N 119.170 119.170 117.916 1.254 RESID 57 (N): HA 5.840 5.840 4.857 0.983 RESID 57 (N): CA 53.190 53.190 53.217 -0.027 RESID 57 (N): CB 40.990 40.990 39.749 1.241 RESID 57 (N): H 8.487 8.487 8.451 0.036 RESID 58 (I): N 117.653 117.653 121.043 -3.390 RESID 58 (I): HA 4.860 4.860 4.455 0.405 RESID 58 (I): CA 60.150 60.150 60.621 -0.471 RESID 58 (I): CB 43.590 43.590 42.485 1.105 RESID 58 (I): H 8.803 8.803 8.165 0.638 RESID 59 (E): N 123.376 123.376 123.746 -0.370 RESID 59 (E): HA 5.260 5.260 4.738 0.522 RESID 59 (E): CA 60.170 60.170 55.591 4.579 RESID 59 (E): CB 32.900 32.900 32.068 0.832 RESID 59 (E): H 8.519 8.519 8.234 0.285 RESID 60 (V): N 127.157 127.157 117.283 9.874 RESID 60 (V): HA 4.460 4.460 4.334 0.126 RESID 60 (V): CA 61.730 61.730 61.081 0.649 RESID 60 (V): CB 35.030 35.030 35.433 -0.403 RESID 60 (V): H 9.227 9.227 8.874 0.353 RESID 61 (V): N 125.109 125.109 122.271 2.838 RESID 61 (V): HA 5.160 5.160 4.197 0.963 RESID 61 (V): CA 60.350 60.350 62.200 -1.849 RESID 61 (V): CB 34.600 34.600 32.498 2.102 RESID 61 (V): H 8.179 8.179 8.183 -0.004 RESID 62 (F): N 121.713 121.713 125.911 -4.198 RESID 62 (F): HA 4.840 4.840 4.540 0.300 RESID 62 (F): CA 55.320 55.320 55.782 -0.462 RESID 62 (F): CB 41.060 41.060 43.058 -1.998 RESID 62 (F): H 8.432 8.432 9.262 -0.830 RESID 63 (E): N 119.775 119.775 123.179 -3.404 RESID 63 (E): HA 5.330 5.330 4.642 0.688 RESID 63 (E): CA 53.700 53.700 55.200 -1.500 RESID 63 (E): CB 32.720 32.720 33.715 -0.995 RESID 63 (E): H 9.386 9.386 8.673 0.713 RESID 64 (L): N 124.568 124.568 125.856 -1.288 RESID 64 (L): HA 4.530 4.530 4.635 -0.105 RESID 64 (L): CA 56.770 56.770 55.297 1.473 RESID 64 (L): CB 41.390 41.390 40.744 0.646 RESID 64 (L): H 8.834 8.834 8.366 0.468 RESID 65 (G): N 108.336 108.336 113.207 -4.871 RESID 65 (G): CA 46.210 46.210 44.841 1.369 RESID 65 (G): H 9.299 9.299 8.431 0.868 RESID 66 (V): N 121.972 121.972 118.690 3.282 RESID 66 (V): HA 4.380 4.380 4.503 -0.123 RESID 66 (V): CA 62.660 62.660 59.511 3.149 RESID 66 (V): CB 32.900 32.900 35.077 -2.177 RESID 66 (V): H 7.905 7.905 7.703 0.202 RESID 67 (T): N 129.168 129.168 118.087 11.081 RESID 67 (T): HA 4.390 4.390 4.851 -0.461 RESID 67 (T): CA 64.580 64.580 62.522 2.058 RESID 67 (T): CB 69.140 69.140 69.526 -0.386 RESID 67 (T): H 8.784 8.784 8.208 0.576 RESID 68 (F): N 126.387 126.387 124.190 2.197 RESID 68 (F): HA 5.120 5.120 4.629 0.491 RESID 68 (F): CA 56.240 56.240 56.560 -0.320 RESID 68 (F): CB 41.980 41.980 40.977 1.003 RESID 68 (F): H 9.687 9.687 8.798 0.889 RESID 69 (N): N 116.298 116.298 121.302 -5.004 RESID 69 (N): HA 5.340 5.340 4.763 0.577 RESID 69 (N): CA 51.630 51.630 52.679 -1.049 RESID 69 (N): CB 40.640 40.640 39.791 0.849 RESID 69 (N): H 8.370 8.370 8.454 -0.084 RESID 70 (Y): N 120.913 120.913 121.874 -0.961 RESID 70 (Y): H 8.655 8.655 8.130 0.525 RESID 73 (A): HA 3.760 3.760 3.999 -0.239 RESID 73 (A): CA 53.600 53.600 54.819 -1.219 RESID 73 (A): CB 17.960 17.960 18.668 -0.708 RESID 74 (D): N 113.641 113.641 118.885 -5.244 RESID 74 (D): CA 52.960 52.960 56.611 -3.651 RESID 74 (D): CB 39.210 39.210 40.841 -1.631 RESID 74 (D): H 8.575 8.575 8.184 0.391 RESID 75 (G): N 107.874 107.874 104.080 3.794 RESID 75 (G): CA 44.800 44.800 45.742 -0.942 RESID 75 (G): H 7.745 7.745 8.170 -0.425 RESID 76 (T): N 119.192 119.192 113.843 5.349 RESID 76 (T): CA 64.980 64.980 60.746 4.234 RESID 76 (T): CB 68.240 68.240 70.544 -2.304 RESID 76 (T): H 7.724 7.724 7.649 0.075 RESID 77 (E): N 128.678 128.678 123.084 5.594 RESID 77 (E): CA 56.450 56.450 56.025 0.425 RESID 77 (E): CB 31.500 31.500 29.892 1.607 RESID 77 (E): H 8.468 8.468 8.651 -0.183 RESID 78 (L): N 124.431 124.431 123.188 1.243 RESID 78 (L): HA 5.130 5.130 4.881 0.249 RESID 78 (L): CA 53.230 53.230 54.211 -0.980 RESID 78 (L): CB 45.400 45.400 45.316 0.084 RESID 78 (L): H 8.875 8.875 7.653 1.222 RESID 79 (R): HA 5.390 5.390 5.133 0.257 RESID 79 (R): CA 54.560 54.560 54.935 -0.375 RESID 79 (R): CB 33.860 33.860 33.209 0.651 RESID 80 (G): N 115.450 115.450 112.647 2.803 RESID 80 (G): CA 46.730 46.730 44.743 1.987 RESID 80 (G): H 9.026 9.026 8.034 0.992 RESID 81 (T): N 106.379 106.379 112.573 -6.194 RESID 81 (T): HA 4.680 4.680 5.144 -0.464 RESID 81 (T): CA 59.010 59.010 61.788 -2.778 RESID 81 (T): CB 73.140 73.140 71.708 1.432 RESID 81 (T): H 6.937 6.937 8.322 -1.385 RESID 82 (W): N 120.025 120.025 127.011 -6.986 RESID 82 (W): HA 5.350 5.350 5.089 0.261 RESID 82 (W): CA 56.400 56.400 56.190 0.210 RESID 82 (W): CB 33.630 33.630 31.535 2.095 RESID 82 (W): H 9.126 9.126 8.295 0.831 RESID 83 (S): N 115.180 115.180 117.317 -2.137 RESID 83 (S): HA 5.490 5.490 4.829 0.661 RESID 83 (S): CA 57.080 57.080 56.588 0.492 RESID 83 (S): CB 65.680 65.680 65.776 -0.096 RESID 83 (S): H 9.045 9.045 8.671 0.374 RESID 84 (L): N 125.420 125.420 124.678 0.742 RESID 84 (L): HA 5.200 5.200 4.881 0.319 RESID 84 (L): CA 54.600 54.600 54.149 0.451 RESID 84 (L): CB 45.130 45.130 45.226 -0.096 RESID 84 (L): H 8.889 8.889 8.695 0.194 RESID 85 (E): N 127.397 127.397 124.552 2.845 RESID 85 (E): HA 4.610 4.610 4.609 0.001 RESID 85 (E): CA 55.310 55.310 55.230 0.080 RESID 85 (E): CB 31.470 31.470 30.581 0.889 RESID 85 (E): H 8.964 8.964 8.847 0.117 RESID 86 (G): N 117.395 117.395 116.669 0.726 RESID 86 (G): CA 47.580 47.580 46.614 0.966 RESID 86 (G): H 9.039 9.039 8.846 0.193 RESID 87 (N): N 122.457 122.457 123.526 -1.069 RESID 87 (N): HA 4.820 4.820 5.056 -0.236 RESID 87 (N): CA 53.170 53.170 52.910 0.260 RESID 87 (N): CB 38.800 38.800 39.794 -0.994 RESID 87 (N): H 8.765 8.765 8.763 0.002 RESID 88 (K): N 117.971 117.971 118.117 -0.146 RESID 88 (K): HA 4.960 4.960 4.914 0.046 RESID 88 (K): CA 56.000 56.000 54.936 1.064 RESID 88 (K): CB 35.580 35.580 35.871 -0.291 RESID 88 (K): H 7.986 7.986 7.514 0.472 RESID 89 (L): N 122.876 122.876 116.623 6.253 RESID 89 (L): HA 5.010 5.010 5.201 -0.191 RESID 89 (L): CA 53.450 53.450 53.557 -0.107 RESID 89 (L): CB 43.856 43.856 44.627 -0.771 RESID 89 (L): H 8.622 8.622 7.906 0.716 RESID 90 (I): N 124.780 124.780 119.251 5.529 RESID 90 (I): HA 4.600 4.600 4.551 0.049 RESID 90 (I): CA 60.250 60.250 59.704 0.546 RESID 90 (I): CB 38.760 38.760 40.187 -1.427 RESID 90 (I): H 9.589 9.589 8.898 0.691 RESID 91 (G): N 121.700 121.700 113.367 8.333 RESID 91 (G): CA 44.680 44.680 43.104 1.576 RESID 91 (G): H 9.620 9.620 8.508 1.112 RESID 92 (K): N 127.600 127.600 119.956 7.644 RESID 92 (K): HA 4.710 4.710 5.127 -0.417 RESID 92 (K): CA 55.450 55.450 55.264 0.186 RESID 92 (K): CB 33.530 33.530 35.161 -1.631 RESID 92 (K): H 7.730 7.730 8.008 -0.278 RESID 93 (F): N 122.003 122.003 122.885 -0.882 RESID 93 (F): HA 5.200 5.200 5.058 0.142 RESID 93 (F): CA 55.960 55.960 56.578 -0.618 RESID 93 (F): CB 44.350 44.350 41.836 2.514 RESID 93 (F): H 8.443 8.443 9.050 -0.607 RESID 94 (K): N 119.319 119.319 118.582 0.737 RESID 94 (K): HA 5.050 5.050 5.451 -0.401 RESID 94 (K): CA 55.150 55.150 54.732 0.418 RESID 94 (K): CB 36.180 36.180 36.122 0.058 RESID 94 (K): H 8.803 8.803 8.141 0.662 RESID 95 (R): N 122.142 122.142 126.151 -4.009 RESID 95 (R): HA 4.760 4.760 4.670 0.090 RESID 95 (R): CA 56.030 56.030 57.070 -1.040 RESID 95 (R): CB 31.720 31.720 31.250 0.470 RESID 95 (R): H 8.738 8.738 8.642 0.096 RESID 96 (T): N 117.210 117.210 118.441 -1.231 RESID 96 (T): HA 4.060 4.060 4.155 -0.095 RESID 96 (T): CA 64.140 64.140 65.626 -1.486 RESID 96 (T): CB 68.570 68.570 68.774 -0.204 RESID 96 (T): H 8.520 8.520 8.268 0.252 RESID 97 (D): N 120.647 120.647 121.455 -0.808 RESID 97 (D): HA 4.330 4.330 4.430 -0.100 RESID 97 (D): CA 56.200 56.200 56.436 -0.236 RESID 97 (D): CB 38.860 38.860 41.236 -2.376 RESID 97 (D): H 8.932 8.932 8.639 0.293 RESID 98 (N): N 116.362 116.362 114.346 2.016 RESID 98 (N): HA 4.750 4.750 4.760 -0.010 RESID 98 (N): CA 51.640 51.640 53.080 -1.440 RESID 98 (N): CB 39.340 39.340 39.538 -0.199 RESID 98 (N): H 8.614 8.614 7.924 0.690 RESID 99 (G): N 107.794 107.794 109.429 -1.635 RESID 99 (G): CA 46.300 46.300 46.207 0.093 RESID 99 (G): H 7.811 7.811 8.295 -0.484 RESID 100 (N): N 118.972 118.972 118.228 0.744 RESID 100 (N): HA 4.690 4.690 4.704 -0.014 RESID 100 (N): CA 53.210 53.210 52.632 0.578 RESID 100 (N): CB 38.970 38.970 39.565 -0.595 RESID 100 (N): H 8.416 8.416 7.837 0.579 RESID 101 (E): N 119.642 119.642 121.227 -1.585 RESID 101 (E): HA 4.790 4.790 4.561 0.229 RESID 101 (E): CA 57.020 57.020 56.745 0.275 RESID 101 (E): CB 31.970 31.970 31.307 0.663 RESID 101 (E): H 8.730 8.730 8.591 0.139 RESID 102 (L): N 125.033 125.033 127.297 -2.264 RESID 102 (L): HA 5.200 5.200 5.410 -0.210 RESID 102 (L): CA 55.260 55.260 54.106 1.154 RESID 102 (L): CB 45.870 45.870 45.983 -0.112 RESID 102 (L): H 8.908 8.908 8.675 0.233 RESID 103 (N): N 123.919 123.919 125.430 -1.511 RESID 103 (N): HA 5.670 5.670 5.224 0.446 RESID 103 (N): CA 52.150 52.150 52.135 0.015 RESID 103 (N): CB 41.970 41.970 41.740 0.230 RESID 103 (N): H 8.452 8.452 9.560 -1.108 RESID 104 (T): N 117.100 117.100 112.299 4.801 RESID 104 (T): HA 5.530 5.530 4.745 0.785 RESID 104 (T): CA 58.550 58.550 60.702 -2.152 RESID 104 (T): CB 70.450 70.450 70.756 -0.306 RESID 104 (T): H 9.050 9.050 8.857 0.193 RESID 105 (V): HA 5.290 5.290 4.167 1.123 RESID 105 (V): CA 61.070 61.070 61.248 -0.178 RESID 105 (V): CB 36.290 36.290 33.993 2.297 RESID 106 (R): N 124.249 124.249 127.452 -3.203 RESID 106 (R): CA 54.890 54.890 54.832 0.058 RESID 106 (R): CB 33.890 33.890 32.382 1.508 RESID 106 (R): H 9.466 9.466 8.162 1.304 RESID 107 (E): N 120.784 120.784 123.326 -2.542 RESID 107 (E): HA 4.960 4.960 4.835 0.125 RESID 107 (E): CA 54.810 54.810 53.979 0.831 RESID 107 (E): CB 33.800 33.800 33.323 0.477 RESID 107 (E): H 8.605 8.605 8.006 0.599 RESID 108 (I): N 124.182 124.182 122.590 1.592 RESID 108 (I): HA 4.780 4.780 4.260 0.520 RESID 108 (I): CA 59.050 59.050 59.724 -0.673 RESID 108 (I): CB 36.670 36.670 35.967 0.703 RESID 108 (I): H 8.732 8.732 8.718 0.014 RESID 109 (I): N 129.631 129.631 129.053 0.578 RESID 109 (I): HA 4.250 4.250 4.112 0.138 RESID 109 (I): CA 61.100 61.100 60.528 0.572 RESID 109 (I): CB 39.290 39.290 38.863 0.427 RESID 109 (I): H 8.903 8.903 7.976 0.927 RESID 110 (G): N 119.473 119.473 117.614 1.859 RESID 110 (G): CA 47.690 47.690 46.483 1.207 RESID 110 (G): H 9.123 9.123 8.536 0.587 RESID 111 (D): N 123.998 123.998 125.203 -1.205 RESID 111 (D): HA 4.750 4.750 4.833 -0.083 RESID 111 (D): CA 54.100 54.100 54.289 -0.189 RESID 111 (D): CB 41.490 41.490 41.123 0.367 RESID 111 (D): H 8.699 8.699 8.564 0.135 RESID 112 (E): N 118.194 118.194 116.483 1.711 RESID 112 (E): HA 5.150 5.150 4.816 0.334 RESID 112 (E): CA 55.560 55.560 54.345 1.215 RESID 112 (E): CB 33.200 33.200 34.038 -0.838 RESID 112 (E): H 7.924 7.924 8.178 -0.254 RESID 113 (L): N 123.501 123.501 120.421 3.080 RESID 113 (L): HA 4.400 4.400 5.004 -0.604 RESID 113 (L): CA 54.140 54.140 53.728 0.412 RESID 113 (L): CB 42.180 42.180 44.624 -2.444 RESID 113 (L): H 7.851 7.851 8.380 -0.529 RESID 114 (V): N 127.898 127.898 125.103 2.795 RESID 114 (V): HA 4.520 4.520 4.556 -0.036 RESID 114 (V): CA 62.290 62.290 60.522 1.768 RESID 114 (V): CB 33.430 33.430 34.217 -0.787 RESID 114 (V): H 9.357 9.357 8.291 1.066 RESID 115 (Q): N 130.218 130.218 128.886 1.332 RESID 115 (Q): HA 5.710 5.710 5.225 0.485 RESID 115 (Q): CA 53.930 53.930 53.458 0.472 RESID 115 (Q): CB 30.060 30.060 32.133 -2.073 RESID 115 (Q): H 9.552 9.552 9.185 0.367 RESID 116 (T): N 121.078 121.078 118.671 2.407 RESID 116 (T): HA 5.080 5.080 5.108 -0.028 RESID 116 (T): CA 61.800 61.800 61.561 0.239 RESID 116 (T): CB 70.470 70.470 70.097 0.373 RESID 116 (T): H 8.832 8.832 8.087 0.745 RESID 117 (Y): N 125.712 125.712 126.337 -0.625 RESID 117 (Y): HA 4.950 4.950 5.663 -0.713 RESID 117 (Y): CA 56.430 56.430 56.325 0.105 RESID 117 (Y): CB 42.110 42.110 41.696 0.414 RESID 117 (Y): H 9.440 9.440 9.656 -0.216 RESID 118 (V): N 120.314 120.314 119.454 0.860 RESID 118 (V): HA 5.350 5.350 4.873 0.477 RESID 118 (V): CA 62.170 62.170 61.260 0.910 RESID 118 (V): CB 34.810 34.810 35.929 -1.119 RESID 118 (V): H 9.026 9.026 9.465 -0.439 RESID 119 (Y): N 127.564 127.564 128.177 -0.613 RESID 119 (Y): HA 4.940 4.940 5.403 -0.463 RESID 119 (Y): CA 58.170 58.170 56.877 1.293 RESID 119 (Y): CB 43.490 43.490 40.499 2.990 RESID 119 (Y): H 9.041 9.041 9.360 -0.319 RESID 120 (E): N 125.533 125.533 127.513 -1.980 RESID 120 (E): HA 3.430 3.430 3.662 -0.232 RESID 120 (E): CA 56.140 56.140 57.724 -1.584 RESID 120 (E): CB 28.400 28.400 27.418 0.982 RESID 120 (E): H 9.509 9.509 8.758 0.751 RESID 121 (G): N 102.076 102.076 108.283 -6.207 RESID 121 (G): CA 45.480 45.480 46.074 -0.594 RESID 121 (G): H 8.374 8.374 8.376 -0.002 RESID 122 (V): N 123.797 123.797 121.904 1.893 RESID 122 (V): HA 4.190 4.190 4.137 0.053 RESID 122 (V): CA 62.660 62.660 63.096 -0.436 RESID 122 (V): CB 32.980 32.980 32.685 0.295 RESID 122 (V): H 8.371 8.371 7.861 0.510 RESID 123 (E): N 126.257 126.257 125.570 0.687 RESID 123 (E): HA 5.670 5.670 5.154 0.516 RESID 123 (E): CA 54.010 54.010 55.991 -1.981 RESID 123 (E): CB 32.850 32.850 33.175 -0.325 RESID 123 (E): H 8.511 8.511 8.794 -0.283 RESID 124 (A): N 126.354 126.354 129.101 -2.747 RESID 124 (A): HA 5.150 5.150 4.921 0.229 RESID 124 (A): CA 50.860 50.860 50.442 0.418 RESID 124 (A): CB 24.060 24.060 21.798 2.262 RESID 124 (A): H 9.258 9.258 9.018 0.240 RESID 125 (K): N 115.989 115.989 122.953 -6.964 RESID 125 (K): HA 5.760 5.760 5.535 0.225 RESID 125 (K): CA 55.130 55.130 53.985 1.145 RESID 125 (K): CB 38.130 38.130 36.137 1.993 RESID 125 (K): H 8.847 8.847 8.705 0.142 RESID 126 (R): N 120.557 120.557 121.018 -0.461 RESID 126 (R): HA 4.750 4.750 4.754 -0.004 RESID 126 (R): CA 56.940 56.940 56.005 0.935 RESID 126 (R): CB 34.040 34.040 33.548 0.492 RESID 126 (R): H 9.241 9.241 9.103 0.138 RESID 127 (I): N 122.970 122.970 126.050 -3.080 RESID 127 (I): HA 5.020 5.020 4.915 0.105 RESID 127 (I): CA 61.670 61.670 59.341 2.329 RESID 127 (I): CB 40.200 40.200 37.912 2.288 RESID 127 (I): H 8.785 8.785 8.243 0.542 RESID 128 (F): N 126.381 126.381 126.909 -0.528 RESID 128 (F): HA 5.260 5.260 4.921 0.339 RESID 128 (F): CA 56.050 56.050 56.310 -0.260 RESID 128 (F): CB 42.730 42.730 43.425 -0.695 RESID 128 (F): H 10.070 10.070 9.125 0.945 RESID 129 (K): N 118.294 118.294 120.781 -2.487 RESID 129 (K): HA 5.310 5.310 4.198 1.112 RESID 129 (K): CA 54.740 54.740 53.905 0.835 RESID 129 (K): CB 37.070 37.070 35.833 1.237 RESID 129 (K): H 8.866 8.866 7.011 1.855 RESID 130 (K): N 123.147 123.147 119.170 3.977 RESID 130 (K): HA 4.090 4.090 4.301 -0.211 RESID 130 (K): CA 57.790 57.790 54.692 3.098 RESID 130 (K): CB 33.020 33.020 34.152 -1.132 RESID 130 (K): H 9.057 9.057 8.068 0.989 N HA C CA CB H RESID 3 (D): -1.776 0.298 ----- -0.889 -0.637 -0.957 RESID 4 (S): 2.626 -0.426 ----- 1.392 -0.115 -0.294 RESID 5 (T): -3.209 0.498 ----- -0.616 0.192 -0.529 RESID 6 (W): 0.280 -0.125 ----- 0.504 1.778 0.213 RESID 7 (K): -0.108 0.494 ----- -0.144 0.668 1.258 RESID 8 (V): 2.223 -0.851 ----- 0.821 -1.331 0.584 RESID 9 (D): -0.461 0.229 ----- 0.191 3.912 1.469 RESID 10 (R): -4.381 0.250 ----- 0.137 -1.147 0.186 RESID 11 (S): -1.533 0.253 ----- 0.171 -0.402 0.417 RESID 12 (E): 0.871 0.204 ----- -0.679 0.491 0.444 RESID 13 (N): 0.090 0.266 ----- -0.641 2.193 0.282 RESID 14 (Y): 0.757 0.361 ----- -0.666 1.504 0.032 RESID 15 (D): -0.170 -0.295 ----- 1.395 0.760 -0.227 RESID 16 (K): -0.234 -0.042 ----- -0.935 -0.706 0.227 RESID 17 (F): 4.912 -0.409 ----- 1.874 1.721 -0.525 RESID 18 (M): -0.196 -1.075 ----- 3.194 2.904 -0.118 RESID 19 (E): 0.127 -0.389 ----- 1.853 0.625 0.018 RESID 20 (K): 2.692 -0.042 ----- -1.453 -0.605 0.371 RESID 21 (M): -0.218 -0.495 ----- -0.328 -0.792 0.084 RESID 22 (G): 0.940 ----- ----- 0.610 ----- -0.384 RESID 23 (V): 1.346 -0.104 ----- 0.951 0.085 -0.201 RESID 24 (N): 2.377 -0.026 ----- 0.662 0.412 0.869 RESID 25 (I): -3.230 0.019 ----- 1.446 1.582 -0.226 RESID 26 (V): 2.165 0.303 ----- -0.265 1.190 -0.403 RESID 27 (K): 0.586 0.155 ----- -0.526 0.572 0.262 RESID 28 (R): -0.937 -0.168 ----- 1.807 1.849 0.209 RESID 29 (K): -0.254 0.229 ----- -0.188 0.498 -0.476 RESID 30 (L): 1.805 0.055 ----- 0.940 0.361 -0.052 RESID 31 (A): 0.447 -0.028 ----- 1.465 1.145 0.929 RESID 32 (A): -3.395 0.910 ----- -0.327 0.273 -0.530 RESID 33 (H): 6.697 0.504 ----- -1.989 -0.617 0.002 RESID 34 (D): -5.423 -0.350 ----- -2.430 -0.265 -1.080 RESID 35 (N): 1.170 -0.664 ----- 1.274 -1.283 0.686 RESID 36 (L): -3.529 ----- ----- 3.133 -0.480 -0.331 RESID 37 (K): -1.681 0.716 ----- 0.858 1.376 1.102 RESID 38 (L): -6.510 0.753 ----- -0.692 1.653 0.098 RESID 39 (T): -1.415 0.399 ----- 1.572 -0.359 1.087 RESID 40 (I): 6.967 -0.163 ----- 2.907 -0.698 -0.588 RESID 41 (T): 2.094 -0.089 ----- 0.731 0.088 0.358 RESID 42 (Q): 2.915 ----- ----- -2.424 0.612 0.402 RESID 43 (E): 2.999 -0.092 ----- -1.042 0.178 0.353 RESID 44 (G): 3.473 ----- ----- 1.477 ----- 0.833 RESID 45 (N): 6.167 0.401 ----- -0.541 0.824 0.395 RESID 46 (K): 0.675 0.336 ----- 0.761 0.030 0.338 RESID 47 (F): 6.842 -0.491 ----- 1.115 0.673 0.132 RESID 48 (T): -2.921 0.175 ----- 0.349 0.784 -0.267 RESID 49 (V): 6.841 -0.185 ----- 1.889 0.920 1.166 RESID 50 (K): 0.707 0.466 ----- 0.704 -1.096 0.346 RESID 51 (E): -0.488 -0.049 ----- -0.095 0.334 0.929 RESID 52 (S): -2.021 ----- ----- -1.577 0.445 0.511 RESID 53 (S): -1.442 ----- ----- 0.098 1.845 1.006 RESID 54 (A): -3.603 -0.544 ----- 0.508 -0.484 0.092 RESID 55 (F): -5.106 ----- ----- ----- ----- 0.328 RESID 57 (N): 1.254 0.983 ----- -0.027 1.241 0.036 RESID 58 (I): -3.390 0.405 ----- -0.471 1.105 0.638 RESID 59 (E): -0.370 0.522 ----- 4.579 0.832 0.285 RESID 60 (V): 9.874 0.126 ----- 0.649 -0.403 0.353 RESID 61 (V): 2.838 0.963 ----- -1.849 2.102 -0.004 RESID 62 (F): -4.198 0.300 ----- -0.462 -1.998 -0.830 RESID 63 (E): -3.404 0.688 ----- -1.500 -0.995 0.713 RESID 64 (L): -1.288 -0.105 ----- 1.473 0.646 0.468 RESID 65 (G): -4.871 ----- ----- 1.369 ----- 0.868 RESID 66 (V): 3.282 -0.123 ----- 3.149 -2.177 0.202 RESID 67 (T): 11.081 -0.461 ----- 2.058 -0.386 0.576 RESID 68 (F): 2.197 0.491 ----- -0.320 1.003 0.889 RESID 69 (N): -5.004 0.577 ----- -1.049 0.849 -0.084 RESID 70 (Y): -0.961 ----- ----- ----- ----- 0.525 RESID 73 (A): ----- -0.239 ----- -1.219 -0.708 ----- RESID 74 (D): -5.244 ----- ----- -3.651 -1.631 0.391 RESID 75 (G): 3.794 ----- ----- -0.942 ----- -0.425 RESID 76 (T): 5.349 ----- ----- 4.234 -2.304 0.075 RESID 77 (E): 5.594 ----- ----- 0.425 1.607 -0.183 RESID 78 (L): 1.243 0.249 ----- -0.980 0.084 1.222 RESID 79 (R): ----- 0.257 ----- -0.375 0.651 ----- RESID 80 (G): 2.803 ----- ----- 1.987 ----- 0.992 RESID 81 (T): -6.194 -0.464 ----- -2.778 1.432 -1.385 RESID 82 (W): -6.986 0.261 ----- 0.210 2.095 0.831 RESID 83 (S): -2.137 0.661 ----- 0.492 -0.096 0.374 RESID 84 (L): 0.742 0.319 ----- 0.451 -0.096 0.194 RESID 85 (E): 2.845 0.001 ----- 0.080 0.889 0.117 RESID 86 (G): 0.726 ----- ----- 0.966 ----- 0.193 RESID 87 (N): -1.069 -0.236 ----- 0.260 -0.994 0.002 RESID 88 (K): -0.146 0.046 ----- 1.064 -0.291 0.472 RESID 89 (L): 6.253 -0.191 ----- -0.107 -0.771 0.716 RESID 90 (I): 5.529 0.049 ----- 0.546 -1.427 0.691 RESID 91 (G): 8.333 ----- ----- 1.576 ----- 1.112 RESID 92 (K): 7.644 -0.417 ----- 0.186 -1.631 -0.278 RESID 93 (F): -0.882 0.142 ----- -0.618 2.514 -0.607 RESID 94 (K): 0.737 -0.401 ----- 0.418 0.058 0.662 RESID 95 (R): -4.009 0.090 ----- -1.040 0.470 0.096 RESID 96 (T): -1.231 -0.095 ----- -1.486 -0.204 0.252 RESID 97 (D): -0.808 -0.100 ----- -0.236 -2.376 0.293 RESID 98 (N): 2.016 -0.010 ----- -1.440 -0.199 0.690 RESID 99 (G): -1.635 ----- ----- 0.093 ----- -0.484 RESID 100 (N): 0.744 -0.014 ----- 0.578 -0.595 0.579 RESID 101 (E): -1.585 0.229 ----- 0.275 0.663 0.139 RESID 102 (L): -2.264 -0.210 ----- 1.154 -0.112 0.233 RESID 103 (N): -1.511 0.446 ----- 0.015 0.230 -1.108 RESID 104 (T): 4.801 0.785 ----- -2.152 -0.306 0.193 RESID 105 (V): ----- 1.123 ----- -0.178 2.297 ----- RESID 106 (R): -3.203 ----- ----- 0.058 1.508 1.304 RESID 107 (E): -2.542 0.125 ----- 0.831 0.477 0.599 RESID 108 (I): 1.592 0.520 ----- -0.673 0.703 0.014 RESID 109 (I): 0.578 0.138 ----- 0.572 0.427 0.927 RESID 110 (G): 1.859 ----- ----- 1.207 ----- 0.587 RESID 111 (D): -1.205 -0.083 ----- -0.189 0.367 0.135 RESID 112 (E): 1.711 0.334 ----- 1.215 -0.838 -0.254 RESID 113 (L): 3.080 -0.604 ----- 0.412 -2.444 -0.529 RESID 114 (V): 2.795 -0.036 ----- 1.768 -0.787 1.066 RESID 115 (Q): 1.332 0.485 ----- 0.472 -2.073 0.367 RESID 116 (T): 2.407 -0.028 ----- 0.239 0.373 0.745 RESID 117 (Y): -0.625 -0.713 ----- 0.105 0.414 -0.216 RESID 118 (V): 0.860 0.477 ----- 0.910 -1.119 -0.439 RESID 119 (Y): -0.613 -0.463 ----- 1.293 2.990 -0.319 RESID 120 (E): -1.980 -0.232 ----- -1.584 0.982 0.751 RESID 121 (G): -6.207 ----- ----- -0.594 ----- -0.002 RESID 122 (V): 1.893 0.053 ----- -0.436 0.295 0.510 RESID 123 (E): 0.687 0.516 ----- -1.981 -0.325 -0.283 RESID 124 (A): -2.747 0.229 ----- 0.418 2.262 0.240 RESID 125 (K): -6.964 0.225 ----- 1.145 1.993 0.142 RESID 126 (R): -0.461 -0.004 ----- 0.935 0.492 0.138 RESID 127 (I): -3.080 0.105 ----- 2.329 2.288 0.542 RESID 128 (F): -0.528 0.339 ----- -0.260 -0.695 0.945 RESID 129 (K): -2.487 1.112 ----- 0.835 1.237 1.855 RESID 130 (K): 3.977 -0.211 ----- 3.098 -1.132 0.989 DATA CS_STAT_INFO N RMS: 3.574 ppm Count: 123 Average Difference: -0.252 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 126 Average Difference: -0.070 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 124 Average Difference: -0.299 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 114 Average Difference: -0.282 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 123 Average Difference: -0.252 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 120.229 -7.162 RESID 2 (F): HA 4.440 4.440 4.579 -0.139 RESID 2 (F): CA 59.610 59.610 58.104 1.506 RESID 2 (F): CB 39.760 39.760 39.507 0.253 RESID 2 (F): H 8.270 8.270 8.181 0.089 RESID 3 (D): N 118.589 118.589 119.642 -1.053 RESID 3 (D): HA 4.890 4.890 4.291 0.599 RESID 3 (D): CA 55.030 55.030 55.666 -0.636 RESID 3 (D): CB 39.460 39.460 40.061 -0.601 RESID 3 (D): H 7.554 7.554 8.366 -0.812 RESID 4 (S): N 120.654 120.654 119.264 1.390 RESID 4 (S): HA 4.250 4.250 4.665 -0.415 RESID 4 (S): CA 59.530 59.530 58.363 1.167 RESID 4 (S): CB 65.300 65.300 65.889 -0.589 RESID 4 (S): H 8.250 8.250 7.611 0.639 RESID 5 (T): N 115.812 115.812 119.786 -3.974 RESID 5 (T): HA 5.160 5.160 4.616 0.544 RESID 5 (T): CA 63.480 63.480 62.873 0.607 RESID 5 (T): CB 69.630 69.630 68.876 0.754 RESID 5 (T): H 8.041 8.041 8.808 -0.767 RESID 6 (W): N 128.256 128.256 128.503 -0.247 RESID 6 (W): HA 5.240 5.240 5.346 -0.106 RESID 6 (W): CA 55.770 55.770 55.271 0.499 RESID 6 (W): CB 32.800 32.800 31.348 1.452 RESID 6 (W): H 9.514 9.514 9.326 0.188 RESID 7 (K): N 122.895 122.895 122.226 0.669 RESID 7 (K): HA 5.490 5.490 4.980 0.510 RESID 7 (K): CA 54.680 54.680 54.801 -0.121 RESID 7 (K): CB 35.840 35.840 35.352 0.488 RESID 7 (K): H 9.954 9.954 8.880 1.074 RESID 8 (V): N 128.078 128.078 125.411 2.667 RESID 8 (V): HA 3.280 3.280 4.156 -0.876 RESID 8 (V): CA 64.810 64.810 63.519 1.292 RESID 8 (V): CB 31.790 31.790 33.214 -1.424 RESID 8 (V): H 8.780 8.780 8.096 0.684 RESID 9 (D): N 127.565 127.565 128.400 -0.835 RESID 9 (D): HA 4.930 4.930 4.653 0.277 RESID 9 (D): CA 55.750 55.750 56.342 -0.592 RESID 9 (D): CB 46.830 46.830 42.542 4.288 RESID 9 (D): H 9.712 9.712 8.360 1.352 RESID 10 (R): N 112.578 112.578 114.896 -2.318 RESID 10 (R): HA 4.740 4.740 4.656 0.084 RESID 10 (R): CA 55.200 55.200 55.252 -0.052 RESID 10 (R): CB 31.470 31.470 32.818 -1.348 RESID 10 (R): H 7.823 7.823 7.529 0.294 RESID 11 (S): N 113.123 113.123 115.182 -2.059 RESID 11 (S): HA 5.270 5.270 4.929 0.341 RESID 11 (S): CA 57.490 57.490 57.710 -0.220 RESID 11 (S): CB 66.620 66.620 65.971 0.649 RESID 11 (S): H 8.602 8.602 8.531 0.071 RESID 12 (E): N 121.867 121.867 124.629 -2.762 RESID 12 (E): HA 4.760 4.760 4.663 0.097 RESID 12 (E): CA 55.420 55.420 55.059 0.361 RESID 12 (E): CB 33.060 33.060 31.058 2.002 RESID 12 (E): H 9.447 9.447 9.090 0.357 RESID 13 (N): N 121.822 121.822 119.717 2.105 RESID 13 (N): HA 4.720 4.720 4.416 0.304 RESID 13 (N): CA 54.200 54.200 55.200 -1.000 RESID 13 (N): CB 39.870 39.870 37.364 2.506 RESID 13 (N): H 9.350 9.350 9.231 0.119 RESID 14 (Y): N 120.082 120.082 119.506 0.576 RESID 14 (Y): HA 4.290 4.290 3.923 0.367 RESID 14 (Y): CA 60.700 60.700 60.610 0.090 RESID 14 (Y): CB 39.620 39.620 38.156 1.464 RESID 14 (Y): H 8.357 8.357 8.478 -0.121 RESID 15 (D): N 118.245 118.245 119.036 -0.791 RESID 15 (D): HA 4.060 4.060 4.374 -0.314 RESID 15 (D): CA 58.620 58.620 57.958 0.662 RESID 15 (D): CB 41.140 41.140 40.318 0.822 RESID 15 (D): H 8.562 8.562 8.764 -0.202 RESID 16 (K): N 118.806 118.806 119.055 -0.249 RESID 16 (K): HA 4.050 4.050 4.143 -0.093 RESID 16 (K): CA 58.610 58.610 59.526 -0.916 RESID 16 (K): CB 31.550 31.550 32.370 -0.820 RESID 16 (K): H 7.801 7.801 8.371 -0.570 RESID 17 (F): N 120.733 120.733 117.318 3.415 RESID 17 (F): HA 4.020 4.020 4.356 -0.336 RESID 17 (F): CA 61.620 61.620 61.013 0.607 RESID 17 (F): CB 40.250 40.250 38.356 1.894 RESID 17 (F): H 7.543 7.543 8.215 -0.672 RESID 18 (M): N 117.590 117.590 117.796 -0.206 RESID 18 (M): HA 3.210 3.210 4.246 -1.036 RESID 18 (M): CA 59.860 59.860 57.097 2.763 RESID 18 (M): CB 34.110 34.110 31.470 2.640 RESID 18 (M): H 8.063 8.063 7.695 0.368 RESID 19 (E): N 120.480 120.480 121.525 -1.045 RESID 19 (E): HA 3.830 3.830 4.124 -0.294 RESID 19 (E): CA 60.040 60.040 59.010 1.030 RESID 19 (E): CB 29.790 29.790 29.655 0.135 RESID 19 (E): H 8.430 8.430 8.654 -0.224 RESID 20 (K): N 122.631 122.631 119.035 3.596 RESID 20 (K): HA 4.070 4.070 4.159 -0.089 RESID 20 (K): CA 57.400 57.400 58.667 -1.267 RESID 20 (K): CB 31.940 31.940 32.734 -0.794 RESID 20 (K): H 8.080 8.080 8.278 -0.198 RESID 21 (M): N 114.794 114.794 114.853 -0.059 RESID 21 (M): HA 3.810 3.810 4.365 -0.555 RESID 21 (M): CA 56.310 56.310 56.215 0.095 RESID 21 (M): CB 32.729 32.729 33.457 -0.728 RESID 21 (M): H 7.554 7.554 7.563 -0.009 RESID 22 (G): N 107.423 107.423 106.942 0.481 RESID 22 (G): CA 45.310 45.310 44.952 0.358 RESID 22 (G): H 7.718 7.718 7.968 -0.250 RESID 23 (V): N 121.380 121.380 120.796 0.584 RESID 23 (V): HA 3.770 3.770 3.922 -0.152 RESID 23 (V): CA 62.650 62.650 61.943 0.707 RESID 23 (V): CB 32.060 32.060 31.964 0.096 RESID 23 (V): H 7.491 7.491 7.997 -0.506 RESID 24 (N): N 127.861 127.861 124.278 3.583 RESID 24 (N): HA 4.430 4.430 4.425 0.005 RESID 24 (N): CA 54.090 54.090 54.386 -0.296 RESID 24 (N): CB 39.330 39.330 39.497 -0.167 RESID 24 (N): H 8.780 8.780 8.633 0.147 RESID 25 (I): N 121.002 121.002 121.139 -0.137 RESID 25 (I): HA 3.660 3.660 4.012 -0.352 RESID 25 (I): CA 65.350 65.350 62.368 2.982 RESID 25 (I): CB 38.910 38.910 38.521 0.389 RESID 25 (I): H 8.494 8.494 8.532 -0.038 RESID 26 (V): N 121.014 121.014 119.919 1.095 RESID 26 (V): HA 3.680 3.680 3.579 0.101 RESID 26 (V): CA 66.080 66.080 67.125 -1.045 RESID 26 (V): CB 31.930 31.930 30.969 0.961 RESID 26 (V): H 7.569 7.569 7.576 -0.007 RESID 27 (K): N 118.674 118.674 117.303 1.371 RESID 27 (K): HA 4.140 4.140 4.159 -0.019 RESID 27 (K): CA 58.240 58.240 58.794 -0.554 RESID 27 (K): CB 32.610 32.610 31.929 0.681 RESID 27 (K): H 7.729 7.729 8.150 -0.421 RESID 28 (R): N 119.667 119.667 120.334 -0.667 RESID 28 (R): HA 3.740 3.740 4.060 -0.320 RESID 28 (R): CA 60.040 60.040 57.749 2.291 RESID 28 (R): CB 30.760 30.760 29.685 1.075 RESID 28 (R): H 8.418 8.418 7.534 0.884 RESID 29 (K): N 118.502 118.502 119.636 -1.134 RESID 29 (K): HA 4.040 4.040 3.931 0.109 RESID 29 (K): CA 59.460 59.460 59.356 0.104 RESID 29 (K): CB 32.440 32.440 31.890 0.550 RESID 29 (K): H 7.611 7.611 8.215 -0.604 RESID 30 (L): N 119.200 119.200 115.566 3.634 RESID 30 (L): HA 4.170 4.170 4.438 -0.268 RESID 30 (L): CA 57.560 57.560 55.925 1.635 RESID 30 (L): CB 42.320 42.320 42.225 0.095 RESID 30 (L): H 7.292 7.292 7.592 -0.300 RESID 31 (A): N 120.380 120.380 120.545 -0.165 RESID 31 (A): HA 4.080 4.080 4.068 0.012 RESID 31 (A): CA 54.370 54.370 53.496 0.874 RESID 31 (A): CB 19.300 19.300 18.367 0.933 RESID 31 (A): H 8.257 8.257 7.520 0.737 RESID 32 (A): N 117.152 117.152 120.114 -2.962 RESID 32 (A): HA 4.130 4.130 3.438 0.692 RESID 32 (A): CA 54.060 54.060 53.998 0.062 RESID 32 (A): CB 18.710 18.710 18.475 0.235 RESID 32 (A): H 7.320 7.320 7.756 -0.436 RESID 33 (H): N 115.869 115.869 108.431 7.438 RESID 33 (H): HA 5.000 5.000 4.561 0.439 RESID 33 (H): CA 54.200 54.200 56.229 -2.029 RESID 33 (H): CB 28.310 28.310 29.126 -0.816 RESID 33 (H): H 7.675 7.675 7.293 0.382 RESID 34 (D): N 117.892 117.892 122.453 -4.561 RESID 34 (D): HA 4.200 4.200 4.580 -0.380 RESID 34 (D): CA 54.450 54.450 56.496 -2.046 RESID 34 (D): CB 40.740 40.740 41.204 -0.464 RESID 34 (D): H 7.430 7.430 8.547 -1.117 RESID 35 (N): N 118.996 118.996 118.470 0.526 RESID 35 (N): HA 4.310 4.310 4.856 -0.546 RESID 35 (N): CA 53.650 53.650 51.804 1.846 RESID 35 (N): CB 37.760 37.760 37.858 -0.098 RESID 35 (N): H 9.086 9.086 8.010 1.076 RESID 36 (L): N 118.708 118.708 121.934 -3.226 RESID 36 (L): CA 57.330 57.330 54.290 3.040 RESID 36 (L): CB 42.810 42.810 45.973 -3.163 RESID 36 (L): H 6.914 6.914 7.965 -1.051 RESID 37 (K): N 126.148 126.148 125.693 0.455 RESID 37 (K): HA 5.650 5.650 4.925 0.725 RESID 37 (K): CA 55.170 55.170 54.690 0.480 RESID 37 (K): CB 36.200 36.200 35.390 0.810 RESID 37 (K): H 9.246 9.246 8.297 0.949 RESID 38 (L): N 122.300 122.300 128.203 -5.903 RESID 38 (L): HA 5.550 5.550 4.761 0.789 RESID 38 (L): CA 52.870 52.870 53.502 -0.632 RESID 38 (L): CB 46.720 46.720 45.543 1.177 RESID 38 (L): H 9.324 9.324 9.139 0.185 RESID 39 (T): N 120.586 120.586 120.352 0.234 RESID 39 (T): HA 5.280 5.280 5.073 0.207 RESID 39 (T): CA 62.950 62.950 61.079 1.871 RESID 39 (T): CB 70.590 70.590 71.794 -1.204 RESID 39 (T): H 9.191 9.191 8.172 1.019 RESID 40 (I): N 128.371 128.371 121.259 7.112 RESID 40 (I): HA 4.860 4.860 4.562 0.298 RESID 40 (I): CA 61.570 61.570 60.249 1.321 RESID 40 (I): CB 40.060 40.060 41.951 -1.891 RESID 40 (I): H 8.531 8.531 8.605 -0.074 RESID 41 (T): N 120.285 120.285 117.228 3.057 RESID 41 (T): HA 4.510 4.510 5.033 -0.523 RESID 41 (T): CA 60.930 60.930 60.122 0.808 RESID 41 (T): CB 71.450 71.450 71.397 0.052 RESID 41 (T): H 8.624 8.624 7.655 0.969 RESID 42 (Q): N 126.369 126.369 120.662 5.707 RESID 42 (Q): CA 54.400 54.400 55.068 -0.668 RESID 42 (Q): CB 30.560 30.560 30.338 0.222 RESID 42 (Q): H 9.050 9.050 8.358 0.692 RESID 43 (E): N 128.036 128.036 124.564 3.472 RESID 43 (E): HA 4.400 4.400 4.477 -0.077 RESID 43 (E): CA 55.020 55.020 56.614 -1.595 RESID 43 (E): CB 31.630 31.630 31.821 -0.191 RESID 43 (E): H 8.807 8.807 8.592 0.215 RESID 44 (G): N 117.000 117.000 114.279 2.721 RESID 44 (G): CA 47.460 47.460 45.743 1.717 RESID 44 (G): H 9.060 9.060 8.348 0.712 RESID 45 (N): N 124.910 124.910 119.604 5.306 RESID 45 (N): HA 4.830 4.830 4.704 0.126 RESID 45 (N): CA 53.040 53.040 53.313 -0.273 RESID 45 (N): CB 39.050 39.050 38.543 0.507 RESID 45 (N): H 8.769 8.769 8.611 0.158 RESID 46 (K): N 120.293 120.293 120.380 -0.087 RESID 46 (K): HA 4.890 4.890 5.047 -0.157 RESID 46 (K): CA 55.760 55.760 55.553 0.207 RESID 46 (K): CB 34.610 34.610 35.190 -0.580 RESID 46 (K): H 7.873 7.873 7.838 0.035 RESID 47 (F): N 127.531 127.531 120.247 7.284 RESID 47 (F): HA 4.700 4.700 4.979 -0.279 RESID 47 (F): CA 56.450 56.450 54.160 2.289 RESID 47 (F): CB 43.050 43.050 43.164 -0.114 RESID 47 (F): H 9.130 9.130 9.026 0.104 RESID 48 (T): N 115.162 115.162 117.804 -2.642 RESID 48 (T): HA 4.770 4.770 4.508 0.262 RESID 48 (T): CA 62.090 62.090 61.664 0.426 RESID 48 (T): CB 70.280 70.280 70.129 0.151 RESID 48 (T): H 8.318 8.318 8.166 0.152 RESID 49 (V): N 127.272 127.272 123.560 3.712 RESID 49 (V): HA 4.840 4.840 4.569 0.271 RESID 49 (V): CA 61.110 61.110 60.015 1.095 RESID 49 (V): CB 34.330 34.330 32.419 1.911 RESID 49 (V): H 9.580 9.580 7.889 1.691 RESID 50 (K): N 127.439 127.439 127.689 -0.250 RESID 50 (K): HA 4.993 4.993 4.550 0.443 RESID 50 (K): CA 55.500 55.500 55.214 0.286 RESID 50 (K): CB 33.320 33.320 34.020 -0.700 RESID 50 (K): H 9.175 9.175 8.674 0.501 RESID 51 (E): N 128.140 128.140 126.867 1.273 RESID 51 (E): HA 5.090 5.090 5.394 -0.304 RESID 51 (E): CA 55.160 55.160 55.691 -0.531 RESID 51 (E): CB 31.450 31.450 32.052 -0.602 RESID 51 (E): H 9.173 9.173 8.472 0.701 RESID 52 (S): N 120.997 120.997 119.635 1.362 RESID 52 (S): CA 56.630 56.630 56.974 -0.344 RESID 52 (S): CB 65.290 65.290 65.604 -0.314 RESID 52 (S): H 9.015 9.015 8.453 0.562 RESID 53 (S): N 117.567 117.567 119.459 -1.892 RESID 53 (S): CA 56.780 56.780 57.667 -0.887 RESID 53 (S): CB 68.320 68.320 65.964 2.356 RESID 53 (S): H 9.013 9.013 8.053 0.960 RESID 54 (A): N 119.830 119.830 127.283 -7.453 RESID 54 (A): HA 4.030 4.030 3.946 0.084 RESID 54 (A): CA 54.030 54.030 54.747 -0.717 RESID 54 (A): CB 18.380 18.380 18.037 0.343 RESID 54 (A): H 9.009 9.009 8.652 0.357 RESID 55 (F): N 112.640 112.640 119.141 -6.501 RESID 55 (F): H 8.050 8.050 8.186 -0.136 RESID 57 (N): N 119.170 119.170 116.835 2.335 RESID 57 (N): HA 5.840 5.840 4.989 0.851 RESID 57 (N): CA 53.190 53.190 52.323 0.867 RESID 57 (N): CB 40.990 40.990 40.814 0.176 RESID 57 (N): H 8.487 8.487 8.410 0.077 RESID 58 (I): N 117.653 117.653 119.495 -1.842 RESID 58 (I): HA 4.860 4.860 4.533 0.327 RESID 58 (I): CA 60.150 60.150 60.271 -0.121 RESID 58 (I): CB 43.590 43.590 42.485 1.105 RESID 58 (I): H 8.803 8.803 8.656 0.147 RESID 59 (E): N 123.376 123.376 124.371 -0.995 RESID 59 (E): HA 5.260 5.260 4.892 0.368 RESID 59 (E): CA 60.170 60.170 55.628 4.542 RESID 59 (E): CB 32.900 32.900 33.616 -0.716 RESID 59 (E): H 8.519 8.519 8.380 0.139 RESID 60 (V): N 127.157 127.157 122.017 5.140 RESID 60 (V): HA 4.460 4.460 3.963 0.497 RESID 60 (V): CA 61.730 61.730 61.850 -0.120 RESID 60 (V): CB 35.030 35.030 33.864 1.166 RESID 60 (V): H 9.227 9.227 8.843 0.384 RESID 61 (V): N 125.109 125.109 127.812 -2.703 RESID 61 (V): HA 5.160 5.160 3.692 1.468 RESID 61 (V): CA 60.350 60.350 63.580 -3.230 RESID 61 (V): CB 34.600 34.600 32.079 2.521 RESID 61 (V): H 8.179 8.179 8.076 0.103 RESID 62 (F): N 121.713 121.713 122.766 -1.053 RESID 62 (F): HA 4.840 4.840 4.731 0.109 RESID 62 (F): CA 55.320 55.320 56.462 -1.142 RESID 62 (F): CB 41.060 41.060 43.089 -2.029 RESID 62 (F): H 8.432 8.432 8.920 -0.488 RESID 63 (E): N 119.775 119.775 120.449 -0.674 RESID 63 (E): HA 5.330 5.330 4.739 0.591 RESID 63 (E): CA 53.700 53.700 54.460 -0.760 RESID 63 (E): CB 32.720 32.720 33.939 -1.219 RESID 63 (E): H 9.386 9.386 8.813 0.573 RESID 64 (L): N 124.568 124.568 124.340 0.228 RESID 64 (L): HA 4.530 4.530 4.351 0.179 RESID 64 (L): CA 56.770 56.770 55.579 1.191 RESID 64 (L): CB 41.390 41.390 41.011 0.379 RESID 64 (L): H 8.834 8.834 8.549 0.285 RESID 65 (G): N 108.336 108.336 113.215 -4.879 RESID 65 (G): CA 46.210 46.210 44.753 1.457 RESID 65 (G): H 9.299 9.299 9.334 -0.035 RESID 66 (V): N 121.972 121.972 119.849 2.123 RESID 66 (V): HA 4.380 4.380 4.435 -0.055 RESID 66 (V): CA 62.660 62.660 60.530 2.130 RESID 66 (V): CB 32.900 32.900 34.592 -1.692 RESID 66 (V): H 7.905 7.905 7.529 0.376 RESID 67 (T): N 129.168 129.168 121.438 7.730 RESID 67 (T): HA 4.390 4.390 4.327 0.063 RESID 67 (T): CA 64.580 64.580 64.312 0.268 RESID 67 (T): CB 69.140 69.140 69.447 -0.307 RESID 67 (T): H 8.784 8.784 8.516 0.268 RESID 68 (F): N 126.387 126.387 123.571 2.816 RESID 68 (F): HA 5.120 5.120 4.431 0.689 RESID 68 (F): CA 56.240 56.240 57.800 -1.560 RESID 68 (F): CB 41.980 41.980 40.290 1.690 RESID 68 (F): H 9.687 9.687 8.547 1.140 RESID 69 (N): N 116.298 116.298 119.806 -3.508 RESID 69 (N): HA 5.340 5.340 5.115 0.225 RESID 69 (N): CA 51.630 51.630 53.350 -1.720 RESID 69 (N): CB 40.640 40.640 42.050 -1.410 RESID 69 (N): H 8.370 8.370 8.927 -0.557 RESID 70 (Y): N 120.913 120.913 120.809 0.104 RESID 70 (Y): H 8.655 8.655 8.186 0.469 RESID 73 (A): HA 3.760 3.760 4.184 -0.424 RESID 73 (A): CA 53.600 53.600 54.404 -0.804 RESID 73 (A): CB 17.960 17.960 18.996 -1.036 RESID 74 (D): N 113.641 113.641 118.066 -4.425 RESID 74 (D): CA 52.960 52.960 53.958 -0.998 RESID 74 (D): CB 39.210 39.210 41.019 -1.809 RESID 74 (D): H 8.575 8.575 8.070 0.505 RESID 75 (G): N 107.874 107.874 108.017 -0.143 RESID 75 (G): CA 44.800 44.800 46.472 -1.672 RESID 75 (G): H 7.745 7.745 8.340 -0.595 RESID 76 (T): N 119.192 119.192 115.333 3.859 RESID 76 (T): CA 64.980 64.980 62.178 2.802 RESID 76 (T): CB 68.240 68.240 70.371 -2.131 RESID 76 (T): H 7.724 7.724 7.646 0.078 RESID 77 (E): N 128.678 128.678 121.977 6.701 RESID 77 (E): CA 56.450 56.450 57.062 -0.612 RESID 77 (E): CB 31.500 31.500 29.093 2.407 RESID 77 (E): H 8.468 8.468 8.392 0.076 RESID 78 (L): N 124.431 124.431 125.753 -1.322 RESID 78 (L): HA 5.130 5.130 5.026 0.104 RESID 78 (L): CA 53.230 53.230 53.987 -0.757 RESID 78 (L): CB 45.400 45.400 44.819 0.581 RESID 78 (L): H 8.875 8.875 7.646 1.229 RESID 79 (R): HA 5.390 5.390 5.304 0.086 RESID 79 (R): CA 54.560 54.560 54.941 -0.381 RESID 79 (R): CB 33.860 33.860 33.109 0.750 RESID 80 (G): N 115.450 115.450 111.348 4.102 RESID 80 (G): CA 46.730 46.730 45.596 1.134 RESID 80 (G): H 9.026 9.026 8.598 0.428 RESID 81 (T): N 106.379 106.379 111.767 -5.388 RESID 81 (T): HA 4.680 4.680 4.787 -0.107 RESID 81 (T): CA 59.010 59.010 60.997 -1.987 RESID 81 (T): CB 73.140 73.140 71.300 1.840 RESID 81 (T): H 6.937 6.937 8.072 -1.135 RESID 82 (W): N 120.025 120.025 120.779 -0.754 RESID 82 (W): HA 5.350 5.350 4.829 0.521 RESID 82 (W): CA 56.400 56.400 57.067 -0.667 RESID 82 (W): CB 33.630 33.630 32.533 1.097 RESID 82 (W): H 9.126 9.126 8.006 1.120 RESID 83 (S): N 115.180 115.180 119.322 -4.142 RESID 83 (S): HA 5.490 5.490 4.530 0.960 RESID 83 (S): CA 57.080 57.080 56.367 0.714 RESID 83 (S): CB 65.680 65.680 65.714 -0.034 RESID 83 (S): H 9.045 9.045 8.577 0.468 RESID 84 (L): N 125.420 125.420 124.660 0.760 RESID 84 (L): HA 5.200 5.200 4.390 0.810 RESID 84 (L): CA 54.600 54.600 54.203 0.397 RESID 84 (L): CB 45.130 45.130 44.556 0.574 RESID 84 (L): H 8.889 8.889 8.319 0.570 RESID 85 (E): N 127.397 127.397 125.394 2.003 RESID 85 (E): HA 4.610 4.610 4.516 0.094 RESID 85 (E): CA 55.310 55.310 55.486 -0.176 RESID 85 (E): CB 31.470 31.470 30.824 0.646 RESID 85 (E): H 8.964 8.964 8.904 0.060 RESID 86 (G): N 117.395 117.395 117.058 0.337 RESID 86 (G): CA 47.580 47.580 47.058 0.522 RESID 86 (G): H 9.039 9.039 8.785 0.254 RESID 87 (N): N 122.457 122.457 123.082 -0.625 RESID 87 (N): HA 4.820 4.820 4.811 0.009 RESID 87 (N): CA 53.170 53.170 52.938 0.232 RESID 87 (N): CB 38.800 38.800 39.412 -0.612 RESID 87 (N): H 8.765 8.765 8.760 0.005 RESID 88 (K): N 117.971 117.971 118.428 -0.457 RESID 88 (K): HA 4.960 4.960 5.054 -0.094 RESID 88 (K): CA 56.000 56.000 55.312 0.688 RESID 88 (K): CB 35.580 35.580 36.995 -1.415 RESID 88 (K): H 7.986 7.986 7.630 0.356 RESID 89 (L): N 122.876 122.876 118.982 3.894 RESID 89 (L): HA 5.010 5.010 4.714 0.296 RESID 89 (L): CA 53.450 53.450 54.023 -0.573 RESID 89 (L): CB 43.856 43.856 43.574 0.282 RESID 89 (L): H 8.622 8.622 8.108 0.514 RESID 90 (I): N 124.780 124.780 121.927 2.853 RESID 90 (I): HA 4.600 4.600 4.759 -0.159 RESID 90 (I): CA 60.250 60.250 57.851 2.399 RESID 90 (I): CB 38.760 38.760 38.087 0.673 RESID 90 (I): H 9.589 9.589 8.758 0.831 RESID 91 (G): N 121.700 121.700 112.422 9.278 RESID 91 (G): CA 44.680 44.680 43.925 0.755 RESID 91 (G): H 9.620 9.620 9.047 0.573 RESID 92 (K): N 127.600 127.600 117.800 9.800 RESID 92 (K): HA 4.710 4.710 5.074 -0.364 RESID 92 (K): CA 55.450 55.450 54.244 1.206 RESID 92 (K): CB 33.530 33.530 36.129 -2.599 RESID 92 (K): H 7.730 7.730 8.287 -0.557 RESID 93 (F): N 122.003 122.003 120.363 1.640 RESID 93 (F): HA 5.200 5.200 5.041 0.159 RESID 93 (F): CA 55.960 55.960 56.577 -0.617 RESID 93 (F): CB 44.350 44.350 44.275 0.075 RESID 93 (F): H 8.443 8.443 8.988 -0.545 RESID 94 (K): N 119.319 119.319 119.079 0.240 RESID 94 (K): HA 5.050 5.050 5.534 -0.484 RESID 94 (K): CA 55.150 55.150 55.035 0.116 RESID 94 (K): CB 36.180 36.180 35.642 0.538 RESID 94 (K): H 8.803 8.803 8.668 0.135 RESID 95 (R): N 122.142 122.142 126.427 -4.285 RESID 95 (R): HA 4.760 4.760 5.075 -0.315 RESID 95 (R): CA 56.030 56.030 56.309 -0.279 RESID 95 (R): CB 31.720 31.720 31.270 0.450 RESID 95 (R): H 8.738 8.738 8.506 0.232 RESID 96 (T): N 117.210 117.210 116.932 0.278 RESID 96 (T): HA 4.060 4.060 4.180 -0.120 RESID 96 (T): CA 64.140 64.140 64.447 -0.307 RESID 96 (T): CB 68.570 68.570 68.594 -0.024 RESID 96 (T): H 8.520 8.520 8.795 -0.275 RESID 97 (D): N 120.647 120.647 120.138 0.509 RESID 97 (D): HA 4.330 4.330 4.434 -0.104 RESID 97 (D): CA 56.200 56.200 56.139 0.061 RESID 97 (D): CB 38.860 38.860 41.125 -2.265 RESID 97 (D): H 8.932 8.932 8.549 0.383 RESID 98 (N): N 116.362 116.362 115.526 0.836 RESID 98 (N): HA 4.750 4.750 4.714 0.036 RESID 98 (N): CA 51.640 51.640 53.371 -1.731 RESID 98 (N): CB 39.340 39.340 39.275 0.065 RESID 98 (N): H 8.614 8.614 7.627 0.987 RESID 99 (G): N 107.794 107.794 109.283 -1.489 RESID 99 (G): CA 46.300 46.300 46.228 0.072 RESID 99 (G): H 7.811 7.811 8.314 -0.503 RESID 100 (N): N 118.972 118.972 119.496 -0.524 RESID 100 (N): HA 4.690 4.690 4.690 -0.000 RESID 100 (N): CA 53.210 53.210 53.170 0.040 RESID 100 (N): CB 38.970 38.970 40.071 -1.101 RESID 100 (N): H 8.416 8.416 7.991 0.425 RESID 101 (E): N 119.642 119.642 121.810 -2.168 RESID 101 (E): HA 4.790 4.790 4.313 0.477 RESID 101 (E): CA 57.020 57.020 57.520 -0.500 RESID 101 (E): CB 31.970 31.970 30.623 1.347 RESID 101 (E): H 8.730 8.730 8.460 0.270 RESID 102 (L): N 125.033 125.033 126.132 -1.099 RESID 102 (L): HA 5.200 5.200 5.472 -0.272 RESID 102 (L): CA 55.260 55.260 54.286 0.974 RESID 102 (L): CB 45.870 45.870 46.164 -0.294 RESID 102 (L): H 8.908 8.908 8.182 0.726 RESID 103 (N): N 123.919 123.919 126.137 -2.218 RESID 103 (N): HA 5.670 5.670 5.198 0.472 RESID 103 (N): CA 52.150 52.150 52.556 -0.406 RESID 103 (N): CB 41.970 41.970 41.517 0.453 RESID 103 (N): H 8.452 8.452 9.632 -1.180 RESID 104 (T): N 117.100 117.100 113.320 3.780 RESID 104 (T): HA 5.530 5.530 4.739 0.791 RESID 104 (T): CA 58.550 58.550 61.214 -2.664 RESID 104 (T): CB 70.450 70.450 70.640 -0.190 RESID 104 (T): H 9.050 9.050 8.866 0.184 RESID 105 (V): HA 5.290 5.290 4.269 1.021 RESID 105 (V): CA 61.070 61.070 60.999 0.071 RESID 105 (V): CB 36.290 36.290 33.942 2.348 RESID 106 (R): N 124.249 124.249 127.091 -2.842 RESID 106 (R): CA 54.890 54.890 54.859 0.031 RESID 106 (R): CB 33.890 33.890 31.348 2.542 RESID 106 (R): H 9.466 9.466 8.138 1.328 RESID 107 (E): N 120.784 120.784 124.847 -4.063 RESID 107 (E): HA 4.960 4.960 4.741 0.219 RESID 107 (E): CA 54.810 54.810 54.485 0.325 RESID 107 (E): CB 33.800 33.800 33.102 0.698 RESID 107 (E): H 8.605 8.605 8.088 0.517 RESID 108 (I): N 124.182 124.182 123.573 0.609 RESID 108 (I): HA 4.780 4.780 4.314 0.466 RESID 108 (I): CA 59.050 59.050 59.989 -0.939 RESID 108 (I): CB 36.670 36.670 36.419 0.251 RESID 108 (I): H 8.732 8.732 8.831 -0.099 RESID 109 (I): N 129.631 129.631 131.135 -1.504 RESID 109 (I): HA 4.250 4.250 4.061 0.189 RESID 109 (I): CA 61.100 61.100 58.648 2.452 RESID 109 (I): CB 39.290 39.290 36.077 3.213 RESID 109 (I): H 8.903 8.903 8.182 0.721 RESID 110 (G): N 119.473 119.473 115.909 3.564 RESID 110 (G): CA 47.690 47.690 45.768 1.922 RESID 110 (G): H 9.123 9.123 7.925 1.198 RESID 111 (D): N 123.998 123.998 126.317 -2.319 RESID 111 (D): HA 4.750 4.750 4.606 0.144 RESID 111 (D): CA 54.100 54.100 54.820 -0.720 RESID 111 (D): CB 41.490 41.490 41.107 0.383 RESID 111 (D): H 8.699 8.699 8.652 0.047 RESID 112 (E): N 118.194 118.194 116.140 2.054 RESID 112 (E): HA 5.150 5.150 4.568 0.582 RESID 112 (E): CA 55.560 55.560 54.495 1.065 RESID 112 (E): CB 33.200 33.200 33.268 -0.068 RESID 112 (E): H 7.924 7.924 7.452 0.472 RESID 113 (L): N 123.501 123.501 121.421 2.080 RESID 113 (L): HA 4.400 4.400 5.033 -0.633 RESID 113 (L): CA 54.140 54.140 53.981 0.159 RESID 113 (L): CB 42.180 42.180 45.710 -3.530 RESID 113 (L): H 7.851 7.851 8.380 -0.529 RESID 114 (V): N 127.898 127.898 125.800 2.098 RESID 114 (V): HA 4.520 4.520 4.649 -0.129 RESID 114 (V): CA 62.290 62.290 60.574 1.716 RESID 114 (V): CB 33.430 33.430 32.813 0.617 RESID 114 (V): H 9.357 9.357 8.659 0.698 RESID 115 (Q): N 130.218 130.218 129.486 0.732 RESID 115 (Q): HA 5.710 5.710 5.067 0.643 RESID 115 (Q): CA 53.930 53.930 53.807 0.123 RESID 115 (Q): CB 30.060 30.060 31.928 -1.868 RESID 115 (Q): H 9.552 9.552 9.319 0.233 RESID 116 (T): N 121.078 121.078 120.549 0.529 RESID 116 (T): HA 5.080 5.080 4.982 0.098 RESID 116 (T): CA 61.800 61.800 61.144 0.656 RESID 116 (T): CB 70.470 70.470 69.366 1.104 RESID 116 (T): H 8.832 8.832 8.051 0.781 RESID 117 (Y): N 125.712 125.712 125.604 0.108 RESID 117 (Y): HA 4.950 4.950 5.567 -0.617 RESID 117 (Y): CA 56.430 56.430 55.951 0.479 RESID 117 (Y): CB 42.110 42.110 41.633 0.477 RESID 117 (Y): H 9.440 9.440 9.582 -0.142 RESID 118 (V): N 120.314 120.314 119.446 0.868 RESID 118 (V): HA 5.350 5.350 5.097 0.253 RESID 118 (V): CA 62.170 62.170 61.118 1.052 RESID 118 (V): CB 34.810 34.810 35.610 -0.800 RESID 118 (V): H 9.026 9.026 9.404 -0.378 RESID 119 (Y): N 127.564 127.564 127.733 -0.169 RESID 119 (Y): HA 4.940 4.940 5.312 -0.372 RESID 119 (Y): CA 58.170 58.170 57.046 1.124 RESID 119 (Y): CB 43.490 43.490 40.814 2.676 RESID 119 (Y): H 9.041 9.041 9.268 -0.227 RESID 120 (E): N 125.533 125.533 128.762 -3.229 RESID 120 (E): HA 3.430 3.430 3.745 -0.315 RESID 120 (E): CA 56.140 56.140 57.408 -1.268 RESID 120 (E): CB 28.400 28.400 27.810 0.590 RESID 120 (E): H 9.509 9.509 8.613 0.896 RESID 121 (G): N 102.076 102.076 107.367 -5.291 RESID 121 (G): CA 45.480 45.480 45.718 -0.238 RESID 121 (G): H 8.374 8.374 8.418 -0.044 RESID 122 (V): N 123.797 123.797 121.169 2.628 RESID 122 (V): HA 4.190 4.190 4.317 -0.127 RESID 122 (V): CA 62.660 62.660 61.496 1.164 RESID 122 (V): CB 32.980 32.980 33.906 -0.926 RESID 122 (V): H 8.371 8.371 7.633 0.738 RESID 123 (E): N 126.257 126.257 126.372 -0.115 RESID 123 (E): HA 5.670 5.670 5.385 0.285 RESID 123 (E): CA 54.010 54.010 56.030 -2.020 RESID 123 (E): CB 32.850 32.850 33.030 -0.180 RESID 123 (E): H 8.511 8.511 8.952 -0.441 RESID 124 (A): N 126.354 126.354 128.648 -2.294 RESID 124 (A): HA 5.150 5.150 4.945 0.205 RESID 124 (A): CA 50.860 50.860 50.696 0.164 RESID 124 (A): CB 24.060 24.060 22.322 1.738 RESID 124 (A): H 9.258 9.258 9.072 0.186 RESID 125 (K): N 115.989 115.989 121.758 -5.769 RESID 125 (K): HA 5.760 5.760 5.523 0.237 RESID 125 (K): CA 55.130 55.130 54.431 0.699 RESID 125 (K): CB 38.130 38.130 36.663 1.467 RESID 125 (K): H 8.847 8.847 8.723 0.124 RESID 126 (R): N 120.557 120.557 121.406 -0.849 RESID 126 (R): HA 4.750 4.750 4.812 -0.062 RESID 126 (R): CA 56.940 56.940 55.633 1.307 RESID 126 (R): CB 34.040 34.040 33.663 0.377 RESID 126 (R): H 9.241 9.241 9.126 0.115 RESID 127 (I): N 122.970 122.970 126.191 -3.221 RESID 127 (I): HA 5.020 5.020 4.856 0.164 RESID 127 (I): CA 61.670 61.670 59.725 1.945 RESID 127 (I): CB 40.200 40.200 37.990 2.210 RESID 127 (I): H 8.785 8.785 8.425 0.360 RESID 128 (F): N 126.381 126.381 126.339 0.042 RESID 128 (F): HA 5.260 5.260 4.827 0.433 RESID 128 (F): CA 56.050 56.050 56.326 -0.276 RESID 128 (F): CB 42.730 42.730 43.336 -0.606 RESID 128 (F): H 10.070 10.070 8.443 1.627 RESID 129 (K): N 118.294 118.294 122.169 -3.875 RESID 129 (K): HA 5.310 5.310 4.210 1.100 RESID 129 (K): CA 54.740 54.740 53.636 1.104 RESID 129 (K): CB 37.070 37.070 37.326 -0.256 RESID 129 (K): H 8.866 8.866 7.516 1.350 RESID 130 (K): N 123.147 123.147 118.981 4.166 RESID 130 (K): HA 4.090 4.090 4.290 -0.200 RESID 130 (K): CA 57.790 57.790 54.305 3.485 RESID 130 (K): CB 33.020 33.020 33.963 -0.943 RESID 130 (K): H 9.057 9.057 8.089 0.968 N HA C CA CB H RESID 3 (D): -1.053 0.599 ----- -0.636 -0.601 -0.812 RESID 4 (S): 1.390 -0.415 ----- 1.167 -0.589 0.639 RESID 5 (T): -3.974 0.544 ----- 0.607 0.754 -0.767 RESID 6 (W): -0.247 -0.106 ----- 0.499 1.452 0.188 RESID 7 (K): 0.669 0.510 ----- -0.121 0.488 1.074 RESID 8 (V): 2.667 -0.876 ----- 1.292 -1.424 0.684 RESID 9 (D): -0.835 0.277 ----- -0.592 4.288 1.352 RESID 10 (R): -2.318 0.084 ----- -0.052 -1.348 0.294 RESID 11 (S): -2.059 0.341 ----- -0.220 0.649 0.071 RESID 12 (E): -2.762 0.097 ----- 0.361 2.002 0.357 RESID 13 (N): 2.105 0.304 ----- -1.000 2.506 0.119 RESID 14 (Y): 0.576 0.367 ----- 0.090 1.464 -0.121 RESID 15 (D): -0.791 -0.314 ----- 0.662 0.822 -0.202 RESID 16 (K): -0.249 -0.093 ----- -0.916 -0.820 -0.570 RESID 17 (F): 3.415 -0.336 ----- 0.607 1.894 -0.672 RESID 18 (M): -0.206 -1.036 ----- 2.763 2.640 0.368 RESID 19 (E): -1.045 -0.294 ----- 1.030 0.135 -0.224 RESID 20 (K): 3.596 -0.089 ----- -1.267 -0.794 -0.198 RESID 21 (M): -0.059 -0.555 ----- 0.095 -0.728 -0.009 RESID 22 (G): 0.481 ----- ----- 0.358 ----- -0.250 RESID 23 (V): 0.584 -0.152 ----- 0.707 0.096 -0.506 RESID 24 (N): 3.583 0.005 ----- -0.296 -0.167 0.147 RESID 25 (I): -0.137 -0.352 ----- 2.982 0.389 -0.038 RESID 26 (V): 1.095 0.101 ----- -1.045 0.961 -0.007 RESID 27 (K): 1.371 -0.019 ----- -0.554 0.681 -0.421 RESID 28 (R): -0.667 -0.320 ----- 2.291 1.075 0.884 RESID 29 (K): -1.134 0.109 ----- 0.104 0.550 -0.604 RESID 30 (L): 3.634 -0.268 ----- 1.635 0.095 -0.300 RESID 31 (A): -0.165 0.012 ----- 0.874 0.933 0.737 RESID 32 (A): -2.962 0.692 ----- 0.062 0.235 -0.436 RESID 33 (H): 7.438 0.439 ----- -2.029 -0.816 0.382 RESID 34 (D): -4.561 -0.380 ----- -2.046 -0.464 -1.117 RESID 35 (N): 0.526 -0.546 ----- 1.846 -0.098 1.076 RESID 36 (L): -3.226 ----- ----- 3.040 -3.163 -1.051 RESID 37 (K): 0.455 0.725 ----- 0.480 0.810 0.949 RESID 38 (L): -5.903 0.789 ----- -0.632 1.177 0.185 RESID 39 (T): 0.234 0.207 ----- 1.871 -1.204 1.019 RESID 40 (I): 7.112 0.298 ----- 1.321 -1.891 -0.074 RESID 41 (T): 3.057 -0.523 ----- 0.808 0.052 0.969 RESID 42 (Q): 5.707 ----- ----- -0.668 0.222 0.692 RESID 43 (E): 3.472 -0.077 ----- -1.595 -0.191 0.215 RESID 44 (G): 2.721 ----- ----- 1.717 ----- 0.712 RESID 45 (N): 5.306 0.126 ----- -0.273 0.507 0.158 RESID 46 (K): -0.087 -0.157 ----- 0.207 -0.580 0.035 RESID 47 (F): 7.284 -0.279 ----- 2.289 -0.114 0.104 RESID 48 (T): -2.642 0.262 ----- 0.426 0.151 0.152 RESID 49 (V): 3.712 0.271 ----- 1.095 1.911 1.691 RESID 50 (K): -0.250 0.443 ----- 0.286 -0.700 0.501 RESID 51 (E): 1.273 -0.304 ----- -0.531 -0.602 0.701 RESID 52 (S): 1.362 ----- ----- -0.344 -0.314 0.562 RESID 53 (S): -1.892 ----- ----- -0.887 2.356 0.960 RESID 54 (A): -7.453 0.084 ----- -0.717 0.343 0.357 RESID 55 (F): -6.501 ----- ----- ----- ----- -0.136 RESID 57 (N): 2.335 0.851 ----- 0.867 0.176 0.077 RESID 58 (I): -1.842 0.327 ----- -0.121 1.105 0.147 RESID 59 (E): -0.995 0.368 ----- 4.542 -0.716 0.139 RESID 60 (V): 5.140 0.497 ----- -0.120 1.166 0.384 RESID 61 (V): -2.703 1.468 ----- -3.230 2.521 0.103 RESID 62 (F): -1.053 0.109 ----- -1.142 -2.029 -0.488 RESID 63 (E): -0.674 0.591 ----- -0.760 -1.219 0.573 RESID 64 (L): 0.228 0.179 ----- 1.191 0.379 0.285 RESID 65 (G): -4.879 ----- ----- 1.457 ----- -0.035 RESID 66 (V): 2.123 -0.055 ----- 2.130 -1.692 0.376 RESID 67 (T): 7.730 0.063 ----- 0.268 -0.307 0.268 RESID 68 (F): 2.816 0.689 ----- -1.560 1.690 1.140 RESID 69 (N): -3.508 0.225 ----- -1.720 -1.410 -0.557 RESID 70 (Y): 0.104 ----- ----- ----- ----- 0.469 RESID 73 (A): ----- -0.424 ----- -0.804 -1.036 ----- RESID 74 (D): -4.425 ----- ----- -0.998 -1.809 0.505 RESID 75 (G): -0.143 ----- ----- -1.672 ----- -0.595 RESID 76 (T): 3.859 ----- ----- 2.802 -2.131 0.078 RESID 77 (E): 6.701 ----- ----- -0.612 2.407 0.076 RESID 78 (L): -1.322 0.104 ----- -0.757 0.581 1.229 RESID 79 (R): ----- 0.086 ----- -0.381 0.750 ----- RESID 80 (G): 4.102 ----- ----- 1.134 ----- 0.428 RESID 81 (T): -5.388 -0.107 ----- -1.987 1.840 -1.135 RESID 82 (W): -0.754 0.521 ----- -0.667 1.097 1.120 RESID 83 (S): -4.142 0.960 ----- 0.714 -0.034 0.468 RESID 84 (L): 0.760 0.810 ----- 0.397 0.574 0.570 RESID 85 (E): 2.003 0.094 ----- -0.176 0.646 0.060 RESID 86 (G): 0.337 ----- ----- 0.522 ----- 0.254 RESID 87 (N): -0.625 0.009 ----- 0.232 -0.612 0.005 RESID 88 (K): -0.457 -0.094 ----- 0.688 -1.415 0.356 RESID 89 (L): 3.894 0.296 ----- -0.573 0.282 0.514 RESID 90 (I): 2.853 -0.159 ----- 2.399 0.673 0.831 RESID 91 (G): 9.278 ----- ----- 0.755 ----- 0.573 RESID 92 (K): 9.800 -0.364 ----- 1.206 -2.599 -0.557 RESID 93 (F): 1.640 0.159 ----- -0.617 0.075 -0.545 RESID 94 (K): 0.240 -0.484 ----- 0.116 0.538 0.135 RESID 95 (R): -4.285 -0.315 ----- -0.279 0.450 0.232 RESID 96 (T): 0.278 -0.120 ----- -0.307 -0.024 -0.275 RESID 97 (D): 0.509 -0.104 ----- 0.061 -2.265 0.383 RESID 98 (N): 0.836 0.036 ----- -1.731 0.065 0.987 RESID 99 (G): -1.489 ----- ----- 0.072 ----- -0.503 RESID 100 (N): -0.524 -0.000 ----- 0.040 -1.101 0.425 RESID 101 (E): -2.168 0.477 ----- -0.500 1.347 0.270 RESID 102 (L): -1.099 -0.272 ----- 0.974 -0.294 0.726 RESID 103 (N): -2.218 0.472 ----- -0.406 0.453 -1.180 RESID 104 (T): 3.780 0.791 ----- -2.664 -0.190 0.184 RESID 105 (V): ----- 1.021 ----- 0.071 2.348 ----- RESID 106 (R): -2.842 ----- ----- 0.031 2.542 1.328 RESID 107 (E): -4.063 0.219 ----- 0.325 0.698 0.517 RESID 108 (I): 0.609 0.466 ----- -0.939 0.251 -0.099 RESID 109 (I): -1.504 0.189 ----- 2.452 3.213 0.721 RESID 110 (G): 3.564 ----- ----- 1.922 ----- 1.198 RESID 111 (D): -2.319 0.144 ----- -0.720 0.383 0.047 RESID 112 (E): 2.054 0.582 ----- 1.065 -0.068 0.472 RESID 113 (L): 2.080 -0.633 ----- 0.159 -3.530 -0.529 RESID 114 (V): 2.098 -0.129 ----- 1.716 0.617 0.698 RESID 115 (Q): 0.732 0.643 ----- 0.123 -1.868 0.233 RESID 116 (T): 0.529 0.098 ----- 0.656 1.104 0.781 RESID 117 (Y): 0.108 -0.617 ----- 0.479 0.477 -0.142 RESID 118 (V): 0.868 0.253 ----- 1.052 -0.800 -0.378 RESID 119 (Y): -0.169 -0.372 ----- 1.124 2.676 -0.227 RESID 120 (E): -3.229 -0.315 ----- -1.268 0.590 0.896 RESID 121 (G): -5.291 ----- ----- -0.238 ----- -0.044 RESID 122 (V): 2.628 -0.127 ----- 1.164 -0.926 0.738 RESID 123 (E): -0.115 0.285 ----- -2.020 -0.180 -0.441 RESID 124 (A): -2.294 0.205 ----- 0.164 1.738 0.186 RESID 125 (K): -5.769 0.237 ----- 0.699 1.467 0.124 RESID 126 (R): -0.849 -0.062 ----- 1.307 0.377 0.115 RESID 127 (I): -3.221 0.164 ----- 1.945 2.210 0.360 RESID 128 (F): 0.042 0.433 ----- -0.276 -0.606 1.627 RESID 129 (K): -3.875 1.100 ----- 1.104 -0.256 1.350 RESID 130 (K): 4.166 -0.200 ----- 3.485 -0.943 0.968 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 123 Average Difference: -0.204 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 126 Average Difference: -0.090 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 124 Average Difference: -0.266 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 114 Average Difference: -0.217 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 123 Average Difference: -0.235 +/- 0.586 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 113.067 113.067 119.583 -6.516 RESID 2 (F): HA 4.440 4.440 4.907 -0.467 RESID 2 (F): CA 59.610 59.610 57.420 2.190 RESID 2 (F): CB 39.760 39.760 39.529 0.231 RESID 2 (F): H 8.270 8.270 8.269 0.001 RESID 3 (D): N 118.589 118.589 120.914 -2.325 RESID 3 (D): HA 4.890 4.890 4.484 0.406 RESID 3 (D): CA 55.030 55.030 55.843 -0.813 RESID 3 (D): CB 39.460 39.460 40.193 -0.733 RESID 3 (D): H 7.554 7.554 8.262 -0.708 RESID 4 (S): N 120.654 120.654 118.828 1.826 RESID 4 (S): HA 4.250 4.250 4.692 -0.442 RESID 4 (S): CA 59.530 59.530 58.252 1.278 RESID 4 (S): CB 65.300 65.300 65.714 -0.414 RESID 4 (S): H 8.250 8.250 8.592 -0.342 RESID 5 (T): N 115.812 115.812 119.030 -3.218 RESID 5 (T): HA 5.160 5.160 4.619 0.541 RESID 5 (T): CA 63.480 63.480 63.874 -0.395 RESID 5 (T): CB 69.630 69.630 69.444 0.186 RESID 5 (T): H 8.041 8.041 8.525 -0.484 RESID 6 (W): N 128.256 128.256 127.732 0.524 RESID 6 (W): HA 5.240 5.240 5.368 -0.128 RESID 6 (W): CA 55.770 55.770 55.152 0.618 RESID 6 (W): CB 32.800 32.800 31.236 1.564 RESID 6 (W): H 9.514 9.514 9.225 0.289 RESID 7 (K): N 122.895 122.895 122.730 0.165 RESID 7 (K): HA 5.490 5.490 5.022 0.468 RESID 7 (K): CA 54.680 54.680 54.745 -0.065 RESID 7 (K): CB 35.840 35.840 35.245 0.595 RESID 7 (K): H 9.954 9.954 8.725 1.229 RESID 8 (V): N 128.078 128.078 125.404 2.674 RESID 8 (V): HA 3.280 3.280 4.100 -0.820 RESID 8 (V): CA 64.810 64.810 63.947 0.862 RESID 8 (V): CB 31.790 31.790 32.953 -1.163 RESID 8 (V): H 8.780 8.780 8.027 0.753 RESID 9 (D): N 127.565 127.565 128.698 -1.133 RESID 9 (D): HA 4.930 4.930 4.664 0.266 RESID 9 (D): CA 55.750 55.750 56.039 -0.289 RESID 9 (D): CB 46.830 46.830 42.652 4.178 RESID 9 (D): H 9.712 9.712 8.330 1.382 RESID 10 (R): N 112.578 112.578 117.710 -5.132 RESID 10 (R): HA 4.740 4.740 4.671 0.069 RESID 10 (R): CA 55.200 55.200 54.972 0.228 RESID 10 (R): CB 31.470 31.470 32.601 -1.131 RESID 10 (R): H 7.823 7.823 7.621 0.202 RESID 11 (S): N 113.123 113.123 115.531 -2.408 RESID 11 (S): HA 5.270 5.270 4.776 0.494 RESID 11 (S): CA 57.490 57.490 56.885 0.605 RESID 11 (S): CB 66.620 66.620 66.188 0.432 RESID 11 (S): H 8.602 8.602 8.290 0.312 RESID 12 (E): N 121.867 121.867 121.936 -0.069 RESID 12 (E): HA 4.760 4.760 4.656 0.104 RESID 12 (E): CA 55.420 55.420 55.118 0.302 RESID 12 (E): CB 33.060 33.060 32.278 0.783 RESID 12 (E): H 9.447 9.447 8.618 0.829 RESID 13 (N): N 121.822 121.822 119.016 2.806 RESID 13 (N): HA 4.720 4.720 4.313 0.407 RESID 13 (N): CA 54.200 54.200 54.911 -0.711 RESID 13 (N): CB 39.870 39.870 37.955 1.915 RESID 13 (N): H 9.350 9.350 9.078 0.272 RESID 14 (Y): N 120.082 120.082 119.215 0.867 RESID 14 (Y): HA 4.290 4.290 3.909 0.381 RESID 14 (Y): CA 60.700 60.700 61.277 -0.577 RESID 14 (Y): CB 39.620 39.620 37.874 1.746 RESID 14 (Y): H 8.357 8.357 8.510 -0.153 RESID 15 (D): N 118.245 118.245 117.652 0.593 RESID 15 (D): HA 4.060 4.060 4.418 -0.358 RESID 15 (D): CA 58.620 58.620 57.768 0.852 RESID 15 (D): CB 41.140 41.140 39.971 1.169 RESID 15 (D): H 8.562 8.562 8.770 -0.208 RESID 16 (K): N 118.806 118.806 120.115 -1.309 RESID 16 (K): HA 4.050 4.050 4.152 -0.102 RESID 16 (K): CA 58.610 58.610 59.585 -0.975 RESID 16 (K): CB 31.550 31.550 32.477 -0.927 RESID 16 (K): H 7.801 7.801 7.523 0.278 RESID 17 (F): N 120.733 120.733 116.841 3.892 RESID 17 (F): HA 4.020 4.020 4.356 -0.336 RESID 17 (F): CA 61.620 61.620 59.727 1.893 RESID 17 (F): CB 40.250 40.250 38.203 2.047 RESID 17 (F): H 7.543 7.543 8.229 -0.686 RESID 18 (M): N 117.590 117.590 117.967 -0.377 RESID 18 (M): HA 3.210 3.210 4.228 -1.018 RESID 18 (M): CA 59.860 59.860 58.670 1.190 RESID 18 (M): CB 34.110 34.110 32.076 2.034 RESID 18 (M): H 8.063 8.063 7.548 0.515 RESID 19 (E): N 120.480 120.480 119.875 0.605 RESID 19 (E): HA 3.830 3.830 4.231 -0.401 RESID 19 (E): CA 60.040 60.040 58.232 1.808 RESID 19 (E): CB 29.790 29.790 29.230 0.560 RESID 19 (E): H 8.430 8.430 7.784 0.646 RESID 20 (K): N 122.631 122.631 118.699 3.932 RESID 20 (K): HA 4.070 4.070 4.130 -0.060 RESID 20 (K): CA 57.400 57.400 58.423 -1.024 RESID 20 (K): CB 31.940 31.940 32.689 -0.749 RESID 20 (K): H 8.080 8.080 8.007 0.073 RESID 21 (M): N 114.794 114.794 115.381 -0.587 RESID 21 (M): HA 3.810 3.810 4.330 -0.520 RESID 21 (M): CA 56.310 56.310 56.236 0.074 RESID 21 (M): CB 32.729 32.729 34.015 -1.286 RESID 21 (M): H 7.554 7.554 7.574 -0.020 RESID 22 (G): N 107.423 107.423 108.061 -0.638 RESID 22 (G): CA 45.310 45.310 44.942 0.368 RESID 22 (G): H 7.718 7.718 7.678 0.040 RESID 23 (V): N 121.380 121.380 120.852 0.528 RESID 23 (V): HA 3.770 3.770 4.002 -0.232 RESID 23 (V): CA 62.650 62.650 61.358 1.292 RESID 23 (V): CB 32.060 32.060 31.393 0.667 RESID 23 (V): H 7.491 7.491 8.072 -0.581 RESID 24 (N): N 127.861 127.861 125.478 2.383 RESID 24 (N): HA 4.430 4.430 4.569 -0.139 RESID 24 (N): CA 54.090 54.090 54.092 -0.002 RESID 24 (N): CB 39.330 39.330 39.832 -0.502 RESID 24 (N): H 8.780 8.780 8.761 0.019 RESID 25 (I): N 121.002 121.002 119.834 1.168 RESID 25 (I): HA 3.660 3.660 4.027 -0.367 RESID 25 (I): CA 65.350 65.350 62.878 2.472 RESID 25 (I): CB 38.910 38.910 38.397 0.513 RESID 25 (I): H 8.494 8.494 8.501 -0.007 RESID 26 (V): N 121.014 121.014 120.191 0.823 RESID 26 (V): HA 3.680 3.680 3.526 0.154 RESID 26 (V): CA 66.080 66.080 66.616 -0.536 RESID 26 (V): CB 31.930 31.930 31.428 0.502 RESID 26 (V): H 7.569 7.569 7.838 -0.269 RESID 27 (K): N 118.674 118.674 116.873 1.801 RESID 27 (K): HA 4.140 4.140 4.241 -0.101 RESID 27 (K): CA 58.240 58.240 57.880 0.360 RESID 27 (K): CB 32.610 32.610 31.993 0.617 RESID 27 (K): H 7.729 7.729 8.021 -0.292 RESID 28 (R): N 119.667 119.667 119.905 -0.238 RESID 28 (R): HA 3.740 3.740 4.027 -0.287 RESID 28 (R): CA 60.040 60.040 57.989 2.051 RESID 28 (R): CB 30.760 30.760 29.667 1.093 RESID 28 (R): H 8.418 8.418 7.621 0.797 RESID 29 (K): N 118.502 118.502 118.512 -0.010 RESID 29 (K): HA 4.040 4.040 3.851 0.189 RESID 29 (K): CA 59.460 59.460 59.683 -0.223 RESID 29 (K): CB 32.440 32.440 32.162 0.278 RESID 29 (K): H 7.611 7.611 8.377 -0.766 RESID 30 (L): N 119.200 119.200 116.283 2.917 RESID 30 (L): HA 4.170 4.170 4.333 -0.163 RESID 30 (L): CA 57.560 57.560 56.424 1.136 RESID 30 (L): CB 42.320 42.320 42.256 0.064 RESID 30 (L): H 7.292 7.292 7.296 -0.004 RESID 31 (A): N 120.380 120.380 120.870 -0.490 RESID 31 (A): HA 4.080 4.080 4.131 -0.051 RESID 31 (A): CA 54.370 54.370 53.511 0.859 RESID 31 (A): CB 19.300 19.300 18.347 0.953 RESID 31 (A): H 8.257 8.257 7.510 0.747 RESID 32 (A): N 117.152 117.152 119.673 -2.521 RESID 32 (A): HA 4.130 4.130 3.304 0.826 RESID 32 (A): CA 54.060 54.060 54.020 0.040 RESID 32 (A): CB 18.710 18.710 19.016 -0.306 RESID 32 (A): H 7.320 7.320 7.872 -0.552 RESID 33 (H): N 115.869 115.869 109.067 6.802 RESID 33 (H): HA 5.000 5.000 4.454 0.546 RESID 33 (H): CA 54.200 54.200 56.353 -2.153 RESID 33 (H): CB 28.310 28.310 28.920 -0.610 RESID 33 (H): H 7.675 7.675 7.312 0.363 RESID 34 (D): N 117.892 117.892 122.411 -4.519 RESID 34 (D): HA 4.200 4.200 4.423 -0.223 RESID 34 (D): CA 54.450 54.450 57.217 -2.767 RESID 34 (D): CB 40.740 40.740 40.807 -0.067 RESID 34 (D): H 7.430 7.430 8.078 -0.648 RESID 35 (N): N 118.996 118.996 118.028 0.968 RESID 35 (N): HA 4.310 4.310 4.814 -0.504 RESID 35 (N): CA 53.650 53.650 52.547 1.103 RESID 35 (N): CB 37.760 37.760 37.502 0.258 RESID 35 (N): H 9.086 9.086 8.212 0.874 RESID 36 (L): N 118.708 118.708 122.843 -4.135 RESID 36 (L): CA 57.330 57.330 54.615 2.715 RESID 36 (L): CB 42.810 42.810 45.285 -2.475 RESID 36 (L): H 6.914 6.914 7.721 -0.806 RESID 37 (K): N 126.148 126.148 127.261 -1.113 RESID 37 (K): HA 5.650 5.650 4.947 0.703 RESID 37 (K): CA 55.170 55.170 54.324 0.846 RESID 37 (K): CB 36.200 36.200 34.366 1.834 RESID 37 (K): H 9.246 9.246 8.559 0.687 RESID 38 (L): N 122.300 122.300 127.904 -5.604 RESID 38 (L): HA 5.550 5.550 4.764 0.786 RESID 38 (L): CA 52.870 52.870 53.901 -1.032 RESID 38 (L): CB 46.720 46.720 45.098 1.622 RESID 38 (L): H 9.324 9.324 9.392 -0.068 RESID 39 (T): N 120.586 120.586 121.633 -1.047 RESID 39 (T): HA 5.280 5.280 4.949 0.331 RESID 39 (T): CA 62.950 62.950 61.308 1.642 RESID 39 (T): CB 70.590 70.590 71.194 -0.604 RESID 39 (T): H 9.191 9.191 7.682 1.509 RESID 40 (I): N 128.371 128.371 124.662 3.709 RESID 40 (I): HA 4.860 4.860 4.582 0.278 RESID 40 (I): CA 61.570 61.570 60.127 1.443 RESID 40 (I): CB 40.060 40.060 40.096 -0.036 RESID 40 (I): H 8.531 8.531 8.981 -0.450 RESID 41 (T): N 120.285 120.285 122.374 -2.089 RESID 41 (T): HA 4.510 4.510 5.069 -0.559 RESID 41 (T): CA 60.930 60.930 60.287 0.643 RESID 41 (T): CB 71.450 71.450 70.568 0.882 RESID 41 (T): H 8.624 8.624 8.829 -0.205 RESID 42 (Q): N 126.369 126.369 120.466 5.903 RESID 42 (Q): CA 54.400 54.400 55.319 -0.919 RESID 42 (Q): CB 30.560 30.560 30.511 0.049 RESID 42 (Q): H 9.050 9.050 8.475 0.575 RESID 43 (E): N 128.036 128.036 125.559 2.477 RESID 43 (E): HA 4.400 4.400 4.602 -0.202 RESID 43 (E): CA 55.020 55.020 55.933 -0.913 RESID 43 (E): CB 31.630 31.630 31.347 0.283 RESID 43 (E): H 8.807 8.807 8.371 0.435 RESID 44 (G): N 117.000 117.000 115.049 1.951 RESID 44 (G): CA 47.460 47.460 46.073 1.387 RESID 44 (G): H 9.060 9.060 8.447 0.613 RESID 45 (N): N 124.910 124.910 119.407 5.503 RESID 45 (N): HA 4.830 4.830 4.477 0.353 RESID 45 (N): CA 53.040 53.040 53.432 -0.392 RESID 45 (N): CB 39.050 39.050 38.255 0.794 RESID 45 (N): H 8.769 8.769 8.505 0.264 RESID 46 (K): N 120.293 120.293 120.097 0.196 RESID 46 (K): HA 4.890 4.890 4.533 0.357 RESID 46 (K): CA 55.760 55.760 55.041 0.719 RESID 46 (K): CB 34.610 34.610 35.228 -0.618 RESID 46 (K): H 7.873 7.873 7.789 0.084 RESID 47 (F): N 127.531 127.531 120.265 7.266 RESID 47 (F): HA 4.700 4.700 5.000 -0.300 RESID 47 (F): CA 56.450 56.450 54.435 2.015 RESID 47 (F): CB 43.050 43.050 40.870 2.180 RESID 47 (F): H 9.130 9.130 8.989 0.141 RESID 48 (T): N 115.162 115.162 119.966 -4.804 RESID 48 (T): HA 4.770 4.770 4.425 0.345 RESID 48 (T): CA 62.090 62.090 61.851 0.239 RESID 48 (T): CB 70.280 70.280 68.742 1.538 RESID 48 (T): H 8.318 8.318 8.326 -0.008 RESID 49 (V): N 127.272 127.272 125.627 1.645 RESID 49 (V): HA 4.840 4.840 4.460 0.380 RESID 49 (V): CA 61.110 61.110 60.734 0.376 RESID 49 (V): CB 34.330 34.330 32.586 1.744 RESID 49 (V): H 9.580 9.580 7.671 1.909 RESID 50 (K): N 127.439 127.439 128.118 -0.679 RESID 50 (K): HA 4.993 4.993 4.465 0.528 RESID 50 (K): CA 55.500 55.500 55.219 0.281 RESID 50 (K): CB 33.320 33.320 34.305 -0.985 RESID 50 (K): H 9.175 9.175 8.565 0.610 RESID 51 (E): N 128.140 128.140 125.072 3.068 RESID 51 (E): HA 5.090 5.090 5.256 -0.166 RESID 51 (E): CA 55.160 55.160 54.659 0.501 RESID 51 (E): CB 31.450 31.450 33.010 -1.560 RESID 51 (E): H 9.173 9.173 8.595 0.578 RESID 52 (S): N 120.997 120.997 120.881 0.116 RESID 52 (S): CA 56.630 56.630 57.561 -0.931 RESID 52 (S): CB 65.290 65.290 66.242 -0.952 RESID 52 (S): H 9.015 9.015 8.307 0.708 RESID 53 (S): N 117.567 117.567 117.550 0.017 RESID 53 (S): CA 56.780 56.780 57.068 -0.288 RESID 53 (S): CB 68.320 68.320 65.785 2.535 RESID 53 (S): H 9.013 9.013 8.548 0.465 RESID 54 (A): N 119.830 119.830 124.277 -4.447 RESID 54 (A): HA 4.030 4.030 4.484 -0.454 RESID 54 (A): CA 54.030 54.030 54.039 -0.009 RESID 54 (A): CB 18.380 18.380 19.212 -0.832 RESID 54 (A): H 9.009 9.009 8.846 0.163 RESID 55 (F): N 112.640 112.640 116.496 -3.856 RESID 55 (F): H 8.050 8.050 8.003 0.047 RESID 57 (N): N 119.170 119.170 116.822 2.348 RESID 57 (N): HA 5.840 5.840 5.097 0.743 RESID 57 (N): CA 53.190 53.190 52.289 0.901 RESID 57 (N): CB 40.990 40.990 41.517 -0.527 RESID 57 (N): H 8.487 8.487 8.384 0.103 RESID 58 (I): N 117.653 117.653 118.096 -0.443 RESID 58 (I): HA 4.860 4.860 4.610 0.250 RESID 58 (I): CA 60.150 60.150 60.159 -0.009 RESID 58 (I): CB 43.590 43.590 42.551 1.038 RESID 58 (I): H 8.803 8.803 7.999 0.804 RESID 59 (E): N 123.376 123.376 120.689 2.687 RESID 59 (E): HA 5.260 5.260 4.491 0.769 RESID 59 (E): CA 60.170 60.170 55.754 4.416 RESID 59 (E): CB 32.900 32.900 32.022 0.878 RESID 59 (E): H 8.519 8.519 8.226 0.293 RESID 60 (V): N 127.157 127.157 118.921 8.236 RESID 60 (V): HA 4.460 4.460 4.156 0.304 RESID 60 (V): CA 61.730 61.730 61.921 -0.191 RESID 60 (V): CB 35.030 35.030 34.778 0.252 RESID 60 (V): H 9.227 9.227 7.857 1.370 RESID 61 (V): N 125.109 125.109 128.205 -3.096 RESID 61 (V): HA 5.160 5.160 3.900 1.260 RESID 61 (V): CA 60.350 60.350 63.210 -2.860 RESID 61 (V): CB 34.600 34.600 32.386 2.214 RESID 61 (V): H 8.179 8.179 8.136 0.043 RESID 62 (F): N 121.713 121.713 125.760 -4.047 RESID 62 (F): HA 4.840 4.840 4.866 -0.026 RESID 62 (F): CA 55.320 55.320 54.917 0.403 RESID 62 (F): CB 41.060 41.060 42.339 -1.279 RESID 62 (F): H 8.432 8.432 9.154 -0.722 RESID 63 (E): N 119.775 119.775 120.296 -0.521 RESID 63 (E): HA 5.330 5.330 4.559 0.771 RESID 63 (E): CA 53.700 53.700 54.829 -1.129 RESID 63 (E): CB 32.720 32.720 34.389 -1.669 RESID 63 (E): H 9.386 9.386 8.569 0.817 RESID 64 (L): N 124.568 124.568 122.998 1.570 RESID 64 (L): HA 4.530 4.530 4.386 0.144 RESID 64 (L): CA 56.770 56.770 55.038 1.732 RESID 64 (L): CB 41.390 41.390 41.223 0.167 RESID 64 (L): H 8.834 8.834 8.062 0.772 RESID 65 (G): N 108.336 108.336 113.510 -5.174 RESID 65 (G): CA 46.210 46.210 44.799 1.411 RESID 65 (G): H 9.299 9.299 8.475 0.824 RESID 66 (V): N 121.972 121.972 118.717 3.255 RESID 66 (V): HA 4.380 4.380 4.673 -0.293 RESID 66 (V): CA 62.660 62.660 59.358 3.302 RESID 66 (V): CB 32.900 32.900 34.550 -1.650 RESID 66 (V): H 7.905 7.905 7.569 0.336 RESID 67 (T): N 129.168 129.168 120.732 8.436 RESID 67 (T): HA 4.390 4.390 4.752 -0.362 RESID 67 (T): CA 64.580 64.580 62.229 2.351 RESID 67 (T): CB 69.140 69.140 69.663 -0.523 RESID 67 (T): H 8.784 8.784 8.134 0.650 RESID 68 (F): N 126.387 126.387 123.590 2.797 RESID 68 (F): HA 5.120 5.120 4.522 0.598 RESID 68 (F): CA 56.240 56.240 57.425 -1.185 RESID 68 (F): CB 41.980 41.980 40.835 1.145 RESID 68 (F): H 9.687 9.687 8.481 1.206 RESID 69 (N): N 116.298 116.298 118.376 -2.078 RESID 69 (N): HA 5.340 5.340 5.055 0.285 RESID 69 (N): CA 51.630 51.630 52.773 -1.143 RESID 69 (N): CB 40.640 40.640 40.812 -0.172 RESID 69 (N): H 8.370 8.370 8.220 0.150 RESID 70 (Y): N 120.913 120.913 123.187 -2.274 RESID 70 (Y): H 8.655 8.655 8.209 0.446 RESID 73 (A): HA 3.760 3.760 4.156 -0.396 RESID 73 (A): CA 53.600 53.600 53.221 0.379 RESID 73 (A): CB 17.960 17.960 19.060 -1.100 RESID 74 (D): N 113.641 113.641 120.503 -6.862 RESID 74 (D): CA 52.960 52.960 54.967 -2.007 RESID 74 (D): CB 39.210 39.210 40.637 -1.427 RESID 74 (D): H 8.575 8.575 8.480 0.095 RESID 75 (G): N 107.874 107.874 106.681 1.193 RESID 75 (G): CA 44.800 44.800 45.747 -0.947 RESID 75 (G): H 7.745 7.745 8.311 -0.566 RESID 76 (T): N 119.192 119.192 115.232 3.960 RESID 76 (T): CA 64.980 64.980 61.051 3.929 RESID 76 (T): CB 68.240 68.240 70.757 -2.517 RESID 76 (T): H 7.724 7.724 8.341 -0.617 RESID 77 (E): N 128.678 128.678 119.350 9.328 RESID 77 (E): CA 56.450 56.450 55.925 0.525 RESID 77 (E): CB 31.500 31.500 30.675 0.825 RESID 77 (E): H 8.468 8.468 8.482 -0.014 RESID 78 (L): N 124.431 124.431 123.846 0.585 RESID 78 (L): HA 5.130 5.130 4.838 0.292 RESID 78 (L): CA 53.230 53.230 54.404 -1.174 RESID 78 (L): CB 45.400 45.400 43.540 1.860 RESID 78 (L): H 8.875 8.875 7.782 1.093 RESID 79 (R): HA 5.390 5.390 5.388 0.002 RESID 79 (R): CA 54.560 54.560 54.973 -0.413 RESID 79 (R): CB 33.860 33.860 33.408 0.452 RESID 80 (G): N 115.450 115.450 111.989 3.461 RESID 80 (G): CA 46.730 46.730 45.274 1.456 RESID 80 (G): H 9.026 9.026 8.628 0.398 RESID 81 (T): N 106.379 106.379 112.148 -5.769 RESID 81 (T): HA 4.680 4.680 5.036 -0.356 RESID 81 (T): CA 59.010 59.010 61.133 -2.123 RESID 81 (T): CB 73.140 73.140 71.127 2.013 RESID 81 (T): H 6.937 6.937 7.894 -0.957 RESID 82 (W): N 120.025 120.025 120.409 -0.384 RESID 82 (W): HA 5.350 5.350 4.928 0.422 RESID 82 (W): CA 56.400 56.400 56.729 -0.329 RESID 82 (W): CB 33.630 33.630 33.005 0.625 RESID 82 (W): H 9.126 9.126 7.880 1.246 RESID 83 (S): N 115.180 115.180 118.460 -3.280 RESID 83 (S): HA 5.490 5.490 4.825 0.665 RESID 83 (S): CA 57.080 57.080 56.691 0.389 RESID 83 (S): CB 65.680 65.680 66.481 -0.801 RESID 83 (S): H 9.045 9.045 8.856 0.189 RESID 84 (L): N 125.420 125.420 124.358 1.062 RESID 84 (L): HA 5.200 5.200 4.864 0.336 RESID 84 (L): CA 54.600 54.600 53.889 0.710 RESID 84 (L): CB 45.130 45.130 45.242 -0.112 RESID 84 (L): H 8.889 8.889 8.681 0.208 RESID 85 (E): N 127.397 127.397 125.583 1.814 RESID 85 (E): HA 4.610 4.610 4.554 0.056 RESID 85 (E): CA 55.310 55.310 54.908 0.402 RESID 85 (E): CB 31.470 31.470 29.557 1.913 RESID 85 (E): H 8.964 8.964 8.739 0.225 RESID 86 (G): N 117.395 117.395 116.508 0.887 RESID 86 (G): CA 47.580 47.580 47.258 0.322 RESID 86 (G): H 9.039 9.039 8.642 0.397 RESID 87 (N): N 122.457 122.457 123.757 -1.300 RESID 87 (N): HA 4.820 4.820 4.978 -0.158 RESID 87 (N): CA 53.170 53.170 52.842 0.328 RESID 87 (N): CB 38.800 38.800 39.575 -0.775 RESID 87 (N): H 8.765 8.765 8.477 0.288 RESID 88 (K): N 117.971 117.971 118.898 -0.927 RESID 88 (K): HA 4.960 4.960 4.787 0.173 RESID 88 (K): CA 56.000 56.000 54.988 1.012 RESID 88 (K): CB 35.580 35.580 36.125 -0.545 RESID 88 (K): H 7.986 7.986 7.858 0.128 RESID 89 (L): N 122.876 122.876 124.318 -1.442 RESID 89 (L): HA 5.010 5.010 4.873 0.137 RESID 89 (L): CA 53.450 53.450 53.374 0.076 RESID 89 (L): CB 43.856 43.856 45.024 -1.168 RESID 89 (L): H 8.622 8.622 8.830 -0.208 RESID 90 (I): N 124.780 124.780 124.246 0.534 RESID 90 (I): HA 4.600 4.600 4.783 -0.183 RESID 90 (I): CA 60.250 60.250 59.075 1.175 RESID 90 (I): CB 38.760 38.760 40.955 -2.195 RESID 90 (I): H 9.589 9.589 8.941 0.648 RESID 91 (G): N 121.700 121.700 112.304 9.396 RESID 91 (G): CA 44.680 44.680 43.271 1.409 RESID 91 (G): H 9.620 9.620 8.699 0.921 RESID 92 (K): N 127.600 127.600 118.891 8.709 RESID 92 (K): HA 4.710 4.710 5.247 -0.537 RESID 92 (K): CA 55.450 55.450 55.241 0.209 RESID 92 (K): CB 33.530 33.530 37.397 -3.867 RESID 92 (K): H 7.730 7.730 8.482 -0.752 RESID 93 (F): N 122.003 122.003 120.369 1.634 RESID 93 (F): HA 5.200 5.200 5.005 0.195 RESID 93 (F): CA 55.960 55.960 56.887 -0.927 RESID 93 (F): CB 44.350 44.350 44.275 0.075 RESID 93 (F): H 8.443 8.443 9.101 -0.658 RESID 94 (K): N 119.319 119.319 119.157 0.162 RESID 94 (K): HA 5.050 5.050 5.405 -0.355 RESID 94 (K): CA 55.150 55.150 55.214 -0.064 RESID 94 (K): CB 36.180 36.180 35.829 0.351 RESID 94 (K): H 8.803 8.803 8.645 0.158 RESID 95 (R): N 122.142 122.142 126.332 -4.190 RESID 95 (R): HA 4.760 4.760 4.982 -0.222 RESID 95 (R): CA 56.030 56.030 56.718 -0.688 RESID 95 (R): CB 31.720 31.720 31.460 0.260 RESID 95 (R): H 8.738 8.738 8.948 -0.210 RESID 96 (T): N 117.210 117.210 118.380 -1.170 RESID 96 (T): HA 4.060 4.060 4.185 -0.125 RESID 96 (T): CA 64.140 64.140 65.788 -1.649 RESID 96 (T): CB 68.570 68.570 68.765 -0.195 RESID 96 (T): H 8.520 8.520 8.440 0.080 RESID 97 (D): N 120.647 120.647 119.884 0.763 RESID 97 (D): HA 4.330 4.330 4.448 -0.118 RESID 97 (D): CA 56.200 56.200 56.559 -0.359 RESID 97 (D): CB 38.860 38.860 41.052 -2.192 RESID 97 (D): H 8.932 8.932 8.579 0.353 RESID 98 (N): N 116.362 116.362 114.565 1.797 RESID 98 (N): HA 4.750 4.750 4.748 0.002 RESID 98 (N): CA 51.640 51.640 53.297 -1.657 RESID 98 (N): CB 39.340 39.340 39.577 -0.237 RESID 98 (N): H 8.614 8.614 7.613 1.001 RESID 99 (G): N 107.794 107.794 108.370 -0.576 RESID 99 (G): CA 46.300 46.300 46.124 0.176 RESID 99 (G): H 7.811 7.811 8.212 -0.401 RESID 100 (N): N 118.972 118.972 117.190 1.782 RESID 100 (N): HA 4.690 4.690 4.439 0.251 RESID 100 (N): CA 53.210 53.210 54.001 -0.791 RESID 100 (N): CB 38.970 38.970 39.416 -0.446 RESID 100 (N): H 8.416 8.416 7.709 0.707 RESID 101 (E): N 119.642 119.642 121.012 -1.370 RESID 101 (E): HA 4.790 4.790 4.451 0.339 RESID 101 (E): CA 57.020 57.020 56.708 0.312 RESID 101 (E): CB 31.970 31.970 31.395 0.575 RESID 101 (E): H 8.730 8.730 8.409 0.321 RESID 102 (L): N 125.033 125.033 124.741 0.292 RESID 102 (L): HA 5.200 5.200 5.444 -0.244 RESID 102 (L): CA 55.260 55.260 54.268 0.992 RESID 102 (L): CB 45.870 45.870 46.096 -0.226 RESID 102 (L): H 8.908 8.908 8.627 0.281 RESID 103 (N): N 123.919 123.919 126.659 -2.740 RESID 103 (N): HA 5.670 5.670 5.309 0.361 RESID 103 (N): CA 52.150 52.150 52.663 -0.513 RESID 103 (N): CB 41.970 41.970 41.533 0.437 RESID 103 (N): H 8.452 8.452 9.487 -1.035 RESID 104 (T): N 117.100 117.100 114.092 3.008 RESID 104 (T): HA 5.530 5.530 5.054 0.476 RESID 104 (T): CA 58.550 58.550 61.046 -2.496 RESID 104 (T): CB 70.450 70.450 70.422 0.028 RESID 104 (T): H 9.050 9.050 8.810 0.240 RESID 105 (V): HA 5.290 5.290 4.196 1.094 RESID 105 (V): CA 61.070 61.070 61.403 -0.333 RESID 105 (V): CB 36.290 36.290 33.203 3.087 RESID 106 (R): N 124.249 124.249 128.384 -4.135 RESID 106 (R): CA 54.890 54.890 54.252 0.638 RESID 106 (R): CB 33.890 33.890 32.877 1.013 RESID 106 (R): H 9.466 9.466 9.219 0.247 RESID 107 (E): N 120.784 120.784 126.472 -5.688 RESID 107 (E): HA 4.960 4.960 4.763 0.197 RESID 107 (E): CA 54.810 54.810 53.692 1.118 RESID 107 (E): CB 33.800 33.800 32.409 1.391 RESID 107 (E): H 8.605 8.605 8.236 0.369 RESID 108 (I): N 124.182 124.182 124.912 -0.730 RESID 108 (I): HA 4.780 4.780 4.191 0.589 RESID 108 (I): CA 59.050 59.050 60.411 -1.361 RESID 108 (I): CB 36.670 36.670 35.237 1.433 RESID 108 (I): H 8.732 8.732 8.460 0.272 RESID 109 (I): N 129.631 129.631 128.337 1.294 RESID 109 (I): HA 4.250 4.250 4.064 0.186 RESID 109 (I): CA 61.100 61.100 60.767 0.333 RESID 109 (I): CB 39.290 39.290 38.558 0.732 RESID 109 (I): H 8.903 8.903 7.970 0.933 RESID 110 (G): N 119.473 119.473 116.661 2.812 RESID 110 (G): CA 47.690 47.690 46.285 1.405 RESID 110 (G): H 9.123 9.123 8.520 0.603 RESID 111 (D): N 123.998 123.998 125.396 -1.398 RESID 111 (D): HA 4.750 4.750 4.816 -0.066 RESID 111 (D): CA 54.100 54.100 54.198 -0.098 RESID 111 (D): CB 41.490 41.490 41.306 0.184 RESID 111 (D): H 8.699 8.699 8.523 0.176 RESID 112 (E): N 118.194 118.194 116.851 1.343 RESID 112 (E): HA 5.150 5.150 4.720 0.430 RESID 112 (E): CA 55.560 55.560 54.117 1.443 RESID 112 (E): CB 33.200 33.200 33.508 -0.308 RESID 112 (E): H 7.924 7.924 8.302 -0.378 RESID 113 (L): N 123.501 123.501 120.712 2.789 RESID 113 (L): HA 4.400 4.400 4.898 -0.498 RESID 113 (L): CA 54.140 54.140 53.629 0.511 RESID 113 (L): CB 42.180 42.180 45.175 -2.995 RESID 113 (L): H 7.851 7.851 8.315 -0.464 RESID 114 (V): N 127.898 127.898 125.275 2.623 RESID 114 (V): HA 4.520 4.520 4.503 0.017 RESID 114 (V): CA 62.290 62.290 59.588 2.702 RESID 114 (V): CB 33.430 33.430 33.134 0.296 RESID 114 (V): H 9.357 9.357 8.715 0.642 RESID 115 (Q): N 130.218 130.218 129.799 0.419 RESID 115 (Q): HA 5.710 5.710 4.907 0.803 RESID 115 (Q): CA 53.930 53.930 54.543 -0.613 RESID 115 (Q): CB 30.060 30.060 31.297 -1.237 RESID 115 (Q): H 9.552 9.552 9.161 0.391 RESID 116 (T): N 121.078 121.078 119.062 2.016 RESID 116 (T): HA 5.080 5.080 4.993 0.087 RESID 116 (T): CA 61.800 61.800 61.418 0.382 RESID 116 (T): CB 70.470 70.470 69.770 0.700 RESID 116 (T): H 8.832 8.832 8.374 0.458 RESID 117 (Y): N 125.712 125.712 125.704 0.008 RESID 117 (Y): HA 4.950 4.950 5.870 -0.920 RESID 117 (Y): CA 56.430 56.430 55.765 0.665 RESID 117 (Y): CB 42.110 42.110 42.305 -0.195 RESID 117 (Y): H 9.440 9.440 9.763 -0.323 RESID 118 (V): N 120.314 120.314 119.965 0.349 RESID 118 (V): HA 5.350 5.350 5.063 0.287 RESID 118 (V): CA 62.170 62.170 61.136 1.034 RESID 118 (V): CB 34.810 34.810 35.264 -0.454 RESID 118 (V): H 9.026 9.026 9.525 -0.499 RESID 119 (Y): N 127.564 127.564 128.512 -0.948 RESID 119 (Y): HA 4.940 4.940 5.328 -0.388 RESID 119 (Y): CA 58.170 58.170 56.075 2.095 RESID 119 (Y): CB 43.490 43.490 41.207 2.283 RESID 119 (Y): H 9.041 9.041 9.339 -0.298 RESID 120 (E): N 125.533 125.533 127.752 -2.219 RESID 120 (E): HA 3.430 3.430 3.651 -0.221 RESID 120 (E): CA 56.140 56.140 58.253 -2.113 RESID 120 (E): CB 28.400 28.400 27.710 0.690 RESID 120 (E): H 9.509 9.509 8.547 0.962 RESID 121 (G): N 102.076 102.076 109.224 -7.148 RESID 121 (G): CA 45.480 45.480 45.703 -0.223 RESID 121 (G): H 8.374 8.374 8.534 -0.160 RESID 122 (V): N 123.797 123.797 124.076 -0.279 RESID 122 (V): HA 4.190 4.190 4.308 -0.118 RESID 122 (V): CA 62.660 62.660 61.599 1.061 RESID 122 (V): CB 32.980 32.980 33.664 -0.684 RESID 122 (V): H 8.371 8.371 7.840 0.531 RESID 123 (E): N 126.257 126.257 126.460 -0.203 RESID 123 (E): HA 5.670 5.670 5.315 0.355 RESID 123 (E): CA 54.010 54.010 55.222 -1.212 RESID 123 (E): CB 32.850 32.850 33.023 -0.173 RESID 123 (E): H 8.511 8.511 8.802 -0.291 RESID 124 (A): N 126.354 126.354 129.049 -2.695 RESID 124 (A): HA 5.150 5.150 4.778 0.372 RESID 124 (A): CA 50.860 50.860 50.611 0.249 RESID 124 (A): CB 24.060 24.060 21.831 2.229 RESID 124 (A): H 9.258 9.258 9.341 -0.083 RESID 125 (K): N 115.989 115.989 122.793 -6.804 RESID 125 (K): HA 5.760 5.760 5.385 0.375 RESID 125 (K): CA 55.130 55.130 54.798 0.332 RESID 125 (K): CB 38.130 38.130 36.554 1.576 RESID 125 (K): H 8.847 8.847 8.492 0.355 RESID 126 (R): N 120.557 120.557 121.290 -0.733 RESID 126 (R): HA 4.750 4.750 4.679 0.071 RESID 126 (R): CA 56.940 56.940 55.956 0.984 RESID 126 (R): CB 34.040 34.040 33.585 0.455 RESID 126 (R): H 9.241 9.241 9.193 0.048 RESID 127 (I): N 122.970 122.970 126.616 -3.646 RESID 127 (I): HA 5.020 5.020 4.733 0.287 RESID 127 (I): CA 61.670 61.670 59.526 2.143 RESID 127 (I): CB 40.200 40.200 37.232 2.968 RESID 127 (I): H 8.785 8.785 8.252 0.533 RESID 128 (F): N 126.381 126.381 128.233 -1.852 RESID 128 (F): HA 5.260 5.260 4.819 0.441 RESID 128 (F): CA 56.050 56.050 56.435 -0.385 RESID 128 (F): CB 42.730 42.730 43.137 -0.407 RESID 128 (F): H 10.070 10.070 9.224 0.846 RESID 129 (K): N 118.294 118.294 121.963 -3.669 RESID 129 (K): HA 5.310 5.310 4.166 1.144 RESID 129 (K): CA 54.740 54.740 53.272 1.468 RESID 129 (K): CB 37.070 37.070 37.129 -0.059 RESID 129 (K): H 8.866 8.866 7.186 1.680 RESID 130 (K): N 123.147 123.147 119.210 3.937 RESID 130 (K): HA 4.090 4.090 4.381 -0.291 RESID 130 (K): CA 57.790 57.790 54.311 3.479 RESID 130 (K): CB 33.020 33.020 34.120 -1.100 RESID 130 (K): H 9.057 9.057 8.027 1.030 N HA C CA CB H RESID 3 (D): -2.325 0.406 ----- -0.813 -0.733 -0.708 RESID 4 (S): 1.826 -0.442 ----- 1.278 -0.414 -0.342 RESID 5 (T): -3.218 0.541 ----- -0.395 0.186 -0.484 RESID 6 (W): 0.524 -0.128 ----- 0.618 1.564 0.289 RESID 7 (K): 0.165 0.468 ----- -0.065 0.595 1.229 RESID 8 (V): 2.674 -0.820 ----- 0.862 -1.163 0.753 RESID 9 (D): -1.133 0.266 ----- -0.289 4.178 1.382 RESID 10 (R): -5.132 0.069 ----- 0.228 -1.131 0.202 RESID 11 (S): -2.408 0.494 ----- 0.605 0.432 0.312 RESID 12 (E): -0.069 0.104 ----- 0.302 0.783 0.829 RESID 13 (N): 2.806 0.407 ----- -0.711 1.915 0.272 RESID 14 (Y): 0.867 0.381 ----- -0.577 1.746 -0.153 RESID 15 (D): 0.593 -0.358 ----- 0.852 1.169 -0.208 RESID 16 (K): -1.309 -0.102 ----- -0.975 -0.927 0.278 RESID 17 (F): 3.892 -0.336 ----- 1.893 2.047 -0.686 RESID 18 (M): -0.377 -1.018 ----- 1.190 2.034 0.515 RESID 19 (E): 0.605 -0.401 ----- 1.808 0.560 0.646 RESID 20 (K): 3.932 -0.060 ----- -1.024 -0.749 0.073 RESID 21 (M): -0.587 -0.520 ----- 0.074 -1.286 -0.020 RESID 22 (G): -0.638 ----- ----- 0.368 ----- 0.040 RESID 23 (V): 0.528 -0.232 ----- 1.292 0.667 -0.581 RESID 24 (N): 2.383 -0.139 ----- -0.002 -0.502 0.019 RESID 25 (I): 1.168 -0.367 ----- 2.472 0.513 -0.007 RESID 26 (V): 0.823 0.154 ----- -0.536 0.502 -0.269 RESID 27 (K): 1.801 -0.101 ----- 0.360 0.617 -0.292 RESID 28 (R): -0.238 -0.287 ----- 2.051 1.093 0.797 RESID 29 (K): -0.010 0.189 ----- -0.223 0.278 -0.766 RESID 30 (L): 2.917 -0.163 ----- 1.136 0.064 -0.004 RESID 31 (A): -0.490 -0.051 ----- 0.859 0.953 0.747 RESID 32 (A): -2.521 0.826 ----- 0.040 -0.306 -0.552 RESID 33 (H): 6.802 0.546 ----- -2.153 -0.610 0.363 RESID 34 (D): -4.519 -0.223 ----- -2.767 -0.067 -0.648 RESID 35 (N): 0.968 -0.504 ----- 1.103 0.258 0.874 RESID 36 (L): -4.135 ----- ----- 2.715 -2.475 -0.806 RESID 37 (K): -1.113 0.703 ----- 0.846 1.834 0.687 RESID 38 (L): -5.604 0.786 ----- -1.032 1.622 -0.068 RESID 39 (T): -1.047 0.331 ----- 1.642 -0.604 1.509 RESID 40 (I): 3.709 0.278 ----- 1.443 -0.036 -0.450 RESID 41 (T): -2.089 -0.559 ----- 0.643 0.882 -0.205 RESID 42 (Q): 5.903 ----- ----- -0.919 0.049 0.575 RESID 43 (E): 2.477 -0.202 ----- -0.913 0.283 0.435 RESID 44 (G): 1.951 ----- ----- 1.387 ----- 0.613 RESID 45 (N): 5.503 0.353 ----- -0.392 0.794 0.264 RESID 46 (K): 0.196 0.357 ----- 0.719 -0.618 0.084 RESID 47 (F): 7.266 -0.300 ----- 2.015 2.180 0.141 RESID 48 (T): -4.804 0.345 ----- 0.239 1.538 -0.008 RESID 49 (V): 1.645 0.380 ----- 0.376 1.744 1.909 RESID 50 (K): -0.679 0.528 ----- 0.281 -0.985 0.610 RESID 51 (E): 3.068 -0.166 ----- 0.501 -1.560 0.578 RESID 52 (S): 0.116 ----- ----- -0.931 -0.952 0.708 RESID 53 (S): 0.017 ----- ----- -0.288 2.535 0.465 RESID 54 (A): -4.447 -0.454 ----- -0.009 -0.832 0.163 RESID 55 (F): -3.856 ----- ----- ----- ----- 0.047 RESID 57 (N): 2.348 0.743 ----- 0.901 -0.527 0.103 RESID 58 (I): -0.443 0.250 ----- -0.009 1.038 0.804 RESID 59 (E): 2.687 0.769 ----- 4.416 0.878 0.293 RESID 60 (V): 8.236 0.304 ----- -0.191 0.252 1.370 RESID 61 (V): -3.096 1.260 ----- -2.860 2.214 0.043 RESID 62 (F): -4.047 -0.026 ----- 0.403 -1.279 -0.722 RESID 63 (E): -0.521 0.771 ----- -1.129 -1.669 0.817 RESID 64 (L): 1.570 0.144 ----- 1.732 0.167 0.772 RESID 65 (G): -5.174 ----- ----- 1.411 ----- 0.824 RESID 66 (V): 3.255 -0.293 ----- 3.302 -1.650 0.336 RESID 67 (T): 8.436 -0.362 ----- 2.351 -0.523 0.650 RESID 68 (F): 2.797 0.598 ----- -1.185 1.145 1.206 RESID 69 (N): -2.078 0.285 ----- -1.143 -0.172 0.150 RESID 70 (Y): -2.274 ----- ----- ----- ----- 0.446 RESID 73 (A): ----- -0.396 ----- 0.379 -1.100 ----- RESID 74 (D): -6.862 ----- ----- -2.007 -1.427 0.095 RESID 75 (G): 1.193 ----- ----- -0.947 ----- -0.566 RESID 76 (T): 3.960 ----- ----- 3.929 -2.517 -0.617 RESID 77 (E): 9.328 ----- ----- 0.525 0.825 -0.014 RESID 78 (L): 0.585 0.292 ----- -1.174 1.860 1.093 RESID 79 (R): ----- 0.002 ----- -0.413 0.452 ----- RESID 80 (G): 3.461 ----- ----- 1.456 ----- 0.398 RESID 81 (T): -5.769 -0.356 ----- -2.123 2.013 -0.957 RESID 82 (W): -0.384 0.422 ----- -0.329 0.625 1.246 RESID 83 (S): -3.280 0.665 ----- 0.389 -0.801 0.189 RESID 84 (L): 1.062 0.336 ----- 0.710 -0.112 0.208 RESID 85 (E): 1.814 0.056 ----- 0.402 1.913 0.225 RESID 86 (G): 0.887 ----- ----- 0.322 ----- 0.397 RESID 87 (N): -1.300 -0.158 ----- 0.328 -0.775 0.288 RESID 88 (K): -0.927 0.173 ----- 1.012 -0.545 0.128 RESID 89 (L): -1.442 0.137 ----- 0.076 -1.168 -0.208 RESID 90 (I): 0.534 -0.183 ----- 1.175 -2.195 0.648 RESID 91 (G): 9.396 ----- ----- 1.409 ----- 0.921 RESID 92 (K): 8.709 -0.537 ----- 0.209 -3.867 -0.752 RESID 93 (F): 1.634 0.195 ----- -0.927 0.075 -0.658 RESID 94 (K): 0.162 -0.355 ----- -0.064 0.351 0.158 RESID 95 (R): -4.190 -0.222 ----- -0.688 0.260 -0.210 RESID 96 (T): -1.170 -0.125 ----- -1.649 -0.195 0.080 RESID 97 (D): 0.763 -0.118 ----- -0.359 -2.192 0.353 RESID 98 (N): 1.797 0.002 ----- -1.657 -0.237 1.001 RESID 99 (G): -0.576 ----- ----- 0.176 ----- -0.401 RESID 100 (N): 1.782 0.251 ----- -0.791 -0.446 0.707 RESID 101 (E): -1.370 0.339 ----- 0.312 0.575 0.321 RESID 102 (L): 0.292 -0.244 ----- 0.992 -0.226 0.281 RESID 103 (N): -2.740 0.361 ----- -0.513 0.437 -1.035 RESID 104 (T): 3.008 0.476 ----- -2.496 0.028 0.240 RESID 105 (V): ----- 1.094 ----- -0.333 3.087 ----- RESID 106 (R): -4.135 ----- ----- 0.638 1.013 0.247 RESID 107 (E): -5.688 0.197 ----- 1.118 1.391 0.369 RESID 108 (I): -0.730 0.589 ----- -1.361 1.433 0.272 RESID 109 (I): 1.294 0.186 ----- 0.333 0.732 0.933 RESID 110 (G): 2.812 ----- ----- 1.405 ----- 0.603 RESID 111 (D): -1.398 -0.066 ----- -0.098 0.184 0.176 RESID 112 (E): 1.343 0.430 ----- 1.443 -0.308 -0.378 RESID 113 (L): 2.789 -0.498 ----- 0.511 -2.995 -0.464 RESID 114 (V): 2.623 0.017 ----- 2.702 0.296 0.642 RESID 115 (Q): 0.419 0.803 ----- -0.613 -1.237 0.391 RESID 116 (T): 2.016 0.087 ----- 0.382 0.700 0.458 RESID 117 (Y): 0.008 -0.920 ----- 0.665 -0.195 -0.323 RESID 118 (V): 0.349 0.287 ----- 1.034 -0.454 -0.499 RESID 119 (Y): -0.948 -0.388 ----- 2.095 2.283 -0.298 RESID 120 (E): -2.219 -0.221 ----- -2.113 0.690 0.962 RESID 121 (G): -7.148 ----- ----- -0.223 ----- -0.160 RESID 122 (V): -0.279 -0.118 ----- 1.061 -0.684 0.531 RESID 123 (E): -0.203 0.355 ----- -1.212 -0.173 -0.291 RESID 124 (A): -2.695 0.372 ----- 0.249 2.229 -0.083 RESID 125 (K): -6.804 0.375 ----- 0.332 1.576 0.355 RESID 126 (R): -0.733 0.071 ----- 0.984 0.455 0.048 RESID 127 (I): -3.646 0.287 ----- 2.143 2.968 0.533 RESID 128 (F): -1.852 0.441 ----- -0.385 -0.407 0.846 RESID 129 (K): -3.669 1.144 ----- 1.468 -0.059 1.680 RESID 130 (K): 3.937 -0.291 ----- 3.479 -1.100 1.030 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 123 Average Difference: -0.125 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 126 Average Difference: -0.083 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 124 Average Difference: -0.329 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 114 Average Difference: -0.200 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 123 Average Difference: -0.239 +/- 0.579 ppm