For BMRB entry 18046: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.330 -1.127 RESID 2 (R): HA 5.050 5.050 4.983 0.067 RESID 2 (R): C 172.726 172.726 174.612 -1.886 RESID 2 (R): CA 55.200 55.200 54.720 0.480 RESID 2 (R): CB 29.900 29.900 32.356 -2.456 RESID 2 (R): H 8.108 8.108 7.918 0.190 RESID 3 (L): N 125.261 125.261 118.336 6.925 RESID 3 (L): HA 5.220 5.220 5.111 0.109 RESID 3 (L): C 174.166 174.166 175.302 -1.136 RESID 3 (L): CA 53.000 53.000 52.947 0.053 RESID 3 (L): CB 45.400 45.400 45.940 -0.540 RESID 3 (L): H 8.542 8.542 8.168 0.374 RESID 4 (F): N 123.490 123.490 116.595 6.895 RESID 4 (F): HA 5.100 5.100 4.791 0.309 RESID 4 (F): C 174.820 174.820 174.483 0.337 RESID 4 (F): CA 56.290 56.290 57.302 -1.012 RESID 4 (F): CB 41.350 41.350 41.042 0.308 RESID 4 (F): H 9.591 9.591 8.702 0.889 RESID 5 (E): N 125.718 125.718 125.284 0.434 RESID 5 (E): HA 4.020 4.020 4.750 -0.730 RESID 5 (E): C 174.892 174.892 175.414 -0.522 RESID 5 (E): CA 56.100 56.100 56.680 -0.580 RESID 5 (E): CB 32.850 32.850 30.311 2.539 RESID 5 (E): H 9.484 9.484 8.548 0.936 RESID 6 (C): N 127.915 127.915 124.979 2.936 RESID 6 (C): HA 5.020 5.020 5.177 -0.157 RESID 6 (C): C 172.378 172.378 173.920 -1.542 RESID 6 (C): CA 58.000 58.000 56.911 1.089 RESID 6 (C): CB 29.300 29.300 28.439 0.861 RESID 6 (C): H 8.937 8.937 8.231 0.706 RESID 7 (S): N 113.574 113.574 118.279 -4.705 RESID 7 (S): HA 5.420 5.420 4.876 0.544 RESID 7 (S): C 175.632 175.632 172.865 2.767 RESID 7 (S): CA 55.400 55.400 56.193 -0.793 RESID 7 (S): CB 65.900 65.900 65.609 0.291 RESID 7 (S): H 7.873 7.873 8.169 -0.296 RESID 8 (N): N 126.153 126.153 122.017 4.136 RESID 8 (N): HA 5.640 5.640 5.091 0.549 RESID 8 (N): C 178.392 178.392 175.807 2.585 RESID 8 (N): CA 51.500 51.500 52.515 -1.015 RESID 8 (N): CB 38.100 38.100 39.209 -1.109 RESID 8 (N): H 10.299 10.299 8.826 1.473 RESID 9 (K): N 123.420 123.420 123.127 0.293 RESID 9 (K): HA 4.230 4.230 4.185 0.045 RESID 9 (K): C 177.891 177.891 177.120 0.771 RESID 9 (K): CA 59.800 59.800 59.012 0.788 RESID 9 (K): CB 31.900 31.900 32.722 -0.822 RESID 9 (K): H 9.064 9.064 8.496 0.568 RESID 10 (T): N 110.292 110.292 108.300 1.992 RESID 10 (T): HA 4.480 4.480 4.494 -0.014 RESID 10 (T): C 175.392 175.392 175.818 -0.426 RESID 10 (T): CA 63.100 63.100 62.368 0.732 RESID 10 (T): CB 70.100 70.100 70.001 0.099 RESID 10 (T): H 8.525 8.525 7.892 0.633 RESID 11 (G): N 110.668 110.668 110.191 0.477 RESID 11 (G): C 172.867 172.867 173.654 -0.787 RESID 11 (G): CA 44.700 44.700 45.112 -0.412 RESID 11 (G): H 8.266 8.266 8.109 0.157 RESID 12 (R): N 118.170 118.170 120.301 -2.131 RESID 12 (R): HA 4.660 4.660 4.705 -0.045 RESID 12 (R): C 173.924 173.924 174.596 -0.672 RESID 12 (R): CA 53.900 53.900 54.733 -0.833 RESID 12 (R): CB 32.800 32.800 32.912 -0.112 RESID 12 (R): H 7.538 7.538 7.835 -0.297 RESID 13 (F): N 121.956 121.956 123.141 -1.185 RESID 13 (F): HA 4.534 4.534 4.608 -0.074 RESID 13 (F): C 174.005 174.005 174.298 -0.293 RESID 13 (F): CA 59.500 59.500 57.540 1.960 RESID 13 (F): CB 39.000 39.000 39.923 -0.923 RESID 13 (F): H 8.926 8.926 8.625 0.301 RESID 14 (L): N 129.824 129.824 127.125 2.699 RESID 14 (L): HA 4.310 4.310 4.231 0.079 RESID 14 (L): C 173.801 173.801 174.133 -0.332 RESID 14 (L): CA 54.200 54.200 52.905 1.295 RESID 14 (L): CB 46.600 46.600 45.063 1.537 RESID 14 (L): H 8.114 8.114 7.312 0.802 RESID 15 (A): N 125.201 125.201 125.400 -0.199 RESID 15 (A): HA 5.530 5.530 4.388 1.142 RESID 15 (A): C 177.178 177.178 176.556 0.622 RESID 15 (A): CA 49.800 49.800 51.339 -1.539 RESID 15 (A): CB 20.800 20.800 20.252 0.548 RESID 15 (A): H 8.234 8.234 8.182 0.052 RESID 16 (T): N 119.393 119.393 119.187 0.206 RESID 16 (T): HA 4.654 4.654 4.552 0.102 RESID 16 (T): C 173.434 173.434 172.245 1.189 RESID 16 (T): CA 61.261 61.261 60.826 0.435 RESID 16 (T): CB 71.500 71.500 71.641 -0.141 RESID 16 (T): H 9.149 9.149 7.998 1.151 RESID 17 (E): N 128.928 128.928 122.814 6.114 RESID 17 (E): HA 4.390 4.390 4.430 -0.040 RESID 17 (E): C 175.799 175.799 175.104 0.695 RESID 17 (E): CA 56.800 56.800 54.820 1.980 RESID 17 (E): CB 29.400 29.400 31.823 -2.423 RESID 17 (E): H 9.269 9.269 8.508 0.761 RESID 18 (I): N 129.185 129.185 125.869 3.316 RESID 18 (I): HA 4.390 4.390 4.135 0.255 RESID 18 (I): C 176.202 176.202 174.788 1.414 RESID 18 (I): CA 59.700 59.700 58.677 1.023 RESID 18 (I): CB 38.100 38.100 39.972 -1.872 RESID 18 (I): H 8.814 8.814 8.318 0.496 RESID 19 (V): N 127.068 127.068 125.900 1.168 RESID 19 (V): HA 4.280 4.280 3.628 0.652 RESID 19 (V): C 175.632 175.632 175.620 0.012 RESID 19 (V): CA 62.600 62.600 63.180 -0.580 RESID 19 (V): CB 32.500 32.500 32.311 0.189 RESID 19 (V): H 8.600 8.600 8.113 0.487 RESID 20 (D): N 122.793 122.793 123.788 -0.995 RESID 20 (D): HA 4.290 4.290 4.192 0.098 RESID 20 (D): C 175.742 175.742 175.229 0.513 RESID 20 (D): CA 55.100 55.100 55.558 -0.458 RESID 20 (D): CB 39.000 39.000 39.913 -0.913 RESID 20 (D): H 9.037 9.037 8.353 0.684 RESID 21 (F): N 113.443 113.443 123.575 -10.132 RESID 21 (F): HA 4.810 4.810 4.754 0.056 RESID 21 (F): C 175.062 175.062 175.655 -0.593 RESID 21 (F): CA 56.200 56.200 55.425 0.775 RESID 21 (F): CB 41.900 41.900 42.458 -0.557 RESID 21 (F): H 6.542 6.542 7.750 -1.208 RESID 22 (T): N 112.200 112.200 112.509 -0.309 RESID 22 (T): HA 4.900 4.900 4.511 0.389 RESID 22 (T): C 175.307 175.307 175.322 -0.015 RESID 22 (T): CA 60.400 60.400 60.519 -0.119 RESID 22 (T): CB 73.300 73.300 70.959 2.341 RESID 22 (T): H 9.640 9.640 8.231 1.409 RESID 23 (Q): N 122.406 122.406 117.418 4.988 RESID 23 (Q): HA 3.680 3.680 4.078 -0.398 RESID 23 (Q): C 176.527 176.527 176.690 -0.163 RESID 23 (Q): CA 59.000 59.000 57.966 1.034 RESID 23 (Q): CB 27.600 27.600 28.321 -0.721 RESID 23 (Q): H 9.766 9.766 8.625 1.141 RESID 24 (D): N 114.153 114.153 119.108 -4.955 RESID 24 (D): HA 4.100 4.100 4.485 -0.385 RESID 24 (D): C 176.528 176.528 177.266 -0.738 RESID 24 (D): CA 55.900 55.900 56.190 -0.290 RESID 24 (D): CB 40.760 40.760 40.717 0.043 RESID 24 (D): H 7.760 7.760 7.743 0.017 RESID 25 (D): N 116.379 116.379 117.303 -0.924 RESID 25 (D): HA 4.540 4.540 4.737 -0.197 RESID 25 (D): C 175.059 175.059 176.305 -1.246 RESID 25 (D): CA 56.200 56.200 54.686 1.514 RESID 25 (D): CB 42.500 42.500 42.066 0.434 RESID 25 (D): H 7.655 7.655 7.990 -0.335 RESID 26 (L): N 118.095 118.095 122.290 -4.195 RESID 26 (L): HA 3.280 3.280 4.191 -0.911 RESID 26 (L): C 174.177 174.177 176.127 -1.950 RESID 26 (L): CA 53.900 53.900 55.407 -1.507 RESID 26 (L): CB 39.300 39.300 41.891 -2.591 RESID 26 (L): H 7.309 7.309 7.278 0.031 RESID 27 (D): N 127.757 127.757 125.528 2.229 RESID 27 (D): HA 4.800 4.800 4.546 0.254 RESID 27 (D): C 177.178 177.178 177.533 -0.355 RESID 27 (D): CA 54.500 54.500 55.407 -0.907 RESID 27 (D): CB 43.500 43.500 42.161 1.339 RESID 27 (D): H 8.612 8.612 8.304 0.308 RESID 28 (E): N 124.674 124.674 120.062 4.612 RESID 28 (E): HA 4.390 4.390 4.167 0.223 RESID 28 (E): C 175.019 175.019 176.348 -1.329 RESID 28 (E): CA 57.700 57.700 59.137 -1.437 RESID 28 (E): CB 29.600 29.600 30.190 -0.590 RESID 28 (E): H 8.632 8.632 8.769 -0.137 RESID 29 (N): N 115.882 115.882 118.364 -2.482 RESID 29 (N): HA 4.630 4.630 5.007 -0.377 RESID 29 (N): C 175.382 175.382 173.661 1.721 RESID 29 (N): CA 52.800 52.800 52.543 0.257 RESID 29 (N): CB 40.000 40.000 39.956 0.044 RESID 29 (N): H 9.360 9.360 8.314 1.046 RESID 30 (D): N 127.013 127.013 121.751 5.262 RESID 30 (D): HA 5.550 5.550 4.830 0.720 RESID 30 (D): C 172.009 172.009 174.516 -2.507 RESID 30 (D): CA 54.200 54.200 52.815 1.385 RESID 30 (D): CB 44.800 44.800 44.842 -0.042 RESID 30 (D): H 8.710 8.710 8.540 0.170 RESID 31 (V): N 112.784 112.784 120.714 -7.930 RESID 31 (V): HA 5.400 5.400 4.296 1.104 RESID 31 (V): C 173.273 173.273 175.186 -1.913 RESID 31 (V): CA 60.000 60.000 61.908 -1.908 RESID 31 (V): CB 34.800 34.800 31.344 3.456 RESID 31 (V): H 7.364 7.364 8.419 -1.055 RESID 32 (Y): N 120.917 120.917 126.338 -5.421 RESID 32 (Y): HA 5.670 5.670 5.416 0.254 RESID 32 (Y): C 174.735 174.735 175.516 -0.781 RESID 32 (Y): CA 56.800 56.800 55.447 1.353 RESID 32 (Y): CB 43.100 43.100 41.471 1.629 RESID 32 (Y): H 9.698 9.698 8.011 1.687 RESID 33 (L): N 119.790 119.790 119.591 0.199 RESID 33 (L): HA 5.710 5.710 4.645 1.065 RESID 33 (L): C 175.551 175.551 175.197 0.354 RESID 33 (L): CA 52.480 52.480 54.486 -2.006 RESID 33 (L): CB 44.285 44.285 44.030 0.255 RESID 33 (L): H 9.111 9.111 8.698 0.413 RESID 34 (L): N 125.829 125.829 126.479 -0.650 RESID 34 (L): HA 5.410 5.410 5.167 0.243 RESID 34 (L): C 174.819 174.819 174.750 0.069 RESID 34 (L): CA 53.320 53.320 53.389 -0.069 RESID 34 (L): CB 44.580 44.580 45.193 -0.613 RESID 34 (L): H 9.847 9.847 8.122 1.725 RESID 35 (D): N 126.739 126.739 128.431 -1.692 RESID 35 (D): HA 5.140 5.140 4.993 0.147 RESID 35 (D): C 176.690 176.690 175.578 1.112 RESID 35 (D): CA 53.600 53.600 53.915 -0.315 RESID 35 (D): CB 42.200 42.200 41.280 0.920 RESID 35 (D): H 9.740 9.740 8.640 1.100 RESID 36 (T): N 118.603 118.603 113.736 4.867 RESID 36 (T): HA 4.290 4.290 4.338 -0.048 RESID 36 (T): C 175.471 175.471 174.605 0.866 RESID 36 (T): CA 60.800 60.800 59.581 1.219 RESID 36 (T): CB 68.500 68.500 70.594 -2.094 RESID 36 (T): H 8.596 8.596 7.748 0.848 RESID 37 (W): N 122.021 122.021 122.253 -0.232 RESID 37 (W): HA 4.050 4.050 4.493 -0.443 RESID 37 (W): C 177.341 177.341 176.293 1.048 RESID 37 (W): CA 61.800 61.800 59.503 2.297 RESID 37 (W): CB 29.000 29.000 29.634 -0.634 RESID 37 (W): H 9.090 9.090 8.371 0.719 RESID 38 (D): N 117.786 117.786 117.877 -0.091 RESID 38 (D): HA 4.390 4.390 4.735 -0.345 RESID 38 (D): CA 56.000 56.000 56.230 -0.230 RESID 38 (D): CB 41.300 41.300 42.179 -0.879 RESID 38 (D): H 8.676 8.676 7.769 0.907 RESID 39 (Q): N 110.693 110.693 114.571 -3.878 RESID 39 (Q): HA 4.490 4.490 4.455 0.035 RESID 39 (Q): C 173.398 173.398 174.370 -0.972 RESID 39 (Q): CA 54.800 54.800 55.319 -0.519 RESID 39 (Q): CB 32.200 32.200 31.468 0.732 RESID 39 (Q): H 7.325 7.325 7.938 -0.613 RESID 40 (I): N 120.287 120.287 122.419 -2.132 RESID 40 (I): HA 4.980 4.980 4.630 0.350 RESID 40 (I): C 175.143 175.143 175.576 -0.433 RESID 40 (I): CA 60.100 60.100 61.658 -1.558 RESID 40 (I): CB 39.700 39.700 38.697 1.002 RESID 40 (I): H 8.663 8.663 8.629 0.034 RESID 41 (F): N 124.653 124.653 126.859 -2.206 RESID 41 (F): HA 5.490 5.490 4.899 0.591 RESID 41 (F): C 174.167 174.167 175.163 -0.996 RESID 41 (F): CA 57.400 57.400 57.027 0.373 RESID 41 (F): CB 42.200 42.200 40.167 2.033 RESID 41 (F): H 9.555 9.555 9.338 0.217 RESID 42 (F): N 128.681 128.681 125.286 3.395 RESID 42 (F): HA 5.580 5.580 4.905 0.675 RESID 42 (F): C 172.940 172.940 174.897 -1.957 RESID 42 (F): CA 54.700 54.700 55.824 -1.124 RESID 42 (F): CB 41.000 41.000 38.860 2.140 RESID 42 (F): H 9.647 9.647 8.414 1.233 RESID 43 (W): N 128.634 128.634 126.052 2.582 RESID 43 (W): HA 5.280 5.280 4.805 0.475 RESID 43 (W): C 175.877 175.877 174.678 1.199 RESID 43 (W): CA 58.000 58.000 56.631 1.369 RESID 43 (W): CB 32.200 32.200 29.835 2.365 RESID 43 (W): H 9.997 9.997 8.794 1.203 RESID 44 (I): N 126.166 126.166 126.441 -0.275 RESID 44 (I): HA 4.150 4.150 4.520 -0.370 RESID 44 (I): C 175.190 175.190 175.575 -0.385 RESID 44 (I): CA 60.500 60.500 60.309 0.191 RESID 44 (I): CB 39.300 39.300 39.315 -0.015 RESID 44 (I): H 8.359 8.359 7.806 0.553 RESID 45 (G): N 119.260 119.260 114.573 4.687 RESID 45 (G): C 176.163 176.163 174.554 1.609 RESID 45 (G): CA 46.600 46.600 44.978 1.622 RESID 45 (G): H 7.603 7.603 8.196 -0.593 RESID 46 (K): N 124.868 124.868 119.475 5.393 RESID 46 (K): HA 4.070 4.070 4.409 -0.339 RESID 46 (K): C 177.700 177.700 177.412 0.288 RESID 46 (K): CA 59.200 59.200 57.397 1.803 RESID 46 (K): CB 32.400 32.400 33.268 -0.868 RESID 46 (K): H 9.104 9.104 8.335 0.769 RESID 47 (G): N 106.230 106.230 107.711 -1.481 RESID 47 (G): C 175.326 175.326 174.001 1.325 RESID 47 (G): CA 44.200 44.200 45.274 -1.074 RESID 47 (G): H 8.954 8.954 8.080 0.874 RESID 48 (A): N 125.925 125.925 122.867 3.058 RESID 48 (A): HA 4.620 4.620 4.166 0.454 RESID 48 (A): C 177.829 177.829 177.506 0.323 RESID 48 (A): CA 52.700 52.700 52.332 0.368 RESID 48 (A): CB 19.900 19.900 18.682 1.218 RESID 48 (A): H 7.484 7.484 7.909 -0.425 RESID 49 (N): N 119.683 119.683 123.293 -3.610 RESID 49 (N): HA 5.100 5.100 4.595 0.505 RESID 49 (N): C 175.874 175.874 176.963 -1.089 RESID 49 (N): CA 51.600 51.600 53.834 -2.234 RESID 49 (N): CB 41.000 41.000 39.518 1.482 RESID 49 (N): H 8.921 8.921 8.344 0.577 RESID 50 (E): N 118.057 118.057 120.903 -2.846 RESID 50 (E): HA 4.000 4.000 4.115 -0.115 RESID 50 (E): C 178.722 178.722 178.219 0.503 RESID 50 (E): CA 59.600 59.600 59.427 0.173 RESID 50 (E): CB 29.600 29.600 29.712 -0.112 RESID 50 (E): H 8.828 8.828 9.021 -0.193 RESID 51 (S): N 115.397 115.397 114.768 0.629 RESID 51 (S): HA 4.350 4.350 4.214 0.136 RESID 51 (S): C 177.932 177.932 176.337 1.595 RESID 51 (S): CA 61.800 61.800 61.341 0.459 RESID 51 (S): CB 62.700 62.700 62.800 -0.099 RESID 51 (S): H 8.401 8.401 8.385 0.016 RESID 52 (E): N 122.271 122.271 122.157 0.114 RESID 52 (E): HA 4.100 4.100 4.097 0.003 RESID 52 (E): C 177.665 177.665 178.478 -0.813 RESID 52 (E): CA 59.200 59.200 59.847 -0.647 RESID 52 (E): CB 28.400 28.400 28.917 -0.517 RESID 52 (E): H 8.566 8.566 8.377 0.189 RESID 53 (K): N 119.319 119.319 118.339 0.980 RESID 53 (K): HA 4.040 4.040 3.965 0.075 RESID 53 (K): C 178.727 178.727 178.401 0.326 RESID 53 (K): CA 60.900 60.900 59.166 1.734 RESID 53 (K): CB 32.600 32.600 32.167 0.433 RESID 53 (K): H 7.704 7.704 7.558 0.146 RESID 54 (E): N 119.268 119.268 118.848 0.420 RESID 54 (E): HA 4.060 4.060 4.121 -0.061 RESID 54 (E): C 179.211 179.211 178.307 0.904 RESID 54 (E): CA 59.500 59.500 59.018 0.482 RESID 54 (E): CB 29.900 29.900 29.716 0.184 RESID 54 (E): H 8.173 8.173 7.309 0.864 RESID 55 (A): N 121.311 121.311 121.933 -0.622 RESID 55 (A): HA 3.950 3.950 3.814 0.136 RESID 55 (A): C 180.920 180.920 179.345 1.575 RESID 55 (A): CA 54.500 54.500 54.673 -0.173 RESID 55 (A): CB 15.800 15.800 17.126 -1.326 RESID 55 (A): H 7.954 7.954 8.335 -0.381 RESID 56 (A): N 123.395 123.395 119.373 4.022 RESID 56 (A): HA 4.020 4.020 4.135 -0.115 RESID 56 (A): C 178.383 178.383 178.927 -0.544 RESID 56 (A): CA 55.400 55.400 54.574 0.826 RESID 56 (A): CB 19.600 19.600 18.302 1.298 RESID 56 (A): H 8.393 8.393 8.094 0.299 RESID 57 (A): N 120.754 120.754 121.001 -0.247 RESID 57 (A): HA 3.920 3.920 3.834 0.086 RESID 57 (A): C 180.433 180.433 179.528 0.905 RESID 57 (A): CA 55.700 55.700 54.682 1.018 RESID 57 (A): CB 17.700 17.700 18.488 -0.788 RESID 57 (A): H 7.690 7.690 7.341 0.349 RESID 58 (E): N 118.337 118.337 118.353 -0.016 RESID 58 (E): HA 4.100 4.100 4.105 -0.005 RESID 58 (E): C 179.210 179.210 178.996 0.214 RESID 58 (E): CA 59.200 59.200 59.234 -0.034 RESID 58 (E): CB 29.300 29.300 29.703 -0.403 RESID 58 (E): H 7.423 7.423 7.849 -0.426 RESID 59 (T): N 118.744 118.744 115.549 3.195 RESID 59 (T): HA 3.860 3.860 4.012 -0.152 RESID 59 (T): C 175.722 175.722 175.934 -0.212 RESID 59 (T): CA 67.420 67.420 65.932 1.488 RESID 59 (T): CB 68.590 68.590 68.342 0.248 RESID 59 (T): H 8.354 8.354 8.383 -0.029 RESID 60 (A): N 122.991 122.991 122.962 0.029 RESID 60 (A): HA 3.730 3.730 3.777 -0.047 RESID 60 (A): C 178.155 178.155 179.161 -1.006 RESID 60 (A): CA 55.700 55.700 55.034 0.666 RESID 60 (A): CB 17.800 17.800 18.092 -0.292 RESID 60 (A): H 8.294 8.294 7.416 0.878 RESID 61 (Q): N 113.649 113.649 116.926 -3.277 RESID 61 (Q): HA 3.990 3.990 3.915 0.075 RESID 61 (Q): C 178.640 178.640 178.246 0.394 RESID 61 (Q): CA 58.920 58.920 59.706 -0.787 RESID 61 (Q): CB 28.460 28.460 28.160 0.300 RESID 61 (Q): H 7.215 7.215 8.223 -1.008 RESID 62 (E): N 120.684 120.684 118.699 1.985 RESID 62 (E): HA 4.040 4.040 4.005 0.035 RESID 62 (E): C 179.047 179.047 178.951 0.096 RESID 62 (E): CA 59.200 59.200 59.126 0.075 RESID 62 (E): CB 29.300 29.300 29.284 0.016 RESID 62 (E): H 8.126 8.126 7.796 0.330 RESID 63 (Y): N 122.118 122.118 120.513 1.605 RESID 63 (Y): HA 4.230 4.230 4.156 0.074 RESID 63 (Y): C 178.643 178.643 177.266 1.377 RESID 63 (Y): CA 60.100 60.100 60.859 -0.760 RESID 63 (Y): CB 37.800 37.800 38.617 -0.817 RESID 63 (Y): H 8.796 8.796 7.713 1.083 RESID 64 (L): N 119.163 119.163 118.357 0.806 RESID 64 (L): HA 3.680 3.680 3.895 -0.215 RESID 64 (L): C 178.475 178.475 179.498 -1.023 RESID 64 (L): CA 58.000 58.000 58.089 -0.089 RESID 64 (L): CB 42.500 42.500 40.688 1.812 RESID 64 (L): H 7.799 7.799 7.679 0.120 RESID 65 (R): N 116.868 116.868 115.913 0.955 RESID 65 (R): HA 4.070 4.070 4.073 -0.003 RESID 65 (R): C 177.464 177.464 177.115 0.349 RESID 65 (R): CA 58.600 58.600 57.952 0.648 RESID 65 (R): CB 30.800 30.800 30.037 0.763 RESID 65 (R): H 7.842 7.842 7.629 0.213 RESID 66 (S): N 112.527 112.527 112.346 0.181 RESID 66 (S): HA 4.360 4.360 4.231 0.129 RESID 66 (S): C 174.087 174.087 174.842 -0.755 RESID 66 (S): CA 59.440 59.440 59.639 -0.199 RESID 66 (S): CB 64.120 64.120 63.475 0.645 RESID 66 (S): H 7.907 7.907 7.593 0.314 RESID 67 (H): N 123.090 123.090 121.674 1.416 RESID 67 (H): HA 4.660 4.660 4.762 -0.102 RESID 67 (H): CA 55.400 55.400 52.647 2.753 RESID 67 (H): CB 29.600 29.600 30.658 -1.058 RESID 67 (H): H 7.515 7.515 7.338 0.177 RESID 68 (P): C 176.365 176.365 176.993 -0.628 RESID 68 (P): CB 38.360 38.360 32.343 6.017 RESID 69 (G): N 124.202 124.202 105.836 18.366 RESID 69 (G): C 174.331 174.331 173.441 0.890 RESID 69 (G): CA 45.700 45.700 44.620 1.080 RESID 69 (G): H 8.166 8.166 8.264 -0.098 RESID 70 (S): N 115.467 115.467 116.276 -0.809 RESID 70 (S): HA 4.450 4.450 4.577 -0.127 RESID 70 (S): C 174.329 174.329 175.613 -1.284 RESID 70 (S): CA 58.640 58.640 59.000 -0.360 RESID 70 (S): CB 63.040 63.040 64.325 -1.285 RESID 70 (S): H 8.280 8.280 8.823 -0.543 RESID 71 (R): N 120.585 120.585 121.024 -0.439 RESID 71 (R): HA 4.230 4.230 4.544 -0.314 RESID 71 (R): C 175.793 175.793 175.505 0.288 RESID 71 (R): CA 55.100 55.100 55.489 -0.389 RESID 71 (R): CB 31.400 31.400 30.506 0.894 RESID 71 (R): H 8.341 8.341 8.323 0.018 RESID 72 (D): N 120.258 120.258 118.407 1.851 RESID 72 (D): HA 4.440 4.440 4.385 0.055 RESID 72 (D): C 178.038 178.038 176.865 1.173 RESID 72 (D): CA 54.530 54.530 56.832 -2.302 RESID 72 (D): CB 40.770 40.770 40.316 0.454 RESID 72 (D): H 8.471 8.471 8.381 0.090 RESID 73 (L): N 127.518 127.518 115.965 11.553 RESID 73 (L): HA 4.090 4.090 4.252 -0.162 RESID 73 (L): C 177.417 177.417 177.376 0.041 RESID 73 (L): CA 57.000 57.000 55.998 1.002 RESID 73 (L): CB 41.000 41.000 42.613 -1.613 RESID 73 (L): H 8.826 8.826 7.785 1.041 RESID 74 (D): N 117.787 117.787 116.667 1.120 RESID 74 (D): HA 4.740 4.740 4.494 0.246 RESID 74 (D): C 175.765 175.765 176.716 -0.951 RESID 74 (D): CA 53.900 53.900 55.871 -1.971 RESID 74 (D): CB 40.470 40.470 40.906 -0.436 RESID 74 (D): H 8.480 8.480 8.110 0.370 RESID 75 (T): N 119.682 119.682 117.443 2.239 RESID 75 (T): HA 4.210 4.210 4.362 -0.152 RESID 75 (T): CA 62.440 62.440 61.752 0.688 RESID 75 (T): CB 70.940 70.940 69.142 1.798 RESID 75 (T): H 7.303 7.303 7.578 -0.275 RESID 76 (P): HA 4.240 4.240 4.395 -0.155 RESID 76 (P): C 174.823 174.823 175.735 -0.912 RESID 76 (P): CA 63.600 63.600 62.517 1.083 RESID 76 (P): CB 33.100 33.100 32.233 0.867 RESID 77 (I): N 121.906 121.906 120.586 1.320 RESID 77 (I): HA 4.990 4.990 3.895 1.095 RESID 77 (I): C 176.571 176.571 176.541 0.030 RESID 77 (I): CA 59.500 59.500 60.481 -0.981 RESID 77 (I): CB 38.100 38.100 39.275 -1.175 RESID 77 (I): H 8.052 8.052 7.907 0.145 RESID 78 (I): N 130.054 130.054 127.982 2.072 RESID 78 (I): HA 4.300 4.300 4.018 0.282 RESID 78 (I): C 175.471 175.471 175.299 0.172 RESID 78 (I): CA 59.800 59.800 60.805 -1.005 RESID 78 (I): CB 39.300 39.300 36.979 2.321 RESID 78 (I): H 8.977 8.977 8.317 0.660 RESID 79 (V): N 130.072 130.072 127.661 2.411 RESID 79 (V): HA 4.690 4.690 3.955 0.735 RESID 79 (V): C 176.024 176.024 175.871 0.153 RESID 79 (V): CA 63.900 63.900 63.512 0.388 RESID 79 (V): CB 31.700 31.700 31.887 -0.187 RESID 79 (V): H 8.872 8.872 8.002 0.870 RESID 80 (V): N 129.055 129.055 126.283 2.772 RESID 80 (V): HA 4.420 4.420 4.310 0.110 RESID 80 (V): C 173.028 173.028 174.574 -1.546 RESID 80 (V): CA 60.000 60.000 60.606 -0.606 RESID 80 (V): CB 35.400 35.400 34.342 1.058 RESID 80 (V): H 9.608 9.608 8.204 1.404 RESID 81 (K): N 123.854 123.854 122.099 1.755 RESID 81 (K): HA 4.170 4.170 4.877 -0.707 RESID 81 (K): C 175.225 175.225 175.821 -0.596 RESID 81 (K): CA 55.100 55.100 54.755 0.345 RESID 81 (K): CB 34.200 34.200 35.259 -1.059 RESID 81 (K): H 8.441 8.441 8.369 0.072 RESID 82 (Q): N 121.237 121.237 120.351 0.886 RESID 82 (Q): HA 3.960 3.960 4.098 -0.138 RESID 82 (Q): C 177.016 177.016 176.503 0.513 RESID 82 (Q): CA 56.500 56.500 56.834 -0.334 RESID 82 (Q): CB 28.100 28.100 28.170 -0.070 RESID 82 (Q): H 6.493 6.493 8.627 -2.134 RESID 83 (G): N 118.629 118.629 113.980 4.649 RESID 83 (G): C 174.491 174.491 172.941 1.550 RESID 83 (G): CA 45.400 45.400 44.342 1.058 RESID 83 (G): H 10.072 10.072 8.414 1.658 RESID 84 (F): N 120.834 120.834 120.227 0.607 RESID 84 (F): HA 4.910 4.910 4.629 0.281 RESID 84 (F): C 177.056 177.056 174.368 2.688 RESID 84 (F): CA 56.500 56.500 57.259 -0.759 RESID 84 (F): CB 38.700 38.700 40.750 -2.050 RESID 84 (F): H 8.431 8.431 7.267 1.164 RESID 85 (E): N 125.174 125.174 125.272 -0.098 RESID 85 (E): HA 4.110 4.110 4.788 -0.678 RESID 85 (E): CA 56.880 56.880 52.716 4.164 RESID 85 (E): CB 28.170 28.170 31.357 -3.187 RESID 85 (E): H 10.207 10.207 8.541 1.666 RESID 87 (P): HA 4.750 4.750 4.572 0.178 RESID 87 (P): C 178.401 178.401 178.234 0.167 RESID 87 (P): CA 64.500 64.500 64.999 -0.499 RESID 87 (P): CB 31.400 31.400 32.017 -0.617 RESID 88 (T): N 107.088 107.088 112.225 -5.137 RESID 88 (T): HA 4.080 4.080 4.114 -0.034 RESID 88 (T): C 174.325 174.325 175.638 -1.313 RESID 88 (T): CA 63.200 63.200 65.443 -2.243 RESID 88 (T): CB 68.300 68.300 68.522 -0.222 RESID 88 (T): H 7.316 7.316 8.305 -0.989 RESID 89 (F): N 119.031 119.031 122.229 -3.198 RESID 89 (F): HA 3.920 3.920 3.941 -0.021 RESID 89 (F): C 175.661 175.661 177.321 -1.660 RESID 89 (F): CA 60.000 60.000 60.927 -0.927 RESID 89 (F): CB 41.060 41.060 38.791 2.269 RESID 89 (F): H 7.437 7.437 7.905 -0.468 RESID 90 (T): N 107.216 107.216 116.425 -9.209 RESID 90 (T): HA 3.210 3.210 3.320 -0.110 RESID 90 (T): C 177.340 177.340 176.412 0.928 RESID 90 (T): CA 65.000 65.000 67.138 -2.138 RESID 90 (T): CB 68.200 68.200 67.836 0.364 RESID 90 (T): H 7.675 7.675 7.931 -0.256 RESID 91 (G): N 106.674 106.674 108.979 -2.305 RESID 91 (G): C 174.591 174.591 174.471 0.120 RESID 91 (G): CA 46.300 46.300 45.293 1.007 RESID 91 (G): H 7.865 7.865 7.297 0.568 RESID 92 (W): N 117.951 117.951 118.879 -0.928 RESID 92 (W): HA 4.490 4.490 4.230 0.260 RESID 92 (W): C 174.042 174.042 175.476 -1.434 RESID 92 (W): CA 57.470 57.470 57.053 0.417 RESID 92 (W): CB 29.630 29.630 29.146 0.483 RESID 92 (W): H 7.018 7.018 7.151 -0.133 RESID 93 (F): N 118.863 118.863 115.941 2.922 RESID 93 (F): HA 4.610 4.610 4.454 0.156 RESID 93 (F): C 175.872 175.872 176.452 -0.580 RESID 93 (F): CA 56.900 56.900 55.816 1.084 RESID 93 (F): CB 40.800 40.800 40.824 -0.024 RESID 93 (F): H 7.956 7.956 7.632 0.324 RESID 94 (M): N 121.781 121.781 118.535 3.246 RESID 94 (M): HA 4.200 4.200 4.198 0.002 RESID 94 (M): C 175.794 175.794 176.284 -0.490 RESID 94 (M): CA 57.900 57.900 56.996 0.904 RESID 94 (M): CB 32.300 32.300 32.490 -0.190 RESID 94 (M): H 8.825 8.825 8.390 0.435 RESID 95 (A): N 120.648 120.648 122.242 -1.594 RESID 95 (A): HA 4.440 4.440 4.450 -0.010 RESID 95 (A): C 175.600 175.600 176.376 -0.776 RESID 95 (A): CA 51.800 51.800 50.928 0.872 RESID 95 (A): CB 20.800 20.800 18.887 1.913 RESID 95 (A): H 8.037 8.037 7.573 0.464 RESID 96 (W): N 121.009 121.009 123.703 -2.694 RESID 96 (W): HA 4.210 4.210 4.449 -0.239 RESID 96 (W): C 174.409 174.409 175.836 -1.427 RESID 96 (W): CA 57.800 57.800 57.471 0.329 RESID 96 (W): CB 30.500 30.500 30.062 0.438 RESID 96 (W): H 8.481 8.481 8.446 0.035 RESID 97 (D): N 128.963 128.963 121.940 7.023 RESID 97 (D): HA 5.090 5.090 5.092 -0.002 RESID 97 (D): CA 49.560 49.560 51.188 -1.628 RESID 97 (D): CB 42.530 42.530 43.217 -0.687 RESID 97 (D): H 8.850 8.850 9.039 -0.189 RESID 98 (P): HA 4.510 4.510 4.442 0.068 RESID 98 (P): C 177.169 177.169 177.411 -0.242 RESID 98 (P): CA 64.200 64.200 64.040 0.160 RESID 98 (P): CB 32.570 32.570 32.101 0.469 RESID 99 (L): N 118.381 118.381 119.991 -1.610 RESID 99 (L): HA 4.530 4.530 4.507 0.023 RESID 99 (L): C 177.338 177.338 178.159 -0.821 RESID 99 (L): CA 54.550 54.550 54.586 -0.036 RESID 99 (L): CB 40.750 40.750 40.454 0.296 RESID 99 (L): H 8.372 8.372 7.972 0.400 RESID 100 (C): N 119.396 119.396 119.214 0.182 RESID 100 (C): HA 3.610 3.610 4.311 -0.701 RESID 100 (C): C 174.820 174.820 176.130 -1.310 RESID 100 (C): CA 61.500 61.500 61.847 -0.347 RESID 100 (C): CB 27.300 27.300 26.539 0.761 RESID 100 (C): H 7.052 7.052 7.868 -0.816 RESID 101 (W): N 115.737 115.737 121.053 -5.316 RESID 101 (W): HA 4.780 4.780 4.640 0.140 RESID 101 (W): C 176.485 176.485 176.094 0.391 RESID 101 (W): CA 58.900 58.900 57.479 1.421 RESID 101 (W): CB 28.100 28.100 28.223 -0.123 RESID 101 (W): H 7.625 7.625 7.917 -0.292 RESID 102 (S): N 115.896 115.896 115.624 0.272 RESID 102 (S): HA 4.520 4.520 4.269 0.251 RESID 102 (S): C 174.333 174.333 175.318 -0.985 RESID 102 (S): CA 59.200 59.200 60.994 -1.794 RESID 102 (S): CB 64.100 64.100 63.001 1.099 RESID 102 (S): H 7.916 7.916 7.965 -0.049 RESID 103 (D): N 122.262 122.262 120.894 1.368 RESID 103 (D): HA 4.660 4.660 4.732 -0.072 RESID 103 (D): C 176.129 176.129 178.046 -1.917 RESID 103 (D): CA 54.700 54.700 55.503 -0.803 RESID 103 (D): CB 41.000 41.000 41.226 -0.226 RESID 103 (D): H 8.450 8.450 7.870 0.580 RESID 104 (R): N 120.795 120.795 119.325 1.470 RESID 104 (R): HA 4.330 4.330 3.848 0.482 RESID 104 (R): C 176.283 176.283 177.800 -1.517 RESID 104 (R): CA 56.200 56.200 58.351 -2.151 RESID 104 (R): CB 30.750 30.750 29.497 1.253 RESID 104 (R): H 8.117 8.117 8.257 -0.140 RESID 105 (K): N 122.131 122.131 116.552 5.579 RESID 105 (K): HA 4.345 4.345 4.213 0.132 RESID 105 (K): C 176.284 176.284 176.535 -0.251 RESID 105 (K): CA 56.300 56.300 57.156 -0.856 RESID 105 (K): CB 33.100 33.100 33.075 0.025 RESID 105 (K): H 8.294 8.294 7.606 0.688 RESID 106 (S): N 116.993 116.993 114.701 2.292 RESID 106 (S): HA 4.470 4.470 4.638 -0.168 RESID 106 (S): CA 58.300 58.300 57.307 0.993 RESID 106 (S): CB 64.200 64.200 65.234 -1.034 RESID 106 (S): H 8.235 8.235 7.617 0.618 N HA C CA CB H RESID 3 (L): 6.925 0.109 -1.136 0.053 -0.540 0.374 RESID 4 (F): 6.895 0.309 0.337 -1.012 0.308 0.889 RESID 5 (E): 0.434 -0.730 -0.522 -0.580 2.539 0.936 RESID 6 (C): 2.936 -0.157 -1.542 1.089 0.861 0.706 RESID 7 (S): -4.705 0.544 2.767 -0.793 0.291 -0.296 RESID 8 (N): 4.136 0.549 2.585 -1.015 -1.109 1.473 RESID 9 (K): 0.293 0.045 0.771 0.788 -0.822 0.568 RESID 10 (T): 1.992 -0.014 -0.426 0.732 0.099 0.633 RESID 11 (G): 0.477 ----- -0.787 -0.412 ----- 0.157 RESID 12 (R): -2.131 -0.045 -0.672 -0.833 -0.112 -0.297 RESID 13 (F): -1.185 -0.074 -0.293 1.960 -0.923 0.301 RESID 14 (L): 2.699 0.079 -0.332 1.295 1.537 0.802 RESID 15 (A): -0.199 1.142 0.622 -1.539 0.548 0.052 RESID 16 (T): 0.206 0.102 1.189 0.435 -0.141 1.151 RESID 17 (E): 6.114 -0.040 0.695 1.980 -2.423 0.761 RESID 18 (I): 3.316 0.255 1.414 1.023 -1.872 0.496 RESID 19 (V): 1.168 0.652 0.012 -0.580 0.189 0.487 RESID 20 (D): -0.995 0.098 0.513 -0.458 -0.913 0.684 RESID 21 (F): -10.132 0.056 -0.593 0.775 -0.557 -1.208 RESID 22 (T): -0.309 0.389 -0.015 -0.119 2.341 1.409 RESID 23 (Q): 4.988 -0.398 -0.163 1.034 -0.721 1.141 RESID 24 (D): -4.955 -0.385 -0.738 -0.290 0.043 0.017 RESID 25 (D): -0.924 -0.197 -1.246 1.514 0.434 -0.335 RESID 26 (L): -4.195 -0.911 -1.950 -1.507 -2.591 0.031 RESID 27 (D): 2.229 0.254 -0.355 -0.907 1.339 0.308 RESID 28 (E): 4.612 0.223 -1.329 -1.437 -0.590 -0.137 RESID 29 (N): -2.482 -0.377 1.721 0.257 0.044 1.046 RESID 30 (D): 5.262 0.720 -2.507 1.385 -0.042 0.170 RESID 31 (V): -7.930 1.104 -1.913 -1.908 3.456 -1.055 RESID 32 (Y): -5.421 0.254 -0.781 1.353 1.629 1.687 RESID 33 (L): 0.199 1.065 0.354 -2.006 0.255 0.413 RESID 34 (L): -0.650 0.243 0.069 -0.069 -0.613 1.725 RESID 35 (D): -1.692 0.147 1.112 -0.315 0.920 1.100 RESID 36 (T): 4.867 -0.048 0.866 1.219 -2.094 0.848 RESID 37 (W): -0.232 -0.443 1.048 2.297 -0.634 0.719 RESID 38 (D): -0.091 -0.345 ----- -0.230 -0.879 0.907 RESID 39 (Q): -3.878 0.035 -0.972 -0.519 0.732 -0.613 RESID 40 (I): -2.132 0.350 -0.433 -1.558 1.002 0.034 RESID 41 (F): -2.206 0.591 -0.996 0.373 2.033 0.217 RESID 42 (F): 3.395 0.675 -1.957 -1.124 2.140 1.233 RESID 43 (W): 2.582 0.475 1.199 1.369 2.365 1.203 RESID 44 (I): -0.275 -0.370 -0.385 0.191 -0.015 0.553 RESID 45 (G): 4.687 ----- 1.609 1.622 ----- -0.593 RESID 46 (K): 5.393 -0.339 0.288 1.803 -0.868 0.769 RESID 47 (G): -1.481 ----- 1.325 -1.074 ----- 0.874 RESID 48 (A): 3.058 0.454 0.323 0.368 1.218 -0.425 RESID 49 (N): -3.610 0.505 -1.089 -2.234 1.482 0.577 RESID 50 (E): -2.846 -0.115 0.503 0.173 -0.112 -0.193 RESID 51 (S): 0.629 0.136 1.595 0.459 -0.099 0.016 RESID 52 (E): 0.114 0.003 -0.813 -0.647 -0.517 0.189 RESID 53 (K): 0.980 0.075 0.326 1.734 0.433 0.146 RESID 54 (E): 0.420 -0.061 0.904 0.482 0.184 0.864 RESID 55 (A): -0.622 0.136 1.575 -0.173 -1.326 -0.381 RESID 56 (A): 4.022 -0.115 -0.544 0.826 1.298 0.299 RESID 57 (A): -0.247 0.086 0.905 1.018 -0.788 0.349 RESID 58 (E): -0.016 -0.005 0.214 -0.034 -0.403 -0.426 RESID 59 (T): 3.195 -0.152 -0.212 1.488 0.248 -0.029 RESID 60 (A): 0.029 -0.047 -1.006 0.666 -0.292 0.878 RESID 61 (Q): -3.277 0.075 0.394 -0.787 0.300 -1.008 RESID 62 (E): 1.985 0.035 0.096 0.075 0.016 0.330 RESID 63 (Y): 1.605 0.074 1.377 -0.760 -0.817 1.083 RESID 64 (L): 0.806 -0.215 -1.023 -0.089 1.812 0.120 RESID 65 (R): 0.955 -0.003 0.349 0.648 0.763 0.213 RESID 66 (S): 0.181 0.129 -0.755 -0.199 0.645 0.314 RESID 67 (H): 1.416 -0.102 ----- 2.753 -1.058 0.177 RESID 68 (P): ----- ----- -0.628 ----- 6.017 ----- RESID 69 (G): 18.366 ----- 0.890 1.080 ----- -0.098 RESID 70 (S): -0.809 -0.127 -1.284 -0.360 -1.285 -0.543 RESID 71 (R): -0.439 -0.314 0.288 -0.389 0.894 0.018 RESID 72 (D): 1.851 0.055 1.173 -2.302 0.454 0.090 RESID 73 (L): 11.553 -0.162 0.041 1.002 -1.613 1.041 RESID 74 (D): 1.120 0.246 -0.951 -1.971 -0.436 0.370 RESID 75 (T): 2.239 -0.152 ----- 0.688 1.798 -0.275 RESID 76 (P): ----- -0.155 -0.912 1.083 0.867 ----- RESID 77 (I): 1.320 1.095 0.030 -0.981 -1.175 0.145 RESID 78 (I): 2.072 0.282 0.172 -1.005 2.321 0.660 RESID 79 (V): 2.411 0.735 0.153 0.388 -0.187 0.870 RESID 80 (V): 2.772 0.110 -1.546 -0.606 1.058 1.404 RESID 81 (K): 1.755 -0.707 -0.596 0.345 -1.059 0.072 RESID 82 (Q): 0.886 -0.138 0.513 -0.334 -0.070 -2.134 RESID 83 (G): 4.649 ----- 1.550 1.058 ----- 1.658 RESID 84 (F): 0.607 0.281 2.688 -0.759 -2.050 1.164 RESID 85 (E): -0.098 -0.678 ----- 4.164 -3.187 1.666 RESID 87 (P): ----- 0.178 0.167 -0.499 -0.617 ----- RESID 88 (T): -5.137 -0.034 -1.313 -2.243 -0.222 -0.989 RESID 89 (F): -3.198 -0.021 -1.660 -0.927 2.269 -0.468 RESID 90 (T): -9.209 -0.110 0.928 -2.138 0.364 -0.256 RESID 91 (G): -2.305 ----- 0.120 1.007 ----- 0.568 RESID 92 (W): -0.928 0.260 -1.434 0.417 0.483 -0.133 RESID 93 (F): 2.922 0.156 -0.580 1.084 -0.024 0.324 RESID 94 (M): 3.246 0.002 -0.490 0.904 -0.190 0.435 RESID 95 (A): -1.594 -0.010 -0.776 0.872 1.913 0.464 RESID 96 (W): -2.694 -0.239 -1.427 0.329 0.438 0.035 RESID 97 (D): 7.023 -0.002 ----- -1.628 -0.687 -0.189 RESID 98 (P): ----- 0.068 -0.242 0.160 0.469 ----- RESID 99 (L): -1.610 0.023 -0.821 -0.036 0.296 0.400 RESID 100 (C): 0.182 -0.701 -1.310 -0.347 0.761 -0.816 RESID 101 (W): -5.316 0.140 0.391 1.421 -0.123 -0.292 RESID 102 (S): 0.272 0.251 -0.985 -1.794 1.099 -0.049 RESID 103 (D): 1.368 -0.072 -1.917 -0.803 -0.226 0.580 RESID 104 (R): 1.470 0.482 -1.517 -2.151 1.253 -0.140 RESID 105 (K): 5.579 0.132 -0.251 -0.856 0.025 0.688 RESID 106 (S): 2.292 -0.168 ----- 0.993 -1.034 0.618 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 100 Average Difference: -0.679 +/- 3.888 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 109 Average Difference: -0.099 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 98 Average Difference: 0.121 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 103 Average Difference: -0.052 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 98 Average Difference: -0.161 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 100 Average Difference: -0.325 +/- 0.682 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.392 -1.189 RESID 2 (R): HA 5.050 5.050 4.403 0.647 RESID 2 (R): C 172.726 172.726 174.194 -1.468 RESID 2 (R): CA 55.200 55.200 54.716 0.484 RESID 2 (R): CB 29.900 29.900 32.518 -2.618 RESID 2 (R): H 8.108 8.108 7.785 0.323 RESID 3 (L): N 125.261 125.261 119.167 6.094 RESID 3 (L): HA 5.220 5.220 4.979 0.241 RESID 3 (L): C 174.166 174.166 175.422 -1.256 RESID 3 (L): CA 53.000 53.000 53.070 -0.070 RESID 3 (L): CB 45.400 45.400 45.382 0.018 RESID 3 (L): H 8.542 8.542 8.212 0.330 RESID 4 (F): N 123.490 123.490 116.415 7.075 RESID 4 (F): HA 5.100 5.100 4.771 0.329 RESID 4 (F): C 174.820 174.820 174.422 0.398 RESID 4 (F): CA 56.290 56.290 57.261 -0.971 RESID 4 (F): CB 41.350 41.350 40.962 0.389 RESID 4 (F): H 9.591 9.591 8.667 0.924 RESID 5 (E): N 125.718 125.718 125.263 0.455 RESID 5 (E): HA 4.020 4.020 4.697 -0.677 RESID 5 (E): C 174.892 174.892 175.863 -0.971 RESID 5 (E): CA 56.100 56.100 56.384 -0.284 RESID 5 (E): CB 32.850 32.850 30.157 2.693 RESID 5 (E): H 9.484 9.484 8.548 0.936 RESID 6 (C): N 127.915 127.915 126.171 1.744 RESID 6 (C): HA 5.020 5.020 5.056 -0.036 RESID 6 (C): C 172.378 172.378 173.831 -1.453 RESID 6 (C): CA 58.000 58.000 57.336 0.665 RESID 6 (C): CB 29.300 29.300 28.595 0.705 RESID 6 (C): H 8.937 8.937 8.203 0.734 RESID 7 (S): N 113.574 113.574 118.430 -4.856 RESID 7 (S): HA 5.420 5.420 4.891 0.529 RESID 7 (S): C 175.632 175.632 172.980 2.652 RESID 7 (S): CA 55.400 55.400 56.675 -1.274 RESID 7 (S): CB 65.900 65.900 66.031 -0.131 RESID 7 (S): H 7.873 7.873 8.167 -0.294 RESID 8 (N): N 126.153 126.153 121.602 4.551 RESID 8 (N): HA 5.640 5.640 5.117 0.523 RESID 8 (N): C 178.392 178.392 175.578 2.814 RESID 8 (N): CA 51.500 51.500 52.743 -1.244 RESID 8 (N): CB 38.100 38.100 39.007 -0.907 RESID 8 (N): H 10.299 10.299 8.855 1.444 RESID 9 (K): N 123.420 123.420 123.715 -0.295 RESID 9 (K): HA 4.230 4.230 4.157 0.073 RESID 9 (K): C 177.891 177.891 177.353 0.538 RESID 9 (K): CA 59.800 59.800 59.201 0.599 RESID 9 (K): CB 31.900 31.900 32.926 -1.026 RESID 9 (K): H 9.064 9.064 8.485 0.579 RESID 10 (T): N 110.292 110.292 108.247 2.045 RESID 10 (T): HA 4.480 4.480 4.479 0.001 RESID 10 (T): C 175.392 175.392 175.794 -0.402 RESID 10 (T): CA 63.100 63.100 62.384 0.716 RESID 10 (T): CB 70.100 70.100 70.047 0.052 RESID 10 (T): H 8.525 8.525 7.925 0.600 RESID 11 (G): N 110.668 110.668 110.184 0.484 RESID 11 (G): C 172.867 172.867 173.666 -0.799 RESID 11 (G): CA 44.700 44.700 45.106 -0.406 RESID 11 (G): H 8.266 8.266 8.113 0.153 RESID 12 (R): N 118.170 118.170 120.270 -2.100 RESID 12 (R): HA 4.660 4.660 4.706 -0.046 RESID 12 (R): C 173.924 173.924 174.580 -0.656 RESID 12 (R): CA 53.900 53.900 54.742 -0.842 RESID 12 (R): CB 32.800 32.800 32.949 -0.149 RESID 12 (R): H 7.538 7.538 7.833 -0.295 RESID 13 (F): N 121.956 121.956 122.999 -1.043 RESID 13 (F): HA 4.534 4.534 4.622 -0.088 RESID 13 (F): C 174.005 174.005 174.294 -0.289 RESID 13 (F): CA 59.500 59.500 57.473 2.027 RESID 13 (F): CB 39.000 39.000 39.945 -0.945 RESID 13 (F): H 8.926 8.926 8.621 0.305 RESID 14 (L): N 129.824 129.824 127.101 2.723 RESID 14 (L): HA 4.310 4.310 4.228 0.082 RESID 14 (L): C 173.801 173.801 174.132 -0.331 RESID 14 (L): CA 54.200 54.200 52.891 1.309 RESID 14 (L): CB 46.600 46.600 45.024 1.576 RESID 14 (L): H 8.114 8.114 7.331 0.783 RESID 15 (A): N 125.201 125.201 125.435 -0.234 RESID 15 (A): HA 5.530 5.530 4.380 1.150 RESID 15 (A): C 177.178 177.178 176.534 0.644 RESID 15 (A): CA 49.800 49.800 51.345 -1.545 RESID 15 (A): CB 20.800 20.800 20.212 0.588 RESID 15 (A): H 8.234 8.234 8.179 0.055 RESID 16 (T): N 119.393 119.393 118.615 0.778 RESID 16 (T): HA 4.654 4.654 4.535 0.119 RESID 16 (T): C 173.434 173.434 172.492 0.942 RESID 16 (T): CA 61.261 61.261 60.764 0.497 RESID 16 (T): CB 71.500 71.500 71.452 0.048 RESID 16 (T): H 9.149 9.149 8.042 1.107 RESID 17 (E): N 128.928 128.928 123.030 5.898 RESID 17 (E): HA 4.390 4.390 4.496 -0.106 RESID 17 (E): C 175.799 175.799 174.959 0.840 RESID 17 (E): CA 56.800 56.800 54.725 2.075 RESID 17 (E): CB 29.400 29.400 31.716 -2.316 RESID 17 (E): H 9.269 9.269 8.527 0.742 RESID 18 (I): N 129.185 129.185 125.906 3.279 RESID 18 (I): HA 4.390 4.390 4.064 0.326 RESID 18 (I): C 176.202 176.202 174.719 1.483 RESID 18 (I): CA 59.700 59.700 58.543 1.157 RESID 18 (I): CB 38.100 38.100 39.879 -1.779 RESID 18 (I): H 8.814 8.814 8.246 0.568 RESID 19 (V): N 127.068 127.068 125.749 1.319 RESID 19 (V): HA 4.280 4.280 3.728 0.552 RESID 19 (V): C 175.632 175.632 176.340 -0.708 RESID 19 (V): CA 62.600 62.600 63.860 -1.260 RESID 19 (V): CB 32.500 32.500 32.125 0.375 RESID 19 (V): H 8.600 8.600 7.970 0.630 RESID 20 (D): N 122.793 122.793 123.604 -0.811 RESID 20 (D): HA 4.290 4.290 4.133 0.157 RESID 20 (D): C 175.742 175.742 175.225 0.517 RESID 20 (D): CA 55.100 55.100 55.371 -0.271 RESID 20 (D): CB 39.000 39.000 39.857 -0.857 RESID 20 (D): H 9.037 9.037 8.295 0.742 RESID 21 (F): N 113.443 113.443 123.429 -9.986 RESID 21 (F): HA 4.810 4.810 4.692 0.118 RESID 21 (F): C 175.062 175.062 175.330 -0.268 RESID 21 (F): CA 56.200 56.200 55.282 0.918 RESID 21 (F): CB 41.900 41.900 42.358 -0.459 RESID 21 (F): H 6.542 6.542 7.561 -1.019 RESID 22 (T): N 112.200 112.200 112.342 -0.142 RESID 22 (T): HA 4.900 4.900 4.841 0.059 RESID 22 (T): C 175.307 175.307 175.888 -0.581 RESID 22 (T): CA 60.400 60.400 60.319 0.081 RESID 22 (T): CB 73.300 73.300 71.256 2.044 RESID 22 (T): H 9.640 9.640 8.229 1.411 RESID 23 (Q): N 122.406 122.406 119.044 3.362 RESID 23 (Q): HA 3.680 3.680 4.087 -0.407 RESID 23 (Q): C 176.527 176.527 177.334 -0.807 RESID 23 (Q): CA 59.000 59.000 58.429 0.571 RESID 23 (Q): CB 27.600 27.600 27.935 -0.335 RESID 23 (Q): H 9.766 9.766 8.775 0.991 RESID 24 (D): N 114.153 114.153 120.369 -6.216 RESID 24 (D): HA 4.100 4.100 4.458 -0.358 RESID 24 (D): C 176.528 176.528 177.295 -0.767 RESID 24 (D): CA 55.900 55.900 56.817 -0.917 RESID 24 (D): CB 40.760 40.760 40.349 0.411 RESID 24 (D): H 7.760 7.760 7.819 -0.059 RESID 25 (D): N 116.379 116.379 117.329 -0.950 RESID 25 (D): HA 4.540 4.540 4.703 -0.163 RESID 25 (D): C 175.059 175.059 176.100 -1.041 RESID 25 (D): CA 56.200 56.200 54.962 1.238 RESID 25 (D): CB 42.500 42.500 41.798 0.702 RESID 25 (D): H 7.655 7.655 7.949 -0.294 RESID 26 (L): N 118.095 118.095 122.931 -4.836 RESID 26 (L): HA 3.280 3.280 4.145 -0.865 RESID 26 (L): C 174.177 174.177 176.363 -2.186 RESID 26 (L): CA 53.900 53.900 55.179 -1.279 RESID 26 (L): CB 39.300 39.300 40.758 -1.458 RESID 26 (L): H 7.309 7.309 7.186 0.123 RESID 27 (D): N 127.757 127.757 127.141 0.616 RESID 27 (D): HA 4.800 4.800 4.589 0.211 RESID 27 (D): C 177.178 177.178 177.049 0.129 RESID 27 (D): CA 54.500 54.500 55.222 -0.723 RESID 27 (D): CB 43.500 43.500 41.569 1.931 RESID 27 (D): H 8.612 8.612 8.355 0.257 RESID 28 (E): N 124.674 124.674 119.086 5.588 RESID 28 (E): HA 4.390 4.390 4.153 0.237 RESID 28 (E): C 175.019 175.019 176.366 -1.347 RESID 28 (E): CA 57.700 57.700 58.631 -0.931 RESID 28 (E): CB 29.600 29.600 30.145 -0.545 RESID 28 (E): H 8.632 8.632 8.696 -0.064 RESID 29 (N): N 115.882 115.882 118.859 -2.977 RESID 29 (N): HA 4.630 4.630 4.935 -0.305 RESID 29 (N): C 175.382 175.382 173.519 1.863 RESID 29 (N): CA 52.800 52.800 52.797 0.003 RESID 29 (N): CB 40.000 40.000 39.063 0.937 RESID 29 (N): H 9.360 9.360 8.330 1.030 RESID 30 (D): N 127.013 127.013 121.889 5.124 RESID 30 (D): HA 5.550 5.550 4.876 0.674 RESID 30 (D): C 172.009 172.009 174.605 -2.596 RESID 30 (D): CA 54.200 54.200 52.959 1.241 RESID 30 (D): CB 44.800 44.800 44.916 -0.116 RESID 30 (D): H 8.710 8.710 8.636 0.074 RESID 31 (V): N 112.784 112.784 120.347 -7.563 RESID 31 (V): HA 5.400 5.400 4.314 1.086 RESID 31 (V): C 173.273 173.273 175.044 -1.771 RESID 31 (V): CA 60.000 60.000 62.003 -2.003 RESID 31 (V): CB 34.800 34.800 31.526 3.275 RESID 31 (V): H 7.364 7.364 8.425 -1.061 RESID 32 (Y): N 120.917 120.917 126.454 -5.537 RESID 32 (Y): HA 5.670 5.670 5.465 0.205 RESID 32 (Y): C 174.735 174.735 175.308 -0.573 RESID 32 (Y): CA 56.800 56.800 55.464 1.337 RESID 32 (Y): CB 43.100 43.100 41.992 1.108 RESID 32 (Y): H 9.698 9.698 8.101 1.597 RESID 33 (L): N 119.790 119.790 120.181 -0.391 RESID 33 (L): HA 5.710 5.710 4.635 1.075 RESID 33 (L): C 175.551 175.551 175.168 0.383 RESID 33 (L): CA 52.480 52.480 54.732 -2.252 RESID 33 (L): CB 44.285 44.285 44.779 -0.494 RESID 33 (L): H 9.111 9.111 8.731 0.380 RESID 34 (L): N 125.829 125.829 127.396 -1.567 RESID 34 (L): HA 5.410 5.410 5.197 0.213 RESID 34 (L): C 174.819 174.819 174.774 0.045 RESID 34 (L): CA 53.320 53.320 53.253 0.067 RESID 34 (L): CB 44.580 44.580 45.161 -0.581 RESID 34 (L): H 9.847 9.847 8.195 1.652 RESID 35 (D): N 126.739 126.739 128.409 -1.670 RESID 35 (D): HA 5.140 5.140 4.896 0.244 RESID 35 (D): C 176.690 176.690 175.433 1.257 RESID 35 (D): CA 53.600 53.600 54.432 -0.832 RESID 35 (D): CB 42.200 42.200 40.675 1.525 RESID 35 (D): H 9.740 9.740 8.593 1.147 RESID 36 (T): N 118.603 118.603 113.661 4.942 RESID 36 (T): HA 4.290 4.290 4.237 0.053 RESID 36 (T): C 175.471 175.471 174.665 0.806 RESID 36 (T): CA 60.800 60.800 59.543 1.257 RESID 36 (T): CB 68.500 68.500 71.054 -2.554 RESID 36 (T): H 8.596 8.596 7.478 1.118 RESID 37 (W): N 122.021 122.021 122.040 -0.019 RESID 37 (W): HA 4.050 4.050 4.480 -0.430 RESID 37 (W): C 177.341 177.341 177.296 0.045 RESID 37 (W): CA 61.800 61.800 58.900 2.901 RESID 37 (W): CB 29.000 29.000 29.607 -0.607 RESID 37 (W): H 9.090 9.090 8.191 0.899 RESID 38 (D): N 117.786 117.786 116.880 0.906 RESID 38 (D): HA 4.390 4.390 4.398 -0.008 RESID 38 (D): CA 56.000 56.000 56.208 -0.208 RESID 38 (D): CB 41.300 41.300 41.404 -0.104 RESID 38 (D): H 8.676 8.676 8.253 0.423 RESID 39 (Q): N 110.693 110.693 114.411 -3.718 RESID 39 (Q): HA 4.490 4.490 4.493 -0.003 RESID 39 (Q): C 173.398 173.398 174.548 -1.150 RESID 39 (Q): CA 54.800 54.800 55.438 -0.638 RESID 39 (Q): CB 32.200 32.200 31.586 0.614 RESID 39 (Q): H 7.325 7.325 7.736 -0.411 RESID 40 (I): N 120.287 120.287 122.742 -2.455 RESID 40 (I): HA 4.980 4.980 4.588 0.392 RESID 40 (I): C 175.143 175.143 176.083 -0.940 RESID 40 (I): CA 60.100 60.100 62.023 -1.923 RESID 40 (I): CB 39.700 39.700 38.262 1.438 RESID 40 (I): H 8.663 8.663 8.644 0.019 RESID 41 (F): N 124.653 124.653 128.014 -3.361 RESID 41 (F): HA 5.490 5.490 4.736 0.754 RESID 41 (F): C 174.167 174.167 175.382 -1.215 RESID 41 (F): CA 57.400 57.400 57.843 -0.443 RESID 41 (F): CB 42.200 42.200 39.626 2.574 RESID 41 (F): H 9.555 9.555 9.278 0.277 RESID 42 (F): N 128.681 128.681 125.473 3.208 RESID 42 (F): HA 5.580 5.580 4.896 0.684 RESID 42 (F): C 172.940 172.940 174.938 -1.998 RESID 42 (F): CA 54.700 54.700 55.939 -1.239 RESID 42 (F): CB 41.000 41.000 38.836 2.164 RESID 42 (F): H 9.647 9.647 8.400 1.247 RESID 43 (W): N 128.634 128.634 126.120 2.514 RESID 43 (W): HA 5.280 5.280 4.798 0.482 RESID 43 (W): C 175.877 175.877 174.720 1.157 RESID 43 (W): CA 58.000 58.000 56.624 1.376 RESID 43 (W): CB 32.200 32.200 29.715 2.486 RESID 43 (W): H 9.997 9.997 8.799 1.198 RESID 44 (I): N 126.166 126.166 126.066 0.100 RESID 44 (I): HA 4.150 4.150 4.517 -0.367 RESID 44 (I): C 175.190 175.190 175.478 -0.288 RESID 44 (I): CA 60.500 60.500 60.344 0.156 RESID 44 (I): CB 39.300 39.300 39.561 -0.261 RESID 44 (I): H 8.359 8.359 7.860 0.499 RESID 45 (G): N 119.260 119.260 113.996 5.264 RESID 45 (G): C 176.163 176.163 174.475 1.688 RESID 45 (G): CA 46.600 46.600 44.652 1.948 RESID 45 (G): H 7.603 7.603 8.296 -0.693 RESID 46 (K): N 124.868 124.868 119.370 5.498 RESID 46 (K): HA 4.070 4.070 4.419 -0.349 RESID 46 (K): C 177.700 177.700 177.378 0.322 RESID 46 (K): CA 59.200 59.200 57.458 1.742 RESID 46 (K): CB 32.400 32.400 33.290 -0.890 RESID 46 (K): H 9.104 9.104 8.207 0.897 RESID 47 (G): N 106.230 106.230 107.433 -1.203 RESID 47 (G): C 175.326 175.326 174.056 1.270 RESID 47 (G): CA 44.200 44.200 45.224 -1.024 RESID 47 (G): H 8.954 8.954 7.918 1.036 RESID 48 (A): N 125.925 125.925 123.091 2.834 RESID 48 (A): HA 4.620 4.620 4.195 0.425 RESID 48 (A): C 177.829 177.829 177.526 0.303 RESID 48 (A): CA 52.700 52.700 52.412 0.288 RESID 48 (A): CB 19.900 19.900 18.861 1.039 RESID 48 (A): H 7.484 7.484 7.849 -0.365 RESID 49 (N): N 119.683 119.683 123.152 -3.469 RESID 49 (N): HA 5.100 5.100 4.555 0.545 RESID 49 (N): C 175.874 175.874 176.940 -1.066 RESID 49 (N): CA 51.600 51.600 53.921 -2.321 RESID 49 (N): CB 41.000 41.000 39.362 1.638 RESID 49 (N): H 8.921 8.921 8.296 0.625 RESID 50 (E): N 118.057 118.057 120.750 -2.693 RESID 50 (E): HA 4.000 4.000 4.109 -0.109 RESID 50 (E): C 178.722 178.722 178.206 0.516 RESID 50 (E): CA 59.600 59.600 59.780 -0.180 RESID 50 (E): CB 29.600 29.600 29.397 0.203 RESID 50 (E): H 8.828 8.828 8.993 -0.165 RESID 51 (S): N 115.397 115.397 115.044 0.353 RESID 51 (S): HA 4.350 4.350 4.239 0.111 RESID 51 (S): C 177.932 177.932 176.354 1.578 RESID 51 (S): CA 61.800 61.800 61.217 0.583 RESID 51 (S): CB 62.700 62.700 62.776 -0.076 RESID 51 (S): H 8.401 8.401 8.444 -0.043 RESID 52 (E): N 122.271 122.271 122.220 0.051 RESID 52 (E): HA 4.100 4.100 4.086 0.014 RESID 52 (E): C 177.665 177.665 178.455 -0.790 RESID 52 (E): CA 59.200 59.200 59.853 -0.653 RESID 52 (E): CB 28.400 28.400 28.924 -0.523 RESID 52 (E): H 8.566 8.566 8.363 0.203 RESID 53 (K): N 119.319 119.319 118.410 0.909 RESID 53 (K): HA 4.040 4.040 3.941 0.099 RESID 53 (K): C 178.727 178.727 178.461 0.266 RESID 53 (K): CA 60.900 60.900 59.235 1.665 RESID 53 (K): CB 32.600 32.600 32.202 0.398 RESID 53 (K): H 7.704 7.704 7.540 0.164 RESID 54 (E): N 119.268 119.268 118.824 0.444 RESID 54 (E): HA 4.060 4.060 4.124 -0.064 RESID 54 (E): C 179.211 179.211 178.258 0.953 RESID 54 (E): CA 59.500 59.500 59.042 0.458 RESID 54 (E): CB 29.900 29.900 29.692 0.208 RESID 54 (E): H 8.173 8.173 7.270 0.903 RESID 55 (A): N 121.311 121.311 121.953 -0.642 RESID 55 (A): HA 3.950 3.950 3.808 0.142 RESID 55 (A): C 180.920 180.920 179.341 1.579 RESID 55 (A): CA 54.500 54.500 54.672 -0.172 RESID 55 (A): CB 15.800 15.800 17.094 -1.294 RESID 55 (A): H 7.954 7.954 8.342 -0.388 RESID 56 (A): N 123.395 123.395 119.259 4.136 RESID 56 (A): HA 4.020 4.020 4.153 -0.133 RESID 56 (A): C 178.383 178.383 178.939 -0.556 RESID 56 (A): CA 55.400 55.400 54.597 0.803 RESID 56 (A): CB 19.600 19.600 18.325 1.275 RESID 56 (A): H 8.393 8.393 8.045 0.348 RESID 57 (A): N 120.754 120.754 121.306 -0.552 RESID 57 (A): HA 3.920 3.920 3.871 0.049 RESID 57 (A): C 180.433 180.433 179.516 0.917 RESID 57 (A): CA 55.700 55.700 54.709 0.991 RESID 57 (A): CB 17.700 17.700 18.485 -0.785 RESID 57 (A): H 7.690 7.690 7.321 0.369 RESID 58 (E): N 118.337 118.337 118.281 0.056 RESID 58 (E): HA 4.100 4.100 4.059 0.041 RESID 58 (E): C 179.210 179.210 179.151 0.059 RESID 58 (E): CA 59.200 59.200 59.433 -0.233 RESID 58 (E): CB 29.300 29.300 29.587 -0.287 RESID 58 (E): H 7.423 7.423 7.867 -0.444 RESID 59 (T): N 118.744 118.744 114.917 3.827 RESID 59 (T): HA 3.860 3.860 4.057 -0.197 RESID 59 (T): C 175.722 175.722 175.943 -0.221 RESID 59 (T): CA 67.420 67.420 66.200 1.220 RESID 59 (T): CB 68.590 68.590 68.704 -0.114 RESID 59 (T): H 8.354 8.354 8.322 0.032 RESID 60 (A): N 122.991 122.991 122.802 0.189 RESID 60 (A): HA 3.730 3.730 3.826 -0.096 RESID 60 (A): C 178.155 178.155 179.405 -1.250 RESID 60 (A): CA 55.700 55.700 54.921 0.779 RESID 60 (A): CB 17.800 17.800 18.062 -0.262 RESID 60 (A): H 8.294 8.294 7.398 0.896 RESID 61 (Q): N 113.649 113.649 116.883 -3.234 RESID 61 (Q): HA 3.990 3.990 3.926 0.064 RESID 61 (Q): C 178.640 178.640 178.166 0.474 RESID 61 (Q): CA 58.920 58.920 59.721 -0.801 RESID 61 (Q): CB 28.460 28.460 28.102 0.358 RESID 61 (Q): H 7.215 7.215 8.129 -0.914 RESID 62 (E): N 120.684 120.684 118.520 2.164 RESID 62 (E): HA 4.040 4.040 4.046 -0.006 RESID 62 (E): C 179.047 179.047 178.953 0.094 RESID 62 (E): CA 59.200 59.200 59.300 -0.100 RESID 62 (E): CB 29.300 29.300 29.162 0.138 RESID 62 (E): H 8.126 8.126 7.820 0.306 RESID 63 (Y): N 122.118 122.118 120.884 1.234 RESID 63 (Y): HA 4.230 4.230 4.175 0.055 RESID 63 (Y): C 178.643 178.643 177.497 1.146 RESID 63 (Y): CA 60.100 60.100 61.059 -0.959 RESID 63 (Y): CB 37.800 37.800 38.527 -0.727 RESID 63 (Y): H 8.796 8.796 7.868 0.928 RESID 64 (L): N 119.163 119.163 118.414 0.749 RESID 64 (L): HA 3.680 3.680 3.949 -0.269 RESID 64 (L): C 178.475 178.475 179.571 -1.096 RESID 64 (L): CA 58.000 58.000 58.213 -0.213 RESID 64 (L): CB 42.500 42.500 40.807 1.693 RESID 64 (L): H 7.799 7.799 7.729 0.070 RESID 65 (R): N 116.868 116.868 115.267 1.601 RESID 65 (R): HA 4.070 4.070 4.117 -0.047 RESID 65 (R): C 177.464 177.464 177.150 0.314 RESID 65 (R): CA 58.600 58.600 58.066 0.534 RESID 65 (R): CB 30.800 30.800 30.121 0.679 RESID 65 (R): H 7.842 7.842 7.689 0.153 RESID 66 (S): N 112.527 112.527 112.339 0.188 RESID 66 (S): HA 4.360 4.360 4.278 0.082 RESID 66 (S): C 174.087 174.087 174.850 -0.763 RESID 66 (S): CA 59.440 59.440 59.305 0.135 RESID 66 (S): CB 64.120 64.120 63.720 0.400 RESID 66 (S): H 7.907 7.907 7.624 0.283 RESID 67 (H): N 123.090 123.090 121.910 1.180 RESID 67 (H): HA 4.660 4.660 4.768 -0.108 RESID 67 (H): CA 55.400 55.400 53.048 2.352 RESID 67 (H): CB 29.600 29.600 30.666 -1.066 RESID 67 (H): H 7.515 7.515 7.371 0.144 RESID 68 (P): C 176.365 176.365 176.676 -0.311 RESID 68 (P): CB 38.360 38.360 32.523 5.837 RESID 69 (G): N 124.202 124.202 105.910 18.292 RESID 69 (G): C 174.331 174.331 173.766 0.565 RESID 69 (G): CA 45.700 45.700 44.529 1.171 RESID 69 (G): H 8.166 8.166 8.160 0.006 RESID 70 (S): N 115.467 115.467 116.546 -1.079 RESID 70 (S): HA 4.450 4.450 4.574 -0.124 RESID 70 (S): C 174.329 174.329 175.470 -1.141 RESID 70 (S): CA 58.640 58.640 58.913 -0.273 RESID 70 (S): CB 63.040 63.040 64.271 -1.231 RESID 70 (S): H 8.280 8.280 8.866 -0.586 RESID 71 (R): N 120.585 120.585 120.912 -0.327 RESID 71 (R): HA 4.230 4.230 4.795 -0.565 RESID 71 (R): C 175.793 175.793 175.719 0.074 RESID 71 (R): CA 55.100 55.100 55.453 -0.353 RESID 71 (R): CB 31.400 31.400 30.486 0.914 RESID 71 (R): H 8.341 8.341 8.416 -0.075 RESID 72 (D): N 120.258 120.258 118.548 1.710 RESID 72 (D): HA 4.440 4.440 4.458 -0.018 RESID 72 (D): C 178.038 178.038 176.904 1.134 RESID 72 (D): CA 54.530 54.530 57.186 -2.656 RESID 72 (D): CB 40.770 40.770 40.588 0.182 RESID 72 (D): H 8.471 8.471 8.473 -0.002 RESID 73 (L): N 127.518 127.518 115.705 11.813 RESID 73 (L): HA 4.090 4.090 4.289 -0.199 RESID 73 (L): C 177.417 177.417 177.337 0.080 RESID 73 (L): CA 57.000 57.000 56.014 0.986 RESID 73 (L): CB 41.000 41.000 42.565 -1.565 RESID 73 (L): H 8.826 8.826 7.805 1.021 RESID 74 (D): N 117.787 117.787 117.747 0.040 RESID 74 (D): HA 4.740 4.740 4.469 0.271 RESID 74 (D): C 175.765 175.765 176.721 -0.956 RESID 74 (D): CA 53.900 53.900 56.190 -2.290 RESID 74 (D): CB 40.470 40.470 41.000 -0.530 RESID 74 (D): H 8.480 8.480 8.058 0.422 RESID 75 (T): N 119.682 119.682 117.443 2.239 RESID 75 (T): HA 4.210 4.210 4.537 -0.327 RESID 75 (T): CA 62.440 62.440 61.340 1.100 RESID 75 (T): CB 70.940 70.940 69.014 1.926 RESID 75 (T): H 7.303 7.303 7.641 -0.338 RESID 76 (P): HA 4.240 4.240 4.361 -0.121 RESID 76 (P): C 174.823 174.823 175.926 -1.103 RESID 76 (P): CA 63.600 63.600 62.459 1.141 RESID 76 (P): CB 33.100 33.100 32.263 0.837 RESID 77 (I): N 121.906 121.906 120.989 0.917 RESID 77 (I): HA 4.990 4.990 3.931 1.059 RESID 77 (I): C 176.571 176.571 176.461 0.110 RESID 77 (I): CA 59.500 59.500 60.660 -1.160 RESID 77 (I): CB 38.100 38.100 38.674 -0.574 RESID 77 (I): H 8.052 8.052 7.931 0.121 RESID 78 (I): N 130.054 130.054 128.153 1.901 RESID 78 (I): HA 4.300 4.300 3.991 0.309 RESID 78 (I): C 175.471 175.471 175.439 0.032 RESID 78 (I): CA 59.800 59.800 60.835 -1.035 RESID 78 (I): CB 39.300 39.300 37.101 2.199 RESID 78 (I): H 8.977 8.977 8.320 0.657 RESID 79 (V): N 130.072 130.072 127.867 2.205 RESID 79 (V): HA 4.690 4.690 3.940 0.750 RESID 79 (V): C 176.024 176.024 175.781 0.243 RESID 79 (V): CA 63.900 63.900 63.460 0.440 RESID 79 (V): CB 31.700 31.700 32.156 -0.456 RESID 79 (V): H 8.872 8.872 7.969 0.903 RESID 80 (V): N 129.055 129.055 126.533 2.522 RESID 80 (V): HA 4.420 4.420 4.292 0.128 RESID 80 (V): C 173.028 173.028 174.557 -1.529 RESID 80 (V): CA 60.000 60.000 60.687 -0.687 RESID 80 (V): CB 35.400 35.400 34.157 1.243 RESID 80 (V): H 9.608 9.608 8.234 1.374 RESID 81 (K): N 123.854 123.854 123.514 0.340 RESID 81 (K): HA 4.170 4.170 4.661 -0.491 RESID 81 (K): C 175.225 175.225 175.868 -0.643 RESID 81 (K): CA 55.100 55.100 55.287 -0.187 RESID 81 (K): CB 34.200 34.200 34.469 -0.269 RESID 81 (K): H 8.441 8.441 8.417 0.024 RESID 82 (Q): N 121.237 121.237 120.637 0.600 RESID 82 (Q): HA 3.960 3.960 4.086 -0.126 RESID 82 (Q): C 177.016 177.016 176.493 0.523 RESID 82 (Q): CA 56.500 56.500 56.803 -0.303 RESID 82 (Q): CB 28.100 28.100 28.059 0.041 RESID 82 (Q): H 6.493 6.493 8.563 -2.070 RESID 83 (G): N 118.629 118.629 113.484 5.145 RESID 83 (G): C 174.491 174.491 172.830 1.661 RESID 83 (G): CA 45.400 45.400 44.399 1.001 RESID 83 (G): H 10.072 10.072 8.424 1.648 RESID 84 (F): N 120.834 120.834 120.047 0.787 RESID 84 (F): HA 4.910 4.910 4.621 0.289 RESID 84 (F): C 177.056 177.056 174.317 2.739 RESID 84 (F): CA 56.500 56.500 57.188 -0.688 RESID 84 (F): CB 38.700 38.700 40.906 -2.206 RESID 84 (F): H 8.431 8.431 7.238 1.193 RESID 85 (E): N 125.174 125.174 125.331 -0.157 RESID 85 (E): HA 4.110 4.110 4.817 -0.707 RESID 85 (E): CA 56.880 56.880 52.498 4.383 RESID 85 (E): CB 28.170 28.170 31.171 -3.001 RESID 85 (E): H 10.207 10.207 8.519 1.688 RESID 87 (P): HA 4.750 4.750 4.489 0.261 RESID 87 (P): C 178.401 178.401 178.028 0.373 RESID 87 (P): CA 64.500 64.500 64.945 -0.445 RESID 87 (P): CB 31.400 31.400 31.947 -0.547 RESID 88 (T): N 107.088 107.088 112.288 -5.200 RESID 88 (T): HA 4.080 4.080 4.065 0.015 RESID 88 (T): C 174.325 174.325 175.713 -1.388 RESID 88 (T): CA 63.200 63.200 65.010 -1.810 RESID 88 (T): CB 68.300 68.300 68.168 0.132 RESID 88 (T): H 7.316 7.316 8.146 -0.830 RESID 89 (F): N 119.031 119.031 122.206 -3.175 RESID 89 (F): HA 3.920 3.920 3.968 -0.048 RESID 89 (F): C 175.661 175.661 177.302 -1.641 RESID 89 (F): CA 60.000 60.000 60.878 -0.878 RESID 89 (F): CB 41.060 41.060 38.817 2.243 RESID 89 (F): H 7.437 7.437 7.890 -0.453 RESID 90 (T): N 107.216 107.216 116.143 -8.927 RESID 90 (T): HA 3.210 3.210 3.263 -0.053 RESID 90 (T): C 177.340 177.340 176.796 0.544 RESID 90 (T): CA 65.000 65.000 67.153 -2.153 RESID 90 (T): CB 68.200 68.200 67.780 0.420 RESID 90 (T): H 7.675 7.675 7.940 -0.265 RESID 91 (G): N 106.674 106.674 109.103 -2.429 RESID 91 (G): C 174.591 174.591 174.649 -0.058 RESID 91 (G): CA 46.300 46.300 45.703 0.597 RESID 91 (G): H 7.865 7.865 7.402 0.463 RESID 92 (W): N 117.951 117.951 118.862 -0.911 RESID 92 (W): HA 4.490 4.490 4.278 0.212 RESID 92 (W): C 174.042 174.042 176.083 -2.041 RESID 92 (W): CA 57.470 57.470 57.097 0.373 RESID 92 (W): CB 29.630 29.630 29.264 0.366 RESID 92 (W): H 7.018 7.018 7.172 -0.154 RESID 93 (F): N 118.863 118.863 115.433 3.430 RESID 93 (F): HA 4.610 4.610 4.221 0.389 RESID 93 (F): C 175.872 175.872 176.746 -0.874 RESID 93 (F): CA 56.900 56.900 57.215 -0.315 RESID 93 (F): CB 40.800 40.800 40.054 0.746 RESID 93 (F): H 7.956 7.956 7.633 0.323 RESID 94 (M): N 121.781 121.781 119.151 2.630 RESID 94 (M): HA 4.200 4.200 4.179 0.021 RESID 94 (M): C 175.794 175.794 175.942 -0.148 RESID 94 (M): CA 57.900 57.900 56.762 1.138 RESID 94 (M): CB 32.300 32.300 32.496 -0.196 RESID 94 (M): H 8.825 8.825 8.590 0.235 RESID 95 (A): N 120.648 120.648 122.246 -1.598 RESID 95 (A): HA 4.440 4.440 4.430 0.010 RESID 95 (A): C 175.600 175.600 176.460 -0.860 RESID 95 (A): CA 51.800 51.800 50.924 0.876 RESID 95 (A): CB 20.800 20.800 18.996 1.804 RESID 95 (A): H 8.037 8.037 7.559 0.478 RESID 96 (W): N 121.009 121.009 123.585 -2.576 RESID 96 (W): HA 4.210 4.210 4.380 -0.170 RESID 96 (W): C 174.409 174.409 176.031 -1.622 RESID 96 (W): CA 57.800 57.800 57.721 0.079 RESID 96 (W): CB 30.500 30.500 29.950 0.550 RESID 96 (W): H 8.481 8.481 8.416 0.065 RESID 97 (D): N 128.963 128.963 121.220 7.743 RESID 97 (D): HA 5.090 5.090 5.110 -0.020 RESID 97 (D): CA 49.560 49.560 50.785 -1.225 RESID 97 (D): CB 42.530 42.530 42.751 -0.221 RESID 97 (D): H 8.850 8.850 8.897 -0.047 RESID 98 (P): HA 4.510 4.510 4.399 0.111 RESID 98 (P): C 177.169 177.169 177.311 -0.142 RESID 98 (P): CA 64.200 64.200 64.101 0.099 RESID 98 (P): CB 32.570 32.570 31.979 0.591 RESID 99 (L): N 118.381 118.381 118.961 -0.580 RESID 99 (L): HA 4.530 4.530 4.478 0.052 RESID 99 (L): C 177.338 177.338 178.054 -0.716 RESID 99 (L): CA 54.550 54.550 54.943 -0.393 RESID 99 (L): CB 40.750 40.750 41.447 -0.697 RESID 99 (L): H 8.372 8.372 7.618 0.754 RESID 100 (C): N 119.396 119.396 119.248 0.148 RESID 100 (C): HA 3.610 3.610 4.288 -0.678 RESID 100 (C): C 174.820 174.820 175.981 -1.161 RESID 100 (C): CA 61.500 61.500 62.851 -1.351 RESID 100 (C): CB 27.300 27.300 26.790 0.510 RESID 100 (C): H 7.052 7.052 7.816 -0.764 RESID 101 (W): N 115.737 115.737 121.039 -5.302 RESID 101 (W): HA 4.780 4.780 4.617 0.163 RESID 101 (W): C 176.485 176.485 176.097 0.388 RESID 101 (W): CA 58.900 58.900 57.511 1.389 RESID 101 (W): CB 28.100 28.100 28.176 -0.076 RESID 101 (W): H 7.625 7.625 7.869 -0.244 RESID 102 (S): N 115.896 115.896 115.191 0.705 RESID 102 (S): HA 4.520 4.520 4.295 0.225 RESID 102 (S): C 174.333 174.333 175.637 -1.304 RESID 102 (S): CA 59.200 59.200 60.502 -1.302 RESID 102 (S): CB 64.100 64.100 63.029 1.071 RESID 102 (S): H 7.916 7.916 7.707 0.209 RESID 103 (D): N 122.262 122.262 119.941 2.321 RESID 103 (D): HA 4.660 4.660 4.763 -0.103 RESID 103 (D): C 176.129 176.129 177.982 -1.853 RESID 103 (D): CA 54.700 54.700 55.354 -0.654 RESID 103 (D): CB 41.000 41.000 41.388 -0.388 RESID 103 (D): H 8.450 8.450 7.806 0.644 RESID 104 (R): N 120.795 120.795 119.575 1.220 RESID 104 (R): HA 4.330 4.330 3.905 0.425 RESID 104 (R): C 176.283 176.283 177.511 -1.228 RESID 104 (R): CA 56.200 56.200 58.310 -2.110 RESID 104 (R): CB 30.750 30.750 29.424 1.327 RESID 104 (R): H 8.117 8.117 8.182 -0.065 RESID 105 (K): N 122.131 122.131 116.787 5.344 RESID 105 (K): HA 4.345 4.345 4.353 -0.008 RESID 105 (K): C 176.284 176.284 176.774 -0.490 RESID 105 (K): CA 56.300 56.300 56.608 -0.308 RESID 105 (K): CB 33.100 33.100 32.724 0.376 RESID 105 (K): H 8.294 8.294 8.064 0.230 RESID 106 (S): N 116.993 116.993 115.364 1.629 RESID 106 (S): HA 4.470 4.470 4.602 -0.132 RESID 106 (S): CA 58.300 58.300 57.489 0.811 RESID 106 (S): CB 64.200 64.200 64.585 -0.385 RESID 106 (S): H 8.235 8.235 7.665 0.570 N HA C CA CB H RESID 3 (L): 6.094 0.241 -1.256 -0.070 0.018 0.330 RESID 4 (F): 7.075 0.329 0.398 -0.971 0.389 0.924 RESID 5 (E): 0.455 -0.677 -0.971 -0.284 2.693 0.936 RESID 6 (C): 1.744 -0.036 -1.453 0.665 0.705 0.734 RESID 7 (S): -4.856 0.529 2.652 -1.274 -0.131 -0.294 RESID 8 (N): 4.551 0.523 2.814 -1.244 -0.907 1.444 RESID 9 (K): -0.295 0.073 0.538 0.599 -1.026 0.579 RESID 10 (T): 2.045 0.001 -0.402 0.716 0.052 0.600 RESID 11 (G): 0.484 ----- -0.799 -0.406 ----- 0.153 RESID 12 (R): -2.100 -0.046 -0.656 -0.842 -0.149 -0.295 RESID 13 (F): -1.043 -0.088 -0.289 2.027 -0.945 0.305 RESID 14 (L): 2.723 0.082 -0.331 1.309 1.576 0.783 RESID 15 (A): -0.234 1.150 0.644 -1.545 0.588 0.055 RESID 16 (T): 0.778 0.119 0.942 0.497 0.048 1.107 RESID 17 (E): 5.898 -0.106 0.840 2.075 -2.316 0.742 RESID 18 (I): 3.279 0.326 1.483 1.157 -1.779 0.568 RESID 19 (V): 1.319 0.552 -0.708 -1.260 0.375 0.630 RESID 20 (D): -0.811 0.157 0.517 -0.271 -0.857 0.742 RESID 21 (F): -9.986 0.118 -0.268 0.918 -0.459 -1.019 RESID 22 (T): -0.142 0.059 -0.581 0.081 2.044 1.411 RESID 23 (Q): 3.362 -0.407 -0.807 0.571 -0.335 0.991 RESID 24 (D): -6.216 -0.358 -0.767 -0.917 0.411 -0.059 RESID 25 (D): -0.950 -0.163 -1.041 1.238 0.702 -0.294 RESID 26 (L): -4.836 -0.865 -2.186 -1.279 -1.458 0.123 RESID 27 (D): 0.616 0.211 0.129 -0.723 1.931 0.257 RESID 28 (E): 5.588 0.237 -1.347 -0.931 -0.545 -0.064 RESID 29 (N): -2.977 -0.305 1.863 0.003 0.937 1.030 RESID 30 (D): 5.124 0.674 -2.596 1.241 -0.116 0.074 RESID 31 (V): -7.563 1.086 -1.771 -2.003 3.275 -1.061 RESID 32 (Y): -5.537 0.205 -0.573 1.337 1.108 1.597 RESID 33 (L): -0.391 1.075 0.383 -2.252 -0.494 0.380 RESID 34 (L): -1.567 0.213 0.045 0.067 -0.581 1.652 RESID 35 (D): -1.670 0.244 1.257 -0.832 1.525 1.147 RESID 36 (T): 4.942 0.053 0.806 1.257 -2.554 1.118 RESID 37 (W): -0.019 -0.430 0.045 2.901 -0.607 0.899 RESID 38 (D): 0.906 -0.008 ----- -0.208 -0.104 0.423 RESID 39 (Q): -3.718 -0.003 -1.150 -0.638 0.614 -0.411 RESID 40 (I): -2.455 0.392 -0.940 -1.923 1.438 0.019 RESID 41 (F): -3.361 0.754 -1.215 -0.443 2.574 0.277 RESID 42 (F): 3.208 0.684 -1.998 -1.239 2.164 1.247 RESID 43 (W): 2.514 0.482 1.157 1.376 2.486 1.198 RESID 44 (I): 0.100 -0.367 -0.288 0.156 -0.261 0.499 RESID 45 (G): 5.264 ----- 1.688 1.948 ----- -0.693 RESID 46 (K): 5.498 -0.349 0.322 1.742 -0.890 0.897 RESID 47 (G): -1.203 ----- 1.270 -1.024 ----- 1.036 RESID 48 (A): 2.834 0.425 0.303 0.288 1.039 -0.365 RESID 49 (N): -3.469 0.545 -1.066 -2.321 1.638 0.625 RESID 50 (E): -2.693 -0.109 0.516 -0.180 0.203 -0.165 RESID 51 (S): 0.353 0.111 1.578 0.583 -0.076 -0.043 RESID 52 (E): 0.051 0.014 -0.790 -0.653 -0.523 0.203 RESID 53 (K): 0.909 0.099 0.266 1.665 0.398 0.164 RESID 54 (E): 0.444 -0.064 0.953 0.458 0.208 0.903 RESID 55 (A): -0.642 0.142 1.579 -0.172 -1.294 -0.388 RESID 56 (A): 4.136 -0.133 -0.556 0.803 1.275 0.348 RESID 57 (A): -0.552 0.049 0.917 0.991 -0.785 0.369 RESID 58 (E): 0.056 0.041 0.059 -0.233 -0.287 -0.444 RESID 59 (T): 3.827 -0.197 -0.221 1.220 -0.114 0.032 RESID 60 (A): 0.189 -0.096 -1.250 0.779 -0.262 0.896 RESID 61 (Q): -3.234 0.064 0.474 -0.801 0.358 -0.914 RESID 62 (E): 2.164 -0.006 0.094 -0.100 0.138 0.306 RESID 63 (Y): 1.234 0.055 1.146 -0.959 -0.727 0.928 RESID 64 (L): 0.749 -0.269 -1.096 -0.213 1.693 0.070 RESID 65 (R): 1.601 -0.047 0.314 0.534 0.679 0.153 RESID 66 (S): 0.188 0.082 -0.763 0.135 0.400 0.283 RESID 67 (H): 1.180 -0.108 ----- 2.352 -1.066 0.144 RESID 68 (P): ----- ----- -0.311 ----- 5.837 ----- RESID 69 (G): 18.292 ----- 0.565 1.171 ----- 0.006 RESID 70 (S): -1.079 -0.124 -1.141 -0.273 -1.231 -0.586 RESID 71 (R): -0.327 -0.565 0.074 -0.353 0.914 -0.075 RESID 72 (D): 1.710 -0.018 1.134 -2.656 0.182 -0.002 RESID 73 (L): 11.813 -0.199 0.080 0.986 -1.565 1.021 RESID 74 (D): 0.040 0.271 -0.956 -2.290 -0.530 0.422 RESID 75 (T): 2.239 -0.327 ----- 1.100 1.926 -0.338 RESID 76 (P): ----- -0.121 -1.103 1.141 0.837 ----- RESID 77 (I): 0.917 1.059 0.110 -1.160 -0.574 0.121 RESID 78 (I): 1.901 0.309 0.032 -1.035 2.199 0.657 RESID 79 (V): 2.205 0.750 0.243 0.440 -0.456 0.903 RESID 80 (V): 2.522 0.128 -1.529 -0.687 1.243 1.374 RESID 81 (K): 0.340 -0.491 -0.643 -0.187 -0.269 0.024 RESID 82 (Q): 0.600 -0.126 0.523 -0.303 0.041 -2.070 RESID 83 (G): 5.145 ----- 1.661 1.001 ----- 1.648 RESID 84 (F): 0.787 0.289 2.739 -0.688 -2.206 1.193 RESID 85 (E): -0.157 -0.707 ----- 4.383 -3.001 1.688 RESID 87 (P): ----- 0.261 0.373 -0.445 -0.547 ----- RESID 88 (T): -5.200 0.015 -1.388 -1.810 0.132 -0.830 RESID 89 (F): -3.175 -0.048 -1.641 -0.878 2.243 -0.453 RESID 90 (T): -8.927 -0.053 0.544 -2.153 0.420 -0.265 RESID 91 (G): -2.429 ----- -0.058 0.597 ----- 0.463 RESID 92 (W): -0.911 0.212 -2.041 0.373 0.366 -0.154 RESID 93 (F): 3.430 0.389 -0.874 -0.315 0.746 0.323 RESID 94 (M): 2.630 0.021 -0.148 1.138 -0.196 0.235 RESID 95 (A): -1.598 0.010 -0.860 0.876 1.804 0.478 RESID 96 (W): -2.576 -0.170 -1.622 0.079 0.550 0.065 RESID 97 (D): 7.743 -0.020 ----- -1.225 -0.221 -0.047 RESID 98 (P): ----- 0.111 -0.142 0.099 0.591 ----- RESID 99 (L): -0.580 0.052 -0.716 -0.393 -0.697 0.754 RESID 100 (C): 0.148 -0.678 -1.161 -1.351 0.510 -0.764 RESID 101 (W): -5.302 0.163 0.388 1.389 -0.076 -0.244 RESID 102 (S): 0.705 0.225 -1.304 -1.302 1.071 0.209 RESID 103 (D): 2.321 -0.103 -1.853 -0.654 -0.388 0.644 RESID 104 (R): 1.220 0.425 -1.228 -2.110 1.327 -0.065 RESID 105 (K): 5.344 -0.008 -0.490 -0.308 0.376 0.230 RESID 106 (S): 1.629 -0.132 ----- 0.811 -0.385 0.570 DATA CS_STAT_INFO N RMS: 3.944 ppm Count: 100 Average Difference: -0.612 +/- 3.916 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 109 Average Difference: -0.097 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 98 Average Difference: 0.167 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 103 Average Difference: 0.010 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 98 Average Difference: -0.228 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 100 Average Difference: -0.333 +/- 0.666 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 119.268 -2.065 RESID 2 (R): HA 5.050 5.050 4.426 0.624 RESID 2 (R): C 172.726 172.726 175.437 -2.711 RESID 2 (R): CA 55.200 55.200 54.431 0.769 RESID 2 (R): CB 29.900 29.900 31.050 -1.150 RESID 2 (R): H 8.108 8.108 7.894 0.214 RESID 3 (L): N 125.261 125.261 122.450 2.811 RESID 3 (L): HA 5.220 5.220 4.726 0.494 RESID 3 (L): C 174.166 174.166 175.955 -1.789 RESID 3 (L): CA 53.000 53.000 53.822 -0.822 RESID 3 (L): CB 45.400 45.400 43.987 1.413 RESID 3 (L): H 8.542 8.542 7.938 0.604 RESID 4 (F): N 123.490 123.490 116.883 6.607 RESID 4 (F): HA 5.100 5.100 4.796 0.304 RESID 4 (F): C 174.820 174.820 174.802 0.018 RESID 4 (F): CA 56.290 56.290 57.452 -1.162 RESID 4 (F): CB 41.350 41.350 40.739 0.611 RESID 4 (F): H 9.591 9.591 8.694 0.897 RESID 5 (E): N 125.718 125.718 124.397 1.321 RESID 5 (E): HA 4.020 4.020 4.885 -0.865 RESID 5 (E): C 174.892 174.892 175.686 -0.794 RESID 5 (E): CA 56.100 56.100 56.369 -0.269 RESID 5 (E): CB 32.850 32.850 30.794 2.057 RESID 5 (E): H 9.484 9.484 8.455 1.029 RESID 6 (C): N 127.915 127.915 126.254 1.661 RESID 6 (C): HA 5.020 5.020 5.124 -0.104 RESID 6 (C): C 172.378 172.378 173.784 -1.406 RESID 6 (C): CA 58.000 58.000 57.661 0.339 RESID 6 (C): CB 29.300 29.300 29.595 -0.295 RESID 6 (C): H 8.937 8.937 8.251 0.686 RESID 7 (S): N 113.574 113.574 117.861 -4.287 RESID 7 (S): HA 5.420 5.420 4.878 0.542 RESID 7 (S): C 175.632 175.632 172.937 2.695 RESID 7 (S): CA 55.400 55.400 56.628 -1.228 RESID 7 (S): CB 65.900 65.900 65.848 0.052 RESID 7 (S): H 7.873 7.873 8.176 -0.303 RESID 8 (N): N 126.153 126.153 121.481 4.672 RESID 8 (N): HA 5.640 5.640 5.115 0.525 RESID 8 (N): C 178.392 178.392 175.623 2.769 RESID 8 (N): CA 51.500 51.500 52.766 -1.266 RESID 8 (N): CB 38.100 38.100 39.027 -0.927 RESID 8 (N): H 10.299 10.299 8.840 1.459 RESID 9 (K): N 123.420 123.420 123.691 -0.271 RESID 9 (K): HA 4.230 4.230 4.159 0.071 RESID 9 (K): C 177.891 177.891 177.361 0.530 RESID 9 (K): CA 59.800 59.800 59.224 0.576 RESID 9 (K): CB 31.900 31.900 32.919 -1.019 RESID 9 (K): H 9.064 9.064 8.484 0.580 RESID 10 (T): N 110.292 110.292 108.237 2.055 RESID 10 (T): HA 4.480 4.480 4.479 0.001 RESID 10 (T): C 175.392 175.392 175.774 -0.382 RESID 10 (T): CA 63.100 63.100 62.383 0.717 RESID 10 (T): CB 70.100 70.100 70.050 0.050 RESID 10 (T): H 8.525 8.525 7.921 0.604 RESID 11 (G): N 110.668 110.668 110.188 0.480 RESID 11 (G): C 172.867 172.867 173.654 -0.787 RESID 11 (G): CA 44.700 44.700 45.112 -0.412 RESID 11 (G): H 8.266 8.266 8.111 0.155 RESID 12 (R): N 118.170 118.170 120.294 -2.124 RESID 12 (R): HA 4.660 4.660 4.706 -0.046 RESID 12 (R): C 173.924 173.924 174.591 -0.667 RESID 12 (R): CA 53.900 53.900 54.740 -0.840 RESID 12 (R): CB 32.800 32.800 32.925 -0.125 RESID 12 (R): H 7.538 7.538 7.834 -0.296 RESID 13 (F): N 121.956 121.956 123.123 -1.167 RESID 13 (F): HA 4.534 4.534 4.615 -0.081 RESID 13 (F): C 174.005 174.005 174.296 -0.291 RESID 13 (F): CA 59.500 59.500 57.522 1.978 RESID 13 (F): CB 39.000 39.000 39.933 -0.933 RESID 13 (F): H 8.926 8.926 8.627 0.299 RESID 14 (L): N 129.824 129.824 127.123 2.701 RESID 14 (L): HA 4.310 4.310 4.236 0.074 RESID 14 (L): C 173.801 173.801 174.139 -0.338 RESID 14 (L): CA 54.200 54.200 52.894 1.306 RESID 14 (L): CB 46.600 46.600 45.067 1.533 RESID 14 (L): H 8.114 8.114 7.328 0.786 RESID 15 (A): N 125.201 125.201 125.662 -0.461 RESID 15 (A): HA 5.530 5.530 4.376 1.154 RESID 15 (A): C 177.178 177.178 176.207 0.971 RESID 15 (A): CA 49.800 49.800 51.233 -1.433 RESID 15 (A): CB 20.800 20.800 20.522 0.278 RESID 15 (A): H 8.234 8.234 8.194 0.040 RESID 16 (T): N 119.393 119.393 119.742 -0.349 RESID 16 (T): HA 4.654 4.654 4.516 0.138 RESID 16 (T): C 173.434 173.434 172.708 0.726 RESID 16 (T): CA 61.261 61.261 61.680 -0.419 RESID 16 (T): CB 71.500 71.500 71.872 -0.372 RESID 16 (T): H 9.149 9.149 8.032 1.117 RESID 17 (E): N 128.928 128.928 125.658 3.270 RESID 17 (E): HA 4.390 4.390 4.381 0.009 RESID 17 (E): C 175.799 175.799 174.977 0.822 RESID 17 (E): CA 56.800 56.800 55.763 1.037 RESID 17 (E): CB 29.400 29.400 30.827 -1.427 RESID 17 (E): H 9.269 9.269 8.609 0.660 RESID 18 (I): N 129.185 129.185 126.355 2.830 RESID 18 (I): HA 4.390 4.390 4.054 0.336 RESID 18 (I): C 176.202 176.202 174.570 1.632 RESID 18 (I): CA 59.700 59.700 58.294 1.406 RESID 18 (I): CB 38.100 38.100 39.213 -1.113 RESID 18 (I): H 8.814 8.814 8.185 0.629 RESID 19 (V): N 127.068 127.068 125.386 1.682 RESID 19 (V): HA 4.280 4.280 3.627 0.652 RESID 19 (V): C 175.632 175.632 176.021 -0.389 RESID 19 (V): CA 62.600 62.600 63.786 -1.187 RESID 19 (V): CB 32.500 32.500 32.174 0.326 RESID 19 (V): H 8.600 8.600 8.109 0.491 RESID 20 (D): N 122.793 122.793 123.163 -0.370 RESID 20 (D): HA 4.290 4.290 4.207 0.083 RESID 20 (D): C 175.742 175.742 175.335 0.407 RESID 20 (D): CA 55.100 55.100 55.507 -0.407 RESID 20 (D): CB 39.000 39.000 40.160 -1.160 RESID 20 (D): H 9.037 9.037 8.358 0.679 RESID 21 (F): N 113.443 113.443 123.490 -10.047 RESID 21 (F): HA 4.810 4.810 4.693 0.117 RESID 21 (F): C 175.062 175.062 175.582 -0.520 RESID 21 (F): CA 56.200 56.200 55.290 0.910 RESID 21 (F): CB 41.900 41.900 42.418 -0.518 RESID 21 (F): H 6.542 6.542 7.572 -1.030 RESID 22 (T): N 112.200 112.200 111.736 0.464 RESID 22 (T): HA 4.900 4.900 4.840 0.060 RESID 22 (T): C 175.307 175.307 175.600 -0.293 RESID 22 (T): CA 60.400 60.400 60.831 -0.431 RESID 22 (T): CB 73.300 73.300 70.862 2.438 RESID 22 (T): H 9.640 9.640 8.168 1.472 RESID 23 (Q): N 122.406 122.406 118.189 4.217 RESID 23 (Q): HA 3.680 3.680 4.239 -0.559 RESID 23 (Q): C 176.527 176.527 177.282 -0.755 RESID 23 (Q): CA 59.000 59.000 57.819 1.181 RESID 23 (Q): CB 27.600 27.600 27.854 -0.254 RESID 23 (Q): H 9.766 9.766 8.721 1.045 RESID 24 (D): N 114.153 114.153 120.707 -6.554 RESID 24 (D): HA 4.100 4.100 4.460 -0.360 RESID 24 (D): C 176.528 176.528 177.389 -0.861 RESID 24 (D): CA 55.900 55.900 56.786 -0.886 RESID 24 (D): CB 40.760 40.760 40.456 0.304 RESID 24 (D): H 7.760 7.760 7.829 -0.069 RESID 25 (D): N 116.379 116.379 116.901 -0.522 RESID 25 (D): HA 4.540 4.540 4.706 -0.166 RESID 25 (D): C 175.059 175.059 176.129 -1.070 RESID 25 (D): CA 56.200 56.200 55.272 0.928 RESID 25 (D): CB 42.500 42.500 41.715 0.785 RESID 25 (D): H 7.655 7.655 8.416 -0.761 RESID 26 (L): N 118.095 118.095 122.495 -4.400 RESID 26 (L): HA 3.280 3.280 4.080 -0.800 RESID 26 (L): C 174.177 174.177 176.581 -2.404 RESID 26 (L): CA 53.900 53.900 55.530 -1.630 RESID 26 (L): CB 39.300 39.300 40.529 -1.229 RESID 26 (L): H 7.309 7.309 7.171 0.138 RESID 27 (D): N 127.757 127.757 126.303 1.454 RESID 27 (D): HA 4.800 4.800 4.575 0.225 RESID 27 (D): C 177.178 177.178 177.080 0.098 RESID 27 (D): CA 54.500 54.500 55.238 -0.738 RESID 27 (D): CB 43.500 43.500 42.040 1.460 RESID 27 (D): H 8.612 8.612 8.178 0.434 RESID 28 (E): N 124.674 124.674 119.973 4.701 RESID 28 (E): HA 4.390 4.390 4.205 0.185 RESID 28 (E): C 175.019 175.019 176.562 -1.543 RESID 28 (E): CA 57.700 57.700 58.843 -1.143 RESID 28 (E): CB 29.600 29.600 30.340 -0.740 RESID 28 (E): H 8.632 8.632 8.724 -0.092 RESID 29 (N): N 115.882 115.882 118.409 -2.527 RESID 29 (N): HA 4.630 4.630 4.982 -0.352 RESID 29 (N): C 175.382 175.382 173.604 1.778 RESID 29 (N): CA 52.800 52.800 52.814 -0.014 RESID 29 (N): CB 40.000 40.000 39.485 0.515 RESID 29 (N): H 9.360 9.360 8.185 1.175 RESID 30 (D): N 127.013 127.013 121.570 5.443 RESID 30 (D): HA 5.550 5.550 4.714 0.836 RESID 30 (D): C 172.009 172.009 174.419 -2.410 RESID 30 (D): CA 54.200 54.200 53.278 0.922 RESID 30 (D): CB 44.800 44.800 45.086 -0.286 RESID 30 (D): H 8.710 8.710 7.858 0.852 RESID 31 (V): N 112.784 112.784 120.453 -7.669 RESID 31 (V): HA 5.400 5.400 4.137 1.263 RESID 31 (V): C 173.273 173.273 175.012 -1.739 RESID 31 (V): CA 60.000 60.000 62.007 -2.007 RESID 31 (V): CB 34.800 34.800 31.289 3.511 RESID 31 (V): H 7.364 7.364 8.370 -1.006 RESID 32 (Y): N 120.917 120.917 126.269 -5.352 RESID 32 (Y): HA 5.670 5.670 5.295 0.375 RESID 32 (Y): C 174.735 174.735 175.222 -0.487 RESID 32 (Y): CA 56.800 56.800 55.470 1.330 RESID 32 (Y): CB 43.100 43.100 41.417 1.683 RESID 32 (Y): H 9.698 9.698 7.893 1.805 RESID 33 (L): N 119.790 119.790 120.975 -1.185 RESID 33 (L): HA 5.710 5.710 4.671 1.039 RESID 33 (L): C 175.551 175.551 175.599 -0.048 RESID 33 (L): CA 52.480 52.480 54.146 -1.666 RESID 33 (L): CB 44.285 44.285 43.681 0.604 RESID 33 (L): H 9.111 9.111 8.867 0.244 RESID 34 (L): N 125.829 125.829 127.271 -1.442 RESID 34 (L): HA 5.410 5.410 4.882 0.528 RESID 34 (L): C 174.819 174.819 174.771 0.048 RESID 34 (L): CA 53.320 53.320 53.400 -0.080 RESID 34 (L): CB 44.580 44.580 44.674 -0.094 RESID 34 (L): H 9.847 9.847 8.324 1.523 RESID 35 (D): N 126.739 126.739 128.423 -1.684 RESID 35 (D): HA 5.140 5.140 5.010 0.130 RESID 35 (D): C 176.690 176.690 175.801 0.889 RESID 35 (D): CA 53.600 53.600 54.246 -0.646 RESID 35 (D): CB 42.200 42.200 41.011 1.189 RESID 35 (D): H 9.740 9.740 8.634 1.106 RESID 36 (T): N 118.603 118.603 114.259 4.344 RESID 36 (T): HA 4.290 4.290 4.293 -0.003 RESID 36 (T): C 175.471 175.471 174.477 0.994 RESID 36 (T): CA 60.800 60.800 59.709 1.091 RESID 36 (T): CB 68.500 68.500 70.481 -1.981 RESID 36 (T): H 8.596 8.596 7.692 0.904 RESID 37 (W): N 122.021 122.021 122.200 -0.179 RESID 37 (W): HA 4.050 4.050 4.363 -0.313 RESID 37 (W): C 177.341 177.341 177.540 -0.199 RESID 37 (W): CA 61.800 61.800 59.014 2.786 RESID 37 (W): CB 29.000 29.000 29.394 -0.394 RESID 37 (W): H 9.090 9.090 8.310 0.780 RESID 38 (D): N 117.786 117.786 117.551 0.235 RESID 38 (D): HA 4.390 4.390 4.421 -0.031 RESID 38 (D): CA 56.000 56.000 56.070 -0.070 RESID 38 (D): CB 41.300 41.300 41.529 -0.229 RESID 38 (D): H 8.676 8.676 8.264 0.412 RESID 39 (Q): N 110.693 110.693 114.477 -3.784 RESID 39 (Q): HA 4.490 4.490 4.449 0.041 RESID 39 (Q): C 173.398 173.398 174.198 -0.800 RESID 39 (Q): CA 54.800 54.800 55.185 -0.385 RESID 39 (Q): CB 32.200 32.200 31.601 0.599 RESID 39 (Q): H 7.325 7.325 7.823 -0.498 RESID 40 (I): N 120.287 120.287 122.661 -2.374 RESID 40 (I): HA 4.980 4.980 4.523 0.457 RESID 40 (I): C 175.143 175.143 176.133 -0.990 RESID 40 (I): CA 60.100 60.100 62.009 -1.909 RESID 40 (I): CB 39.700 39.700 38.592 1.108 RESID 40 (I): H 8.663 8.663 8.528 0.135 RESID 41 (F): N 124.653 124.653 127.901 -3.248 RESID 41 (F): HA 5.490 5.490 4.866 0.624 RESID 41 (F): C 174.167 174.167 175.164 -0.997 RESID 41 (F): CA 57.400 57.400 57.118 0.282 RESID 41 (F): CB 42.200 42.200 40.023 2.177 RESID 41 (F): H 9.555 9.555 9.390 0.165 RESID 42 (F): N 128.681 128.681 125.426 3.255 RESID 42 (F): HA 5.580 5.580 4.941 0.639 RESID 42 (F): C 172.940 172.940 174.926 -1.986 RESID 42 (F): CA 54.700 54.700 55.917 -1.217 RESID 42 (F): CB 41.000 41.000 38.959 2.041 RESID 42 (F): H 9.647 9.647 8.402 1.245 RESID 43 (W): N 128.634 128.634 126.589 2.045 RESID 43 (W): HA 5.280 5.280 4.838 0.442 RESID 43 (W): C 175.877 175.877 174.607 1.270 RESID 43 (W): CA 58.000 58.000 56.653 1.347 RESID 43 (W): CB 32.200 32.200 30.120 2.080 RESID 43 (W): H 9.997 9.997 8.762 1.235 RESID 44 (I): N 126.166 126.166 126.331 -0.165 RESID 44 (I): HA 4.150 4.150 4.576 -0.426 RESID 44 (I): C 175.190 175.190 175.528 -0.338 RESID 44 (I): CA 60.500 60.500 58.720 1.780 RESID 44 (I): CB 39.300 39.300 39.086 0.214 RESID 44 (I): H 8.359 8.359 7.874 0.485 RESID 45 (G): N 119.260 119.260 113.957 5.303 RESID 45 (G): C 176.163 176.163 174.460 1.703 RESID 45 (G): CA 46.600 46.600 44.612 1.988 RESID 45 (G): H 7.603 7.603 8.229 -0.626 RESID 46 (K): N 124.868 124.868 119.441 5.427 RESID 46 (K): HA 4.070 4.070 4.409 -0.339 RESID 46 (K): C 177.700 177.700 177.449 0.251 RESID 46 (K): CA 59.200 59.200 57.587 1.613 RESID 46 (K): CB 32.400 32.400 33.320 -0.920 RESID 46 (K): H 9.104 9.104 8.328 0.776 RESID 47 (G): N 106.230 106.230 107.032 -0.802 RESID 47 (G): C 175.326 175.326 174.134 1.192 RESID 47 (G): CA 44.200 44.200 45.146 -0.946 RESID 47 (G): H 8.954 8.954 8.084 0.870 RESID 48 (A): N 125.925 125.925 123.242 2.683 RESID 48 (A): HA 4.620 4.620 4.186 0.434 RESID 48 (A): C 177.829 177.829 177.598 0.231 RESID 48 (A): CA 52.700 52.700 52.347 0.353 RESID 48 (A): CB 19.900 19.900 18.630 1.270 RESID 48 (A): H 7.484 7.484 7.919 -0.435 RESID 49 (N): N 119.683 119.683 123.353 -3.670 RESID 49 (N): HA 5.100 5.100 4.574 0.526 RESID 49 (N): C 175.874 175.874 177.048 -1.174 RESID 49 (N): CA 51.600 51.600 53.565 -1.964 RESID 49 (N): CB 41.000 41.000 39.390 1.610 RESID 49 (N): H 8.921 8.921 8.390 0.531 RESID 50 (E): N 118.057 118.057 120.836 -2.779 RESID 50 (E): HA 4.000 4.000 4.121 -0.121 RESID 50 (E): C 178.722 178.722 178.285 0.437 RESID 50 (E): CA 59.600 59.600 59.730 -0.130 RESID 50 (E): CB 29.600 29.600 29.627 -0.027 RESID 50 (E): H 8.828 8.828 8.982 -0.154 RESID 51 (S): N 115.397 115.397 114.828 0.569 RESID 51 (S): HA 4.350 4.350 4.223 0.127 RESID 51 (S): C 177.932 177.932 176.371 1.561 RESID 51 (S): CA 61.800 61.800 61.410 0.390 RESID 51 (S): CB 62.700 62.700 62.893 -0.193 RESID 51 (S): H 8.401 8.401 8.410 -0.009 RESID 52 (E): N 122.271 122.271 122.128 0.143 RESID 52 (E): HA 4.100 4.100 4.097 0.003 RESID 52 (E): C 177.665 177.665 178.496 -0.831 RESID 52 (E): CA 59.200 59.200 59.840 -0.640 RESID 52 (E): CB 28.400 28.400 28.923 -0.523 RESID 52 (E): H 8.566 8.566 8.374 0.192 RESID 53 (K): N 119.319 119.319 118.346 0.973 RESID 53 (K): HA 4.040 4.040 3.954 0.086 RESID 53 (K): C 178.727 178.727 178.425 0.302 RESID 53 (K): CA 60.900 60.900 59.178 1.722 RESID 53 (K): CB 32.600 32.600 32.189 0.411 RESID 53 (K): H 7.704 7.704 7.536 0.168 RESID 54 (E): N 119.268 119.268 118.839 0.429 RESID 54 (E): HA 4.060 4.060 4.133 -0.073 RESID 54 (E): C 179.211 179.211 178.332 0.879 RESID 54 (E): CA 59.500 59.500 59.004 0.496 RESID 54 (E): CB 29.900 29.900 29.742 0.158 RESID 54 (E): H 8.173 8.173 7.328 0.845 RESID 55 (A): N 121.311 121.311 121.934 -0.623 RESID 55 (A): HA 3.950 3.950 3.831 0.119 RESID 55 (A): C 180.920 180.920 179.372 1.548 RESID 55 (A): CA 54.500 54.500 54.704 -0.204 RESID 55 (A): CB 15.800 15.800 17.175 -1.375 RESID 55 (A): H 7.954 7.954 8.342 -0.388 RESID 56 (A): N 123.395 123.395 119.500 3.895 RESID 56 (A): HA 4.020 4.020 4.152 -0.132 RESID 56 (A): C 178.383 178.383 178.979 -0.596 RESID 56 (A): CA 55.400 55.400 54.582 0.818 RESID 56 (A): CB 19.600 19.600 18.300 1.300 RESID 56 (A): H 8.393 8.393 8.134 0.259 RESID 57 (A): N 120.754 120.754 120.918 -0.164 RESID 57 (A): HA 3.920 3.920 4.070 -0.150 RESID 57 (A): C 180.433 180.433 179.984 0.449 RESID 57 (A): CA 55.700 55.700 54.845 0.855 RESID 57 (A): CB 17.700 17.700 18.387 -0.687 RESID 57 (A): H 7.690 7.690 7.391 0.299 RESID 58 (E): N 118.337 118.337 118.528 -0.191 RESID 58 (E): HA 4.100 4.100 4.126 -0.026 RESID 58 (E): C 179.210 179.210 179.082 0.128 RESID 58 (E): CA 59.200 59.200 59.272 -0.072 RESID 58 (E): CB 29.300 29.300 29.794 -0.495 RESID 58 (E): H 7.423 7.423 7.822 -0.399 RESID 59 (T): N 118.744 118.744 115.587 3.157 RESID 59 (T): HA 3.860 3.860 4.012 -0.152 RESID 59 (T): C 175.722 175.722 176.001 -0.279 RESID 59 (T): CA 67.420 67.420 65.895 1.525 RESID 59 (T): CB 68.590 68.590 68.345 0.245 RESID 59 (T): H 8.354 8.354 8.425 -0.071 RESID 60 (A): N 122.991 122.991 122.919 0.072 RESID 60 (A): HA 3.730 3.730 3.685 0.045 RESID 60 (A): C 178.155 178.155 179.186 -1.031 RESID 60 (A): CA 55.700 55.700 55.008 0.692 RESID 60 (A): CB 17.800 17.800 18.074 -0.274 RESID 60 (A): H 8.294 8.294 7.396 0.898 RESID 61 (Q): N 113.649 113.649 117.375 -3.726 RESID 61 (Q): HA 3.990 3.990 4.017 -0.027 RESID 61 (Q): C 178.640 178.640 178.392 0.248 RESID 61 (Q): CA 58.920 58.920 59.483 -0.563 RESID 61 (Q): CB 28.460 28.460 28.025 0.435 RESID 61 (Q): H 7.215 7.215 8.055 -0.840 RESID 62 (E): N 120.684 120.684 118.150 2.534 RESID 62 (E): HA 4.040 4.040 4.037 0.003 RESID 62 (E): C 179.047 179.047 178.305 0.742 RESID 62 (E): CA 59.200 59.200 59.246 -0.046 RESID 62 (E): CB 29.300 29.300 29.211 0.089 RESID 62 (E): H 8.126 8.126 7.780 0.346 RESID 63 (Y): N 122.118 122.118 119.542 2.576 RESID 63 (Y): HA 4.230 4.230 4.241 -0.011 RESID 63 (Y): C 178.643 178.643 177.729 0.914 RESID 63 (Y): CA 60.100 60.100 60.755 -0.655 RESID 63 (Y): CB 37.800 37.800 38.940 -1.140 RESID 63 (Y): H 8.796 8.796 7.668 1.128 RESID 64 (L): N 119.163 119.163 120.271 -1.108 RESID 64 (L): HA 3.680 3.680 4.032 -0.352 RESID 64 (L): C 178.475 178.475 179.433 -0.958 RESID 64 (L): CA 58.000 58.000 58.009 -0.009 RESID 64 (L): CB 42.500 42.500 40.630 1.870 RESID 64 (L): H 7.799 7.799 7.806 -0.007 RESID 65 (R): N 116.868 116.868 116.245 0.623 RESID 65 (R): HA 4.070 4.070 4.009 0.061 RESID 65 (R): C 177.464 177.464 177.396 0.068 RESID 65 (R): CA 58.600 58.600 58.302 0.298 RESID 65 (R): CB 30.800 30.800 29.686 1.114 RESID 65 (R): H 7.842 7.842 7.582 0.260 RESID 66 (S): N 112.527 112.527 112.598 -0.071 RESID 66 (S): HA 4.360 4.360 4.215 0.145 RESID 66 (S): C 174.087 174.087 175.000 -0.913 RESID 66 (S): CA 59.440 59.440 59.460 -0.020 RESID 66 (S): CB 64.120 64.120 64.029 0.091 RESID 66 (S): H 7.907 7.907 7.740 0.167 RESID 67 (H): N 123.090 123.090 122.821 0.269 RESID 67 (H): HA 4.660 4.660 4.513 0.147 RESID 67 (H): CA 55.400 55.400 55.130 0.270 RESID 67 (H): CB 29.600 29.600 30.192 -0.592 RESID 67 (H): H 7.515 7.515 7.571 -0.056 RESID 68 (P): C 176.365 176.365 176.812 -0.447 RESID 68 (P): CB 38.360 38.360 32.322 6.038 RESID 69 (G): N 124.202 124.202 106.923 17.279 RESID 69 (G): C 174.331 174.331 174.100 0.231 RESID 69 (G): CA 45.700 45.700 44.617 1.083 RESID 69 (G): H 8.166 8.166 8.366 -0.200 RESID 70 (S): N 115.467 115.467 116.725 -1.258 RESID 70 (S): HA 4.450 4.450 4.508 -0.058 RESID 70 (S): C 174.329 174.329 175.906 -1.577 RESID 70 (S): CA 58.640 58.640 59.217 -0.577 RESID 70 (S): CB 63.040 63.040 63.866 -0.826 RESID 70 (S): H 8.280 8.280 8.601 -0.321 RESID 71 (R): N 120.585 120.585 121.165 -0.580 RESID 71 (R): HA 4.230 4.230 4.630 -0.400 RESID 71 (R): C 175.793 175.793 176.718 -0.925 RESID 71 (R): CA 55.100 55.100 55.598 -0.498 RESID 71 (R): CB 31.400 31.400 30.291 1.109 RESID 71 (R): H 8.341 8.341 8.347 -0.006 RESID 72 (D): N 120.258 120.258 120.253 0.005 RESID 72 (D): HA 4.440 4.440 4.450 -0.010 RESID 72 (D): C 178.038 178.038 177.650 0.388 RESID 72 (D): CA 54.530 54.530 57.258 -2.728 RESID 72 (D): CB 40.770 40.770 40.441 0.329 RESID 72 (D): H 8.471 8.471 8.626 -0.155 RESID 73 (L): N 127.518 127.518 117.682 9.836 RESID 73 (L): HA 4.090 4.090 4.112 -0.022 RESID 73 (L): C 177.417 177.417 177.886 -0.469 RESID 73 (L): CA 57.000 57.000 57.052 -0.052 RESID 73 (L): CB 41.000 41.000 42.069 -1.069 RESID 73 (L): H 8.826 8.826 7.948 0.878 RESID 74 (D): N 117.787 117.787 116.298 1.489 RESID 74 (D): HA 4.740 4.740 4.473 0.267 RESID 74 (D): C 175.765 175.765 176.601 -0.836 RESID 74 (D): CA 53.900 53.900 55.989 -2.089 RESID 74 (D): CB 40.470 40.470 40.785 -0.314 RESID 74 (D): H 8.480 8.480 7.893 0.587 RESID 75 (T): N 119.682 119.682 117.390 2.292 RESID 75 (T): HA 4.210 4.210 4.240 -0.030 RESID 75 (T): CA 62.440 62.440 61.753 0.687 RESID 75 (T): CB 70.940 70.940 68.986 1.954 RESID 75 (T): H 7.303 7.303 7.425 -0.122 RESID 76 (P): HA 4.240 4.240 4.381 -0.141 RESID 76 (P): C 174.823 174.823 175.767 -0.944 RESID 76 (P): CA 63.600 63.600 62.538 1.062 RESID 76 (P): CB 33.100 33.100 32.289 0.811 RESID 77 (I): N 121.906 121.906 119.471 2.435 RESID 77 (I): HA 4.990 4.990 4.002 0.988 RESID 77 (I): C 176.571 176.571 176.379 0.192 RESID 77 (I): CA 59.500 59.500 60.301 -0.801 RESID 77 (I): CB 38.100 38.100 39.904 -1.804 RESID 77 (I): H 8.052 8.052 7.893 0.159 RESID 78 (I): N 130.054 130.054 127.653 2.401 RESID 78 (I): HA 4.300 4.300 4.036 0.264 RESID 78 (I): C 175.471 175.471 175.279 0.192 RESID 78 (I): CA 59.800 59.800 60.871 -1.071 RESID 78 (I): CB 39.300 39.300 37.064 2.236 RESID 78 (I): H 8.977 8.977 8.400 0.577 RESID 79 (V): N 130.072 130.072 127.662 2.410 RESID 79 (V): HA 4.690 4.690 3.992 0.698 RESID 79 (V): C 176.024 176.024 175.900 0.124 RESID 79 (V): CA 63.900 63.900 63.356 0.544 RESID 79 (V): CB 31.700 31.700 31.919 -0.219 RESID 79 (V): H 8.872 8.872 8.041 0.831 RESID 80 (V): N 129.055 129.055 126.412 2.643 RESID 80 (V): HA 4.420 4.420 4.288 0.132 RESID 80 (V): C 173.028 173.028 174.585 -1.557 RESID 80 (V): CA 60.000 60.000 60.729 -0.729 RESID 80 (V): CB 35.400 35.400 34.054 1.346 RESID 80 (V): H 9.608 9.608 8.238 1.370 RESID 81 (K): N 123.854 123.854 123.452 0.402 RESID 81 (K): HA 4.170 4.170 4.730 -0.560 RESID 81 (K): C 175.225 175.225 175.981 -0.756 RESID 81 (K): CA 55.100 55.100 54.779 0.320 RESID 81 (K): CB 34.200 34.200 34.836 -0.636 RESID 81 (K): H 8.441 8.441 8.333 0.108 RESID 82 (Q): N 121.237 121.237 120.757 0.480 RESID 82 (Q): HA 3.960 3.960 4.105 -0.145 RESID 82 (Q): C 177.016 177.016 176.543 0.473 RESID 82 (Q): CA 56.500 56.500 56.756 -0.256 RESID 82 (Q): CB 28.100 28.100 27.835 0.265 RESID 82 (Q): H 6.493 6.493 8.626 -2.133 RESID 83 (G): N 118.629 118.629 113.916 4.713 RESID 83 (G): C 174.491 174.491 172.957 1.534 RESID 83 (G): CA 45.400 45.400 44.354 1.046 RESID 83 (G): H 10.072 10.072 8.426 1.646 RESID 84 (F): N 120.834 120.834 120.093 0.741 RESID 84 (F): HA 4.910 4.910 4.629 0.281 RESID 84 (F): C 177.056 177.056 174.351 2.705 RESID 84 (F): CA 56.500 56.500 57.240 -0.740 RESID 84 (F): CB 38.700 38.700 40.870 -2.170 RESID 84 (F): H 8.431 8.431 7.276 1.155 RESID 85 (E): N 125.174 125.174 125.306 -0.132 RESID 85 (E): HA 4.110 4.110 4.773 -0.663 RESID 85 (E): CA 56.880 56.880 52.627 4.253 RESID 85 (E): CB 28.170 28.170 31.050 -2.881 RESID 85 (E): H 10.207 10.207 8.516 1.691 RESID 87 (P): HA 4.750 4.750 4.443 0.307 RESID 87 (P): C 178.401 178.401 178.201 0.200 RESID 87 (P): CA 64.500 64.500 64.538 -0.038 RESID 87 (P): CB 31.400 31.400 32.102 -0.702 RESID 88 (T): N 107.088 107.088 112.278 -5.190 RESID 88 (T): HA 4.080 4.080 4.023 0.057 RESID 88 (T): C 174.325 174.325 175.690 -1.365 RESID 88 (T): CA 63.200 63.200 64.912 -1.712 RESID 88 (T): CB 68.300 68.300 68.165 0.135 RESID 88 (T): H 7.316 7.316 8.119 -0.803 RESID 89 (F): N 119.031 119.031 122.324 -3.293 RESID 89 (F): HA 3.920 3.920 3.974 -0.054 RESID 89 (F): C 175.661 175.661 177.347 -1.686 RESID 89 (F): CA 60.000 60.000 60.943 -0.943 RESID 89 (F): CB 41.060 41.060 38.899 2.161 RESID 89 (F): H 7.437 7.437 7.920 -0.483 RESID 90 (T): N 107.216 107.216 116.407 -9.191 RESID 90 (T): HA 3.210 3.210 3.313 -0.103 RESID 90 (T): C 177.340 177.340 176.682 0.658 RESID 90 (T): CA 65.000 65.000 67.458 -2.458 RESID 90 (T): CB 68.200 68.200 67.819 0.381 RESID 90 (T): H 7.675 7.675 7.964 -0.289 RESID 91 (G): N 106.674 106.674 109.108 -2.434 RESID 91 (G): C 174.591 174.591 174.763 -0.172 RESID 91 (G): CA 46.300 46.300 45.723 0.577 RESID 91 (G): H 7.865 7.865 7.391 0.474 RESID 92 (W): N 117.951 117.951 119.002 -1.051 RESID 92 (W): HA 4.490 4.490 4.314 0.176 RESID 92 (W): C 174.042 174.042 175.793 -1.751 RESID 92 (W): CA 57.470 57.470 57.030 0.440 RESID 92 (W): CB 29.630 29.630 29.161 0.469 RESID 92 (W): H 7.018 7.018 7.241 -0.223 RESID 93 (F): N 118.863 118.863 116.600 2.263 RESID 93 (F): HA 4.610 4.610 4.401 0.209 RESID 93 (F): C 175.872 175.872 176.714 -0.842 RESID 93 (F): CA 56.900 56.900 56.631 0.269 RESID 93 (F): CB 40.800 40.800 40.475 0.325 RESID 93 (F): H 7.956 7.956 7.811 0.145 RESID 94 (M): N 121.781 121.781 118.821 2.960 RESID 94 (M): HA 4.200 4.200 4.272 -0.072 RESID 94 (M): C 175.794 175.794 176.423 -0.629 RESID 94 (M): CA 57.900 57.900 55.619 2.281 RESID 94 (M): CB 32.300 32.300 31.975 0.325 RESID 94 (M): H 8.825 8.825 8.567 0.258 RESID 95 (A): N 120.648 120.648 122.528 -1.880 RESID 95 (A): HA 4.440 4.440 4.394 0.046 RESID 95 (A): C 175.600 175.600 176.645 -1.045 RESID 95 (A): CA 51.800 51.800 51.103 0.696 RESID 95 (A): CB 20.800 20.800 18.692 2.108 RESID 95 (A): H 8.037 8.037 7.626 0.411 RESID 96 (W): N 121.009 121.009 123.750 -2.741 RESID 96 (W): HA 4.210 4.210 4.389 -0.179 RESID 96 (W): C 174.409 174.409 176.094 -1.685 RESID 96 (W): CA 57.800 57.800 57.686 0.114 RESID 96 (W): CB 30.500 30.500 29.963 0.537 RESID 96 (W): H 8.481 8.481 8.404 0.077 RESID 97 (D): N 128.963 128.963 121.197 7.766 RESID 97 (D): HA 5.090 5.090 5.130 -0.040 RESID 97 (D): CA 49.560 49.560 50.906 -1.346 RESID 97 (D): CB 42.530 42.530 42.849 -0.319 RESID 97 (D): H 8.850 8.850 8.894 -0.044 RESID 98 (P): HA 4.510 4.510 4.456 0.054 RESID 98 (P): C 177.169 177.169 177.141 0.028 RESID 98 (P): CA 64.200 64.200 64.147 0.053 RESID 98 (P): CB 32.570 32.570 31.963 0.607 RESID 99 (L): N 118.381 118.381 119.174 -0.793 RESID 99 (L): HA 4.530 4.530 4.513 0.017 RESID 99 (L): C 177.338 177.338 177.951 -0.613 RESID 99 (L): CA 54.550 54.550 54.782 -0.232 RESID 99 (L): CB 40.750 40.750 40.505 0.244 RESID 99 (L): H 8.372 8.372 7.745 0.627 RESID 100 (C): N 119.396 119.396 119.016 0.380 RESID 100 (C): HA 3.610 3.610 4.254 -0.644 RESID 100 (C): C 174.820 174.820 175.879 -1.059 RESID 100 (C): CA 61.500 61.500 62.623 -1.123 RESID 100 (C): CB 27.300 27.300 26.886 0.414 RESID 100 (C): H 7.052 7.052 7.964 -0.912 RESID 101 (W): N 115.737 115.737 121.205 -5.468 RESID 101 (W): HA 4.780 4.780 4.616 0.164 RESID 101 (W): C 176.485 176.485 176.068 0.417 RESID 101 (W): CA 58.900 58.900 57.230 1.670 RESID 101 (W): CB 28.100 28.100 29.198 -1.098 RESID 101 (W): H 7.625 7.625 7.987 -0.362 RESID 102 (S): N 115.896 115.896 115.566 0.330 RESID 102 (S): HA 4.520 4.520 4.257 0.263 RESID 102 (S): C 174.333 174.333 175.161 -0.828 RESID 102 (S): CA 59.200 59.200 60.870 -1.670 RESID 102 (S): CB 64.100 64.100 63.022 1.079 RESID 102 (S): H 7.916 7.916 7.822 0.094 RESID 103 (D): N 122.262 122.262 120.310 1.952 RESID 103 (D): HA 4.660 4.660 4.721 -0.061 RESID 103 (D): C 176.129 176.129 177.758 -1.629 RESID 103 (D): CA 54.700 54.700 55.531 -0.831 RESID 103 (D): CB 41.000 41.000 41.802 -0.802 RESID 103 (D): H 8.450 8.450 7.851 0.599 RESID 104 (R): N 120.795 120.795 119.383 1.412 RESID 104 (R): HA 4.330 4.330 3.987 0.343 RESID 104 (R): C 176.283 176.283 177.988 -1.705 RESID 104 (R): CA 56.200 56.200 57.958 -1.758 RESID 104 (R): CB 30.750 30.750 29.565 1.185 RESID 104 (R): H 8.117 8.117 8.133 -0.016 RESID 105 (K): N 122.131 122.131 117.734 4.397 RESID 105 (K): HA 4.345 4.345 4.230 0.115 RESID 105 (K): C 176.284 176.284 176.608 -0.324 RESID 105 (K): CA 56.300 56.300 57.429 -1.129 RESID 105 (K): CB 33.100 33.100 32.805 0.295 RESID 105 (K): H 8.294 8.294 7.672 0.622 RESID 106 (S): N 116.993 116.993 113.335 3.658 RESID 106 (S): HA 4.470 4.470 4.763 -0.293 RESID 106 (S): CA 58.300 58.300 56.763 1.537 RESID 106 (S): CB 64.200 64.200 64.436 -0.236 RESID 106 (S): H 8.235 8.235 7.724 0.511 N HA C CA CB H RESID 3 (L): 2.811 0.494 -1.789 -0.822 1.413 0.604 RESID 4 (F): 6.607 0.304 0.018 -1.162 0.611 0.897 RESID 5 (E): 1.321 -0.865 -0.794 -0.269 2.057 1.029 RESID 6 (C): 1.661 -0.104 -1.406 0.339 -0.295 0.686 RESID 7 (S): -4.287 0.542 2.695 -1.228 0.052 -0.303 RESID 8 (N): 4.672 0.525 2.769 -1.266 -0.927 1.459 RESID 9 (K): -0.271 0.071 0.530 0.576 -1.019 0.580 RESID 10 (T): 2.055 0.001 -0.382 0.717 0.050 0.604 RESID 11 (G): 0.480 ----- -0.787 -0.412 ----- 0.155 RESID 12 (R): -2.124 -0.046 -0.667 -0.840 -0.125 -0.296 RESID 13 (F): -1.167 -0.081 -0.291 1.978 -0.933 0.299 RESID 14 (L): 2.701 0.074 -0.338 1.306 1.533 0.786 RESID 15 (A): -0.461 1.154 0.971 -1.433 0.278 0.040 RESID 16 (T): -0.349 0.138 0.726 -0.419 -0.372 1.117 RESID 17 (E): 3.270 0.009 0.822 1.037 -1.427 0.660 RESID 18 (I): 2.830 0.336 1.632 1.406 -1.113 0.629 RESID 19 (V): 1.682 0.652 -0.389 -1.187 0.326 0.491 RESID 20 (D): -0.370 0.083 0.407 -0.407 -1.160 0.679 RESID 21 (F): -10.047 0.117 -0.520 0.910 -0.518 -1.030 RESID 22 (T): 0.464 0.060 -0.293 -0.431 2.438 1.472 RESID 23 (Q): 4.217 -0.559 -0.755 1.181 -0.254 1.045 RESID 24 (D): -6.554 -0.360 -0.861 -0.886 0.304 -0.069 RESID 25 (D): -0.522 -0.166 -1.070 0.928 0.785 -0.761 RESID 26 (L): -4.400 -0.800 -2.404 -1.630 -1.229 0.138 RESID 27 (D): 1.454 0.225 0.098 -0.738 1.460 0.434 RESID 28 (E): 4.701 0.185 -1.543 -1.143 -0.740 -0.092 RESID 29 (N): -2.527 -0.352 1.778 -0.014 0.515 1.175 RESID 30 (D): 5.443 0.836 -2.410 0.922 -0.286 0.852 RESID 31 (V): -7.669 1.263 -1.739 -2.007 3.511 -1.006 RESID 32 (Y): -5.352 0.375 -0.487 1.330 1.683 1.805 RESID 33 (L): -1.185 1.039 -0.048 -1.666 0.604 0.244 RESID 34 (L): -1.442 0.528 0.048 -0.080 -0.094 1.523 RESID 35 (D): -1.684 0.130 0.889 -0.646 1.189 1.106 RESID 36 (T): 4.344 -0.003 0.994 1.091 -1.981 0.904 RESID 37 (W): -0.179 -0.313 -0.199 2.786 -0.394 0.780 RESID 38 (D): 0.235 -0.031 ----- -0.070 -0.229 0.412 RESID 39 (Q): -3.784 0.041 -0.800 -0.385 0.599 -0.498 RESID 40 (I): -2.374 0.457 -0.990 -1.909 1.108 0.135 RESID 41 (F): -3.248 0.624 -0.997 0.282 2.177 0.165 RESID 42 (F): 3.255 0.639 -1.986 -1.217 2.041 1.245 RESID 43 (W): 2.045 0.442 1.270 1.347 2.080 1.235 RESID 44 (I): -0.165 -0.426 -0.338 1.780 0.214 0.485 RESID 45 (G): 5.303 ----- 1.703 1.988 ----- -0.626 RESID 46 (K): 5.427 -0.339 0.251 1.613 -0.920 0.776 RESID 47 (G): -0.802 ----- 1.192 -0.946 ----- 0.870 RESID 48 (A): 2.683 0.434 0.231 0.353 1.270 -0.435 RESID 49 (N): -3.670 0.526 -1.174 -1.964 1.610 0.531 RESID 50 (E): -2.779 -0.121 0.437 -0.130 -0.027 -0.154 RESID 51 (S): 0.569 0.127 1.561 0.390 -0.193 -0.009 RESID 52 (E): 0.143 0.003 -0.831 -0.640 -0.523 0.192 RESID 53 (K): 0.973 0.086 0.302 1.722 0.411 0.168 RESID 54 (E): 0.429 -0.073 0.879 0.496 0.158 0.845 RESID 55 (A): -0.623 0.119 1.548 -0.204 -1.375 -0.388 RESID 56 (A): 3.895 -0.132 -0.596 0.818 1.300 0.259 RESID 57 (A): -0.164 -0.150 0.449 0.855 -0.687 0.299 RESID 58 (E): -0.191 -0.026 0.128 -0.072 -0.495 -0.399 RESID 59 (T): 3.157 -0.152 -0.279 1.525 0.245 -0.071 RESID 60 (A): 0.072 0.045 -1.031 0.692 -0.274 0.898 RESID 61 (Q): -3.726 -0.027 0.248 -0.563 0.435 -0.840 RESID 62 (E): 2.534 0.003 0.742 -0.046 0.089 0.346 RESID 63 (Y): 2.576 -0.011 0.914 -0.655 -1.140 1.128 RESID 64 (L): -1.108 -0.352 -0.958 -0.009 1.870 -0.007 RESID 65 (R): 0.623 0.061 0.068 0.298 1.114 0.260 RESID 66 (S): -0.071 0.145 -0.913 -0.020 0.091 0.167 RESID 67 (H): 0.269 0.147 ----- 0.270 -0.592 -0.056 RESID 68 (P): ----- ----- -0.447 ----- 6.038 ----- RESID 69 (G): 17.279 ----- 0.231 1.083 ----- -0.200 RESID 70 (S): -1.258 -0.058 -1.577 -0.577 -0.826 -0.321 RESID 71 (R): -0.580 -0.400 -0.925 -0.498 1.109 -0.006 RESID 72 (D): 0.005 -0.010 0.388 -2.728 0.329 -0.155 RESID 73 (L): 9.836 -0.022 -0.469 -0.052 -1.069 0.878 RESID 74 (D): 1.489 0.267 -0.836 -2.089 -0.314 0.587 RESID 75 (T): 2.292 -0.030 ----- 0.687 1.954 -0.122 RESID 76 (P): ----- -0.141 -0.944 1.062 0.811 ----- RESID 77 (I): 2.435 0.988 0.192 -0.801 -1.804 0.159 RESID 78 (I): 2.401 0.264 0.192 -1.071 2.236 0.577 RESID 79 (V): 2.410 0.698 0.124 0.544 -0.219 0.831 RESID 80 (V): 2.643 0.132 -1.557 -0.729 1.346 1.370 RESID 81 (K): 0.402 -0.560 -0.756 0.320 -0.636 0.108 RESID 82 (Q): 0.480 -0.145 0.473 -0.256 0.265 -2.133 RESID 83 (G): 4.713 ----- 1.534 1.046 ----- 1.646 RESID 84 (F): 0.741 0.281 2.705 -0.740 -2.170 1.155 RESID 85 (E): -0.132 -0.663 ----- 4.253 -2.881 1.691 RESID 87 (P): ----- 0.307 0.200 -0.038 -0.702 ----- RESID 88 (T): -5.190 0.057 -1.365 -1.712 0.135 -0.803 RESID 89 (F): -3.293 -0.054 -1.686 -0.943 2.161 -0.483 RESID 90 (T): -9.191 -0.103 0.658 -2.458 0.381 -0.289 RESID 91 (G): -2.434 ----- -0.172 0.577 ----- 0.474 RESID 92 (W): -1.051 0.176 -1.751 0.440 0.469 -0.223 RESID 93 (F): 2.263 0.209 -0.842 0.269 0.325 0.145 RESID 94 (M): 2.960 -0.072 -0.629 2.281 0.325 0.258 RESID 95 (A): -1.880 0.046 -1.045 0.696 2.108 0.411 RESID 96 (W): -2.741 -0.179 -1.685 0.114 0.537 0.077 RESID 97 (D): 7.766 -0.040 ----- -1.346 -0.319 -0.044 RESID 98 (P): ----- 0.054 0.028 0.053 0.607 ----- RESID 99 (L): -0.793 0.017 -0.613 -0.232 0.244 0.627 RESID 100 (C): 0.380 -0.644 -1.059 -1.123 0.414 -0.912 RESID 101 (W): -5.468 0.164 0.417 1.670 -1.098 -0.362 RESID 102 (S): 0.330 0.263 -0.828 -1.670 1.079 0.094 RESID 103 (D): 1.952 -0.061 -1.629 -0.831 -0.802 0.599 RESID 104 (R): 1.412 0.343 -1.705 -1.758 1.185 -0.016 RESID 105 (K): 4.397 0.115 -0.324 -1.129 0.295 0.622 RESID 106 (S): 3.658 -0.293 ----- 1.537 -0.236 0.511 DATA CS_STAT_INFO N RMS: 3.766 ppm Count: 100 Average Difference: -0.478 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 109 Average Difference: -0.106 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 98 Average Difference: 0.226 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 103 Average Difference: 0.019 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 98 Average Difference: -0.270 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 100 Average Difference: -0.325 +/- 0.674 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 120.030 -2.827 RESID 2 (R): HA 5.050 5.050 4.443 0.607 RESID 2 (R): C 172.726 172.726 174.750 -2.024 RESID 2 (R): CA 55.200 55.200 54.538 0.662 RESID 2 (R): CB 29.900 29.900 32.454 -2.554 RESID 2 (R): H 8.108 8.108 8.116 -0.008 RESID 3 (L): N 125.261 125.261 120.468 4.793 RESID 3 (L): HA 5.220 5.220 4.938 0.282 RESID 3 (L): C 174.166 174.166 175.724 -1.558 RESID 3 (L): CA 53.000 53.000 53.497 -0.497 RESID 3 (L): CB 45.400 45.400 44.584 0.816 RESID 3 (L): H 8.542 8.542 8.124 0.418 RESID 4 (F): N 123.490 123.490 116.324 7.166 RESID 4 (F): HA 5.100 5.100 4.764 0.336 RESID 4 (F): C 174.820 174.820 174.634 0.186 RESID 4 (F): CA 56.290 56.290 57.419 -1.129 RESID 4 (F): CB 41.350 41.350 40.719 0.630 RESID 4 (F): H 9.591 9.591 8.666 0.925 RESID 5 (E): N 125.718 125.718 124.740 0.978 RESID 5 (E): HA 4.020 4.020 4.919 -0.899 RESID 5 (E): C 174.892 174.892 176.104 -1.212 RESID 5 (E): CA 56.100 56.100 56.257 -0.157 RESID 5 (E): CB 32.850 32.850 30.520 2.330 RESID 5 (E): H 9.484 9.484 8.318 1.166 RESID 6 (C): N 127.915 127.915 126.347 1.568 RESID 6 (C): HA 5.020 5.020 5.079 -0.059 RESID 6 (C): C 172.378 172.378 173.773 -1.395 RESID 6 (C): CA 58.000 58.000 57.691 0.309 RESID 6 (C): CB 29.300 29.300 29.552 -0.252 RESID 6 (C): H 8.937 8.937 8.281 0.656 RESID 7 (S): N 113.574 113.574 117.748 -4.174 RESID 7 (S): HA 5.420 5.420 4.888 0.532 RESID 7 (S): C 175.632 175.632 172.983 2.649 RESID 7 (S): CA 55.400 55.400 56.550 -1.150 RESID 7 (S): CB 65.900 65.900 65.666 0.234 RESID 7 (S): H 7.873 7.873 8.171 -0.298 RESID 8 (N): N 126.153 126.153 121.933 4.220 RESID 8 (N): HA 5.640 5.640 5.113 0.527 RESID 8 (N): C 178.392 178.392 175.775 2.617 RESID 8 (N): CA 51.500 51.500 52.672 -1.172 RESID 8 (N): CB 38.100 38.100 39.014 -0.915 RESID 8 (N): H 10.299 10.299 9.044 1.255 RESID 9 (K): N 123.420 123.420 123.475 -0.055 RESID 9 (K): HA 4.230 4.230 4.169 0.061 RESID 9 (K): C 177.891 177.891 177.271 0.620 RESID 9 (K): CA 59.800 59.800 59.119 0.681 RESID 9 (K): CB 31.900 31.900 32.850 -0.950 RESID 9 (K): H 9.064 9.064 8.485 0.579 RESID 10 (T): N 110.292 110.292 108.546 1.746 RESID 10 (T): HA 4.480 4.480 4.474 0.006 RESID 10 (T): C 175.392 175.392 175.851 -0.459 RESID 10 (T): CA 63.100 63.100 62.383 0.717 RESID 10 (T): CB 70.100 70.100 70.001 0.099 RESID 10 (T): H 8.525 8.525 7.898 0.627 RESID 11 (G): N 110.668 110.668 110.173 0.495 RESID 11 (G): C 172.867 172.867 173.658 -0.791 RESID 11 (G): CA 44.700 44.700 45.109 -0.409 RESID 11 (G): H 8.266 8.266 8.111 0.155 RESID 12 (R): N 118.170 118.170 120.258 -2.088 RESID 12 (R): HA 4.660 4.660 4.706 -0.046 RESID 12 (R): C 173.924 173.924 174.584 -0.660 RESID 12 (R): CA 53.900 53.900 54.731 -0.831 RESID 12 (R): CB 32.800 32.800 32.958 -0.158 RESID 12 (R): H 7.538 7.538 7.830 -0.292 RESID 13 (F): N 121.956 121.956 123.226 -1.270 RESID 13 (F): HA 4.534 4.534 4.454 0.080 RESID 13 (F): C 174.005 174.005 173.969 0.036 RESID 13 (F): CA 59.500 59.500 57.945 1.555 RESID 13 (F): CB 39.000 39.000 40.244 -1.244 RESID 13 (F): H 8.926 8.926 8.648 0.278 RESID 14 (L): N 129.824 129.824 127.090 2.734 RESID 14 (L): HA 4.310 4.310 4.231 0.079 RESID 14 (L): C 173.801 173.801 174.129 -0.328 RESID 14 (L): CA 54.200 54.200 52.889 1.311 RESID 14 (L): CB 46.600 46.600 45.073 1.527 RESID 14 (L): H 8.114 8.114 7.315 0.799 RESID 15 (A): N 125.201 125.201 125.379 -0.178 RESID 15 (A): HA 5.530 5.530 4.384 1.146 RESID 15 (A): C 177.178 177.178 176.518 0.660 RESID 15 (A): CA 49.800 49.800 51.358 -1.558 RESID 15 (A): CB 20.800 20.800 20.270 0.530 RESID 15 (A): H 8.234 8.234 8.173 0.061 RESID 16 (T): N 119.393 119.393 118.580 0.813 RESID 16 (T): HA 4.654 4.654 4.493 0.161 RESID 16 (T): C 173.434 173.434 172.622 0.812 RESID 16 (T): CA 61.261 61.261 60.907 0.354 RESID 16 (T): CB 71.500 71.500 71.598 -0.098 RESID 16 (T): H 9.149 9.149 7.964 1.185 RESID 17 (E): N 128.928 128.928 122.961 5.967 RESID 17 (E): HA 4.390 4.390 4.417 -0.027 RESID 17 (E): C 175.799 175.799 174.944 0.855 RESID 17 (E): CA 56.800 56.800 54.602 2.198 RESID 17 (E): CB 29.400 29.400 31.666 -2.267 RESID 17 (E): H 9.269 9.269 8.503 0.766 RESID 18 (I): N 129.185 129.185 125.966 3.219 RESID 18 (I): HA 4.390 4.390 4.042 0.348 RESID 18 (I): C 176.202 176.202 174.619 1.583 RESID 18 (I): CA 59.700 59.700 58.476 1.224 RESID 18 (I): CB 38.100 38.100 39.775 -1.675 RESID 18 (I): H 8.814 8.814 8.242 0.572 RESID 19 (V): N 127.068 127.068 125.191 1.877 RESID 19 (V): HA 4.280 4.280 3.704 0.576 RESID 19 (V): C 175.632 175.632 176.344 -0.712 RESID 19 (V): CA 62.600 62.600 63.720 -1.120 RESID 19 (V): CB 32.500 32.500 32.033 0.467 RESID 19 (V): H 8.600 8.600 8.055 0.545 RESID 20 (D): N 122.793 122.793 123.297 -0.504 RESID 20 (D): HA 4.290 4.290 4.129 0.161 RESID 20 (D): C 175.742 175.742 175.205 0.537 RESID 20 (D): CA 55.100 55.100 55.471 -0.371 RESID 20 (D): CB 39.000 39.000 40.045 -1.046 RESID 20 (D): H 9.037 9.037 8.414 0.623 RESID 21 (F): N 113.443 113.443 123.453 -10.010 RESID 21 (F): HA 4.810 4.810 4.705 0.105 RESID 21 (F): C 175.062 175.062 175.388 -0.326 RESID 21 (F): CA 56.200 56.200 55.314 0.886 RESID 21 (F): CB 41.900 41.900 42.197 -0.297 RESID 21 (F): H 6.542 6.542 7.622 -1.080 RESID 22 (T): N 112.200 112.200 112.503 -0.303 RESID 22 (T): HA 4.900 4.900 4.866 0.034 RESID 22 (T): C 175.307 175.307 175.673 -0.366 RESID 22 (T): CA 60.400 60.400 60.559 -0.159 RESID 22 (T): CB 73.300 73.300 71.093 2.207 RESID 22 (T): H 9.640 9.640 8.212 1.428 RESID 23 (Q): N 122.406 122.406 118.719 3.687 RESID 23 (Q): HA 3.680 3.680 4.112 -0.432 RESID 23 (Q): C 176.527 176.527 177.310 -0.783 RESID 23 (Q): CA 59.000 59.000 58.292 0.708 RESID 23 (Q): CB 27.600 27.600 28.433 -0.833 RESID 23 (Q): H 9.766 9.766 8.702 1.064 RESID 24 (D): N 114.153 114.153 120.360 -6.207 RESID 24 (D): HA 4.100 4.100 4.466 -0.366 RESID 24 (D): C 176.528 176.528 177.451 -0.923 RESID 24 (D): CA 55.900 55.900 56.635 -0.735 RESID 24 (D): CB 40.760 40.760 40.556 0.203 RESID 24 (D): H 7.760 7.760 7.806 -0.046 RESID 25 (D): N 116.379 116.379 116.776 -0.397 RESID 25 (D): HA 4.540 4.540 4.705 -0.165 RESID 25 (D): C 175.059 175.059 176.190 -1.131 RESID 25 (D): CA 56.200 56.200 55.229 0.971 RESID 25 (D): CB 42.500 42.500 41.559 0.942 RESID 25 (D): H 7.655 7.655 8.013 -0.358 RESID 26 (L): N 118.095 118.095 122.477 -4.382 RESID 26 (L): HA 3.280 3.280 4.170 -0.890 RESID 26 (L): C 174.177 174.177 176.460 -2.283 RESID 26 (L): CA 53.900 53.900 55.391 -1.491 RESID 26 (L): CB 39.300 39.300 40.745 -1.445 RESID 26 (L): H 7.309 7.309 7.218 0.091 RESID 27 (D): N 127.757 127.757 126.541 1.216 RESID 27 (D): HA 4.800 4.800 4.596 0.204 RESID 27 (D): C 177.178 177.178 176.954 0.224 RESID 27 (D): CA 54.500 54.500 54.807 -0.307 RESID 27 (D): CB 43.500 43.500 41.630 1.870 RESID 27 (D): H 8.612 8.612 8.315 0.297 RESID 28 (E): N 124.674 124.674 119.740 4.934 RESID 28 (E): HA 4.390 4.390 4.194 0.196 RESID 28 (E): C 175.019 175.019 176.636 -1.617 RESID 28 (E): CA 57.700 57.700 58.804 -1.104 RESID 28 (E): CB 29.600 29.600 30.374 -0.774 RESID 28 (E): H 8.632 8.632 8.706 -0.074 RESID 29 (N): N 115.882 115.882 118.301 -2.419 RESID 29 (N): HA 4.630 4.630 4.918 -0.288 RESID 29 (N): C 175.382 175.382 173.476 1.906 RESID 29 (N): CA 52.800 52.800 52.872 -0.072 RESID 29 (N): CB 40.000 40.000 39.021 0.979 RESID 29 (N): H 9.360 9.360 8.253 1.107 RESID 30 (D): N 127.013 127.013 121.985 5.028 RESID 30 (D): HA 5.550 5.550 4.797 0.753 RESID 30 (D): C 172.009 172.009 174.568 -2.559 RESID 30 (D): CA 54.200 54.200 53.452 0.748 RESID 30 (D): CB 44.800 44.800 44.888 -0.088 RESID 30 (D): H 8.710 8.710 8.615 0.095 RESID 31 (V): N 112.784 112.784 120.394 -7.610 RESID 31 (V): HA 5.400 5.400 4.328 1.072 RESID 31 (V): C 173.273 173.273 175.056 -1.783 RESID 31 (V): CA 60.000 60.000 62.124 -2.124 RESID 31 (V): CB 34.800 34.800 31.485 3.315 RESID 31 (V): H 7.364 7.364 8.401 -1.037 RESID 32 (Y): N 120.917 120.917 126.307 -5.390 RESID 32 (Y): HA 5.670 5.670 5.441 0.229 RESID 32 (Y): C 174.735 174.735 175.348 -0.613 RESID 32 (Y): CA 56.800 56.800 55.399 1.401 RESID 32 (Y): CB 43.100 43.100 42.040 1.060 RESID 32 (Y): H 9.698 9.698 8.155 1.543 RESID 33 (L): N 119.790 119.790 119.722 0.068 RESID 33 (L): HA 5.710 5.710 4.629 1.081 RESID 33 (L): C 175.551 175.551 175.187 0.364 RESID 33 (L): CA 52.480 52.480 54.546 -2.066 RESID 33 (L): CB 44.285 44.285 44.119 0.166 RESID 33 (L): H 9.111 9.111 8.719 0.392 RESID 34 (L): N 125.829 125.829 126.595 -0.766 RESID 34 (L): HA 5.410 5.410 4.963 0.447 RESID 34 (L): C 174.819 174.819 174.740 0.079 RESID 34 (L): CA 53.320 53.320 53.387 -0.067 RESID 34 (L): CB 44.580 44.580 44.879 -0.299 RESID 34 (L): H 9.847 9.847 8.235 1.612 RESID 35 (D): N 126.739 126.739 128.094 -1.355 RESID 35 (D): HA 5.140 5.140 5.018 0.122 RESID 35 (D): C 176.690 176.690 175.750 0.940 RESID 35 (D): CA 53.600 53.600 53.741 -0.141 RESID 35 (D): CB 42.200 42.200 41.252 0.948 RESID 35 (D): H 9.740 9.740 8.723 1.017 RESID 36 (T): N 118.603 118.603 114.821 3.782 RESID 36 (T): HA 4.290 4.290 4.328 -0.038 RESID 36 (T): C 175.471 175.471 174.533 0.938 RESID 36 (T): CA 60.800 60.800 59.739 1.061 RESID 36 (T): CB 68.500 68.500 70.535 -2.035 RESID 36 (T): H 8.596 8.596 7.744 0.852 RESID 37 (W): N 122.021 122.021 122.305 -0.284 RESID 37 (W): HA 4.050 4.050 4.521 -0.471 RESID 37 (W): C 177.341 177.341 177.618 -0.277 RESID 37 (W): CA 61.800 61.800 59.100 2.700 RESID 37 (W): CB 29.000 29.000 29.471 -0.471 RESID 37 (W): H 9.090 9.090 8.379 0.711 RESID 38 (D): N 117.786 117.786 117.563 0.223 RESID 38 (D): HA 4.390 4.390 4.456 -0.066 RESID 38 (D): CA 56.000 56.000 56.067 -0.067 RESID 38 (D): CB 41.300 41.300 41.531 -0.231 RESID 38 (D): H 8.676 8.676 8.298 0.378 RESID 39 (Q): N 110.693 110.693 114.554 -3.861 RESID 39 (Q): HA 4.490 4.490 4.453 0.037 RESID 39 (Q): C 173.398 173.398 174.188 -0.790 RESID 39 (Q): CA 54.800 54.800 55.197 -0.397 RESID 39 (Q): CB 32.200 32.200 31.609 0.591 RESID 39 (Q): H 7.325 7.325 7.852 -0.527 RESID 40 (I): N 120.287 120.287 122.568 -2.281 RESID 40 (I): HA 4.980 4.980 4.499 0.481 RESID 40 (I): C 175.143 175.143 176.089 -0.946 RESID 40 (I): CA 60.100 60.100 61.937 -1.837 RESID 40 (I): CB 39.700 39.700 38.596 1.104 RESID 40 (I): H 8.663 8.663 8.520 0.143 RESID 41 (F): N 124.653 124.653 127.767 -3.114 RESID 41 (F): HA 5.490 5.490 4.854 0.636 RESID 41 (F): C 174.167 174.167 175.133 -0.966 RESID 41 (F): CA 57.400 57.400 57.171 0.229 RESID 41 (F): CB 42.200 42.200 40.104 2.096 RESID 41 (F): H 9.555 9.555 9.475 0.080 RESID 42 (F): N 128.681 128.681 125.312 3.369 RESID 42 (F): HA 5.580 5.580 4.907 0.673 RESID 42 (F): C 172.940 172.940 174.880 -1.940 RESID 42 (F): CA 54.700 54.700 55.855 -1.155 RESID 42 (F): CB 41.000 41.000 38.848 2.152 RESID 42 (F): H 9.647 9.647 8.417 1.230 RESID 43 (W): N 128.634 128.634 125.944 2.690 RESID 43 (W): HA 5.280 5.280 4.792 0.488 RESID 43 (W): C 175.877 175.877 174.558 1.319 RESID 43 (W): CA 58.000 58.000 56.792 1.208 RESID 43 (W): CB 32.200 32.200 30.136 2.064 RESID 43 (W): H 9.997 9.997 8.788 1.209 RESID 44 (I): N 126.166 126.166 125.732 0.434 RESID 44 (I): HA 4.150 4.150 4.594 -0.444 RESID 44 (I): C 175.190 175.190 175.422 -0.232 RESID 44 (I): CA 60.500 60.500 60.125 0.375 RESID 44 (I): CB 39.300 39.300 40.583 -1.283 RESID 44 (I): H 8.359 8.359 7.904 0.455 RESID 45 (G): N 119.260 119.260 113.770 5.490 RESID 45 (G): C 176.163 176.163 174.470 1.693 RESID 45 (G): CA 46.600 46.600 44.555 2.045 RESID 45 (G): H 7.603 7.603 8.221 -0.618 RESID 46 (K): N 124.868 124.868 119.385 5.483 RESID 46 (K): HA 4.070 4.070 4.420 -0.350 RESID 46 (K): C 177.700 177.700 177.398 0.302 RESID 46 (K): CA 59.200 59.200 57.497 1.703 RESID 46 (K): CB 32.400 32.400 33.317 -0.917 RESID 46 (K): H 9.104 9.104 8.257 0.847 RESID 47 (G): N 106.230 106.230 107.468 -1.238 RESID 47 (G): C 175.326 175.326 173.992 1.334 RESID 47 (G): CA 44.200 44.200 45.274 -1.074 RESID 47 (G): H 8.954 8.954 8.086 0.868 RESID 48 (A): N 125.925 125.925 123.038 2.887 RESID 48 (A): HA 4.620 4.620 4.176 0.444 RESID 48 (A): C 177.829 177.829 177.661 0.168 RESID 48 (A): CA 52.700 52.700 52.308 0.392 RESID 48 (A): CB 19.900 19.900 18.692 1.208 RESID 48 (A): H 7.484 7.484 7.871 -0.387 RESID 49 (N): N 119.683 119.683 123.146 -3.463 RESID 49 (N): HA 5.100 5.100 4.559 0.541 RESID 49 (N): C 175.874 175.874 177.046 -1.172 RESID 49 (N): CA 51.600 51.600 53.612 -2.012 RESID 49 (N): CB 41.000 41.000 39.383 1.617 RESID 49 (N): H 8.921 8.921 8.356 0.565 RESID 50 (E): N 118.057 118.057 121.327 -3.270 RESID 50 (E): HA 4.000 4.000 4.140 -0.140 RESID 50 (E): C 178.722 178.722 178.550 0.172 RESID 50 (E): CA 59.600 59.600 59.799 -0.199 RESID 50 (E): CB 29.600 29.600 29.569 0.031 RESID 50 (E): H 8.828 8.828 8.971 -0.143 RESID 51 (S): N 115.397 115.397 114.870 0.527 RESID 51 (S): HA 4.350 4.350 4.192 0.158 RESID 51 (S): C 177.932 177.932 176.314 1.618 RESID 51 (S): CA 61.800 61.800 61.328 0.472 RESID 51 (S): CB 62.700 62.700 63.086 -0.386 RESID 51 (S): H 8.401 8.401 8.358 0.043 RESID 52 (E): N 122.271 122.271 121.920 0.351 RESID 52 (E): HA 4.100 4.100 4.105 -0.005 RESID 52 (E): C 177.665 177.665 178.456 -0.791 RESID 52 (E): CA 59.200 59.200 59.709 -0.509 RESID 52 (E): CB 28.400 28.400 28.996 -0.596 RESID 52 (E): H 8.566 8.566 8.308 0.258 RESID 53 (K): N 119.319 119.319 118.376 0.943 RESID 53 (K): HA 4.040 4.040 3.977 0.063 RESID 53 (K): C 178.727 178.727 178.393 0.334 RESID 53 (K): CA 60.900 60.900 59.188 1.712 RESID 53 (K): CB 32.600 32.600 32.185 0.415 RESID 53 (K): H 7.704 7.704 7.563 0.141 RESID 54 (E): N 119.268 119.268 118.820 0.448 RESID 54 (E): HA 4.060 4.060 4.123 -0.063 RESID 54 (E): C 179.211 179.211 178.306 0.905 RESID 54 (E): CA 59.500 59.500 59.017 0.483 RESID 54 (E): CB 29.900 29.900 29.707 0.193 RESID 54 (E): H 8.173 8.173 7.290 0.883 RESID 55 (A): N 121.311 121.311 121.901 -0.590 RESID 55 (A): HA 3.950 3.950 3.818 0.132 RESID 55 (A): C 180.920 180.920 179.355 1.565 RESID 55 (A): CA 54.500 54.500 54.670 -0.170 RESID 55 (A): CB 15.800 15.800 17.137 -1.337 RESID 55 (A): H 7.954 7.954 8.333 -0.379 RESID 56 (A): N 123.395 123.395 119.403 3.992 RESID 56 (A): HA 4.020 4.020 4.152 -0.132 RESID 56 (A): C 178.383 178.383 178.915 -0.532 RESID 56 (A): CA 55.400 55.400 54.566 0.834 RESID 56 (A): CB 19.600 19.600 18.308 1.292 RESID 56 (A): H 8.393 8.393 8.077 0.316 RESID 57 (A): N 120.754 120.754 120.839 -0.085 RESID 57 (A): HA 3.920 3.920 3.826 0.094 RESID 57 (A): C 180.433 180.433 179.541 0.892 RESID 57 (A): CA 55.700 55.700 54.661 1.039 RESID 57 (A): CB 17.700 17.700 18.510 -0.810 RESID 57 (A): H 7.690 7.690 7.353 0.337 RESID 58 (E): N 118.337 118.337 118.113 0.224 RESID 58 (E): HA 4.100 4.100 4.142 -0.042 RESID 58 (E): C 179.210 179.210 179.125 0.085 RESID 58 (E): CA 59.200 59.200 59.243 -0.043 RESID 58 (E): CB 29.300 29.300 29.738 -0.438 RESID 58 (E): H 7.423 7.423 7.779 -0.356 RESID 59 (T): N 118.744 118.744 115.509 3.235 RESID 59 (T): HA 3.860 3.860 4.033 -0.173 RESID 59 (T): C 175.722 175.722 176.113 -0.391 RESID 59 (T): CA 67.420 67.420 66.474 0.946 RESID 59 (T): CB 68.590 68.590 68.596 -0.006 RESID 59 (T): H 8.354 8.354 8.372 -0.018 RESID 60 (A): N 122.991 122.991 123.033 -0.042 RESID 60 (A): HA 3.730 3.730 3.761 -0.031 RESID 60 (A): C 178.155 178.155 179.348 -1.193 RESID 60 (A): CA 55.700 55.700 55.017 0.683 RESID 60 (A): CB 17.800 17.800 18.064 -0.264 RESID 60 (A): H 8.294 8.294 7.403 0.891 RESID 61 (Q): N 113.649 113.649 117.492 -3.843 RESID 61 (Q): HA 3.990 3.990 3.978 0.012 RESID 61 (Q): C 178.640 178.640 178.401 0.239 RESID 61 (Q): CA 58.920 58.920 59.368 -0.448 RESID 61 (Q): CB 28.460 28.460 28.146 0.314 RESID 61 (Q): H 7.215 7.215 8.053 -0.838 RESID 62 (E): N 120.684 120.684 118.254 2.430 RESID 62 (E): HA 4.040 4.040 4.039 0.001 RESID 62 (E): C 179.047 179.047 178.858 0.189 RESID 62 (E): CA 59.200 59.200 59.263 -0.063 RESID 62 (E): CB 29.300 29.300 29.278 0.022 RESID 62 (E): H 8.126 8.126 7.757 0.369 RESID 63 (Y): N 122.118 122.118 120.277 1.841 RESID 63 (Y): HA 4.230 4.230 4.263 -0.033 RESID 63 (Y): C 178.643 178.643 177.674 0.969 RESID 63 (Y): CA 60.100 60.100 60.879 -0.779 RESID 63 (Y): CB 37.800 37.800 38.815 -1.015 RESID 63 (Y): H 8.796 8.796 7.737 1.059 RESID 64 (L): N 119.163 119.163 119.737 -0.574 RESID 64 (L): HA 3.680 3.680 3.779 -0.099 RESID 64 (L): C 178.475 178.475 179.395 -0.920 RESID 64 (L): CA 58.000 58.000 58.044 -0.044 RESID 64 (L): CB 42.500 42.500 40.642 1.857 RESID 64 (L): H 7.799 7.799 7.772 0.027 RESID 65 (R): N 116.868 116.868 116.647 0.221 RESID 65 (R): HA 4.070 4.070 3.974 0.096 RESID 65 (R): C 177.464 177.464 177.480 -0.016 RESID 65 (R): CA 58.600 58.600 58.497 0.103 RESID 65 (R): CB 30.800 30.800 29.868 0.932 RESID 65 (R): H 7.842 7.842 7.568 0.274 RESID 66 (S): N 112.527 112.527 111.847 0.680 RESID 66 (S): HA 4.360 4.360 4.230 0.130 RESID 66 (S): C 174.087 174.087 175.273 -1.186 RESID 66 (S): CA 59.440 59.440 59.240 0.200 RESID 66 (S): CB 64.120 64.120 64.025 0.095 RESID 66 (S): H 7.907 7.907 7.733 0.174 RESID 67 (H): N 123.090 123.090 122.612 0.478 RESID 67 (H): HA 4.660 4.660 4.442 0.218 RESID 67 (H): CA 55.400 55.400 55.373 0.027 RESID 67 (H): CB 29.600 29.600 29.975 -0.375 RESID 67 (H): H 7.515 7.515 7.622 -0.107 RESID 68 (P): C 176.365 176.365 176.896 -0.531 RESID 68 (P): CB 38.360 38.360 32.355 6.005 RESID 69 (G): N 124.202 124.202 106.847 17.355 RESID 69 (G): C 174.331 174.331 174.313 0.018 RESID 69 (G): CA 45.700 45.700 44.703 0.997 RESID 69 (G): H 8.166 8.166 8.256 -0.090 RESID 70 (S): N 115.467 115.467 116.871 -1.404 RESID 70 (S): HA 4.450 4.450 4.527 -0.077 RESID 70 (S): C 174.329 174.329 175.897 -1.568 RESID 70 (S): CA 58.640 58.640 59.443 -0.803 RESID 70 (S): CB 63.040 63.040 63.868 -0.828 RESID 70 (S): H 8.280 8.280 8.629 -0.349 RESID 71 (R): N 120.585 120.585 121.929 -1.344 RESID 71 (R): HA 4.230 4.230 4.446 -0.216 RESID 71 (R): C 175.793 175.793 177.293 -1.500 RESID 71 (R): CA 55.100 55.100 55.646 -0.546 RESID 71 (R): CB 31.400 31.400 30.186 1.214 RESID 71 (R): H 8.341 8.341 8.204 0.137 RESID 72 (D): N 120.258 120.258 120.329 -0.071 RESID 72 (D): HA 4.440 4.440 4.439 0.001 RESID 72 (D): C 178.038 178.038 177.922 0.116 RESID 72 (D): CA 54.530 54.530 56.877 -2.347 RESID 72 (D): CB 40.770 40.770 40.404 0.366 RESID 72 (D): H 8.471 8.471 8.631 -0.160 RESID 73 (L): N 127.518 127.518 118.449 9.069 RESID 73 (L): HA 4.090 4.090 4.108 -0.018 RESID 73 (L): C 177.417 177.417 177.801 -0.384 RESID 73 (L): CA 57.000 57.000 56.800 0.200 RESID 73 (L): CB 41.000 41.000 42.062 -1.062 RESID 73 (L): H 8.826 8.826 7.843 0.983 RESID 74 (D): N 117.787 117.787 116.964 0.823 RESID 74 (D): HA 4.740 4.740 4.449 0.291 RESID 74 (D): C 175.765 175.765 176.575 -0.810 RESID 74 (D): CA 53.900 53.900 56.059 -2.159 RESID 74 (D): CB 40.470 40.470 40.736 -0.266 RESID 74 (D): H 8.480 8.480 7.907 0.573 RESID 75 (T): N 119.682 119.682 117.172 2.510 RESID 75 (T): HA 4.210 4.210 4.213 -0.003 RESID 75 (T): CA 62.440 62.440 62.022 0.418 RESID 75 (T): CB 70.940 70.940 69.143 1.797 RESID 75 (T): H 7.303 7.303 7.480 -0.177 RESID 76 (P): HA 4.240 4.240 4.309 -0.069 RESID 76 (P): C 174.823 174.823 175.574 -0.751 RESID 76 (P): CA 63.600 63.600 62.565 1.035 RESID 76 (P): CB 33.100 33.100 32.366 0.734 RESID 77 (I): N 121.906 121.906 118.840 3.066 RESID 77 (I): HA 4.990 4.990 3.994 0.996 RESID 77 (I): C 176.571 176.571 176.316 0.255 RESID 77 (I): CA 59.500 59.500 60.248 -0.748 RESID 77 (I): CB 38.100 38.100 40.133 -2.033 RESID 77 (I): H 8.052 8.052 7.867 0.185 RESID 78 (I): N 130.054 130.054 127.541 2.513 RESID 78 (I): HA 4.300 4.300 4.032 0.268 RESID 78 (I): C 175.471 175.471 175.307 0.164 RESID 78 (I): CA 59.800 59.800 60.856 -1.056 RESID 78 (I): CB 39.300 39.300 36.998 2.301 RESID 78 (I): H 8.977 8.977 8.382 0.595 RESID 79 (V): N 130.072 130.072 127.617 2.455 RESID 79 (V): HA 4.690 4.690 3.970 0.720 RESID 79 (V): C 176.024 176.024 175.876 0.148 RESID 79 (V): CA 63.900 63.900 63.428 0.472 RESID 79 (V): CB 31.700 31.700 31.903 -0.203 RESID 79 (V): H 8.872 8.872 8.000 0.872 RESID 80 (V): N 129.055 129.055 126.412 2.643 RESID 80 (V): HA 4.420 4.420 4.280 0.140 RESID 80 (V): C 173.028 173.028 174.572 -1.544 RESID 80 (V): CA 60.000 60.000 60.746 -0.746 RESID 80 (V): CB 35.400 35.400 34.052 1.348 RESID 80 (V): H 9.608 9.608 8.225 1.383 RESID 81 (K): N 123.854 123.854 123.946 -0.092 RESID 81 (K): HA 4.170 4.170 4.684 -0.514 RESID 81 (K): C 175.225 175.225 175.952 -0.727 RESID 81 (K): CA 55.100 55.100 54.730 0.370 RESID 81 (K): CB 34.200 34.200 34.605 -0.405 RESID 81 (K): H 8.441 8.441 8.338 0.103 RESID 82 (Q): N 121.237 121.237 121.403 -0.166 RESID 82 (Q): HA 3.960 3.960 4.078 -0.118 RESID 82 (Q): C 177.016 177.016 176.384 0.632 RESID 82 (Q): CA 56.500 56.500 57.228 -0.728 RESID 82 (Q): CB 28.100 28.100 27.982 0.118 RESID 82 (Q): H 6.493 6.493 8.646 -2.153 RESID 83 (G): N 118.629 118.629 113.554 5.075 RESID 83 (G): C 174.491 174.491 172.961 1.530 RESID 83 (G): CA 45.400 45.400 44.330 1.070 RESID 83 (G): H 10.072 10.072 8.518 1.554 RESID 84 (F): N 120.834 120.834 120.081 0.753 RESID 84 (F): HA 4.910 4.910 4.629 0.281 RESID 84 (F): C 177.056 177.056 174.364 2.692 RESID 84 (F): CA 56.500 56.500 57.236 -0.736 RESID 84 (F): CB 38.700 38.700 40.873 -2.172 RESID 84 (F): H 8.431 8.431 7.281 1.150 RESID 85 (E): N 125.174 125.174 125.266 -0.092 RESID 85 (E): HA 4.110 4.110 4.793 -0.683 RESID 85 (E): CA 56.880 56.880 52.536 4.344 RESID 85 (E): CB 28.170 28.170 31.167 -2.997 RESID 85 (E): H 10.207 10.207 8.532 1.675 RESID 87 (P): HA 4.750 4.750 4.487 0.263 RESID 87 (P): C 178.401 178.401 178.066 0.335 RESID 87 (P): CA 64.500 64.500 64.910 -0.410 RESID 87 (P): CB 31.400 31.400 31.940 -0.540 RESID 88 (T): N 107.088 107.088 112.393 -5.305 RESID 88 (T): HA 4.080 4.080 4.049 0.031 RESID 88 (T): C 174.325 174.325 175.683 -1.358 RESID 88 (T): CA 63.200 63.200 64.987 -1.787 RESID 88 (T): CB 68.300 68.300 68.169 0.131 RESID 88 (T): H 7.316 7.316 8.159 -0.843 RESID 89 (F): N 119.031 119.031 122.229 -3.198 RESID 89 (F): HA 3.920 3.920 3.966 -0.046 RESID 89 (F): C 175.661 175.661 177.305 -1.644 RESID 89 (F): CA 60.000 60.000 60.877 -0.876 RESID 89 (F): CB 41.060 41.060 38.843 2.217 RESID 89 (F): H 7.437 7.437 7.903 -0.466 RESID 90 (T): N 107.216 107.216 116.306 -9.090 RESID 90 (T): HA 3.210 3.210 3.281 -0.071 RESID 90 (T): C 177.340 177.340 176.506 0.834 RESID 90 (T): CA 65.000 65.000 67.056 -2.056 RESID 90 (T): CB 68.200 68.200 67.819 0.381 RESID 90 (T): H 7.675 7.675 7.953 -0.278 RESID 91 (G): N 106.674 106.674 109.133 -2.459 RESID 91 (G): C 174.591 174.591 174.728 -0.137 RESID 91 (G): CA 46.300 46.300 45.745 0.555 RESID 91 (G): H 7.865 7.865 7.403 0.462 RESID 92 (W): N 117.951 117.951 119.011 -1.060 RESID 92 (W): HA 4.490 4.490 4.319 0.171 RESID 92 (W): C 174.042 174.042 176.185 -2.143 RESID 92 (W): CA 57.470 57.470 56.890 0.580 RESID 92 (W): CB 29.630 29.630 29.267 0.363 RESID 92 (W): H 7.018 7.018 7.158 -0.140 RESID 93 (F): N 118.863 118.863 115.667 3.196 RESID 93 (F): HA 4.610 4.610 4.298 0.312 RESID 93 (F): C 175.872 175.872 176.336 -0.464 RESID 93 (F): CA 56.900 56.900 56.501 0.399 RESID 93 (F): CB 40.800 40.800 40.285 0.515 RESID 93 (F): H 7.956 7.956 7.679 0.277 RESID 94 (M): N 121.781 121.781 118.478 3.303 RESID 94 (M): HA 4.200 4.200 4.229 -0.029 RESID 94 (M): C 175.794 175.794 176.327 -0.533 RESID 94 (M): CA 57.900 57.900 55.262 2.638 RESID 94 (M): CB 32.300 32.300 32.010 0.290 RESID 94 (M): H 8.825 8.825 8.714 0.111 RESID 95 (A): N 120.648 120.648 122.434 -1.786 RESID 95 (A): HA 4.440 4.440 4.387 0.053 RESID 95 (A): C 175.600 175.600 176.561 -0.961 RESID 95 (A): CA 51.800 51.800 51.054 0.746 RESID 95 (A): CB 20.800 20.800 18.663 2.137 RESID 95 (A): H 8.037 8.037 7.611 0.426 RESID 96 (W): N 121.009 121.009 123.704 -2.695 RESID 96 (W): HA 4.210 4.210 4.385 -0.175 RESID 96 (W): C 174.409 174.409 176.096 -1.687 RESID 96 (W): CA 57.800 57.800 57.620 0.180 RESID 96 (W): CB 30.500 30.500 29.959 0.541 RESID 96 (W): H 8.481 8.481 8.400 0.081 RESID 97 (D): N 128.963 128.963 121.086 7.877 RESID 97 (D): HA 5.090 5.090 5.106 -0.016 RESID 97 (D): CA 49.560 49.560 50.967 -1.407 RESID 97 (D): CB 42.530 42.530 42.884 -0.354 RESID 97 (D): H 8.850 8.850 8.876 -0.026 RESID 98 (P): HA 4.510 4.510 4.401 0.109 RESID 98 (P): C 177.169 177.169 177.263 -0.094 RESID 98 (P): CA 64.200 64.200 64.015 0.185 RESID 98 (P): CB 32.570 32.570 31.981 0.589 RESID 99 (L): N 118.381 118.381 119.418 -1.037 RESID 99 (L): HA 4.530 4.530 4.453 0.077 RESID 99 (L): C 177.338 177.338 178.160 -0.822 RESID 99 (L): CA 54.550 54.550 54.975 -0.425 RESID 99 (L): CB 40.750 40.750 41.478 -0.728 RESID 99 (L): H 8.372 8.372 7.663 0.709 RESID 100 (C): N 119.396 119.396 119.064 0.332 RESID 100 (C): HA 3.610 3.610 4.306 -0.696 RESID 100 (C): C 174.820 174.820 175.867 -1.047 RESID 100 (C): CA 61.500 61.500 60.974 0.527 RESID 100 (C): CB 27.300 27.300 26.365 0.935 RESID 100 (C): H 7.052 7.052 7.848 -0.796 RESID 101 (W): N 115.737 115.737 121.297 -5.560 RESID 101 (W): HA 4.780 4.780 4.629 0.151 RESID 101 (W): C 176.485 176.485 176.103 0.382 RESID 101 (W): CA 58.900 58.900 57.354 1.546 RESID 101 (W): CB 28.100 28.100 28.123 -0.023 RESID 101 (W): H 7.625 7.625 7.833 -0.208 RESID 102 (S): N 115.896 115.896 115.739 0.157 RESID 102 (S): HA 4.520 4.520 4.213 0.307 RESID 102 (S): C 174.333 174.333 175.611 -1.278 RESID 102 (S): CA 59.200 59.200 61.030 -1.830 RESID 102 (S): CB 64.100 64.100 62.957 1.143 RESID 102 (S): H 7.916 7.916 7.833 0.083 RESID 103 (D): N 122.262 122.262 119.581 2.681 RESID 103 (D): HA 4.660 4.660 4.741 -0.081 RESID 103 (D): C 176.129 176.129 178.319 -2.190 RESID 103 (D): CA 54.700 54.700 55.671 -0.971 RESID 103 (D): CB 41.000 41.000 41.204 -0.204 RESID 103 (D): H 8.450 8.450 7.740 0.710 RESID 104 (R): N 120.795 120.795 119.076 1.719 RESID 104 (R): HA 4.330 4.330 3.814 0.516 RESID 104 (R): C 176.283 176.283 177.762 -1.479 RESID 104 (R): CA 56.200 56.200 58.235 -2.035 RESID 104 (R): CB 30.750 30.750 29.290 1.460 RESID 104 (R): H 8.117 8.117 8.249 -0.132 RESID 105 (K): N 122.131 122.131 116.392 5.739 RESID 105 (K): HA 4.345 4.345 4.230 0.115 RESID 105 (K): C 176.284 176.284 176.761 -0.477 RESID 105 (K): CA 56.300 56.300 57.017 -0.716 RESID 105 (K): CB 33.100 33.100 33.012 0.088 RESID 105 (K): H 8.294 8.294 7.631 0.663 RESID 106 (S): N 116.993 116.993 114.973 2.020 RESID 106 (S): HA 4.470 4.470 4.578 -0.108 RESID 106 (S): CA 58.300 58.300 57.525 0.775 RESID 106 (S): CB 64.200 64.200 64.955 -0.755 RESID 106 (S): H 8.235 8.235 7.637 0.598 N HA C CA CB H RESID 3 (L): 4.793 0.282 -1.558 -0.497 0.816 0.418 RESID 4 (F): 7.166 0.336 0.186 -1.129 0.630 0.925 RESID 5 (E): 0.978 -0.899 -1.212 -0.157 2.330 1.166 RESID 6 (C): 1.568 -0.059 -1.395 0.309 -0.252 0.656 RESID 7 (S): -4.174 0.532 2.649 -1.150 0.234 -0.298 RESID 8 (N): 4.220 0.527 2.617 -1.172 -0.915 1.255 RESID 9 (K): -0.055 0.061 0.620 0.681 -0.950 0.579 RESID 10 (T): 1.746 0.006 -0.459 0.717 0.099 0.627 RESID 11 (G): 0.495 ----- -0.791 -0.409 ----- 0.155 RESID 12 (R): -2.088 -0.046 -0.660 -0.831 -0.158 -0.292 RESID 13 (F): -1.270 0.080 0.036 1.555 -1.244 0.278 RESID 14 (L): 2.734 0.079 -0.328 1.311 1.527 0.799 RESID 15 (A): -0.178 1.146 0.660 -1.558 0.530 0.061 RESID 16 (T): 0.813 0.161 0.812 0.354 -0.098 1.185 RESID 17 (E): 5.967 -0.027 0.855 2.198 -2.267 0.766 RESID 18 (I): 3.219 0.348 1.583 1.224 -1.675 0.572 RESID 19 (V): 1.877 0.576 -0.712 -1.120 0.467 0.545 RESID 20 (D): -0.504 0.161 0.537 -0.371 -1.046 0.623 RESID 21 (F): -10.010 0.105 -0.326 0.886 -0.297 -1.080 RESID 22 (T): -0.303 0.034 -0.366 -0.159 2.207 1.428 RESID 23 (Q): 3.687 -0.432 -0.783 0.708 -0.833 1.064 RESID 24 (D): -6.207 -0.366 -0.923 -0.735 0.203 -0.046 RESID 25 (D): -0.397 -0.165 -1.131 0.971 0.942 -0.358 RESID 26 (L): -4.382 -0.890 -2.283 -1.491 -1.445 0.091 RESID 27 (D): 1.216 0.204 0.224 -0.307 1.870 0.297 RESID 28 (E): 4.934 0.196 -1.617 -1.104 -0.774 -0.074 RESID 29 (N): -2.419 -0.288 1.906 -0.072 0.979 1.107 RESID 30 (D): 5.028 0.753 -2.559 0.748 -0.088 0.095 RESID 31 (V): -7.610 1.072 -1.783 -2.124 3.315 -1.037 RESID 32 (Y): -5.390 0.229 -0.613 1.401 1.060 1.543 RESID 33 (L): 0.068 1.081 0.364 -2.066 0.166 0.392 RESID 34 (L): -0.766 0.447 0.079 -0.067 -0.299 1.612 RESID 35 (D): -1.355 0.122 0.940 -0.141 0.948 1.017 RESID 36 (T): 3.782 -0.038 0.938 1.061 -2.035 0.852 RESID 37 (W): -0.284 -0.471 -0.277 2.700 -0.471 0.711 RESID 38 (D): 0.223 -0.066 ----- -0.067 -0.231 0.378 RESID 39 (Q): -3.861 0.037 -0.790 -0.397 0.591 -0.527 RESID 40 (I): -2.281 0.481 -0.946 -1.837 1.104 0.143 RESID 41 (F): -3.114 0.636 -0.966 0.229 2.096 0.080 RESID 42 (F): 3.369 0.673 -1.940 -1.155 2.152 1.230 RESID 43 (W): 2.690 0.488 1.319 1.208 2.064 1.209 RESID 44 (I): 0.434 -0.444 -0.232 0.375 -1.283 0.455 RESID 45 (G): 5.490 ----- 1.693 2.045 ----- -0.618 RESID 46 (K): 5.483 -0.350 0.302 1.703 -0.917 0.847 RESID 47 (G): -1.238 ----- 1.334 -1.074 ----- 0.868 RESID 48 (A): 2.887 0.444 0.168 0.392 1.208 -0.387 RESID 49 (N): -3.463 0.541 -1.172 -2.012 1.617 0.565 RESID 50 (E): -3.270 -0.140 0.172 -0.199 0.031 -0.143 RESID 51 (S): 0.527 0.158 1.618 0.472 -0.386 0.043 RESID 52 (E): 0.351 -0.005 -0.791 -0.509 -0.596 0.258 RESID 53 (K): 0.943 0.063 0.334 1.712 0.415 0.141 RESID 54 (E): 0.448 -0.063 0.905 0.483 0.193 0.883 RESID 55 (A): -0.590 0.132 1.565 -0.170 -1.337 -0.379 RESID 56 (A): 3.992 -0.132 -0.532 0.834 1.292 0.316 RESID 57 (A): -0.085 0.094 0.892 1.039 -0.810 0.337 RESID 58 (E): 0.224 -0.042 0.085 -0.043 -0.438 -0.356 RESID 59 (T): 3.235 -0.173 -0.391 0.946 -0.006 -0.018 RESID 60 (A): -0.042 -0.031 -1.193 0.683 -0.264 0.891 RESID 61 (Q): -3.843 0.012 0.239 -0.448 0.314 -0.838 RESID 62 (E): 2.430 0.001 0.189 -0.063 0.022 0.369 RESID 63 (Y): 1.841 -0.033 0.969 -0.779 -1.015 1.059 RESID 64 (L): -0.574 -0.099 -0.920 -0.044 1.857 0.027 RESID 65 (R): 0.221 0.096 -0.016 0.103 0.932 0.274 RESID 66 (S): 0.680 0.130 -1.186 0.200 0.095 0.174 RESID 67 (H): 0.478 0.218 ----- 0.027 -0.375 -0.107 RESID 68 (P): ----- ----- -0.531 ----- 6.005 ----- RESID 69 (G): 17.355 ----- 0.018 0.997 ----- -0.090 RESID 70 (S): -1.404 -0.077 -1.568 -0.803 -0.828 -0.349 RESID 71 (R): -1.344 -0.216 -1.500 -0.546 1.214 0.137 RESID 72 (D): -0.071 0.001 0.116 -2.347 0.366 -0.160 RESID 73 (L): 9.069 -0.018 -0.384 0.200 -1.062 0.983 RESID 74 (D): 0.823 0.291 -0.810 -2.159 -0.266 0.573 RESID 75 (T): 2.510 -0.003 ----- 0.418 1.797 -0.177 RESID 76 (P): ----- -0.069 -0.751 1.035 0.734 ----- RESID 77 (I): 3.066 0.996 0.255 -0.748 -2.033 0.185 RESID 78 (I): 2.513 0.268 0.164 -1.056 2.301 0.595 RESID 79 (V): 2.455 0.720 0.148 0.472 -0.203 0.872 RESID 80 (V): 2.643 0.140 -1.544 -0.746 1.348 1.383 RESID 81 (K): -0.092 -0.514 -0.727 0.370 -0.405 0.103 RESID 82 (Q): -0.166 -0.118 0.632 -0.728 0.118 -2.153 RESID 83 (G): 5.075 ----- 1.530 1.070 ----- 1.554 RESID 84 (F): 0.753 0.281 2.692 -0.736 -2.172 1.150 RESID 85 (E): -0.092 -0.683 ----- 4.344 -2.997 1.675 RESID 87 (P): ----- 0.263 0.335 -0.410 -0.540 ----- RESID 88 (T): -5.305 0.031 -1.358 -1.787 0.131 -0.843 RESID 89 (F): -3.198 -0.046 -1.644 -0.876 2.217 -0.466 RESID 90 (T): -9.090 -0.071 0.834 -2.056 0.381 -0.278 RESID 91 (G): -2.459 ----- -0.137 0.555 ----- 0.462 RESID 92 (W): -1.060 0.171 -2.143 0.580 0.363 -0.140 RESID 93 (F): 3.196 0.312 -0.464 0.399 0.515 0.277 RESID 94 (M): 3.303 -0.029 -0.533 2.638 0.290 0.111 RESID 95 (A): -1.786 0.053 -0.961 0.746 2.137 0.426 RESID 96 (W): -2.695 -0.175 -1.687 0.180 0.541 0.081 RESID 97 (D): 7.877 -0.016 ----- -1.407 -0.354 -0.026 RESID 98 (P): ----- 0.109 -0.094 0.185 0.589 ----- RESID 99 (L): -1.037 0.077 -0.822 -0.425 -0.728 0.709 RESID 100 (C): 0.332 -0.696 -1.047 0.527 0.935 -0.796 RESID 101 (W): -5.560 0.151 0.382 1.546 -0.023 -0.208 RESID 102 (S): 0.157 0.307 -1.278 -1.830 1.143 0.083 RESID 103 (D): 2.681 -0.081 -2.190 -0.971 -0.204 0.710 RESID 104 (R): 1.719 0.516 -1.479 -2.035 1.460 -0.132 RESID 105 (K): 5.739 0.115 -0.477 -0.716 0.088 0.663 RESID 106 (S): 2.020 -0.108 ----- 0.775 -0.755 0.598 DATA CS_STAT_INFO N RMS: 3.829 ppm Count: 100 Average Difference: -0.556 +/- 3.807 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 109 Average Difference: -0.109 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 98 Average Difference: 0.236 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 103 Average Difference: 0.008 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 98 Average Difference: -0.218 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 100 Average Difference: -0.323 +/- 0.658 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.430 -1.227 RESID 2 (R): HA 5.050 5.050 4.935 0.115 RESID 2 (R): C 172.726 172.726 174.509 -1.783 RESID 2 (R): CA 55.200 55.200 54.615 0.584 RESID 2 (R): CB 29.900 29.900 33.047 -3.147 RESID 2 (R): H 8.108 8.108 7.851 0.257 RESID 3 (L): N 125.261 125.261 119.160 6.101 RESID 3 (L): HA 5.220 5.220 5.101 0.119 RESID 3 (L): C 174.166 174.166 175.358 -1.192 RESID 3 (L): CA 53.000 53.000 52.998 0.002 RESID 3 (L): CB 45.400 45.400 45.648 -0.248 RESID 3 (L): H 8.542 8.542 8.248 0.294 RESID 4 (F): N 123.490 123.490 116.485 7.005 RESID 4 (F): HA 5.100 5.100 4.819 0.281 RESID 4 (F): C 174.820 174.820 174.536 0.284 RESID 4 (F): CA 56.290 56.290 57.383 -1.093 RESID 4 (F): CB 41.350 41.350 41.272 0.078 RESID 4 (F): H 9.591 9.591 8.739 0.852 RESID 5 (E): N 125.718 125.718 125.318 0.400 RESID 5 (E): HA 4.020 4.020 5.050 -1.030 RESID 5 (E): C 174.892 174.892 175.956 -1.064 RESID 5 (E): CA 56.100 56.100 56.377 -0.277 RESID 5 (E): CB 32.850 32.850 30.604 2.246 RESID 5 (E): H 9.484 9.484 8.603 0.881 RESID 6 (C): N 127.915 127.915 125.974 1.941 RESID 6 (C): HA 5.020 5.020 5.192 -0.172 RESID 6 (C): C 172.378 172.378 173.771 -1.393 RESID 6 (C): CA 58.000 58.000 56.525 1.475 RESID 6 (C): CB 29.300 29.300 28.256 1.044 RESID 6 (C): H 8.937 8.937 8.389 0.548 RESID 7 (S): N 113.574 113.574 118.016 -4.442 RESID 7 (S): HA 5.420 5.420 4.835 0.585 RESID 7 (S): C 175.632 175.632 172.869 2.763 RESID 7 (S): CA 55.400 55.400 56.776 -1.376 RESID 7 (S): CB 65.900 65.900 66.401 -0.501 RESID 7 (S): H 7.873 7.873 8.211 -0.338 RESID 8 (N): N 126.153 126.153 121.695 4.458 RESID 8 (N): HA 5.640 5.640 5.133 0.507 RESID 8 (N): C 178.392 178.392 175.828 2.564 RESID 8 (N): CA 51.500 51.500 52.650 -1.150 RESID 8 (N): CB 38.100 38.100 39.019 -0.919 RESID 8 (N): H 10.299 10.299 9.099 1.200 RESID 9 (K): N 123.420 123.420 123.540 -0.120 RESID 9 (K): HA 4.230 4.230 4.169 0.061 RESID 9 (K): C 177.891 177.891 177.310 0.581 RESID 9 (K): CA 59.800 59.800 59.123 0.677 RESID 9 (K): CB 31.900 31.900 32.853 -0.953 RESID 9 (K): H 9.064 9.064 8.485 0.579 RESID 10 (T): N 110.292 110.292 108.485 1.807 RESID 10 (T): HA 4.480 4.480 4.470 0.010 RESID 10 (T): C 175.392 175.392 175.791 -0.399 RESID 10 (T): CA 63.100 63.100 62.368 0.732 RESID 10 (T): CB 70.100 70.100 70.011 0.089 RESID 10 (T): H 8.525 8.525 7.891 0.634 RESID 11 (G): N 110.668 110.668 110.193 0.475 RESID 11 (G): C 172.867 172.867 173.626 -0.759 RESID 11 (G): CA 44.700 44.700 45.121 -0.421 RESID 11 (G): H 8.266 8.266 8.107 0.159 RESID 12 (R): N 118.170 118.170 120.254 -2.084 RESID 12 (R): HA 4.660 4.660 4.701 -0.041 RESID 12 (R): C 173.924 173.924 174.577 -0.653 RESID 12 (R): CA 53.900 53.900 54.736 -0.836 RESID 12 (R): CB 32.800 32.800 32.952 -0.152 RESID 12 (R): H 7.538 7.538 7.821 -0.283 RESID 13 (F): N 121.956 121.956 123.357 -1.401 RESID 13 (F): HA 4.534 4.534 4.451 0.083 RESID 13 (F): C 174.005 174.005 173.979 0.026 RESID 13 (F): CA 59.500 59.500 57.976 1.524 RESID 13 (F): CB 39.000 39.000 40.215 -1.215 RESID 13 (F): H 8.926 8.926 8.650 0.276 RESID 14 (L): N 129.824 129.824 127.242 2.582 RESID 14 (L): HA 4.310 4.310 4.248 0.062 RESID 14 (L): C 173.801 173.801 174.169 -0.368 RESID 14 (L): CA 54.200 54.200 52.884 1.316 RESID 14 (L): CB 46.600 46.600 45.082 1.518 RESID 14 (L): H 8.114 8.114 7.320 0.794 RESID 15 (A): N 125.201 125.201 125.382 -0.181 RESID 15 (A): HA 5.530 5.530 4.401 1.129 RESID 15 (A): C 177.178 177.178 176.574 0.604 RESID 15 (A): CA 49.800 49.800 51.366 -1.566 RESID 15 (A): CB 20.800 20.800 20.232 0.568 RESID 15 (A): H 8.234 8.234 8.189 0.045 RESID 16 (T): N 119.393 119.393 118.901 0.492 RESID 16 (T): HA 4.654 4.654 4.544 0.110 RESID 16 (T): C 173.434 173.434 172.690 0.744 RESID 16 (T): CA 61.261 61.261 60.903 0.358 RESID 16 (T): CB 71.500 71.500 71.370 0.130 RESID 16 (T): H 9.149 9.149 8.111 1.038 RESID 17 (E): N 128.928 128.928 123.442 5.486 RESID 17 (E): HA 4.390 4.390 4.531 -0.141 RESID 17 (E): C 175.799 175.799 174.923 0.876 RESID 17 (E): CA 56.800 56.800 54.789 2.011 RESID 17 (E): CB 29.400 29.400 31.806 -2.406 RESID 17 (E): H 9.269 9.269 8.589 0.680 RESID 18 (I): N 129.185 129.185 126.015 3.170 RESID 18 (I): HA 4.390 4.390 4.057 0.333 RESID 18 (I): C 176.202 176.202 174.656 1.546 RESID 18 (I): CA 59.700 59.700 58.575 1.125 RESID 18 (I): CB 38.100 38.100 39.873 -1.773 RESID 18 (I): H 8.814 8.814 8.307 0.507 RESID 19 (V): N 127.068 127.068 125.773 1.295 RESID 19 (V): HA 4.280 4.280 3.721 0.559 RESID 19 (V): C 175.632 175.632 176.348 -0.716 RESID 19 (V): CA 62.600 62.600 63.802 -1.202 RESID 19 (V): CB 32.500 32.500 32.116 0.384 RESID 19 (V): H 8.600 8.600 7.925 0.675 RESID 20 (D): N 122.793 122.793 123.713 -0.920 RESID 20 (D): HA 4.290 4.290 4.170 0.120 RESID 20 (D): C 175.742 175.742 175.311 0.431 RESID 20 (D): CA 55.100 55.100 55.404 -0.304 RESID 20 (D): CB 39.000 39.000 39.902 -0.902 RESID 20 (D): H 9.037 9.037 8.271 0.766 RESID 21 (F): N 113.443 113.443 123.393 -9.950 RESID 21 (F): HA 4.810 4.810 4.680 0.130 RESID 21 (F): C 175.062 175.062 175.384 -0.322 RESID 21 (F): CA 56.200 56.200 55.233 0.967 RESID 21 (F): CB 41.900 41.900 42.244 -0.344 RESID 21 (F): H 6.542 6.542 7.572 -1.030 RESID 22 (T): N 112.200 112.200 112.127 0.073 RESID 22 (T): HA 4.900 4.900 4.874 0.026 RESID 22 (T): C 175.307 175.307 175.806 -0.499 RESID 22 (T): CA 60.400 60.400 60.581 -0.181 RESID 22 (T): CB 73.300 73.300 71.122 2.178 RESID 22 (T): H 9.640 9.640 8.191 1.449 RESID 23 (Q): N 122.406 122.406 118.769 3.637 RESID 23 (Q): HA 3.680 3.680 4.221 -0.541 RESID 23 (Q): C 176.527 176.527 177.475 -0.948 RESID 23 (Q): CA 59.000 59.000 58.383 0.618 RESID 23 (Q): CB 27.600 27.600 28.231 -0.631 RESID 23 (Q): H 9.766 9.766 8.742 1.024 RESID 24 (D): N 114.153 114.153 121.041 -6.888 RESID 24 (D): HA 4.100 4.100 4.442 -0.342 RESID 24 (D): C 176.528 176.528 177.298 -0.770 RESID 24 (D): CA 55.900 55.900 57.303 -1.403 RESID 24 (D): CB 40.760 40.760 40.736 0.024 RESID 24 (D): H 7.760 7.760 7.833 -0.073 RESID 25 (D): N 116.379 116.379 116.428 -0.049 RESID 25 (D): HA 4.540 4.540 4.736 -0.196 RESID 25 (D): C 175.059 175.059 176.123 -1.064 RESID 25 (D): CA 56.200 56.200 55.315 0.885 RESID 25 (D): CB 42.500 42.500 41.634 0.866 RESID 25 (D): H 7.655 7.655 8.461 -0.806 RESID 26 (L): N 118.095 118.095 122.617 -4.522 RESID 26 (L): HA 3.280 3.280 4.171 -0.891 RESID 26 (L): C 174.177 174.177 176.406 -2.229 RESID 26 (L): CA 53.900 53.900 55.455 -1.554 RESID 26 (L): CB 39.300 39.300 40.698 -1.398 RESID 26 (L): H 7.309 7.309 7.255 0.054 RESID 27 (D): N 127.757 127.757 126.737 1.020 RESID 27 (D): HA 4.800 4.800 4.610 0.190 RESID 27 (D): C 177.178 177.178 177.051 0.127 RESID 27 (D): CA 54.500 54.500 55.009 -0.509 RESID 27 (D): CB 43.500 43.500 41.648 1.852 RESID 27 (D): H 8.612 8.612 8.169 0.443 RESID 28 (E): N 124.674 124.674 119.544 5.130 RESID 28 (E): HA 4.390 4.390 4.197 0.193 RESID 28 (E): C 175.019 175.019 176.496 -1.477 RESID 28 (E): CA 57.700 57.700 58.599 -0.899 RESID 28 (E): CB 29.600 29.600 30.293 -0.693 RESID 28 (E): H 8.632 8.632 8.681 -0.049 RESID 29 (N): N 115.882 115.882 118.738 -2.856 RESID 29 (N): HA 4.630 4.630 4.983 -0.353 RESID 29 (N): C 175.382 175.382 173.676 1.706 RESID 29 (N): CA 52.800 52.800 52.635 0.166 RESID 29 (N): CB 40.000 40.000 39.624 0.376 RESID 29 (N): H 9.360 9.360 8.287 1.073 RESID 30 (D): N 127.013 127.013 122.036 4.977 RESID 30 (D): HA 5.550 5.550 4.844 0.706 RESID 30 (D): C 172.009 172.009 174.385 -2.376 RESID 30 (D): CA 54.200 54.200 52.799 1.401 RESID 30 (D): CB 44.800 44.800 44.720 0.080 RESID 30 (D): H 8.710 8.710 8.572 0.138 RESID 31 (V): N 112.784 112.784 120.664 -7.880 RESID 31 (V): HA 5.400 5.400 4.334 1.066 RESID 31 (V): C 173.273 173.273 175.193 -1.920 RESID 31 (V): CA 60.000 60.000 61.877 -1.877 RESID 31 (V): CB 34.800 34.800 31.354 3.446 RESID 31 (V): H 7.364 7.364 8.386 -1.022 RESID 32 (Y): N 120.917 120.917 126.623 -5.706 RESID 32 (Y): HA 5.670 5.670 5.325 0.345 RESID 32 (Y): C 174.735 174.735 175.723 -0.988 RESID 32 (Y): CA 56.800 56.800 55.861 0.939 RESID 32 (Y): CB 43.100 43.100 41.608 1.492 RESID 32 (Y): H 9.698 9.698 8.251 1.447 RESID 33 (L): N 119.790 119.790 120.099 -0.309 RESID 33 (L): HA 5.710 5.710 4.995 0.715 RESID 33 (L): C 175.551 175.551 175.159 0.392 RESID 33 (L): CA 52.480 52.480 54.295 -1.815 RESID 33 (L): CB 44.285 44.285 44.131 0.154 RESID 33 (L): H 9.111 9.111 8.761 0.350 RESID 34 (L): N 125.829 125.829 126.428 -0.599 RESID 34 (L): HA 5.410 5.410 4.962 0.448 RESID 34 (L): C 174.819 174.819 174.583 0.236 RESID 34 (L): CA 53.320 53.320 53.355 -0.035 RESID 34 (L): CB 44.580 44.580 45.312 -0.732 RESID 34 (L): H 9.847 9.847 8.002 1.845 RESID 35 (D): N 126.739 126.739 127.664 -0.925 RESID 35 (D): HA 5.140 5.140 4.922 0.218 RESID 35 (D): C 176.690 176.690 175.644 1.046 RESID 35 (D): CA 53.600 53.600 53.303 0.297 RESID 35 (D): CB 42.200 42.200 41.557 0.643 RESID 35 (D): H 9.740 9.740 8.637 1.103 RESID 36 (T): N 118.603 118.603 113.685 4.918 RESID 36 (T): HA 4.290 4.290 4.339 -0.049 RESID 36 (T): C 175.471 175.471 174.306 1.165 RESID 36 (T): CA 60.800 60.800 59.475 1.325 RESID 36 (T): CB 68.500 68.500 70.695 -2.195 RESID 36 (T): H 8.596 8.596 7.787 0.809 RESID 37 (W): N 122.021 122.021 122.561 -0.540 RESID 37 (W): HA 4.050 4.050 4.423 -0.373 RESID 37 (W): C 177.341 177.341 176.492 0.849 RESID 37 (W): CA 61.800 61.800 59.442 2.358 RESID 37 (W): CB 29.000 29.000 29.628 -0.628 RESID 37 (W): H 9.090 9.090 8.319 0.771 RESID 38 (D): N 117.786 117.786 117.834 -0.048 RESID 38 (D): HA 4.390 4.390 4.723 -0.333 RESID 38 (D): CA 56.000 56.000 56.411 -0.411 RESID 38 (D): CB 41.300 41.300 42.105 -0.805 RESID 38 (D): H 8.676 8.676 7.755 0.921 RESID 39 (Q): N 110.693 110.693 114.784 -4.091 RESID 39 (Q): HA 4.490 4.490 4.442 0.048 RESID 39 (Q): C 173.398 173.398 174.239 -0.841 RESID 39 (Q): CA 54.800 54.800 55.440 -0.640 RESID 39 (Q): CB 32.200 32.200 31.749 0.451 RESID 39 (Q): H 7.325 7.325 7.958 -0.633 RESID 40 (I): N 120.287 120.287 122.967 -2.680 RESID 40 (I): HA 4.980 4.980 4.432 0.548 RESID 40 (I): C 175.143 175.143 175.499 -0.356 RESID 40 (I): CA 60.100 60.100 61.214 -1.114 RESID 40 (I): CB 39.700 39.700 37.897 1.803 RESID 40 (I): H 8.663 8.663 8.543 0.120 RESID 41 (F): N 124.653 124.653 127.864 -3.211 RESID 41 (F): HA 5.490 5.490 4.676 0.814 RESID 41 (F): C 174.167 174.167 174.972 -0.805 RESID 41 (F): CA 57.400 57.400 57.251 0.150 RESID 41 (F): CB 42.200 42.200 39.820 2.380 RESID 41 (F): H 9.555 9.555 8.775 0.780 RESID 42 (F): N 128.681 128.681 125.410 3.271 RESID 42 (F): HA 5.580 5.580 4.867 0.713 RESID 42 (F): C 172.940 172.940 174.993 -2.053 RESID 42 (F): CA 54.700 54.700 56.417 -1.717 RESID 42 (F): CB 41.000 41.000 39.197 1.804 RESID 42 (F): H 9.647 9.647 8.457 1.190 RESID 43 (W): N 128.634 128.634 125.797 2.837 RESID 43 (W): HA 5.280 5.280 4.799 0.481 RESID 43 (W): C 175.877 175.877 174.625 1.252 RESID 43 (W): CA 58.000 58.000 57.050 0.950 RESID 43 (W): CB 32.200 32.200 30.209 1.992 RESID 43 (W): H 9.997 9.997 9.016 0.981 RESID 44 (I): N 126.166 126.166 125.113 1.053 RESID 44 (I): HA 4.150 4.150 4.642 -0.492 RESID 44 (I): C 175.190 175.190 175.552 -0.362 RESID 44 (I): CA 60.500 60.500 59.989 0.511 RESID 44 (I): CB 39.300 39.300 41.052 -1.752 RESID 44 (I): H 8.359 8.359 7.860 0.499 RESID 45 (G): N 119.260 119.260 112.744 6.516 RESID 45 (G): C 176.163 176.163 174.435 1.728 RESID 45 (G): CA 46.600 46.600 44.337 2.263 RESID 45 (G): H 7.603 7.603 8.145 -0.542 RESID 46 (K): N 124.868 124.868 119.255 5.613 RESID 46 (K): HA 4.070 4.070 4.399 -0.329 RESID 46 (K): C 177.700 177.700 177.423 0.277 RESID 46 (K): CA 59.200 59.200 57.482 1.718 RESID 46 (K): CB 32.400 32.400 33.208 -0.808 RESID 46 (K): H 9.104 9.104 8.220 0.884 RESID 47 (G): N 106.230 106.230 107.493 -1.263 RESID 47 (G): C 175.326 175.326 174.033 1.293 RESID 47 (G): CA 44.200 44.200 45.279 -1.079 RESID 47 (G): H 8.954 8.954 8.117 0.837 RESID 48 (A): N 125.925 125.925 122.951 2.974 RESID 48 (A): HA 4.620 4.620 4.181 0.439 RESID 48 (A): C 177.829 177.829 177.607 0.222 RESID 48 (A): CA 52.700 52.700 52.303 0.397 RESID 48 (A): CB 19.900 19.900 18.844 1.056 RESID 48 (A): H 7.484 7.484 7.845 -0.361 RESID 49 (N): N 119.683 119.683 123.189 -3.506 RESID 49 (N): HA 5.100 5.100 4.601 0.499 RESID 49 (N): C 175.874 175.874 176.940 -1.066 RESID 49 (N): CA 51.600 51.600 53.691 -2.091 RESID 49 (N): CB 41.000 41.000 39.538 1.462 RESID 49 (N): H 8.921 8.921 8.364 0.557 RESID 50 (E): N 118.057 118.057 121.341 -3.284 RESID 50 (E): HA 4.000 4.000 4.085 -0.085 RESID 50 (E): C 178.722 178.722 178.452 0.270 RESID 50 (E): CA 59.600 59.600 59.379 0.221 RESID 50 (E): CB 29.600 29.600 29.693 -0.093 RESID 50 (E): H 8.828 8.828 8.989 -0.161 RESID 51 (S): N 115.397 115.397 114.936 0.461 RESID 51 (S): HA 4.350 4.350 4.147 0.203 RESID 51 (S): C 177.932 177.932 176.308 1.624 RESID 51 (S): CA 61.800 61.800 61.320 0.480 RESID 51 (S): CB 62.700 62.700 63.040 -0.340 RESID 51 (S): H 8.401 8.401 8.312 0.089 RESID 52 (E): N 122.271 122.271 121.834 0.437 RESID 52 (E): HA 4.100 4.100 4.117 -0.017 RESID 52 (E): C 177.665 177.665 178.457 -0.792 RESID 52 (E): CA 59.200 59.200 59.706 -0.506 RESID 52 (E): CB 28.400 28.400 28.989 -0.589 RESID 52 (E): H 8.566 8.566 8.312 0.254 RESID 53 (K): N 119.319 119.319 118.385 0.934 RESID 53 (K): HA 4.040 4.040 3.922 0.118 RESID 53 (K): C 178.727 178.727 178.472 0.255 RESID 53 (K): CA 60.900 60.900 59.179 1.721 RESID 53 (K): CB 32.600 32.600 32.121 0.479 RESID 53 (K): H 7.704 7.704 7.553 0.151 RESID 54 (E): N 119.268 119.268 119.020 0.248 RESID 54 (E): HA 4.060 4.060 3.993 0.067 RESID 54 (E): C 179.211 179.211 178.283 0.928 RESID 54 (E): CA 59.500 59.500 59.011 0.489 RESID 54 (E): CB 29.900 29.900 29.588 0.312 RESID 54 (E): H 8.173 8.173 7.270 0.903 RESID 55 (A): N 121.311 121.311 121.923 -0.612 RESID 55 (A): HA 3.950 3.950 3.787 0.163 RESID 55 (A): C 180.920 180.920 179.348 1.572 RESID 55 (A): CA 54.500 54.500 54.697 -0.197 RESID 55 (A): CB 15.800 15.800 17.169 -1.369 RESID 55 (A): H 7.954 7.954 8.325 -0.371 RESID 56 (A): N 123.395 123.395 119.479 3.916 RESID 56 (A): HA 4.020 4.020 4.169 -0.149 RESID 56 (A): C 178.383 178.383 178.913 -0.530 RESID 56 (A): CA 55.400 55.400 54.597 0.803 RESID 56 (A): CB 19.600 19.600 18.366 1.234 RESID 56 (A): H 8.393 8.393 8.122 0.271 RESID 57 (A): N 120.754 120.754 120.804 -0.050 RESID 57 (A): HA 3.920 3.920 3.293 0.627 RESID 57 (A): C 180.433 180.433 179.406 1.027 RESID 57 (A): CA 55.700 55.700 54.274 1.426 RESID 57 (A): CB 17.700 17.700 18.015 -0.314 RESID 57 (A): H 7.690 7.690 7.211 0.479 RESID 58 (E): N 118.337 118.337 118.523 -0.186 RESID 58 (E): HA 4.100 4.100 4.077 0.023 RESID 58 (E): C 179.210 179.210 179.070 0.140 RESID 58 (E): CA 59.200 59.200 59.252 -0.052 RESID 58 (E): CB 29.300 29.300 29.860 -0.560 RESID 58 (E): H 7.423 7.423 7.858 -0.435 RESID 59 (T): N 118.744 118.744 116.161 2.583 RESID 59 (T): HA 3.860 3.860 3.986 -0.126 RESID 59 (T): C 175.722 175.722 176.046 -0.324 RESID 59 (T): CA 67.420 67.420 66.210 1.210 RESID 59 (T): CB 68.590 68.590 68.758 -0.168 RESID 59 (T): H 8.354 8.354 8.421 -0.067 RESID 60 (A): N 122.991 122.991 122.944 0.047 RESID 60 (A): HA 3.730 3.730 3.878 -0.148 RESID 60 (A): C 178.155 178.155 179.400 -1.245 RESID 60 (A): CA 55.700 55.700 55.025 0.675 RESID 60 (A): CB 17.800 17.800 18.338 -0.538 RESID 60 (A): H 8.294 8.294 7.512 0.782 RESID 61 (Q): N 113.649 113.649 116.819 -3.170 RESID 61 (Q): HA 3.990 3.990 3.949 0.042 RESID 61 (Q): C 178.640 178.640 178.166 0.474 RESID 61 (Q): CA 58.920 58.920 59.829 -0.909 RESID 61 (Q): CB 28.460 28.460 28.087 0.373 RESID 61 (Q): H 7.215 7.215 8.107 -0.892 RESID 62 (E): N 120.684 120.684 118.514 2.170 RESID 62 (E): HA 4.040 4.040 4.031 0.009 RESID 62 (E): C 179.047 179.047 178.944 0.103 RESID 62 (E): CA 59.200 59.200 59.310 -0.110 RESID 62 (E): CB 29.300 29.300 29.157 0.142 RESID 62 (E): H 8.126 8.126 7.824 0.302 RESID 63 (Y): N 122.118 122.118 120.468 1.650 RESID 63 (Y): HA 4.230 4.230 4.197 0.033 RESID 63 (Y): C 178.643 178.643 178.241 0.402 RESID 63 (Y): CA 60.100 60.100 60.912 -0.812 RESID 63 (Y): CB 37.800 37.800 38.608 -0.808 RESID 63 (Y): H 8.796 8.796 7.757 1.039 RESID 64 (L): N 119.163 119.163 119.600 -0.437 RESID 64 (L): HA 3.680 3.680 3.968 -0.288 RESID 64 (L): C 178.475 178.475 179.319 -0.844 RESID 64 (L): CA 58.000 58.000 58.101 -0.101 RESID 64 (L): CB 42.500 42.500 40.568 1.933 RESID 64 (L): H 7.799 7.799 7.807 -0.008 RESID 65 (R): N 116.868 116.868 115.421 1.447 RESID 65 (R): HA 4.070 4.070 4.051 0.019 RESID 65 (R): C 177.464 177.464 177.166 0.298 RESID 65 (R): CA 58.600 58.600 58.118 0.482 RESID 65 (R): CB 30.800 30.800 30.001 0.799 RESID 65 (R): H 7.842 7.842 7.606 0.236 RESID 66 (S): N 112.527 112.527 112.801 -0.274 RESID 66 (S): HA 4.360 4.360 4.147 0.213 RESID 66 (S): C 174.087 174.087 174.730 -0.643 RESID 66 (S): CA 59.440 59.440 59.304 0.136 RESID 66 (S): CB 64.120 64.120 63.388 0.733 RESID 66 (S): H 7.907 7.907 7.608 0.299 RESID 67 (H): N 123.090 123.090 122.553 0.537 RESID 67 (H): HA 4.660 4.660 4.824 -0.164 RESID 67 (H): CA 55.400 55.400 53.196 2.204 RESID 67 (H): CB 29.600 29.600 29.727 -0.128 RESID 67 (H): H 7.515 7.515 7.287 0.228 RESID 68 (P): C 176.365 176.365 176.957 -0.592 RESID 68 (P): CB 38.360 38.360 32.535 5.824 RESID 69 (G): N 124.202 124.202 105.325 18.877 RESID 69 (G): C 174.331 174.331 173.197 1.134 RESID 69 (G): CA 45.700 45.700 44.573 1.127 RESID 69 (G): H 8.166 8.166 8.237 -0.071 RESID 70 (S): N 115.467 115.467 116.243 -0.776 RESID 70 (S): HA 4.450 4.450 4.558 -0.108 RESID 70 (S): C 174.329 174.329 175.627 -1.298 RESID 70 (S): CA 58.640 58.640 58.760 -0.120 RESID 70 (S): CB 63.040 63.040 64.382 -1.342 RESID 70 (S): H 8.280 8.280 8.850 -0.570 RESID 71 (R): N 120.585 120.585 120.807 -0.222 RESID 71 (R): HA 4.230 4.230 4.584 -0.354 RESID 71 (R): C 175.793 175.793 175.599 0.194 RESID 71 (R): CA 55.100 55.100 55.498 -0.398 RESID 71 (R): CB 31.400 31.400 30.438 0.962 RESID 71 (R): H 8.341 8.341 8.357 -0.016 RESID 72 (D): N 120.258 120.258 118.913 1.345 RESID 72 (D): HA 4.440 4.440 4.346 0.094 RESID 72 (D): C 178.038 178.038 176.905 1.133 RESID 72 (D): CA 54.530 54.530 57.170 -2.640 RESID 72 (D): CB 40.770 40.770 40.316 0.454 RESID 72 (D): H 8.471 8.471 8.409 0.062 RESID 73 (L): N 127.518 127.518 115.801 11.717 RESID 73 (L): HA 4.090 4.090 4.286 -0.196 RESID 73 (L): C 177.417 177.417 177.283 0.134 RESID 73 (L): CA 57.000 57.000 55.904 1.096 RESID 73 (L): CB 41.000 41.000 42.632 -1.632 RESID 73 (L): H 8.826 8.826 7.746 1.080 RESID 74 (D): N 117.787 117.787 117.500 0.287 RESID 74 (D): HA 4.740 4.740 4.506 0.234 RESID 74 (D): C 175.765 175.765 176.737 -0.972 RESID 74 (D): CA 53.900 53.900 55.981 -2.081 RESID 74 (D): CB 40.470 40.470 40.963 -0.493 RESID 74 (D): H 8.480 8.480 8.061 0.419 RESID 75 (T): N 119.682 119.682 117.544 2.138 RESID 75 (T): HA 4.210 4.210 4.590 -0.380 RESID 75 (T): CA 62.440 62.440 61.227 1.213 RESID 75 (T): CB 70.940 70.940 69.066 1.874 RESID 75 (T): H 7.303 7.303 7.699 -0.396 RESID 76 (P): HA 4.240 4.240 4.439 -0.199 RESID 76 (P): C 174.823 174.823 175.908 -1.085 RESID 76 (P): CA 63.600 63.600 62.503 1.097 RESID 76 (P): CB 33.100 33.100 32.366 0.734 RESID 77 (I): N 121.906 121.906 121.077 0.829 RESID 77 (I): HA 4.990 4.990 4.121 0.869 RESID 77 (I): C 176.571 176.571 176.226 0.345 RESID 77 (I): CA 59.500 59.500 60.587 -1.087 RESID 77 (I): CB 38.100 38.100 39.630 -1.530 RESID 77 (I): H 8.052 8.052 8.190 -0.138 RESID 78 (I): N 130.054 130.054 127.423 2.631 RESID 78 (I): HA 4.300 4.300 4.043 0.257 RESID 78 (I): C 175.471 175.471 175.652 -0.181 RESID 78 (I): CA 59.800 59.800 60.590 -0.790 RESID 78 (I): CB 39.300 39.300 36.261 3.039 RESID 78 (I): H 8.977 8.977 8.203 0.774 RESID 79 (V): N 130.072 130.072 127.981 2.091 RESID 79 (V): HA 4.690 4.690 3.927 0.763 RESID 79 (V): C 176.024 176.024 175.891 0.133 RESID 79 (V): CA 63.900 63.900 63.501 0.399 RESID 79 (V): CB 31.700 31.700 32.251 -0.551 RESID 79 (V): H 8.872 8.872 7.889 0.983 RESID 80 (V): N 129.055 129.055 126.967 2.088 RESID 80 (V): HA 4.420 4.420 4.308 0.112 RESID 80 (V): C 173.028 173.028 174.677 -1.649 RESID 80 (V): CA 60.000 60.000 60.709 -0.709 RESID 80 (V): CB 35.400 35.400 33.887 1.513 RESID 80 (V): H 9.608 9.608 8.224 1.384 RESID 81 (K): N 123.854 123.854 122.559 1.295 RESID 81 (K): HA 4.170 4.170 4.641 -0.471 RESID 81 (K): C 175.225 175.225 175.714 -0.489 RESID 81 (K): CA 55.100 55.100 54.639 0.461 RESID 81 (K): CB 34.200 34.200 35.390 -1.190 RESID 81 (K): H 8.441 8.441 8.289 0.152 RESID 82 (Q): N 121.237 121.237 121.006 0.231 RESID 82 (Q): HA 3.960 3.960 4.126 -0.166 RESID 82 (Q): C 177.016 177.016 176.541 0.475 RESID 82 (Q): CA 56.500 56.500 56.757 -0.257 RESID 82 (Q): CB 28.100 28.100 27.776 0.324 RESID 82 (Q): H 6.493 6.493 8.673 -2.180 RESID 83 (G): N 118.629 118.629 114.091 4.538 RESID 83 (G): C 174.491 174.491 172.870 1.621 RESID 83 (G): CA 45.400 45.400 44.374 1.026 RESID 83 (G): H 10.072 10.072 8.385 1.687 RESID 84 (F): N 120.834 120.834 119.773 1.061 RESID 84 (F): HA 4.910 4.910 4.624 0.286 RESID 84 (F): C 177.056 177.056 174.308 2.748 RESID 84 (F): CA 56.500 56.500 57.350 -0.850 RESID 84 (F): CB 38.700 38.700 40.969 -2.269 RESID 84 (F): H 8.431 8.431 7.293 1.138 RESID 85 (E): N 125.174 125.174 126.022 -0.848 RESID 85 (E): HA 4.110 4.110 4.676 -0.566 RESID 85 (E): CA 56.880 56.880 52.591 4.289 RESID 85 (E): CB 28.170 28.170 31.390 -3.220 RESID 85 (E): H 10.207 10.207 8.539 1.668 RESID 87 (P): HA 4.750 4.750 4.541 0.209 RESID 87 (P): C 178.401 178.401 178.150 0.251 RESID 87 (P): CA 64.500 64.500 64.933 -0.433 RESID 87 (P): CB 31.400 31.400 31.980 -0.580 RESID 88 (T): N 107.088 107.088 112.105 -5.017 RESID 88 (T): HA 4.080 4.080 4.054 0.026 RESID 88 (T): C 174.325 174.325 175.622 -1.297 RESID 88 (T): CA 63.200 63.200 65.351 -2.151 RESID 88 (T): CB 68.300 68.300 68.447 -0.147 RESID 88 (T): H 7.316 7.316 8.269 -0.953 RESID 89 (F): N 119.031 119.031 122.107 -3.076 RESID 89 (F): HA 3.920 3.920 3.957 -0.037 RESID 89 (F): C 175.661 175.661 177.298 -1.637 RESID 89 (F): CA 60.000 60.000 60.888 -0.888 RESID 89 (F): CB 41.060 41.060 38.698 2.362 RESID 89 (F): H 7.437 7.437 7.820 -0.383 RESID 90 (T): N 107.216 107.216 115.730 -8.514 RESID 90 (T): HA 3.210 3.210 3.214 -0.004 RESID 90 (T): C 177.340 177.340 176.715 0.625 RESID 90 (T): CA 65.000 65.000 67.242 -2.242 RESID 90 (T): CB 68.200 68.200 67.797 0.403 RESID 90 (T): H 7.675 7.675 7.897 -0.222 RESID 91 (G): N 106.674 106.674 109.103 -2.429 RESID 91 (G): C 174.591 174.591 174.597 -0.006 RESID 91 (G): CA 46.300 46.300 45.807 0.493 RESID 91 (G): H 7.865 7.865 7.399 0.466 RESID 92 (W): N 117.951 117.951 118.858 -0.907 RESID 92 (W): HA 4.490 4.490 4.289 0.201 RESID 92 (W): C 174.042 174.042 176.458 -2.416 RESID 92 (W): CA 57.470 57.470 56.939 0.531 RESID 92 (W): CB 29.630 29.630 29.370 0.260 RESID 92 (W): H 7.018 7.018 7.198 -0.180 RESID 93 (F): N 118.863 118.863 116.025 2.838 RESID 93 (F): HA 4.610 4.610 4.239 0.371 RESID 93 (F): C 175.872 175.872 177.055 -1.183 RESID 93 (F): CA 56.900 56.900 57.049 -0.149 RESID 93 (F): CB 40.800 40.800 39.838 0.962 RESID 93 (F): H 7.956 7.956 7.650 0.306 RESID 94 (M): N 121.781 121.781 119.211 2.570 RESID 94 (M): HA 4.200 4.200 4.180 0.020 RESID 94 (M): C 175.794 175.794 176.000 -0.206 RESID 94 (M): CA 57.900 57.900 56.748 1.152 RESID 94 (M): CB 32.300 32.300 32.495 -0.195 RESID 94 (M): H 8.825 8.825 8.562 0.263 RESID 95 (A): N 120.648 120.648 122.302 -1.654 RESID 95 (A): HA 4.440 4.440 4.416 0.024 RESID 95 (A): C 175.600 175.600 176.578 -0.978 RESID 95 (A): CA 51.800 51.800 50.965 0.834 RESID 95 (A): CB 20.800 20.800 18.938 1.862 RESID 95 (A): H 8.037 8.037 7.568 0.469 RESID 96 (W): N 121.009 121.009 123.620 -2.611 RESID 96 (W): HA 4.210 4.210 4.351 -0.141 RESID 96 (W): C 174.409 174.409 176.046 -1.637 RESID 96 (W): CA 57.800 57.800 57.747 0.053 RESID 96 (W): CB 30.500 30.500 29.911 0.589 RESID 96 (W): H 8.481 8.481 8.383 0.098 RESID 97 (D): N 128.963 128.963 121.094 7.869 RESID 97 (D): HA 5.090 5.090 5.090 0.000 RESID 97 (D): CA 49.560 49.560 50.907 -1.347 RESID 97 (D): CB 42.530 42.530 42.817 -0.287 RESID 97 (D): H 8.850 8.850 8.847 0.003 RESID 98 (P): HA 4.510 4.510 4.384 0.126 RESID 98 (P): C 177.169 177.169 177.277 -0.108 RESID 98 (P): CA 64.200 64.200 64.045 0.155 RESID 98 (P): CB 32.570 32.570 31.966 0.604 RESID 99 (L): N 118.381 118.381 119.186 -0.805 RESID 99 (L): HA 4.530 4.530 4.452 0.078 RESID 99 (L): C 177.338 177.338 178.150 -0.812 RESID 99 (L): CA 54.550 54.550 55.001 -0.451 RESID 99 (L): CB 40.750 40.750 41.394 -0.644 RESID 99 (L): H 8.372 8.372 7.601 0.771 RESID 100 (C): N 119.396 119.396 119.000 0.396 RESID 100 (C): HA 3.610 3.610 4.317 -0.707 RESID 100 (C): C 174.820 174.820 175.855 -1.035 RESID 100 (C): CA 61.500 61.500 60.836 0.664 RESID 100 (C): CB 27.300 27.300 26.369 0.931 RESID 100 (C): H 7.052 7.052 7.852 -0.800 RESID 101 (W): N 115.737 115.737 121.114 -5.377 RESID 101 (W): HA 4.780 4.780 4.636 0.144 RESID 101 (W): C 176.485 176.485 176.000 0.485 RESID 101 (W): CA 58.900 58.900 57.233 1.667 RESID 101 (W): CB 28.100 28.100 28.144 -0.044 RESID 101 (W): H 7.625 7.625 7.768 -0.143 RESID 102 (S): N 115.896 115.896 115.444 0.452 RESID 102 (S): HA 4.520 4.520 4.247 0.273 RESID 102 (S): C 174.333 174.333 175.716 -1.383 RESID 102 (S): CA 59.200 59.200 60.837 -1.637 RESID 102 (S): CB 64.100 64.100 63.001 1.099 RESID 102 (S): H 7.916 7.916 7.770 0.146 RESID 103 (D): N 122.262 122.262 120.685 1.577 RESID 103 (D): HA 4.660 4.660 4.765 -0.105 RESID 103 (D): C 176.129 176.129 178.361 -2.232 RESID 103 (D): CA 54.700 54.700 55.912 -1.212 RESID 103 (D): CB 41.000 41.000 41.225 -0.225 RESID 103 (D): H 8.450 8.450 8.033 0.417 RESID 104 (R): N 120.795 120.795 119.063 1.732 RESID 104 (R): HA 4.330 4.330 3.860 0.470 RESID 104 (R): C 176.283 176.283 177.554 -1.271 RESID 104 (R): CA 56.200 56.200 58.246 -2.046 RESID 104 (R): CB 30.750 30.750 29.465 1.285 RESID 104 (R): H 8.117 8.117 7.359 0.758 RESID 105 (K): N 122.131 122.131 117.146 4.985 RESID 105 (K): HA 4.345 4.345 4.365 -0.020 RESID 105 (K): C 176.284 176.284 176.808 -0.524 RESID 105 (K): CA 56.300 56.300 56.344 -0.044 RESID 105 (K): CB 33.100 33.100 33.124 -0.024 RESID 105 (K): H 8.294 8.294 7.814 0.480 RESID 106 (S): N 116.993 116.993 115.018 1.975 RESID 106 (S): HA 4.470 4.470 4.357 0.113 RESID 106 (S): CA 58.300 58.300 58.961 -0.661 RESID 106 (S): CB 64.200 64.200 63.890 0.310 RESID 106 (S): H 8.235 8.235 7.680 0.555 N HA C CA CB H RESID 3 (L): 6.101 0.119 -1.192 0.002 -0.248 0.294 RESID 4 (F): 7.005 0.281 0.284 -1.093 0.078 0.852 RESID 5 (E): 0.400 -1.030 -1.064 -0.277 2.246 0.881 RESID 6 (C): 1.941 -0.172 -1.393 1.475 1.044 0.548 RESID 7 (S): -4.442 0.585 2.763 -1.376 -0.501 -0.338 RESID 8 (N): 4.458 0.507 2.564 -1.150 -0.919 1.200 RESID 9 (K): -0.120 0.061 0.581 0.677 -0.953 0.579 RESID 10 (T): 1.807 0.010 -0.399 0.732 0.089 0.634 RESID 11 (G): 0.475 ----- -0.759 -0.421 ----- 0.159 RESID 12 (R): -2.084 -0.041 -0.653 -0.836 -0.152 -0.283 RESID 13 (F): -1.401 0.083 0.026 1.524 -1.215 0.276 RESID 14 (L): 2.582 0.062 -0.368 1.316 1.518 0.794 RESID 15 (A): -0.181 1.129 0.604 -1.566 0.568 0.045 RESID 16 (T): 0.492 0.110 0.744 0.358 0.130 1.038 RESID 17 (E): 5.486 -0.141 0.876 2.011 -2.406 0.680 RESID 18 (I): 3.170 0.333 1.546 1.125 -1.773 0.507 RESID 19 (V): 1.295 0.559 -0.716 -1.202 0.384 0.675 RESID 20 (D): -0.920 0.120 0.431 -0.304 -0.902 0.766 RESID 21 (F): -9.950 0.130 -0.322 0.967 -0.344 -1.030 RESID 22 (T): 0.073 0.026 -0.499 -0.181 2.178 1.449 RESID 23 (Q): 3.637 -0.541 -0.948 0.618 -0.631 1.024 RESID 24 (D): -6.888 -0.342 -0.770 -1.403 0.024 -0.073 RESID 25 (D): -0.049 -0.196 -1.064 0.885 0.866 -0.806 RESID 26 (L): -4.522 -0.891 -2.229 -1.554 -1.398 0.054 RESID 27 (D): 1.020 0.190 0.127 -0.509 1.852 0.443 RESID 28 (E): 5.130 0.193 -1.477 -0.899 -0.693 -0.049 RESID 29 (N): -2.856 -0.353 1.706 0.166 0.376 1.073 RESID 30 (D): 4.977 0.706 -2.376 1.401 0.080 0.138 RESID 31 (V): -7.880 1.066 -1.920 -1.877 3.446 -1.022 RESID 32 (Y): -5.706 0.345 -0.988 0.939 1.492 1.447 RESID 33 (L): -0.309 0.715 0.392 -1.815 0.154 0.350 RESID 34 (L): -0.599 0.448 0.236 -0.035 -0.732 1.845 RESID 35 (D): -0.925 0.218 1.046 0.297 0.643 1.103 RESID 36 (T): 4.918 -0.049 1.165 1.325 -2.195 0.809 RESID 37 (W): -0.540 -0.373 0.849 2.358 -0.628 0.771 RESID 38 (D): -0.048 -0.333 ----- -0.411 -0.805 0.921 RESID 39 (Q): -4.091 0.048 -0.841 -0.640 0.451 -0.633 RESID 40 (I): -2.680 0.548 -0.356 -1.114 1.803 0.120 RESID 41 (F): -3.211 0.814 -0.805 0.150 2.380 0.780 RESID 42 (F): 3.271 0.713 -2.053 -1.717 1.804 1.190 RESID 43 (W): 2.837 0.481 1.252 0.950 1.992 0.981 RESID 44 (I): 1.053 -0.492 -0.362 0.511 -1.752 0.499 RESID 45 (G): 6.516 ----- 1.728 2.263 ----- -0.542 RESID 46 (K): 5.613 -0.329 0.277 1.718 -0.808 0.884 RESID 47 (G): -1.263 ----- 1.293 -1.079 ----- 0.837 RESID 48 (A): 2.974 0.439 0.222 0.397 1.056 -0.361 RESID 49 (N): -3.506 0.499 -1.066 -2.091 1.462 0.557 RESID 50 (E): -3.284 -0.085 0.270 0.221 -0.093 -0.161 RESID 51 (S): 0.461 0.203 1.624 0.480 -0.340 0.089 RESID 52 (E): 0.437 -0.017 -0.792 -0.506 -0.589 0.254 RESID 53 (K): 0.934 0.118 0.255 1.721 0.479 0.151 RESID 54 (E): 0.248 0.067 0.928 0.489 0.312 0.903 RESID 55 (A): -0.612 0.163 1.572 -0.197 -1.369 -0.371 RESID 56 (A): 3.916 -0.149 -0.530 0.803 1.234 0.271 RESID 57 (A): -0.050 0.627 1.027 1.426 -0.314 0.479 RESID 58 (E): -0.186 0.023 0.140 -0.052 -0.560 -0.435 RESID 59 (T): 2.583 -0.126 -0.324 1.210 -0.168 -0.067 RESID 60 (A): 0.047 -0.148 -1.245 0.675 -0.538 0.782 RESID 61 (Q): -3.170 0.042 0.474 -0.909 0.373 -0.892 RESID 62 (E): 2.170 0.009 0.103 -0.110 0.142 0.302 RESID 63 (Y): 1.650 0.033 0.402 -0.812 -0.808 1.039 RESID 64 (L): -0.437 -0.288 -0.844 -0.101 1.933 -0.008 RESID 65 (R): 1.447 0.019 0.298 0.482 0.799 0.236 RESID 66 (S): -0.274 0.213 -0.643 0.136 0.733 0.299 RESID 67 (H): 0.537 -0.164 ----- 2.204 -0.128 0.228 RESID 68 (P): ----- ----- -0.592 ----- 5.824 ----- RESID 69 (G): 18.877 ----- 1.134 1.127 ----- -0.071 RESID 70 (S): -0.776 -0.108 -1.298 -0.120 -1.342 -0.570 RESID 71 (R): -0.222 -0.354 0.194 -0.398 0.962 -0.016 RESID 72 (D): 1.345 0.094 1.133 -2.640 0.454 0.062 RESID 73 (L): 11.717 -0.196 0.134 1.096 -1.632 1.080 RESID 74 (D): 0.287 0.234 -0.972 -2.081 -0.493 0.419 RESID 75 (T): 2.138 -0.380 ----- 1.213 1.874 -0.396 RESID 76 (P): ----- -0.199 -1.085 1.097 0.734 ----- RESID 77 (I): 0.829 0.869 0.345 -1.087 -1.530 -0.138 RESID 78 (I): 2.631 0.257 -0.181 -0.790 3.039 0.774 RESID 79 (V): 2.091 0.763 0.133 0.399 -0.551 0.983 RESID 80 (V): 2.088 0.112 -1.649 -0.709 1.513 1.384 RESID 81 (K): 1.295 -0.471 -0.489 0.461 -1.190 0.152 RESID 82 (Q): 0.231 -0.166 0.475 -0.257 0.324 -2.180 RESID 83 (G): 4.538 ----- 1.621 1.026 ----- 1.687 RESID 84 (F): 1.061 0.286 2.748 -0.850 -2.269 1.138 RESID 85 (E): -0.848 -0.566 ----- 4.289 -3.220 1.668 RESID 87 (P): ----- 0.209 0.251 -0.433 -0.580 ----- RESID 88 (T): -5.017 0.026 -1.297 -2.151 -0.147 -0.953 RESID 89 (F): -3.076 -0.037 -1.637 -0.888 2.362 -0.383 RESID 90 (T): -8.514 -0.004 0.625 -2.242 0.403 -0.222 RESID 91 (G): -2.429 ----- -0.006 0.493 ----- 0.466 RESID 92 (W): -0.907 0.201 -2.416 0.531 0.260 -0.180 RESID 93 (F): 2.838 0.371 -1.183 -0.149 0.962 0.306 RESID 94 (M): 2.570 0.020 -0.206 1.152 -0.195 0.263 RESID 95 (A): -1.654 0.024 -0.978 0.834 1.862 0.469 RESID 96 (W): -2.611 -0.141 -1.637 0.053 0.589 0.098 RESID 97 (D): 7.869 0.000 ----- -1.347 -0.287 0.003 RESID 98 (P): ----- 0.126 -0.108 0.155 0.604 ----- RESID 99 (L): -0.805 0.078 -0.812 -0.451 -0.644 0.771 RESID 100 (C): 0.396 -0.707 -1.035 0.664 0.931 -0.800 RESID 101 (W): -5.377 0.144 0.485 1.667 -0.044 -0.143 RESID 102 (S): 0.452 0.273 -1.383 -1.637 1.099 0.146 RESID 103 (D): 1.577 -0.105 -2.232 -1.212 -0.225 0.417 RESID 104 (R): 1.732 0.470 -1.271 -2.046 1.285 0.758 RESID 105 (K): 4.985 -0.020 -0.524 -0.044 -0.024 0.480 RESID 106 (S): 1.975 0.113 ----- -0.661 0.310 0.555 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 100 Average Difference: -0.595 +/- 3.927 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 109 Average Difference: -0.096 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 98 Average Difference: 0.170 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 103 Average Difference: -0.024 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 98 Average Difference: -0.184 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 100 Average Difference: -0.334 +/- 0.670 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.085 -0.882 RESID 2 (R): HA 5.050 5.050 4.940 0.110 RESID 2 (R): C 172.726 172.726 174.610 -1.884 RESID 2 (R): CA 55.200 55.200 54.451 0.749 RESID 2 (R): CB 29.900 29.900 32.433 -2.533 RESID 2 (R): H 8.108 8.108 7.908 0.200 RESID 3 (L): N 125.261 125.261 119.076 6.185 RESID 3 (L): HA 5.220 5.220 4.954 0.266 RESID 3 (L): C 174.166 174.166 175.450 -1.284 RESID 3 (L): CA 53.000 53.000 53.145 -0.145 RESID 3 (L): CB 45.400 45.400 45.251 0.149 RESID 3 (L): H 8.542 8.542 8.193 0.349 RESID 4 (F): N 123.490 123.490 117.164 6.326 RESID 4 (F): HA 5.100 5.100 4.815 0.285 RESID 4 (F): C 174.820 174.820 174.772 0.048 RESID 4 (F): CA 56.290 56.290 57.514 -1.224 RESID 4 (F): CB 41.350 41.350 40.795 0.555 RESID 4 (F): H 9.591 9.591 8.724 0.867 RESID 5 (E): N 125.718 125.718 124.356 1.362 RESID 5 (E): HA 4.020 4.020 4.926 -0.906 RESID 5 (E): C 174.892 174.892 175.733 -0.841 RESID 5 (E): CA 56.100 56.100 56.313 -0.213 RESID 5 (E): CB 32.850 32.850 30.843 2.007 RESID 5 (E): H 9.484 9.484 8.463 1.021 RESID 6 (C): N 127.915 127.915 126.381 1.534 RESID 6 (C): HA 5.020 5.020 5.075 -0.055 RESID 6 (C): C 172.378 172.378 173.854 -1.476 RESID 6 (C): CA 58.000 58.000 57.779 0.221 RESID 6 (C): CB 29.300 29.300 29.514 -0.214 RESID 6 (C): H 8.937 8.937 8.273 0.664 RESID 7 (S): N 113.574 113.574 118.199 -4.625 RESID 7 (S): HA 5.420 5.420 4.907 0.513 RESID 7 (S): C 175.632 175.632 172.966 2.666 RESID 7 (S): CA 55.400 55.400 56.206 -0.805 RESID 7 (S): CB 65.900 65.900 65.440 0.460 RESID 7 (S): H 7.873 7.873 8.209 -0.336 RESID 8 (N): N 126.153 126.153 121.630 4.523 RESID 8 (N): HA 5.640 5.640 5.109 0.531 RESID 8 (N): C 178.392 178.392 175.477 2.915 RESID 8 (N): CA 51.500 51.500 52.660 -1.159 RESID 8 (N): CB 38.100 38.100 39.114 -1.014 RESID 8 (N): H 10.299 10.299 8.888 1.411 RESID 9 (K): N 123.420 123.420 123.662 -0.242 RESID 9 (K): HA 4.230 4.230 4.156 0.074 RESID 9 (K): C 177.891 177.891 177.317 0.574 RESID 9 (K): CA 59.800 59.800 59.166 0.634 RESID 9 (K): CB 31.900 31.900 32.944 -1.044 RESID 9 (K): H 9.064 9.064 8.486 0.578 RESID 10 (T): N 110.292 110.292 108.196 2.096 RESID 10 (T): HA 4.480 4.480 4.479 0.001 RESID 10 (T): C 175.392 175.392 175.796 -0.404 RESID 10 (T): CA 63.100 63.100 62.385 0.715 RESID 10 (T): CB 70.100 70.100 70.081 0.019 RESID 10 (T): H 8.525 8.525 7.922 0.603 RESID 11 (G): N 110.668 110.668 110.193 0.475 RESID 11 (G): C 172.867 172.867 173.647 -0.780 RESID 11 (G): CA 44.700 44.700 45.115 -0.416 RESID 11 (G): H 8.266 8.266 8.111 0.155 RESID 12 (R): N 118.170 118.170 120.278 -2.108 RESID 12 (R): HA 4.660 4.660 4.706 -0.046 RESID 12 (R): C 173.924 173.924 174.591 -0.667 RESID 12 (R): CA 53.900 53.900 54.740 -0.840 RESID 12 (R): CB 32.800 32.800 32.930 -0.130 RESID 12 (R): H 7.538 7.538 7.831 -0.293 RESID 13 (F): N 121.956 121.956 123.152 -1.196 RESID 13 (F): HA 4.534 4.534 4.614 -0.080 RESID 13 (F): C 174.005 174.005 174.302 -0.297 RESID 13 (F): CA 59.500 59.500 57.540 1.960 RESID 13 (F): CB 39.000 39.000 39.925 -0.925 RESID 13 (F): H 8.926 8.926 8.627 0.299 RESID 14 (L): N 129.824 129.824 127.167 2.657 RESID 14 (L): HA 4.310 4.310 4.239 0.071 RESID 14 (L): C 173.801 173.801 174.141 -0.340 RESID 14 (L): CA 54.200 54.200 52.899 1.301 RESID 14 (L): CB 46.600 46.600 45.066 1.534 RESID 14 (L): H 8.114 8.114 7.328 0.786 RESID 15 (A): N 125.201 125.201 125.661 -0.460 RESID 15 (A): HA 5.530 5.530 4.379 1.151 RESID 15 (A): C 177.178 177.178 176.206 0.972 RESID 15 (A): CA 49.800 49.800 51.240 -1.440 RESID 15 (A): CB 20.800 20.800 20.537 0.263 RESID 15 (A): H 8.234 8.234 8.198 0.036 RESID 16 (T): N 119.393 119.393 119.636 -0.243 RESID 16 (T): HA 4.654 4.654 4.481 0.173 RESID 16 (T): C 173.434 173.434 172.855 0.579 RESID 16 (T): CA 61.261 61.261 61.560 -0.299 RESID 16 (T): CB 71.500 71.500 71.648 -0.148 RESID 16 (T): H 9.149 9.149 8.032 1.117 RESID 17 (E): N 128.928 128.928 125.548 3.380 RESID 17 (E): HA 4.390 4.390 4.430 -0.040 RESID 17 (E): C 175.799 175.799 174.796 1.003 RESID 17 (E): CA 56.800 56.800 55.498 1.302 RESID 17 (E): CB 29.400 29.400 30.802 -1.402 RESID 17 (E): H 9.269 9.269 8.600 0.669 RESID 18 (I): N 129.185 129.185 126.237 2.948 RESID 18 (I): HA 4.390 4.390 4.062 0.328 RESID 18 (I): C 176.202 176.202 174.736 1.466 RESID 18 (I): CA 59.700 59.700 58.521 1.179 RESID 18 (I): CB 38.100 38.100 39.925 -1.825 RESID 18 (I): H 8.814 8.814 8.170 0.644 RESID 19 (V): N 127.068 127.068 125.727 1.341 RESID 19 (V): HA 4.280 4.280 3.707 0.573 RESID 19 (V): C 175.632 175.632 176.346 -0.714 RESID 19 (V): CA 62.600 62.600 63.923 -1.323 RESID 19 (V): CB 32.500 32.500 32.137 0.363 RESID 19 (V): H 8.600 8.600 7.973 0.627 RESID 20 (D): N 122.793 122.793 123.530 -0.737 RESID 20 (D): HA 4.290 4.290 4.117 0.173 RESID 20 (D): C 175.742 175.742 175.198 0.544 RESID 20 (D): CA 55.100 55.100 55.355 -0.255 RESID 20 (D): CB 39.000 39.000 39.675 -0.675 RESID 20 (D): H 9.037 9.037 8.304 0.733 RESID 21 (F): N 113.443 113.443 123.360 -9.917 RESID 21 (F): HA 4.810 4.810 4.726 0.084 RESID 21 (F): C 175.062 175.062 175.813 -0.751 RESID 21 (F): CA 56.200 56.200 55.528 0.672 RESID 21 (F): CB 41.900 41.900 41.836 0.064 RESID 21 (F): H 6.542 6.542 7.599 -1.057 RESID 22 (T): N 112.200 112.200 110.936 1.264 RESID 22 (T): HA 4.900 4.900 4.789 0.111 RESID 22 (T): C 175.307 175.307 175.744 -0.437 RESID 22 (T): CA 60.400 60.400 59.917 0.483 RESID 22 (T): CB 73.300 73.300 71.285 2.015 RESID 22 (T): H 9.640 9.640 7.925 1.715 RESID 23 (Q): N 122.406 122.406 120.114 2.292 RESID 23 (Q): HA 3.680 3.680 4.074 -0.394 RESID 23 (Q): C 176.527 176.527 176.485 0.042 RESID 23 (Q): CA 59.000 59.000 58.468 0.532 RESID 23 (Q): CB 27.600 27.600 28.360 -0.760 RESID 23 (Q): H 9.766 9.766 8.515 1.251 RESID 24 (D): N 114.153 114.153 119.558 -5.405 RESID 24 (D): HA 4.100 4.100 4.467 -0.367 RESID 24 (D): C 176.528 176.528 177.526 -0.998 RESID 24 (D): CA 55.900 55.900 56.899 -0.999 RESID 24 (D): CB 40.760 40.760 40.499 0.261 RESID 24 (D): H 7.760 7.760 7.831 -0.071 RESID 25 (D): N 116.379 116.379 117.357 -0.978 RESID 25 (D): HA 4.540 4.540 4.783 -0.243 RESID 25 (D): C 175.059 175.059 176.226 -1.167 RESID 25 (D): CA 56.200 56.200 54.721 1.479 RESID 25 (D): CB 42.500 42.500 41.971 0.529 RESID 25 (D): H 7.655 7.655 7.926 -0.271 RESID 26 (L): N 118.095 118.095 122.698 -4.603 RESID 26 (L): HA 3.280 3.280 4.187 -0.907 RESID 26 (L): C 174.177 174.177 176.361 -2.184 RESID 26 (L): CA 53.900 53.900 55.511 -1.611 RESID 26 (L): CB 39.300 39.300 42.077 -2.777 RESID 26 (L): H 7.309 7.309 7.174 0.135 RESID 27 (D): N 127.757 127.757 126.256 1.501 RESID 27 (D): HA 4.800 4.800 4.625 0.175 RESID 27 (D): C 177.178 177.178 177.191 -0.013 RESID 27 (D): CA 54.500 54.500 55.242 -0.743 RESID 27 (D): CB 43.500 43.500 41.831 1.669 RESID 27 (D): H 8.612 8.612 8.382 0.230 RESID 28 (E): N 124.674 124.674 119.914 4.760 RESID 28 (E): HA 4.390 4.390 4.164 0.226 RESID 28 (E): C 175.019 175.019 176.267 -1.248 RESID 28 (E): CA 57.700 57.700 59.287 -1.587 RESID 28 (E): CB 29.600 29.600 30.331 -0.731 RESID 28 (E): H 8.632 8.632 8.843 -0.211 RESID 29 (N): N 115.882 115.882 117.904 -2.022 RESID 29 (N): HA 4.630 4.630 5.034 -0.404 RESID 29 (N): C 175.382 175.382 173.553 1.829 RESID 29 (N): CA 52.800 52.800 52.865 -0.065 RESID 29 (N): CB 40.000 40.000 40.172 -0.172 RESID 29 (N): H 9.360 9.360 8.329 1.031 RESID 30 (D): N 127.013 127.013 121.682 5.331 RESID 30 (D): HA 5.550 5.550 4.727 0.823 RESID 30 (D): C 172.009 172.009 174.486 -2.477 RESID 30 (D): CA 54.200 54.200 53.267 0.933 RESID 30 (D): CB 44.800 44.800 45.071 -0.271 RESID 30 (D): H 8.710 8.710 7.946 0.764 RESID 31 (V): N 112.784 112.784 120.496 -7.712 RESID 31 (V): HA 5.400 5.400 4.159 1.241 RESID 31 (V): C 173.273 173.273 175.088 -1.815 RESID 31 (V): CA 60.000 60.000 62.014 -2.014 RESID 31 (V): CB 34.800 34.800 31.359 3.441 RESID 31 (V): H 7.364 7.364 8.347 -0.983 RESID 32 (Y): N 120.917 120.917 126.251 -5.334 RESID 32 (Y): HA 5.670 5.670 5.430 0.240 RESID 32 (Y): C 174.735 174.735 175.285 -0.550 RESID 32 (Y): CA 56.800 56.800 55.216 1.584 RESID 32 (Y): CB 43.100 43.100 41.212 1.888 RESID 32 (Y): H 9.698 9.698 7.876 1.822 RESID 33 (L): N 119.790 119.790 120.403 -0.613 RESID 33 (L): HA 5.710 5.710 4.715 0.995 RESID 33 (L): C 175.551 175.551 175.336 0.215 RESID 33 (L): CA 52.480 52.480 54.853 -2.373 RESID 33 (L): CB 44.285 44.285 44.931 -0.646 RESID 33 (L): H 9.111 9.111 8.765 0.346 RESID 34 (L): N 125.829 125.829 127.432 -1.603 RESID 34 (L): HA 5.410 5.410 5.248 0.162 RESID 34 (L): C 174.819 174.819 174.954 -0.135 RESID 34 (L): CA 53.320 53.320 53.315 0.005 RESID 34 (L): CB 44.580 44.580 45.118 -0.538 RESID 34 (L): H 9.847 9.847 8.323 1.524 RESID 35 (D): N 126.739 126.739 128.670 -1.931 RESID 35 (D): HA 5.140 5.140 4.951 0.189 RESID 35 (D): C 176.690 176.690 175.668 1.022 RESID 35 (D): CA 53.600 53.600 54.556 -0.956 RESID 35 (D): CB 42.200 42.200 40.749 1.451 RESID 35 (D): H 9.740 9.740 8.628 1.112 RESID 36 (T): N 118.603 118.603 114.446 4.157 RESID 36 (T): HA 4.290 4.290 4.191 0.099 RESID 36 (T): C 175.471 175.471 174.538 0.933 RESID 36 (T): CA 60.800 60.800 59.621 1.179 RESID 36 (T): CB 68.500 68.500 70.336 -1.836 RESID 36 (T): H 8.596 8.596 7.710 0.886 RESID 37 (W): N 122.021 122.021 122.108 -0.087 RESID 37 (W): HA 4.050 4.050 4.424 -0.374 RESID 37 (W): C 177.341 177.341 177.549 -0.208 RESID 37 (W): CA 61.800 61.800 58.914 2.886 RESID 37 (W): CB 29.000 29.000 29.391 -0.391 RESID 37 (W): H 9.090 9.090 8.207 0.883 RESID 38 (D): N 117.786 117.786 116.813 0.973 RESID 38 (D): HA 4.390 4.390 4.345 0.045 RESID 38 (D): CA 56.000 56.000 56.197 -0.197 RESID 38 (D): CB 41.300 41.300 41.361 -0.061 RESID 38 (D): H 8.676 8.676 8.192 0.484 RESID 39 (Q): N 110.693 110.693 114.495 -3.802 RESID 39 (Q): HA 4.490 4.490 4.487 0.003 RESID 39 (Q): C 173.398 173.398 174.534 -1.136 RESID 39 (Q): CA 54.800 54.800 55.389 -0.589 RESID 39 (Q): CB 32.200 32.200 31.507 0.693 RESID 39 (Q): H 7.325 7.325 7.716 -0.391 RESID 40 (I): N 120.287 120.287 122.266 -1.979 RESID 40 (I): HA 4.980 4.980 4.603 0.377 RESID 40 (I): C 175.143 175.143 175.773 -0.630 RESID 40 (I): CA 60.100 60.100 61.945 -1.845 RESID 40 (I): CB 39.700 39.700 38.708 0.993 RESID 40 (I): H 8.663 8.663 8.594 0.069 RESID 41 (F): N 124.653 124.653 126.494 -1.841 RESID 41 (F): HA 5.490 5.490 4.875 0.615 RESID 41 (F): C 174.167 174.167 175.275 -1.108 RESID 41 (F): CA 57.400 57.400 57.458 -0.058 RESID 41 (F): CB 42.200 42.200 40.323 1.877 RESID 41 (F): H 9.555 9.555 9.305 0.250 RESID 42 (F): N 128.681 128.681 125.304 3.377 RESID 42 (F): HA 5.580 5.580 4.955 0.625 RESID 42 (F): C 172.940 172.940 174.859 -1.919 RESID 42 (F): CA 54.700 54.700 55.757 -1.057 RESID 42 (F): CB 41.000 41.000 38.969 2.031 RESID 42 (F): H 9.647 9.647 8.380 1.267 RESID 43 (W): N 128.634 128.634 125.976 2.658 RESID 43 (W): HA 5.280 5.280 4.821 0.459 RESID 43 (W): C 175.877 175.877 174.750 1.127 RESID 43 (W): CA 58.000 58.000 56.627 1.373 RESID 43 (W): CB 32.200 32.200 29.829 2.371 RESID 43 (W): H 9.997 9.997 8.841 1.156 RESID 44 (I): N 126.166 126.166 126.253 -0.087 RESID 44 (I): HA 4.150 4.150 4.478 -0.328 RESID 44 (I): C 175.190 175.190 175.557 -0.367 RESID 44 (I): CA 60.500 60.500 60.390 0.110 RESID 44 (I): CB 39.300 39.300 39.116 0.184 RESID 44 (I): H 8.359 8.359 7.849 0.510 RESID 45 (G): N 119.260 119.260 113.935 5.325 RESID 45 (G): C 176.163 176.163 174.192 1.971 RESID 45 (G): CA 46.600 46.600 44.798 1.802 RESID 45 (G): H 7.603 7.603 8.144 -0.541 RESID 46 (K): N 124.868 124.868 119.386 5.482 RESID 46 (K): HA 4.070 4.070 4.395 -0.325 RESID 46 (K): C 177.700 177.700 177.566 0.134 RESID 46 (K): CA 59.200 59.200 57.825 1.375 RESID 46 (K): CB 32.400 32.400 33.212 -0.812 RESID 46 (K): H 9.104 9.104 8.203 0.901 RESID 47 (G): N 106.230 106.230 107.241 -1.011 RESID 47 (G): C 175.326 175.326 174.140 1.186 RESID 47 (G): CA 44.200 44.200 45.159 -0.959 RESID 47 (G): H 8.954 8.954 8.012 0.942 RESID 48 (A): N 125.925 125.925 123.252 2.673 RESID 48 (A): HA 4.620 4.620 4.189 0.431 RESID 48 (A): C 177.829 177.829 177.609 0.220 RESID 48 (A): CA 52.700 52.700 52.228 0.472 RESID 48 (A): CB 19.900 19.900 18.561 1.339 RESID 48 (A): H 7.484 7.484 7.846 -0.362 RESID 49 (N): N 119.683 119.683 123.848 -4.165 RESID 49 (N): HA 5.100 5.100 4.570 0.530 RESID 49 (N): C 175.874 175.874 176.979 -1.105 RESID 49 (N): CA 51.600 51.600 53.666 -2.067 RESID 49 (N): CB 41.000 41.000 39.479 1.521 RESID 49 (N): H 8.921 8.921 8.307 0.614 RESID 50 (E): N 118.057 118.057 121.357 -3.300 RESID 50 (E): HA 4.000 4.000 4.114 -0.114 RESID 50 (E): C 178.722 178.722 178.541 0.181 RESID 50 (E): CA 59.600 59.600 59.464 0.136 RESID 50 (E): CB 29.600 29.600 29.690 -0.090 RESID 50 (E): H 8.828 8.828 9.010 -0.182 RESID 51 (S): N 115.397 115.397 115.163 0.234 RESID 51 (S): HA 4.350 4.350 4.157 0.193 RESID 51 (S): C 177.932 177.932 176.250 1.682 RESID 51 (S): CA 61.800 61.800 61.369 0.431 RESID 51 (S): CB 62.700 62.700 63.038 -0.338 RESID 51 (S): H 8.401 8.401 8.296 0.105 RESID 52 (E): N 122.271 122.271 121.691 0.580 RESID 52 (E): HA 4.100 4.100 4.086 0.014 RESID 52 (E): C 177.665 177.665 178.415 -0.750 RESID 52 (E): CA 59.200 59.200 59.654 -0.454 RESID 52 (E): CB 28.400 28.400 29.026 -0.626 RESID 52 (E): H 8.566 8.566 8.311 0.255 RESID 53 (K): N 119.319 119.319 118.384 0.935 RESID 53 (K): HA 4.040 4.040 3.934 0.106 RESID 53 (K): C 178.727 178.727 178.496 0.231 RESID 53 (K): CA 60.900 60.900 59.219 1.681 RESID 53 (K): CB 32.600 32.600 32.190 0.410 RESID 53 (K): H 7.704 7.704 7.539 0.165 RESID 54 (E): N 119.268 119.268 118.922 0.346 RESID 54 (E): HA 4.060 4.060 4.126 -0.066 RESID 54 (E): C 179.211 179.211 178.332 0.879 RESID 54 (E): CA 59.500 59.500 59.035 0.465 RESID 54 (E): CB 29.900 29.900 29.701 0.199 RESID 54 (E): H 8.173 8.173 7.311 0.862 RESID 55 (A): N 121.311 121.311 121.955 -0.644 RESID 55 (A): HA 3.950 3.950 3.822 0.128 RESID 55 (A): C 180.920 180.920 179.355 1.565 RESID 55 (A): CA 54.500 54.500 54.713 -0.213 RESID 55 (A): CB 15.800 15.800 17.162 -1.362 RESID 55 (A): H 7.954 7.954 8.353 -0.399 RESID 56 (A): N 123.395 123.395 119.473 3.922 RESID 56 (A): HA 4.020 4.020 4.163 -0.143 RESID 56 (A): C 178.383 178.383 178.958 -0.575 RESID 56 (A): CA 55.400 55.400 54.603 0.797 RESID 56 (A): CB 19.600 19.600 18.323 1.277 RESID 56 (A): H 8.393 8.393 8.129 0.264 RESID 57 (A): N 120.754 120.754 120.767 -0.013 RESID 57 (A): HA 3.920 3.920 3.986 -0.066 RESID 57 (A): C 180.433 180.433 179.955 0.478 RESID 57 (A): CA 55.700 55.700 54.742 0.958 RESID 57 (A): CB 17.700 17.700 18.373 -0.673 RESID 57 (A): H 7.690 7.690 7.354 0.336 RESID 58 (E): N 118.337 118.337 118.728 -0.391 RESID 58 (E): HA 4.100 4.100 4.113 -0.013 RESID 58 (E): C 179.210 179.210 179.070 0.140 RESID 58 (E): CA 59.200 59.200 59.309 -0.109 RESID 58 (E): CB 29.300 29.300 29.792 -0.492 RESID 58 (E): H 7.423 7.423 7.787 -0.364 RESID 59 (T): N 118.744 118.744 115.530 3.214 RESID 59 (T): HA 3.860 3.860 4.020 -0.160 RESID 59 (T): C 175.722 175.722 175.990 -0.268 RESID 59 (T): CA 67.420 67.420 66.271 1.149 RESID 59 (T): CB 68.590 68.590 68.396 0.194 RESID 59 (T): H 8.354 8.354 8.420 -0.066 RESID 60 (A): N 122.991 122.991 122.560 0.431 RESID 60 (A): HA 3.730 3.730 3.747 -0.017 RESID 60 (A): C 178.155 178.155 179.133 -0.978 RESID 60 (A): CA 55.700 55.700 54.767 0.933 RESID 60 (A): CB 17.800 17.800 18.022 -0.222 RESID 60 (A): H 8.294 8.294 7.433 0.861 RESID 61 (Q): N 113.649 113.649 117.743 -4.094 RESID 61 (Q): HA 3.990 3.990 3.941 0.049 RESID 61 (Q): C 178.640 178.640 178.498 0.142 RESID 61 (Q): CA 58.920 58.920 59.325 -0.405 RESID 61 (Q): CB 28.460 28.460 28.158 0.302 RESID 61 (Q): H 7.215 7.215 7.800 -0.585 RESID 62 (E): N 120.684 120.684 118.540 2.144 RESID 62 (E): HA 4.040 4.040 4.025 0.015 RESID 62 (E): C 179.047 179.047 178.411 0.636 RESID 62 (E): CA 59.200 59.200 59.061 0.139 RESID 62 (E): CB 29.300 29.300 29.491 -0.191 RESID 62 (E): H 8.126 8.126 7.750 0.376 RESID 63 (Y): N 122.118 122.118 119.417 2.701 RESID 63 (Y): HA 4.230 4.230 4.275 -0.045 RESID 63 (Y): C 178.643 178.643 177.504 1.139 RESID 63 (Y): CA 60.100 60.100 60.787 -0.687 RESID 63 (Y): CB 37.800 37.800 39.021 -1.221 RESID 63 (Y): H 8.796 8.796 7.697 1.099 RESID 64 (L): N 119.163 119.163 119.852 -0.689 RESID 64 (L): HA 3.680 3.680 4.056 -0.376 RESID 64 (L): C 178.475 178.475 179.285 -0.810 RESID 64 (L): CA 58.000 58.000 57.952 0.048 RESID 64 (L): CB 42.500 42.500 40.352 2.147 RESID 64 (L): H 7.799 7.799 7.864 -0.065 RESID 65 (R): N 116.868 116.868 119.306 -2.438 RESID 65 (R): HA 4.070 4.070 4.010 0.060 RESID 65 (R): C 177.464 177.464 178.041 -0.577 RESID 65 (R): CA 58.600 58.600 58.178 0.422 RESID 65 (R): CB 30.800 30.800 29.493 1.307 RESID 65 (R): H 7.842 7.842 7.756 0.086 RESID 66 (S): N 112.527 112.527 114.281 -1.754 RESID 66 (S): HA 4.360 4.360 4.066 0.294 RESID 66 (S): C 174.087 174.087 174.764 -0.677 RESID 66 (S): CA 59.440 59.440 60.417 -0.977 RESID 66 (S): CB 64.120 64.120 63.444 0.676 RESID 66 (S): H 7.907 7.907 7.823 0.084 RESID 67 (H): N 123.090 123.090 122.624 0.466 RESID 67 (H): HA 4.660 4.660 4.947 -0.287 RESID 67 (H): CA 55.400 55.400 53.437 1.963 RESID 67 (H): CB 29.600 29.600 30.437 -0.837 RESID 67 (H): H 7.515 7.515 7.857 -0.342 RESID 68 (P): C 176.365 176.365 176.916 -0.551 RESID 68 (P): CB 38.360 38.360 32.826 5.534 RESID 69 (G): N 124.202 124.202 106.389 17.813 RESID 69 (G): C 174.331 174.331 174.420 -0.089 RESID 69 (G): CA 45.700 45.700 44.513 1.187 RESID 69 (G): H 8.166 8.166 8.067 0.099 RESID 70 (S): N 115.467 115.467 114.402 1.065 RESID 70 (S): HA 4.450 4.450 4.646 -0.196 RESID 70 (S): C 174.329 174.329 175.180 -0.851 RESID 70 (S): CA 58.640 58.640 58.927 -0.287 RESID 70 (S): CB 63.040 63.040 63.892 -0.852 RESID 70 (S): H 8.280 8.280 8.517 -0.237 RESID 71 (R): N 120.585 120.585 120.640 -0.055 RESID 71 (R): HA 4.230 4.230 4.331 -0.101 RESID 71 (R): C 175.793 175.793 175.432 0.361 RESID 71 (R): CA 55.100 55.100 56.577 -1.476 RESID 71 (R): CB 31.400 31.400 30.193 1.207 RESID 71 (R): H 8.341 8.341 8.071 0.270 RESID 72 (D): N 120.258 120.258 116.961 3.297 RESID 72 (D): HA 4.440 4.440 4.760 -0.320 RESID 72 (D): C 178.038 178.038 176.497 1.541 RESID 72 (D): CA 54.530 54.530 55.007 -0.477 RESID 72 (D): CB 40.770 40.770 41.958 -1.188 RESID 72 (D): H 8.471 8.471 8.273 0.198 RESID 73 (L): N 127.518 127.518 119.244 8.274 RESID 73 (L): HA 4.090 4.090 4.213 -0.123 RESID 73 (L): C 177.417 177.417 177.950 -0.533 RESID 73 (L): CA 57.000 57.000 56.940 0.060 RESID 73 (L): CB 41.000 41.000 42.631 -1.631 RESID 73 (L): H 8.826 8.826 7.360 1.466 RESID 74 (D): N 117.787 117.787 118.128 -0.341 RESID 74 (D): HA 4.740 4.740 4.474 0.266 RESID 74 (D): C 175.765 175.765 176.353 -0.588 RESID 74 (D): CA 53.900 53.900 56.068 -2.168 RESID 74 (D): CB 40.470 40.470 40.848 -0.378 RESID 74 (D): H 8.480 8.480 8.254 0.226 RESID 75 (T): N 119.682 119.682 115.468 4.214 RESID 75 (T): HA 4.210 4.210 4.628 -0.418 RESID 75 (T): CA 62.440 62.440 59.212 3.228 RESID 75 (T): CB 70.940 70.940 69.502 1.438 RESID 75 (T): H 7.303 7.303 7.651 -0.348 RESID 76 (P): HA 4.240 4.240 4.419 -0.179 RESID 76 (P): C 174.823 174.823 176.169 -1.346 RESID 76 (P): CA 63.600 63.600 62.257 1.343 RESID 76 (P): CB 33.100 33.100 32.322 0.778 RESID 77 (I): N 121.906 121.906 119.331 2.575 RESID 77 (I): HA 4.990 4.990 3.742 1.248 RESID 77 (I): C 176.571 176.571 176.669 -0.098 RESID 77 (I): CA 59.500 59.500 61.387 -1.887 RESID 77 (I): CB 38.100 38.100 38.344 -0.245 RESID 77 (I): H 8.052 8.052 7.951 0.101 RESID 78 (I): N 130.054 130.054 129.304 0.750 RESID 78 (I): HA 4.300 4.300 3.973 0.327 RESID 78 (I): C 175.471 175.471 175.238 0.233 RESID 78 (I): CA 59.800 59.800 60.860 -1.060 RESID 78 (I): CB 39.300 39.300 37.130 2.170 RESID 78 (I): H 8.977 8.977 8.206 0.771 RESID 79 (V): N 130.072 130.072 128.745 1.327 RESID 79 (V): HA 4.690 4.690 3.981 0.709 RESID 79 (V): C 176.024 176.024 176.109 -0.085 RESID 79 (V): CA 63.900 63.900 63.158 0.742 RESID 79 (V): CB 31.700 31.700 32.135 -0.435 RESID 79 (V): H 8.872 8.872 8.108 0.764 RESID 80 (V): N 129.055 129.055 127.099 1.956 RESID 80 (V): HA 4.420 4.420 4.245 0.175 RESID 80 (V): C 173.028 173.028 174.468 -1.440 RESID 80 (V): CA 60.000 60.000 61.011 -1.011 RESID 80 (V): CB 35.400 35.400 35.093 0.307 RESID 80 (V): H 9.608 9.608 8.297 1.311 RESID 81 (K): N 123.854 123.854 123.908 -0.054 RESID 81 (K): HA 4.170 4.170 4.621 -0.451 RESID 81 (K): C 175.225 175.225 175.992 -0.767 RESID 81 (K): CA 55.100 55.100 54.836 0.264 RESID 81 (K): CB 34.200 34.200 34.658 -0.459 RESID 81 (K): H 8.441 8.441 8.348 0.093 RESID 82 (Q): N 121.237 121.237 120.836 0.401 RESID 82 (Q): HA 3.960 3.960 4.101 -0.141 RESID 82 (Q): C 177.016 177.016 176.488 0.528 RESID 82 (Q): CA 56.500 56.500 56.705 -0.204 RESID 82 (Q): CB 28.100 28.100 27.812 0.288 RESID 82 (Q): H 6.493 6.493 8.640 -2.147 RESID 83 (G): N 118.629 118.629 114.019 4.610 RESID 83 (G): C 174.491 174.491 172.902 1.589 RESID 83 (G): CA 45.400 45.400 44.361 1.039 RESID 83 (G): H 10.072 10.072 8.384 1.688 RESID 84 (F): N 120.834 120.834 120.147 0.687 RESID 84 (F): HA 4.910 4.910 4.625 0.285 RESID 84 (F): C 177.056 177.056 174.292 2.764 RESID 84 (F): CA 56.500 56.500 57.259 -0.759 RESID 84 (F): CB 38.700 38.700 40.879 -2.179 RESID 84 (F): H 8.431 8.431 7.249 1.182 RESID 85 (E): N 125.174 125.174 125.186 -0.012 RESID 85 (E): HA 4.110 4.110 4.826 -0.716 RESID 85 (E): CA 56.880 56.880 52.662 4.218 RESID 85 (E): CB 28.170 28.170 31.476 -3.305 RESID 85 (E): H 10.207 10.207 8.541 1.666 RESID 87 (P): HA 4.750 4.750 4.471 0.279 RESID 87 (P): C 178.401 178.401 177.988 0.413 RESID 87 (P): CA 64.500 64.500 64.931 -0.431 RESID 87 (P): CB 31.400 31.400 31.911 -0.511 RESID 88 (T): N 107.088 107.088 112.376 -5.288 RESID 88 (T): HA 4.080 4.080 4.016 0.064 RESID 88 (T): C 174.325 174.325 175.688 -1.363 RESID 88 (T): CA 63.200 63.200 65.021 -1.821 RESID 88 (T): CB 68.300 68.300 68.126 0.174 RESID 88 (T): H 7.316 7.316 8.135 -0.819 RESID 89 (F): N 119.031 119.031 122.249 -3.218 RESID 89 (F): HA 3.920 3.920 3.931 -0.011 RESID 89 (F): C 175.661 175.661 177.239 -1.578 RESID 89 (F): CA 60.000 60.000 60.789 -0.789 RESID 89 (F): CB 41.060 41.060 38.677 2.383 RESID 89 (F): H 7.437 7.437 7.816 -0.379 RESID 90 (T): N 107.216 107.216 116.678 -9.462 RESID 90 (T): HA 3.210 3.210 3.241 -0.031 RESID 90 (T): C 177.340 177.340 177.013 0.327 RESID 90 (T): CA 65.000 65.000 67.221 -2.221 RESID 90 (T): CB 68.200 68.200 67.744 0.456 RESID 90 (T): H 7.675 7.675 7.937 -0.262 RESID 91 (G): N 106.674 106.674 109.006 -2.332 RESID 91 (G): C 174.591 174.591 174.733 -0.142 RESID 91 (G): CA 46.300 46.300 45.718 0.582 RESID 91 (G): H 7.865 7.865 7.460 0.405 RESID 92 (W): N 117.951 117.951 118.805 -0.854 RESID 92 (W): HA 4.490 4.490 4.301 0.189 RESID 92 (W): C 174.042 174.042 176.433 -2.391 RESID 92 (W): CA 57.470 57.470 56.970 0.500 RESID 92 (W): CB 29.630 29.630 29.365 0.265 RESID 92 (W): H 7.018 7.018 7.180 -0.162 RESID 93 (F): N 118.863 118.863 115.798 3.065 RESID 93 (F): HA 4.610 4.610 4.200 0.410 RESID 93 (F): C 175.872 175.872 176.906 -1.034 RESID 93 (F): CA 56.900 56.900 56.922 -0.022 RESID 93 (F): CB 40.800 40.800 39.968 0.832 RESID 93 (F): H 7.956 7.956 7.612 0.344 RESID 94 (M): N 121.781 121.781 118.914 2.867 RESID 94 (M): HA 4.200 4.200 4.156 0.044 RESID 94 (M): C 175.794 175.794 175.952 -0.158 RESID 94 (M): CA 57.900 57.900 56.792 1.108 RESID 94 (M): CB 32.300 32.300 32.524 -0.224 RESID 94 (M): H 8.825 8.825 8.615 0.210 RESID 95 (A): N 120.648 120.648 122.257 -1.609 RESID 95 (A): HA 4.440 4.440 4.417 0.023 RESID 95 (A): C 175.600 175.600 176.560 -0.960 RESID 95 (A): CA 51.800 51.800 50.926 0.874 RESID 95 (A): CB 20.800 20.800 18.911 1.889 RESID 95 (A): H 8.037 8.037 7.555 0.482 RESID 96 (W): N 121.009 121.009 123.658 -2.649 RESID 96 (W): HA 4.210 4.210 4.368 -0.158 RESID 96 (W): C 174.409 174.409 176.097 -1.688 RESID 96 (W): CA 57.800 57.800 57.778 0.022 RESID 96 (W): CB 30.500 30.500 29.942 0.558 RESID 96 (W): H 8.481 8.481 8.390 0.091 RESID 97 (D): N 128.963 128.963 120.823 8.140 RESID 97 (D): HA 5.090 5.090 5.149 -0.059 RESID 97 (D): CA 49.560 49.560 50.829 -1.269 RESID 97 (D): CB 42.530 42.530 43.392 -0.862 RESID 97 (D): H 8.850 8.850 8.907 -0.057 RESID 98 (P): HA 4.510 4.510 4.530 -0.020 RESID 98 (P): C 177.169 177.169 177.291 -0.122 RESID 98 (P): CA 64.200 64.200 64.288 -0.088 RESID 98 (P): CB 32.570 32.570 32.020 0.550 RESID 99 (L): N 118.381 118.381 119.408 -1.027 RESID 99 (L): HA 4.530 4.530 4.517 0.013 RESID 99 (L): C 177.338 177.338 178.149 -0.811 RESID 99 (L): CA 54.550 54.550 55.467 -0.917 RESID 99 (L): CB 40.750 40.750 41.389 -0.639 RESID 99 (L): H 8.372 8.372 7.685 0.687 RESID 100 (C): N 119.396 119.396 119.186 0.210 RESID 100 (C): HA 3.610 3.610 4.215 -0.605 RESID 100 (C): C 174.820 174.820 175.268 -0.448 RESID 100 (C): CA 61.500 61.500 61.778 -0.278 RESID 100 (C): CB 27.300 27.300 26.425 0.875 RESID 100 (C): H 7.052 7.052 7.999 -0.947 RESID 101 (W): N 115.737 115.737 120.621 -4.884 RESID 101 (W): HA 4.780 4.780 4.604 0.176 RESID 101 (W): C 176.485 176.485 176.364 0.121 RESID 101 (W): CA 58.900 58.900 57.594 1.306 RESID 101 (W): CB 28.100 28.100 28.971 -0.871 RESID 101 (W): H 7.625 7.625 7.931 -0.306 RESID 102 (S): N 115.896 115.896 115.384 0.512 RESID 102 (S): HA 4.520 4.520 4.286 0.234 RESID 102 (S): C 174.333 174.333 175.596 -1.263 RESID 102 (S): CA 59.200 59.200 60.683 -1.483 RESID 102 (S): CB 64.100 64.100 63.017 1.083 RESID 102 (S): H 7.916 7.916 7.741 0.175 RESID 103 (D): N 122.262 122.262 121.712 0.550 RESID 103 (D): HA 4.660 4.660 4.749 -0.089 RESID 103 (D): C 176.129 176.129 178.418 -2.289 RESID 103 (D): CA 54.700 54.700 55.928 -1.228 RESID 103 (D): CB 41.000 41.000 41.114 -0.114 RESID 103 (D): H 8.450 8.450 7.985 0.465 RESID 104 (R): N 120.795 120.795 119.678 1.117 RESID 104 (R): HA 4.330 4.330 4.106 0.224 RESID 104 (R): C 176.283 176.283 177.771 -1.488 RESID 104 (R): CA 56.200 56.200 58.387 -2.187 RESID 104 (R): CB 30.750 30.750 29.891 0.859 RESID 104 (R): H 8.117 8.117 7.645 0.472 RESID 105 (K): N 122.131 122.131 117.689 4.442 RESID 105 (K): HA 4.345 4.345 4.416 -0.071 RESID 105 (K): C 176.284 176.284 176.690 -0.406 RESID 105 (K): CA 56.300 56.300 56.534 -0.234 RESID 105 (K): CB 33.100 33.100 32.801 0.299 RESID 105 (K): H 8.294 8.294 8.035 0.259 RESID 106 (S): N 116.993 116.993 114.834 2.159 RESID 106 (S): HA 4.470 4.470 4.494 -0.024 RESID 106 (S): CA 58.300 58.300 58.566 -0.266 RESID 106 (S): CB 64.200 64.200 64.727 -0.527 RESID 106 (S): H 8.235 8.235 7.702 0.533 N HA C CA CB H RESID 3 (L): 6.185 0.266 -1.284 -0.145 0.149 0.349 RESID 4 (F): 6.326 0.285 0.048 -1.224 0.555 0.867 RESID 5 (E): 1.362 -0.906 -0.841 -0.213 2.007 1.021 RESID 6 (C): 1.534 -0.055 -1.476 0.221 -0.214 0.664 RESID 7 (S): -4.625 0.513 2.666 -0.805 0.460 -0.336 RESID 8 (N): 4.523 0.531 2.915 -1.159 -1.014 1.411 RESID 9 (K): -0.242 0.074 0.574 0.634 -1.044 0.578 RESID 10 (T): 2.096 0.001 -0.404 0.715 0.019 0.603 RESID 11 (G): 0.475 ----- -0.780 -0.416 ----- 0.155 RESID 12 (R): -2.108 -0.046 -0.667 -0.840 -0.130 -0.293 RESID 13 (F): -1.196 -0.080 -0.297 1.960 -0.925 0.299 RESID 14 (L): 2.657 0.071 -0.340 1.301 1.534 0.786 RESID 15 (A): -0.460 1.151 0.972 -1.440 0.263 0.036 RESID 16 (T): -0.243 0.173 0.579 -0.299 -0.148 1.117 RESID 17 (E): 3.380 -0.040 1.003 1.302 -1.402 0.669 RESID 18 (I): 2.948 0.328 1.466 1.179 -1.825 0.644 RESID 19 (V): 1.341 0.573 -0.714 -1.323 0.363 0.627 RESID 20 (D): -0.737 0.173 0.544 -0.255 -0.675 0.733 RESID 21 (F): -9.917 0.084 -0.751 0.672 0.064 -1.057 RESID 22 (T): 1.264 0.111 -0.437 0.483 2.015 1.715 RESID 23 (Q): 2.292 -0.394 0.042 0.532 -0.760 1.251 RESID 24 (D): -5.405 -0.367 -0.998 -0.999 0.261 -0.071 RESID 25 (D): -0.978 -0.243 -1.167 1.479 0.529 -0.271 RESID 26 (L): -4.603 -0.907 -2.184 -1.611 -2.777 0.135 RESID 27 (D): 1.501 0.175 -0.013 -0.743 1.669 0.230 RESID 28 (E): 4.760 0.226 -1.248 -1.587 -0.731 -0.211 RESID 29 (N): -2.022 -0.404 1.829 -0.065 -0.172 1.031 RESID 30 (D): 5.331 0.823 -2.477 0.933 -0.271 0.764 RESID 31 (V): -7.712 1.241 -1.815 -2.014 3.441 -0.983 RESID 32 (Y): -5.334 0.240 -0.550 1.584 1.888 1.822 RESID 33 (L): -0.613 0.995 0.215 -2.373 -0.646 0.346 RESID 34 (L): -1.603 0.162 -0.135 0.005 -0.538 1.524 RESID 35 (D): -1.931 0.189 1.022 -0.956 1.451 1.112 RESID 36 (T): 4.157 0.099 0.933 1.179 -1.836 0.886 RESID 37 (W): -0.087 -0.374 -0.208 2.886 -0.391 0.883 RESID 38 (D): 0.973 0.045 ----- -0.197 -0.061 0.484 RESID 39 (Q): -3.802 0.003 -1.136 -0.589 0.693 -0.391 RESID 40 (I): -1.979 0.377 -0.630 -1.845 0.993 0.069 RESID 41 (F): -1.841 0.615 -1.108 -0.058 1.877 0.250 RESID 42 (F): 3.377 0.625 -1.919 -1.057 2.031 1.267 RESID 43 (W): 2.658 0.459 1.127 1.373 2.371 1.156 RESID 44 (I): -0.087 -0.328 -0.367 0.110 0.184 0.510 RESID 45 (G): 5.325 ----- 1.971 1.802 ----- -0.541 RESID 46 (K): 5.482 -0.325 0.134 1.375 -0.812 0.901 RESID 47 (G): -1.011 ----- 1.186 -0.959 ----- 0.942 RESID 48 (A): 2.673 0.431 0.220 0.472 1.339 -0.362 RESID 49 (N): -4.165 0.530 -1.105 -2.067 1.521 0.614 RESID 50 (E): -3.300 -0.114 0.181 0.136 -0.090 -0.182 RESID 51 (S): 0.234 0.193 1.682 0.431 -0.338 0.105 RESID 52 (E): 0.580 0.014 -0.750 -0.454 -0.626 0.255 RESID 53 (K): 0.935 0.106 0.231 1.681 0.410 0.165 RESID 54 (E): 0.346 -0.066 0.879 0.465 0.199 0.862 RESID 55 (A): -0.644 0.128 1.565 -0.213 -1.362 -0.399 RESID 56 (A): 3.922 -0.143 -0.575 0.797 1.277 0.264 RESID 57 (A): -0.013 -0.066 0.478 0.958 -0.673 0.336 RESID 58 (E): -0.391 -0.013 0.140 -0.109 -0.492 -0.364 RESID 59 (T): 3.214 -0.160 -0.268 1.149 0.194 -0.066 RESID 60 (A): 0.431 -0.017 -0.978 0.933 -0.222 0.861 RESID 61 (Q): -4.094 0.049 0.142 -0.405 0.302 -0.585 RESID 62 (E): 2.144 0.015 0.636 0.139 -0.191 0.376 RESID 63 (Y): 2.701 -0.045 1.139 -0.687 -1.221 1.099 RESID 64 (L): -0.689 -0.376 -0.810 0.048 2.147 -0.065 RESID 65 (R): -2.438 0.060 -0.577 0.422 1.307 0.086 RESID 66 (S): -1.754 0.294 -0.677 -0.977 0.676 0.084 RESID 67 (H): 0.466 -0.287 ----- 1.963 -0.837 -0.342 RESID 68 (P): ----- ----- -0.551 ----- 5.534 ----- RESID 69 (G): 17.813 ----- -0.089 1.187 ----- 0.099 RESID 70 (S): 1.065 -0.196 -0.851 -0.287 -0.852 -0.237 RESID 71 (R): -0.055 -0.101 0.361 -1.476 1.207 0.270 RESID 72 (D): 3.297 -0.320 1.541 -0.477 -1.188 0.198 RESID 73 (L): 8.274 -0.123 -0.533 0.060 -1.631 1.466 RESID 74 (D): -0.341 0.266 -0.588 -2.168 -0.378 0.226 RESID 75 (T): 4.214 -0.418 ----- 3.228 1.438 -0.348 RESID 76 (P): ----- -0.179 -1.346 1.343 0.778 ----- RESID 77 (I): 2.575 1.248 -0.098 -1.887 -0.245 0.101 RESID 78 (I): 0.750 0.327 0.233 -1.060 2.170 0.771 RESID 79 (V): 1.327 0.709 -0.085 0.742 -0.435 0.764 RESID 80 (V): 1.956 0.175 -1.440 -1.011 0.307 1.311 RESID 81 (K): -0.054 -0.451 -0.767 0.264 -0.459 0.093 RESID 82 (Q): 0.401 -0.141 0.528 -0.204 0.288 -2.147 RESID 83 (G): 4.610 ----- 1.589 1.039 ----- 1.688 RESID 84 (F): 0.687 0.285 2.764 -0.759 -2.179 1.182 RESID 85 (E): -0.012 -0.716 ----- 4.218 -3.305 1.666 RESID 87 (P): ----- 0.279 0.413 -0.431 -0.511 ----- RESID 88 (T): -5.288 0.064 -1.363 -1.821 0.174 -0.819 RESID 89 (F): -3.218 -0.011 -1.578 -0.789 2.383 -0.379 RESID 90 (T): -9.462 -0.031 0.327 -2.221 0.456 -0.262 RESID 91 (G): -2.332 ----- -0.142 0.582 ----- 0.405 RESID 92 (W): -0.854 0.189 -2.391 0.500 0.265 -0.162 RESID 93 (F): 3.065 0.410 -1.034 -0.022 0.832 0.344 RESID 94 (M): 2.867 0.044 -0.158 1.108 -0.224 0.210 RESID 95 (A): -1.609 0.023 -0.960 0.874 1.889 0.482 RESID 96 (W): -2.649 -0.158 -1.688 0.022 0.558 0.091 RESID 97 (D): 8.140 -0.059 ----- -1.269 -0.862 -0.057 RESID 98 (P): ----- -0.020 -0.122 -0.088 0.550 ----- RESID 99 (L): -1.027 0.013 -0.811 -0.917 -0.639 0.687 RESID 100 (C): 0.210 -0.605 -0.448 -0.278 0.875 -0.947 RESID 101 (W): -4.884 0.176 0.121 1.306 -0.871 -0.306 RESID 102 (S): 0.512 0.234 -1.263 -1.483 1.083 0.175 RESID 103 (D): 0.550 -0.089 -2.289 -1.228 -0.114 0.465 RESID 104 (R): 1.117 0.224 -1.488 -2.187 0.859 0.472 RESID 105 (K): 4.442 -0.071 -0.406 -0.234 0.299 0.259 RESID 106 (S): 2.159 -0.024 ----- -0.266 -0.527 0.533 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 100 Average Difference: -0.489 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 109 Average Difference: -0.094 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 98 Average Difference: 0.201 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 103 Average Difference: 0.020 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 98 Average Difference: -0.171 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 100 Average Difference: -0.349 +/- 0.672 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.169 -0.966 RESID 2 (R): HA 5.050 5.050 4.977 0.073 RESID 2 (R): C 172.726 172.726 174.529 -1.803 RESID 2 (R): CA 55.200 55.200 54.462 0.738 RESID 2 (R): CB 29.900 29.900 32.558 -2.658 RESID 2 (R): H 8.108 8.108 7.853 0.255 RESID 3 (L): N 125.261 125.261 119.233 6.028 RESID 3 (L): HA 5.220 5.220 4.947 0.273 RESID 3 (L): C 174.166 174.166 175.371 -1.205 RESID 3 (L): CA 53.000 53.000 53.156 -0.155 RESID 3 (L): CB 45.400 45.400 45.326 0.074 RESID 3 (L): H 8.542 8.542 8.170 0.372 RESID 4 (F): N 123.490 123.490 116.429 7.061 RESID 4 (F): HA 5.100 5.100 4.756 0.344 RESID 4 (F): C 174.820 174.820 174.430 0.390 RESID 4 (F): CA 56.290 56.290 57.287 -0.997 RESID 4 (F): CB 41.350 41.350 41.077 0.273 RESID 4 (F): H 9.591 9.591 8.657 0.934 RESID 5 (E): N 125.718 125.718 125.184 0.534 RESID 5 (E): HA 4.020 4.020 4.736 -0.716 RESID 5 (E): C 174.892 174.892 175.861 -0.969 RESID 5 (E): CA 56.100 56.100 56.260 -0.160 RESID 5 (E): CB 32.850 32.850 30.092 2.758 RESID 5 (E): H 9.484 9.484 8.559 0.925 RESID 6 (C): N 127.915 127.915 126.279 1.636 RESID 6 (C): HA 5.020 5.020 5.049 -0.029 RESID 6 (C): C 172.378 172.378 173.886 -1.508 RESID 6 (C): CA 58.000 58.000 57.441 0.559 RESID 6 (C): CB 29.300 29.300 29.198 0.102 RESID 6 (C): H 8.937 8.937 8.336 0.601 RESID 7 (S): N 113.574 113.574 118.463 -4.889 RESID 7 (S): HA 5.420 5.420 4.915 0.505 RESID 7 (S): C 175.632 175.632 173.036 2.596 RESID 7 (S): CA 55.400 55.400 56.777 -1.377 RESID 7 (S): CB 65.900 65.900 66.088 -0.188 RESID 7 (S): H 7.873 7.873 8.193 -0.320 RESID 8 (N): N 126.153 126.153 121.545 4.608 RESID 8 (N): HA 5.640 5.640 5.116 0.524 RESID 8 (N): C 178.392 178.392 175.687 2.705 RESID 8 (N): CA 51.500 51.500 52.780 -1.280 RESID 8 (N): CB 38.100 38.100 39.072 -0.972 RESID 8 (N): H 10.299 10.299 8.581 1.718 RESID 9 (K): N 123.420 123.420 123.698 -0.278 RESID 9 (K): HA 4.230 4.230 4.165 0.065 RESID 9 (K): C 177.891 177.891 177.347 0.544 RESID 9 (K): CA 59.800 59.800 59.163 0.637 RESID 9 (K): CB 31.900 31.900 32.903 -1.003 RESID 9 (K): H 9.064 9.064 8.494 0.570 RESID 10 (T): N 110.292 110.292 108.338 1.954 RESID 10 (T): HA 4.480 4.480 4.480 0.000 RESID 10 (T): C 175.392 175.392 175.805 -0.413 RESID 10 (T): CA 63.100 63.100 62.386 0.714 RESID 10 (T): CB 70.100 70.100 70.029 0.071 RESID 10 (T): H 8.525 8.525 7.917 0.608 RESID 11 (G): N 110.668 110.668 110.188 0.480 RESID 11 (G): C 172.867 172.867 173.673 -0.806 RESID 11 (G): CA 44.700 44.700 45.110 -0.410 RESID 11 (G): H 8.266 8.266 8.115 0.151 RESID 12 (R): N 118.170 118.170 120.307 -2.137 RESID 12 (R): HA 4.660 4.660 4.712 -0.052 RESID 12 (R): C 173.924 173.924 174.585 -0.661 RESID 12 (R): CA 53.900 53.900 54.741 -0.841 RESID 12 (R): CB 32.800 32.800 32.927 -0.127 RESID 12 (R): H 7.538 7.538 7.843 -0.305 RESID 13 (F): N 121.956 121.956 123.076 -1.120 RESID 13 (F): HA 4.534 4.534 4.630 -0.096 RESID 13 (F): C 174.005 174.005 174.305 -0.300 RESID 13 (F): CA 59.500 59.500 57.494 2.006 RESID 13 (F): CB 39.000 39.000 39.956 -0.956 RESID 13 (F): H 8.926 8.926 8.633 0.293 RESID 14 (L): N 129.824 129.824 127.206 2.618 RESID 14 (L): HA 4.310 4.310 4.241 0.069 RESID 14 (L): C 173.801 173.801 174.168 -0.367 RESID 14 (L): CA 54.200 54.200 52.866 1.334 RESID 14 (L): CB 46.600 46.600 44.962 1.638 RESID 14 (L): H 8.114 8.114 7.352 0.762 RESID 15 (A): N 125.201 125.201 125.465 -0.264 RESID 15 (A): HA 5.530 5.530 4.392 1.138 RESID 15 (A): C 177.178 177.178 176.556 0.622 RESID 15 (A): CA 49.800 49.800 51.348 -1.548 RESID 15 (A): CB 20.800 20.800 20.208 0.592 RESID 15 (A): H 8.234 8.234 8.189 0.045 RESID 16 (T): N 119.393 119.393 119.061 0.332 RESID 16 (T): HA 4.654 4.654 4.538 0.116 RESID 16 (T): C 173.434 173.434 172.394 1.040 RESID 16 (T): CA 61.261 61.261 60.896 0.365 RESID 16 (T): CB 71.500 71.500 71.609 -0.109 RESID 16 (T): H 9.149 9.149 7.986 1.163 RESID 17 (E): N 128.928 128.928 123.137 5.791 RESID 17 (E): HA 4.390 4.390 4.449 -0.059 RESID 17 (E): C 175.799 175.799 175.003 0.796 RESID 17 (E): CA 56.800 56.800 54.839 1.962 RESID 17 (E): CB 29.400 29.400 31.925 -2.525 RESID 17 (E): H 9.269 9.269 8.525 0.744 RESID 18 (I): N 129.185 129.185 125.944 3.241 RESID 18 (I): HA 4.390 4.390 4.077 0.313 RESID 18 (I): C 176.202 176.202 174.621 1.581 RESID 18 (I): CA 59.700 59.700 58.581 1.119 RESID 18 (I): CB 38.100 38.100 39.711 -1.611 RESID 18 (I): H 8.814 8.814 8.280 0.534 RESID 19 (V): N 127.068 127.068 126.384 0.684 RESID 19 (V): HA 4.280 4.280 3.657 0.623 RESID 19 (V): C 175.632 175.632 175.725 -0.093 RESID 19 (V): CA 62.600 62.600 63.745 -1.145 RESID 19 (V): CB 32.500 32.500 32.343 0.157 RESID 19 (V): H 8.600 8.600 8.096 0.504 RESID 20 (D): N 122.793 122.793 123.365 -0.572 RESID 20 (D): HA 4.290 4.290 4.127 0.163 RESID 20 (D): C 175.742 175.742 175.224 0.518 RESID 20 (D): CA 55.100 55.100 55.346 -0.246 RESID 20 (D): CB 39.000 39.000 39.845 -0.845 RESID 20 (D): H 9.037 9.037 8.266 0.771 RESID 21 (F): N 113.443 113.443 123.597 -10.154 RESID 21 (F): HA 4.810 4.810 4.672 0.138 RESID 21 (F): C 175.062 175.062 175.293 -0.231 RESID 21 (F): CA 56.200 56.200 55.247 0.953 RESID 21 (F): CB 41.900 41.900 42.267 -0.367 RESID 21 (F): H 6.542 6.542 7.546 -1.004 RESID 22 (T): N 112.200 112.200 112.155 0.045 RESID 22 (T): HA 4.900 4.900 4.882 0.018 RESID 22 (T): C 175.307 175.307 175.656 -0.349 RESID 22 (T): CA 60.400 60.400 60.593 -0.193 RESID 22 (T): CB 73.300 73.300 71.033 2.267 RESID 22 (T): H 9.640 9.640 8.121 1.519 RESID 23 (Q): N 122.406 122.406 118.703 3.703 RESID 23 (Q): HA 3.680 3.680 4.138 -0.458 RESID 23 (Q): C 176.527 176.527 177.350 -0.823 RESID 23 (Q): CA 59.000 59.000 58.633 0.367 RESID 23 (Q): CB 27.600 27.600 28.445 -0.845 RESID 23 (Q): H 9.766 9.766 8.773 0.993 RESID 24 (D): N 114.153 114.153 120.020 -5.867 RESID 24 (D): HA 4.100 4.100 4.459 -0.359 RESID 24 (D): C 176.528 176.528 177.404 -0.876 RESID 24 (D): CA 55.900 55.900 56.699 -0.799 RESID 24 (D): CB 40.760 40.760 40.485 0.275 RESID 24 (D): H 7.760 7.760 7.830 -0.070 RESID 25 (D): N 116.379 116.379 117.011 -0.632 RESID 25 (D): HA 4.540 4.540 4.710 -0.170 RESID 25 (D): C 175.059 175.059 176.168 -1.109 RESID 25 (D): CA 56.200 56.200 55.104 1.096 RESID 25 (D): CB 42.500 42.500 41.547 0.953 RESID 25 (D): H 7.655 7.655 8.005 -0.350 RESID 26 (L): N 118.095 118.095 122.450 -4.355 RESID 26 (L): HA 3.280 3.280 4.144 -0.864 RESID 26 (L): C 174.177 174.177 176.455 -2.278 RESID 26 (L): CA 53.900 53.900 55.360 -1.460 RESID 26 (L): CB 39.300 39.300 40.755 -1.455 RESID 26 (L): H 7.309 7.309 7.216 0.093 RESID 27 (D): N 127.757 127.757 127.637 0.120 RESID 27 (D): HA 4.800 4.800 4.604 0.196 RESID 27 (D): C 177.178 177.178 177.102 0.076 RESID 27 (D): CA 54.500 54.500 54.577 -0.077 RESID 27 (D): CB 43.500 43.500 41.529 1.970 RESID 27 (D): H 8.612 8.612 8.434 0.178 RESID 28 (E): N 124.674 124.674 119.440 5.234 RESID 28 (E): HA 4.390 4.390 4.192 0.198 RESID 28 (E): C 175.019 175.019 176.749 -1.730 RESID 28 (E): CA 57.700 57.700 58.519 -0.819 RESID 28 (E): CB 29.600 29.600 30.227 -0.627 RESID 28 (E): H 8.632 8.632 8.712 -0.080 RESID 29 (N): N 115.882 115.882 118.849 -2.967 RESID 29 (N): HA 4.630 4.630 4.927 -0.297 RESID 29 (N): C 175.382 175.382 173.631 1.751 RESID 29 (N): CA 52.800 52.800 52.814 -0.014 RESID 29 (N): CB 40.000 40.000 39.162 0.838 RESID 29 (N): H 9.360 9.360 8.278 1.082 RESID 30 (D): N 127.013 127.013 121.970 5.043 RESID 30 (D): HA 5.550 5.550 4.801 0.749 RESID 30 (D): C 172.009 172.009 174.830 -2.821 RESID 30 (D): CA 54.200 54.200 53.379 0.821 RESID 30 (D): CB 44.800 44.800 44.642 0.159 RESID 30 (D): H 8.710 8.710 8.628 0.082 RESID 31 (V): N 112.784 112.784 120.673 -7.889 RESID 31 (V): HA 5.400 5.400 4.309 1.091 RESID 31 (V): C 173.273 173.273 174.917 -1.644 RESID 31 (V): CA 60.000 60.000 62.213 -2.213 RESID 31 (V): CB 34.800 34.800 31.561 3.239 RESID 31 (V): H 7.364 7.364 8.411 -1.047 RESID 32 (Y): N 120.917 120.917 126.876 -5.959 RESID 32 (Y): HA 5.670 5.670 5.395 0.275 RESID 32 (Y): C 174.735 174.735 175.311 -0.576 RESID 32 (Y): CA 56.800 56.800 55.789 1.011 RESID 32 (Y): CB 43.100 43.100 41.526 1.575 RESID 32 (Y): H 9.698 9.698 8.147 1.551 RESID 33 (L): N 119.790 119.790 120.674 -0.884 RESID 33 (L): HA 5.710 5.710 4.263 1.447 RESID 33 (L): C 175.551 175.551 174.989 0.562 RESID 33 (L): CA 52.480 52.480 54.846 -2.365 RESID 33 (L): CB 44.285 44.285 44.859 -0.575 RESID 33 (L): H 9.111 9.111 8.755 0.356 RESID 34 (L): N 125.829 125.829 127.652 -1.823 RESID 34 (L): HA 5.410 5.410 5.176 0.234 RESID 34 (L): C 174.819 174.819 174.729 0.090 RESID 34 (L): CA 53.320 53.320 53.315 0.005 RESID 34 (L): CB 44.580 44.580 44.842 -0.262 RESID 34 (L): H 9.847 9.847 8.033 1.814 RESID 35 (D): N 126.739 126.739 128.287 -1.548 RESID 35 (D): HA 5.140 5.140 4.968 0.172 RESID 35 (D): C 176.690 176.690 175.599 1.091 RESID 35 (D): CA 53.600 53.600 54.023 -0.423 RESID 35 (D): CB 42.200 42.200 40.912 1.288 RESID 35 (D): H 9.740 9.740 8.526 1.214 RESID 36 (T): N 118.603 118.603 114.136 4.467 RESID 36 (T): HA 4.290 4.290 4.285 0.005 RESID 36 (T): C 175.471 175.471 174.398 1.073 RESID 36 (T): CA 60.800 60.800 59.386 1.414 RESID 36 (T): CB 68.500 68.500 70.684 -2.184 RESID 36 (T): H 8.596 8.596 7.839 0.757 RESID 37 (W): N 122.021 122.021 122.252 -0.231 RESID 37 (W): HA 4.050 4.050 4.492 -0.442 RESID 37 (W): C 177.341 177.341 176.413 0.928 RESID 37 (W): CA 61.800 61.800 59.383 2.417 RESID 37 (W): CB 29.000 29.000 29.606 -0.606 RESID 37 (W): H 9.090 9.090 8.287 0.803 RESID 38 (D): N 117.786 117.786 117.905 -0.119 RESID 38 (D): HA 4.390 4.390 4.759 -0.369 RESID 38 (D): CA 56.000 56.000 56.086 -0.086 RESID 38 (D): CB 41.300 41.300 42.285 -0.985 RESID 38 (D): H 8.676 8.676 7.834 0.842 RESID 39 (Q): N 110.693 110.693 114.812 -4.119 RESID 39 (Q): HA 4.490 4.490 4.502 -0.012 RESID 39 (Q): C 173.398 173.398 174.393 -0.995 RESID 39 (Q): CA 54.800 54.800 55.348 -0.548 RESID 39 (Q): CB 32.200 32.200 31.863 0.337 RESID 39 (Q): H 7.325 7.325 8.071 -0.746 RESID 40 (I): N 120.287 120.287 122.864 -2.577 RESID 40 (I): HA 4.980 4.980 4.651 0.329 RESID 40 (I): C 175.143 175.143 175.994 -0.851 RESID 40 (I): CA 60.100 60.100 61.525 -1.425 RESID 40 (I): CB 39.700 39.700 38.545 1.155 RESID 40 (I): H 8.663 8.663 8.659 0.004 RESID 41 (F): N 124.653 124.653 127.698 -3.045 RESID 41 (F): HA 5.490 5.490 4.883 0.607 RESID 41 (F): C 174.167 174.167 175.143 -0.976 RESID 41 (F): CA 57.400 57.400 57.563 -0.163 RESID 41 (F): CB 42.200 42.200 40.055 2.145 RESID 41 (F): H 9.555 9.555 9.336 0.219 RESID 42 (F): N 128.681 128.681 125.358 3.323 RESID 42 (F): HA 5.580 5.580 4.889 0.691 RESID 42 (F): C 172.940 172.940 174.880 -1.940 RESID 42 (F): CA 54.700 54.700 57.495 -2.795 RESID 42 (F): CB 41.000 41.000 39.868 1.131 RESID 42 (F): H 9.647 9.647 8.529 1.118 RESID 43 (W): N 128.634 128.634 126.637 1.997 RESID 43 (W): HA 5.280 5.280 4.800 0.480 RESID 43 (W): C 175.877 175.877 174.731 1.146 RESID 43 (W): CA 58.000 58.000 56.451 1.549 RESID 43 (W): CB 32.200 32.200 29.677 2.523 RESID 43 (W): H 9.997 9.997 8.883 1.114 RESID 44 (I): N 126.166 126.166 126.267 -0.101 RESID 44 (I): HA 4.150 4.150 4.577 -0.427 RESID 44 (I): C 175.190 175.190 175.654 -0.464 RESID 44 (I): CA 60.500 60.500 58.941 1.559 RESID 44 (I): CB 39.300 39.300 38.370 0.930 RESID 44 (I): H 8.359 8.359 7.843 0.516 RESID 45 (G): N 119.260 119.260 113.526 5.734 RESID 45 (G): C 176.163 176.163 174.423 1.740 RESID 45 (G): CA 46.600 46.600 44.514 2.086 RESID 45 (G): H 7.603 7.603 8.344 -0.741 RESID 46 (K): N 124.868 124.868 119.345 5.523 RESID 46 (K): HA 4.070 4.070 4.414 -0.344 RESID 46 (K): C 177.700 177.700 177.428 0.272 RESID 46 (K): CA 59.200 59.200 57.559 1.641 RESID 46 (K): CB 32.400 32.400 33.254 -0.854 RESID 46 (K): H 9.104 9.104 8.202 0.902 RESID 47 (G): N 106.230 106.230 107.401 -1.171 RESID 47 (G): C 175.326 175.326 174.102 1.224 RESID 47 (G): CA 44.200 44.200 45.175 -0.975 RESID 47 (G): H 8.954 8.954 8.012 0.942 RESID 48 (A): N 125.925 125.925 122.869 3.056 RESID 48 (A): HA 4.620 4.620 4.238 0.382 RESID 48 (A): C 177.829 177.829 177.544 0.285 RESID 48 (A): CA 52.700 52.700 52.574 0.126 RESID 48 (A): CB 19.900 19.900 19.055 0.845 RESID 48 (A): H 7.484 7.484 7.720 -0.236 RESID 49 (N): N 119.683 119.683 122.856 -3.173 RESID 49 (N): HA 5.100 5.100 4.567 0.533 RESID 49 (N): C 175.874 175.874 177.009 -1.135 RESID 49 (N): CA 51.600 51.600 54.009 -2.409 RESID 49 (N): CB 41.000 41.000 39.477 1.523 RESID 49 (N): H 8.921 8.921 9.053 -0.132 RESID 50 (E): N 118.057 118.057 120.717 -2.660 RESID 50 (E): HA 4.000 4.000 4.080 -0.080 RESID 50 (E): C 178.722 178.722 178.151 0.571 RESID 50 (E): CA 59.600 59.600 59.641 -0.041 RESID 50 (E): CB 29.600 29.600 29.602 -0.002 RESID 50 (E): H 8.828 8.828 8.960 -0.133 RESID 51 (S): N 115.397 115.397 114.813 0.584 RESID 51 (S): HA 4.350 4.350 4.232 0.118 RESID 51 (S): C 177.932 177.932 176.365 1.567 RESID 51 (S): CA 61.800 61.800 61.387 0.413 RESID 51 (S): CB 62.700 62.700 62.900 -0.200 RESID 51 (S): H 8.401 8.401 8.411 -0.010 RESID 52 (E): N 122.271 122.271 122.265 0.006 RESID 52 (E): HA 4.100 4.100 4.135 -0.035 RESID 52 (E): C 177.665 177.665 178.539 -0.874 RESID 52 (E): CA 59.200 59.200 59.910 -0.710 RESID 52 (E): CB 28.400 28.400 28.956 -0.556 RESID 52 (E): H 8.566 8.566 8.375 0.191 RESID 53 (K): N 119.319 119.319 118.530 0.789 RESID 53 (K): HA 4.040 4.040 4.077 -0.037 RESID 53 (K): C 178.727 178.727 178.650 0.077 RESID 53 (K): CA 60.900 60.900 59.395 1.505 RESID 53 (K): CB 32.600 32.600 32.275 0.325 RESID 53 (K): H 7.704 7.704 7.590 0.114 RESID 54 (E): N 119.268 119.268 118.943 0.325 RESID 54 (E): HA 4.060 4.060 4.094 -0.034 RESID 54 (E): C 179.211 179.211 178.320 0.891 RESID 54 (E): CA 59.500 59.500 59.078 0.422 RESID 54 (E): CB 29.900 29.900 29.633 0.267 RESID 54 (E): H 8.173 8.173 7.298 0.875 RESID 55 (A): N 121.311 121.311 121.982 -0.671 RESID 55 (A): HA 3.950 3.950 3.816 0.134 RESID 55 (A): C 180.920 180.920 179.366 1.554 RESID 55 (A): CA 54.500 54.500 54.693 -0.193 RESID 55 (A): CB 15.800 15.800 17.110 -1.310 RESID 55 (A): H 7.954 7.954 8.371 -0.417 RESID 56 (A): N 123.395 123.395 119.310 4.085 RESID 56 (A): HA 4.020 4.020 4.239 -0.219 RESID 56 (A): C 178.383 178.383 179.084 -0.701 RESID 56 (A): CA 55.400 55.400 54.721 0.679 RESID 56 (A): CB 19.600 19.600 18.474 1.126 RESID 56 (A): H 8.393 8.393 8.128 0.265 RESID 57 (A): N 120.754 120.754 121.021 -0.267 RESID 57 (A): HA 3.920 3.920 4.562 -0.642 RESID 57 (A): C 180.433 180.433 179.955 0.478 RESID 57 (A): CA 55.700 55.700 54.931 0.769 RESID 57 (A): CB 17.700 17.700 18.300 -0.600 RESID 57 (A): H 7.690 7.690 7.453 0.237 RESID 58 (E): N 118.337 118.337 118.783 -0.446 RESID 58 (E): HA 4.100 4.100 4.041 0.059 RESID 58 (E): C 179.210 179.210 179.089 0.121 RESID 58 (E): CA 59.200 59.200 59.378 -0.178 RESID 58 (E): CB 29.300 29.300 29.703 -0.403 RESID 58 (E): H 7.423 7.423 7.957 -0.534 RESID 59 (T): N 118.744 118.744 115.168 3.576 RESID 59 (T): HA 3.860 3.860 4.035 -0.175 RESID 59 (T): C 175.722 175.722 175.801 -0.079 RESID 59 (T): CA 67.420 67.420 66.326 1.094 RESID 59 (T): CB 68.590 68.590 68.519 0.070 RESID 59 (T): H 8.354 8.354 8.393 -0.039 RESID 60 (A): N 122.991 122.991 122.039 0.952 RESID 60 (A): HA 3.730 3.730 3.873 -0.143 RESID 60 (A): C 178.155 178.155 179.255 -1.100 RESID 60 (A): CA 55.700 55.700 54.678 1.022 RESID 60 (A): CB 17.800 17.800 18.135 -0.335 RESID 60 (A): H 8.294 8.294 7.611 0.683 RESID 61 (Q): N 113.649 113.649 116.717 -3.068 RESID 61 (Q): HA 3.990 3.990 3.898 0.092 RESID 61 (Q): C 178.640 178.640 178.105 0.535 RESID 61 (Q): CA 58.920 58.920 59.594 -0.674 RESID 61 (Q): CB 28.460 28.460 28.156 0.304 RESID 61 (Q): H 7.215 7.215 7.871 -0.656 RESID 62 (E): N 120.684 120.684 118.180 2.504 RESID 62 (E): HA 4.040 4.040 4.069 -0.029 RESID 62 (E): C 179.047 179.047 178.639 0.408 RESID 62 (E): CA 59.200 59.200 59.135 0.066 RESID 62 (E): CB 29.300 29.300 29.061 0.239 RESID 62 (E): H 8.126 8.126 7.953 0.173 RESID 63 (Y): N 122.118 122.118 120.206 1.912 RESID 63 (Y): HA 4.230 4.230 4.293 -0.063 RESID 63 (Y): C 178.643 178.643 177.536 1.107 RESID 63 (Y): CA 60.100 60.100 60.687 -0.587 RESID 63 (Y): CB 37.800 37.800 38.914 -1.115 RESID 63 (Y): H 8.796 8.796 7.725 1.071 RESID 64 (L): N 119.163 119.163 120.075 -0.912 RESID 64 (L): HA 3.680 3.680 3.902 -0.222 RESID 64 (L): C 178.475 178.475 179.270 -0.795 RESID 64 (L): CA 58.000 58.000 58.021 -0.021 RESID 64 (L): CB 42.500 42.500 40.381 2.119 RESID 64 (L): H 7.799 7.799 7.810 -0.011 RESID 65 (R): N 116.868 116.868 118.836 -1.968 RESID 65 (R): HA 4.070 4.070 3.963 0.107 RESID 65 (R): C 177.464 177.464 178.072 -0.608 RESID 65 (R): CA 58.600 58.600 58.727 -0.127 RESID 65 (R): CB 30.800 30.800 29.765 1.035 RESID 65 (R): H 7.842 7.842 7.761 0.081 RESID 66 (S): N 112.527 112.527 113.978 -1.451 RESID 66 (S): HA 4.360 4.360 4.208 0.152 RESID 66 (S): C 174.087 174.087 175.300 -1.213 RESID 66 (S): CA 59.440 59.440 60.345 -0.905 RESID 66 (S): CB 64.120 64.120 63.484 0.636 RESID 66 (S): H 7.907 7.907 7.785 0.122 RESID 67 (H): N 123.090 123.090 122.258 0.832 RESID 67 (H): HA 4.660 4.660 4.882 -0.222 RESID 67 (H): CA 55.400 55.400 52.694 2.706 RESID 67 (H): CB 29.600 29.600 30.187 -0.587 RESID 67 (H): H 7.515 7.515 7.724 -0.209 RESID 68 (P): C 176.365 176.365 176.887 -0.522 RESID 68 (P): CB 38.360 38.360 32.865 5.495 RESID 69 (G): N 124.202 124.202 106.430 17.772 RESID 69 (G): C 174.331 174.331 174.435 -0.104 RESID 69 (G): CA 45.700 45.700 44.425 1.275 RESID 69 (G): H 8.166 8.166 8.026 0.140 RESID 70 (S): N 115.467 115.467 114.394 1.073 RESID 70 (S): HA 4.450 4.450 4.594 -0.144 RESID 70 (S): C 174.329 174.329 175.200 -0.871 RESID 70 (S): CA 58.640 58.640 59.039 -0.399 RESID 70 (S): CB 63.040 63.040 63.919 -0.879 RESID 70 (S): H 8.280 8.280 8.485 -0.205 RESID 71 (R): N 120.585 120.585 121.530 -0.945 RESID 71 (R): HA 4.230 4.230 4.343 -0.113 RESID 71 (R): C 175.793 175.793 176.126 -0.333 RESID 71 (R): CA 55.100 55.100 56.285 -1.185 RESID 71 (R): CB 31.400 31.400 30.174 1.226 RESID 71 (R): H 8.341 8.341 8.126 0.215 RESID 72 (D): N 120.258 120.258 118.631 1.627 RESID 72 (D): HA 4.440 4.440 4.688 -0.248 RESID 72 (D): C 178.038 178.038 176.615 1.423 RESID 72 (D): CA 54.530 54.530 56.019 -1.489 RESID 72 (D): CB 40.770 40.770 41.238 -0.468 RESID 72 (D): H 8.471 8.471 8.332 0.139 RESID 73 (L): N 127.518 127.518 118.548 8.970 RESID 73 (L): HA 4.090 4.090 4.240 -0.150 RESID 73 (L): C 177.417 177.417 177.873 -0.456 RESID 73 (L): CA 57.000 57.000 56.733 0.267 RESID 73 (L): CB 41.000 41.000 42.658 -1.658 RESID 73 (L): H 8.826 8.826 7.413 1.413 RESID 74 (D): N 117.787 117.787 118.466 -0.679 RESID 74 (D): HA 4.740 4.740 4.429 0.311 RESID 74 (D): C 175.765 175.765 176.367 -0.602 RESID 74 (D): CA 53.900 53.900 56.267 -2.367 RESID 74 (D): CB 40.470 40.470 40.992 -0.522 RESID 74 (D): H 8.480 8.480 8.345 0.135 RESID 75 (T): N 119.682 119.682 115.352 4.330 RESID 75 (T): HA 4.210 4.210 4.722 -0.512 RESID 75 (T): CA 62.440 62.440 59.372 3.068 RESID 75 (T): CB 70.940 70.940 69.914 1.026 RESID 75 (T): H 7.303 7.303 7.885 -0.582 RESID 76 (P): HA 4.240 4.240 4.478 -0.238 RESID 76 (P): C 174.823 174.823 176.220 -1.397 RESID 76 (P): CA 63.600 63.600 62.278 1.322 RESID 76 (P): CB 33.100 33.100 32.356 0.744 RESID 77 (I): N 121.906 121.906 119.852 2.054 RESID 77 (I): HA 4.990 4.990 3.944 1.046 RESID 77 (I): C 176.571 176.571 176.698 -0.127 RESID 77 (I): CA 59.500 59.500 61.377 -1.877 RESID 77 (I): CB 38.100 38.100 38.599 -0.499 RESID 77 (I): H 8.052 8.052 8.069 -0.017 RESID 78 (I): N 130.054 130.054 128.462 1.592 RESID 78 (I): HA 4.300 4.300 4.046 0.254 RESID 78 (I): C 175.471 175.471 175.637 -0.166 RESID 78 (I): CA 59.800 59.800 60.500 -0.700 RESID 78 (I): CB 39.300 39.300 35.966 3.334 RESID 78 (I): H 8.977 8.977 8.314 0.663 RESID 79 (V): N 130.072 130.072 127.615 2.457 RESID 79 (V): HA 4.690 4.690 3.914 0.776 RESID 79 (V): C 176.024 176.024 175.991 0.033 RESID 79 (V): CA 63.900 63.900 63.562 0.338 RESID 79 (V): CB 31.700 31.700 31.928 -0.228 RESID 79 (V): H 8.872 8.872 7.925 0.947 RESID 80 (V): N 129.055 129.055 126.555 2.500 RESID 80 (V): HA 4.420 4.420 4.292 0.128 RESID 80 (V): C 173.028 173.028 174.636 -1.608 RESID 80 (V): CA 60.000 60.000 60.704 -0.704 RESID 80 (V): CB 35.400 35.400 34.128 1.272 RESID 80 (V): H 9.608 9.608 8.315 1.293 RESID 81 (K): N 123.854 123.854 123.624 0.230 RESID 81 (K): HA 4.170 4.170 4.551 -0.381 RESID 81 (K): C 175.225 175.225 175.961 -0.736 RESID 81 (K): CA 55.100 55.100 54.909 0.191 RESID 81 (K): CB 34.200 34.200 34.377 -0.177 RESID 81 (K): H 8.441 8.441 8.304 0.137 RESID 82 (Q): N 121.237 121.237 121.529 -0.292 RESID 82 (Q): HA 3.960 3.960 4.100 -0.140 RESID 82 (Q): C 177.016 177.016 175.978 1.038 RESID 82 (Q): CA 56.500 56.500 56.576 -0.076 RESID 82 (Q): CB 28.100 28.100 27.716 0.384 RESID 82 (Q): H 6.493 6.493 8.745 -2.252 RESID 83 (G): N 118.629 118.629 112.058 6.571 RESID 83 (G): C 174.491 174.491 173.122 1.369 RESID 83 (G): CA 45.400 45.400 44.356 1.044 RESID 83 (G): H 10.072 10.072 8.082 1.990 RESID 84 (F): N 120.834 120.834 119.803 1.031 RESID 84 (F): HA 4.910 4.910 4.606 0.304 RESID 84 (F): C 177.056 177.056 174.199 2.857 RESID 84 (F): CA 56.500 56.500 57.303 -0.803 RESID 84 (F): CB 38.700 38.700 41.030 -2.330 RESID 84 (F): H 8.431 8.431 7.240 1.191 RESID 85 (E): N 125.174 125.174 125.166 0.008 RESID 85 (E): HA 4.110 4.110 4.849 -0.739 RESID 85 (E): CA 56.880 56.880 52.436 4.444 RESID 85 (E): CB 28.170 28.170 31.348 -3.178 RESID 85 (E): H 10.207 10.207 8.519 1.688 RESID 87 (P): HA 4.750 4.750 4.450 0.300 RESID 87 (P): C 178.401 178.401 178.000 0.401 RESID 87 (P): CA 64.500 64.500 64.967 -0.467 RESID 87 (P): CB 31.400 31.400 31.880 -0.480 RESID 88 (T): N 107.088 107.088 112.366 -5.278 RESID 88 (T): HA 4.080 4.080 3.984 0.096 RESID 88 (T): C 174.325 174.325 175.581 -1.256 RESID 88 (T): CA 63.200 63.200 64.985 -1.785 RESID 88 (T): CB 68.300 68.300 68.044 0.256 RESID 88 (T): H 7.316 7.316 8.146 -0.830 RESID 89 (F): N 119.031 119.031 122.031 -3.000 RESID 89 (F): HA 3.920 3.920 3.893 0.027 RESID 89 (F): C 175.661 175.661 177.204 -1.543 RESID 89 (F): CA 60.000 60.000 60.658 -0.658 RESID 89 (F): CB 41.060 41.060 38.694 2.366 RESID 89 (F): H 7.437 7.437 7.741 -0.304 RESID 90 (T): N 107.216 107.216 116.658 -9.442 RESID 90 (T): HA 3.210 3.210 3.138 0.072 RESID 90 (T): C 177.340 177.340 176.655 0.685 RESID 90 (T): CA 65.000 65.000 67.295 -2.295 RESID 90 (T): CB 68.200 68.200 67.773 0.427 RESID 90 (T): H 7.675 7.675 7.872 -0.197 RESID 91 (G): N 106.674 106.674 109.055 -2.381 RESID 91 (G): C 174.591 174.591 174.495 0.096 RESID 91 (G): CA 46.300 46.300 45.747 0.553 RESID 91 (G): H 7.865 7.865 7.346 0.519 RESID 92 (W): N 117.951 117.951 118.741 -0.790 RESID 92 (W): HA 4.490 4.490 4.279 0.211 RESID 92 (W): C 174.042 174.042 176.403 -2.361 RESID 92 (W): CA 57.470 57.470 56.867 0.603 RESID 92 (W): CB 29.630 29.630 29.386 0.244 RESID 92 (W): H 7.018 7.018 7.141 -0.123 RESID 93 (F): N 118.863 118.863 115.934 2.929 RESID 93 (F): HA 4.610 4.610 4.210 0.400 RESID 93 (F): C 175.872 175.872 177.000 -1.128 RESID 93 (F): CA 56.900 56.900 56.834 0.066 RESID 93 (F): CB 40.800 40.800 39.941 0.859 RESID 93 (F): H 7.956 7.956 7.595 0.361 RESID 94 (M): N 121.781 121.781 119.222 2.559 RESID 94 (M): HA 4.200 4.200 4.192 0.008 RESID 94 (M): C 175.794 175.794 175.937 -0.143 RESID 94 (M): CA 57.900 57.900 56.738 1.162 RESID 94 (M): CB 32.300 32.300 32.516 -0.216 RESID 94 (M): H 8.825 8.825 8.566 0.259 RESID 95 (A): N 120.648 120.648 122.226 -1.578 RESID 95 (A): HA 4.440 4.440 4.438 0.002 RESID 95 (A): C 175.600 175.600 176.501 -0.901 RESID 95 (A): CA 51.800 51.800 50.923 0.877 RESID 95 (A): CB 20.800 20.800 18.941 1.859 RESID 95 (A): H 8.037 8.037 7.557 0.480 RESID 96 (W): N 121.009 121.009 123.648 -2.639 RESID 96 (W): HA 4.210 4.210 4.365 -0.155 RESID 96 (W): C 174.409 174.409 176.061 -1.652 RESID 96 (W): CA 57.800 57.800 57.864 -0.064 RESID 96 (W): CB 30.500 30.500 29.944 0.556 RESID 96 (W): H 8.481 8.481 8.416 0.065 RESID 97 (D): N 128.963 128.963 121.171 7.792 RESID 97 (D): HA 5.090 5.090 5.127 -0.037 RESID 97 (D): CA 49.560 49.560 50.825 -1.265 RESID 97 (D): CB 42.530 42.530 42.801 -0.271 RESID 97 (D): H 8.850 8.850 8.903 -0.053 RESID 98 (P): HA 4.510 4.510 4.507 0.003 RESID 98 (P): C 177.169 177.169 177.352 -0.183 RESID 98 (P): CA 64.200 64.200 64.158 0.042 RESID 98 (P): CB 32.570 32.570 32.004 0.566 RESID 99 (L): N 118.381 118.381 119.026 -0.645 RESID 99 (L): HA 4.530 4.530 4.501 0.029 RESID 99 (L): C 177.338 177.338 178.191 -0.853 RESID 99 (L): CA 54.550 54.550 55.057 -0.507 RESID 99 (L): CB 40.750 40.750 41.349 -0.599 RESID 99 (L): H 8.372 8.372 7.639 0.733 RESID 100 (C): N 119.396 119.396 119.131 0.265 RESID 100 (C): HA 3.610 3.610 4.228 -0.618 RESID 100 (C): C 174.820 174.820 175.905 -1.085 RESID 100 (C): CA 61.500 61.500 61.814 -0.314 RESID 100 (C): CB 27.300 27.300 26.587 0.713 RESID 100 (C): H 7.052 7.052 7.960 -0.908 RESID 101 (W): N 115.737 115.737 121.142 -5.405 RESID 101 (W): HA 4.780 4.780 4.628 0.152 RESID 101 (W): C 176.485 176.485 176.004 0.481 RESID 101 (W): CA 58.900 58.900 57.411 1.489 RESID 101 (W): CB 28.100 28.100 29.009 -0.909 RESID 101 (W): H 7.625 7.625 7.924 -0.299 RESID 102 (S): N 115.896 115.896 115.686 0.210 RESID 102 (S): HA 4.520 4.520 4.236 0.284 RESID 102 (S): C 174.333 174.333 175.394 -1.061 RESID 102 (S): CA 59.200 59.200 60.993 -1.794 RESID 102 (S): CB 64.100 64.100 62.932 1.168 RESID 102 (S): H 7.916 7.916 7.784 0.132 RESID 103 (D): N 122.262 122.262 120.220 2.042 RESID 103 (D): HA 4.660 4.660 4.628 0.032 RESID 103 (D): C 176.129 176.129 178.276 -2.147 RESID 103 (D): CA 54.700 54.700 56.206 -1.506 RESID 103 (D): CB 41.000 41.000 41.163 -0.163 RESID 103 (D): H 8.450 8.450 7.865 0.585 RESID 104 (R): N 120.795 120.795 119.523 1.272 RESID 104 (R): HA 4.330 4.330 4.035 0.295 RESID 104 (R): C 176.283 176.283 177.933 -1.650 RESID 104 (R): CA 56.200 56.200 58.683 -2.483 RESID 104 (R): CB 30.750 30.750 30.007 0.743 RESID 104 (R): H 8.117 8.117 8.355 -0.238 RESID 105 (K): N 122.131 122.131 116.800 5.331 RESID 105 (K): HA 4.345 4.345 4.331 0.014 RESID 105 (K): C 176.284 176.284 176.723 -0.439 RESID 105 (K): CA 56.300 56.300 56.561 -0.261 RESID 105 (K): CB 33.100 33.100 32.676 0.424 RESID 105 (K): H 8.294 8.294 7.621 0.673 RESID 106 (S): N 116.993 116.993 115.041 1.952 RESID 106 (S): HA 4.470 4.470 4.273 0.197 RESID 106 (S): CA 58.300 58.300 57.849 0.451 RESID 106 (S): CB 64.200 64.200 64.289 -0.089 RESID 106 (S): H 8.235 8.235 7.544 0.691 N HA C CA CB H RESID 3 (L): 6.028 0.273 -1.205 -0.155 0.074 0.372 RESID 4 (F): 7.061 0.344 0.390 -0.997 0.273 0.934 RESID 5 (E): 0.534 -0.716 -0.969 -0.160 2.758 0.925 RESID 6 (C): 1.636 -0.029 -1.508 0.559 0.102 0.601 RESID 7 (S): -4.889 0.505 2.596 -1.377 -0.188 -0.320 RESID 8 (N): 4.608 0.524 2.705 -1.280 -0.972 1.718 RESID 9 (K): -0.278 0.065 0.544 0.637 -1.003 0.570 RESID 10 (T): 1.954 0.000 -0.413 0.714 0.071 0.608 RESID 11 (G): 0.480 ----- -0.806 -0.410 ----- 0.151 RESID 12 (R): -2.137 -0.052 -0.661 -0.841 -0.127 -0.305 RESID 13 (F): -1.120 -0.096 -0.300 2.006 -0.956 0.293 RESID 14 (L): 2.618 0.069 -0.367 1.334 1.638 0.762 RESID 15 (A): -0.264 1.138 0.622 -1.548 0.592 0.045 RESID 16 (T): 0.332 0.116 1.040 0.365 -0.109 1.163 RESID 17 (E): 5.791 -0.059 0.796 1.962 -2.525 0.744 RESID 18 (I): 3.241 0.313 1.581 1.119 -1.611 0.534 RESID 19 (V): 0.684 0.623 -0.093 -1.145 0.157 0.504 RESID 20 (D): -0.572 0.163 0.518 -0.246 -0.845 0.771 RESID 21 (F): -10.154 0.138 -0.231 0.953 -0.367 -1.004 RESID 22 (T): 0.045 0.018 -0.349 -0.193 2.267 1.519 RESID 23 (Q): 3.703 -0.458 -0.823 0.367 -0.845 0.993 RESID 24 (D): -5.867 -0.359 -0.876 -0.799 0.275 -0.070 RESID 25 (D): -0.632 -0.170 -1.109 1.096 0.953 -0.350 RESID 26 (L): -4.355 -0.864 -2.278 -1.460 -1.455 0.093 RESID 27 (D): 0.120 0.196 0.076 -0.077 1.970 0.178 RESID 28 (E): 5.234 0.198 -1.730 -0.819 -0.627 -0.080 RESID 29 (N): -2.967 -0.297 1.751 -0.014 0.838 1.082 RESID 30 (D): 5.043 0.749 -2.821 0.821 0.159 0.082 RESID 31 (V): -7.889 1.091 -1.644 -2.213 3.239 -1.047 RESID 32 (Y): -5.959 0.275 -0.576 1.011 1.575 1.551 RESID 33 (L): -0.884 1.447 0.562 -2.365 -0.575 0.356 RESID 34 (L): -1.823 0.234 0.090 0.005 -0.262 1.814 RESID 35 (D): -1.548 0.172 1.091 -0.423 1.288 1.214 RESID 36 (T): 4.467 0.005 1.073 1.414 -2.184 0.757 RESID 37 (W): -0.231 -0.442 0.928 2.417 -0.606 0.803 RESID 38 (D): -0.119 -0.369 ----- -0.086 -0.985 0.842 RESID 39 (Q): -4.119 -0.012 -0.995 -0.548 0.337 -0.746 RESID 40 (I): -2.577 0.329 -0.851 -1.425 1.155 0.004 RESID 41 (F): -3.045 0.607 -0.976 -0.163 2.145 0.219 RESID 42 (F): 3.323 0.691 -1.940 -2.795 1.131 1.118 RESID 43 (W): 1.997 0.480 1.146 1.549 2.523 1.114 RESID 44 (I): -0.101 -0.427 -0.464 1.559 0.930 0.516 RESID 45 (G): 5.734 ----- 1.740 2.086 ----- -0.741 RESID 46 (K): 5.523 -0.344 0.272 1.641 -0.854 0.902 RESID 47 (G): -1.171 ----- 1.224 -0.975 ----- 0.942 RESID 48 (A): 3.056 0.382 0.285 0.126 0.845 -0.236 RESID 49 (N): -3.173 0.533 -1.135 -2.409 1.523 -0.132 RESID 50 (E): -2.660 -0.080 0.571 -0.041 -0.002 -0.133 RESID 51 (S): 0.584 0.118 1.567 0.413 -0.200 -0.010 RESID 52 (E): 0.006 -0.035 -0.874 -0.710 -0.556 0.191 RESID 53 (K): 0.789 -0.037 0.077 1.505 0.325 0.114 RESID 54 (E): 0.325 -0.034 0.891 0.422 0.267 0.875 RESID 55 (A): -0.671 0.134 1.554 -0.193 -1.310 -0.417 RESID 56 (A): 4.085 -0.219 -0.701 0.679 1.126 0.265 RESID 57 (A): -0.267 -0.642 0.478 0.769 -0.600 0.237 RESID 58 (E): -0.446 0.059 0.121 -0.178 -0.403 -0.534 RESID 59 (T): 3.576 -0.175 -0.079 1.094 0.070 -0.039 RESID 60 (A): 0.952 -0.143 -1.100 1.022 -0.335 0.683 RESID 61 (Q): -3.068 0.092 0.535 -0.674 0.304 -0.656 RESID 62 (E): 2.504 -0.029 0.408 0.066 0.239 0.173 RESID 63 (Y): 1.912 -0.063 1.107 -0.587 -1.115 1.071 RESID 64 (L): -0.912 -0.222 -0.795 -0.021 2.119 -0.011 RESID 65 (R): -1.968 0.107 -0.608 -0.127 1.035 0.081 RESID 66 (S): -1.451 0.152 -1.213 -0.905 0.636 0.122 RESID 67 (H): 0.832 -0.222 ----- 2.706 -0.587 -0.209 RESID 68 (P): ----- ----- -0.522 ----- 5.495 ----- RESID 69 (G): 17.772 ----- -0.104 1.275 ----- 0.140 RESID 70 (S): 1.073 -0.144 -0.871 -0.399 -0.879 -0.205 RESID 71 (R): -0.945 -0.113 -0.333 -1.185 1.226 0.215 RESID 72 (D): 1.627 -0.248 1.423 -1.489 -0.468 0.139 RESID 73 (L): 8.970 -0.150 -0.456 0.267 -1.658 1.413 RESID 74 (D): -0.679 0.311 -0.602 -2.367 -0.522 0.135 RESID 75 (T): 4.330 -0.512 ----- 3.068 1.026 -0.582 RESID 76 (P): ----- -0.238 -1.397 1.322 0.744 ----- RESID 77 (I): 2.054 1.046 -0.127 -1.877 -0.499 -0.017 RESID 78 (I): 1.592 0.254 -0.166 -0.700 3.334 0.663 RESID 79 (V): 2.457 0.776 0.033 0.338 -0.228 0.947 RESID 80 (V): 2.500 0.128 -1.608 -0.704 1.272 1.293 RESID 81 (K): 0.230 -0.381 -0.736 0.191 -0.177 0.137 RESID 82 (Q): -0.292 -0.140 1.038 -0.076 0.384 -2.252 RESID 83 (G): 6.571 ----- 1.369 1.044 ----- 1.990 RESID 84 (F): 1.031 0.304 2.857 -0.803 -2.330 1.191 RESID 85 (E): 0.008 -0.739 ----- 4.444 -3.178 1.688 RESID 87 (P): ----- 0.300 0.401 -0.467 -0.480 ----- RESID 88 (T): -5.278 0.096 -1.256 -1.785 0.256 -0.830 RESID 89 (F): -3.000 0.027 -1.543 -0.658 2.366 -0.304 RESID 90 (T): -9.442 0.072 0.685 -2.295 0.427 -0.197 RESID 91 (G): -2.381 ----- 0.096 0.553 ----- 0.519 RESID 92 (W): -0.790 0.211 -2.361 0.603 0.244 -0.123 RESID 93 (F): 2.929 0.400 -1.128 0.066 0.859 0.361 RESID 94 (M): 2.559 0.008 -0.143 1.162 -0.216 0.259 RESID 95 (A): -1.578 0.002 -0.901 0.877 1.859 0.480 RESID 96 (W): -2.639 -0.155 -1.652 -0.064 0.556 0.065 RESID 97 (D): 7.792 -0.037 ----- -1.265 -0.271 -0.053 RESID 98 (P): ----- 0.003 -0.183 0.042 0.566 ----- RESID 99 (L): -0.645 0.029 -0.853 -0.507 -0.599 0.733 RESID 100 (C): 0.265 -0.618 -1.085 -0.314 0.713 -0.908 RESID 101 (W): -5.405 0.152 0.481 1.489 -0.909 -0.299 RESID 102 (S): 0.210 0.284 -1.061 -1.794 1.168 0.132 RESID 103 (D): 2.042 0.032 -2.147 -1.506 -0.163 0.585 RESID 104 (R): 1.272 0.295 -1.650 -2.483 0.743 -0.238 RESID 105 (K): 5.331 0.014 -0.439 -0.261 0.424 0.673 RESID 106 (S): 1.952 0.197 ----- 0.451 -0.089 0.691 DATA CS_STAT_INFO N RMS: 3.900 ppm Count: 100 Average Difference: -0.520 +/- 3.884 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 109 Average Difference: -0.090 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 98 Average Difference: 0.193 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 103 Average Difference: 0.010 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 98 Average Difference: -0.215 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 100 Average Difference: -0.323 +/- 0.695 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.478 -1.275 RESID 2 (R): HA 5.050 5.050 4.848 0.202 RESID 2 (R): C 172.726 172.726 174.575 -1.849 RESID 2 (R): CA 55.200 55.200 54.377 0.823 RESID 2 (R): CB 29.900 29.900 32.200 -2.300 RESID 2 (R): H 8.108 8.108 7.730 0.378 RESID 3 (L): N 125.261 125.261 118.673 6.588 RESID 3 (L): HA 5.220 5.220 4.959 0.261 RESID 3 (L): C 174.166 174.166 175.392 -1.226 RESID 3 (L): CA 53.000 53.000 53.082 -0.082 RESID 3 (L): CB 45.400 45.400 45.405 -0.005 RESID 3 (L): H 8.542 8.542 8.191 0.351 RESID 4 (F): N 123.490 123.490 117.055 6.435 RESID 4 (F): HA 5.100 5.100 4.805 0.295 RESID 4 (F): C 174.820 174.820 174.761 0.059 RESID 4 (F): CA 56.290 56.290 57.485 -1.195 RESID 4 (F): CB 41.350 41.350 40.766 0.584 RESID 4 (F): H 9.591 9.591 8.704 0.887 RESID 5 (E): N 125.718 125.718 124.445 1.273 RESID 5 (E): HA 4.020 4.020 4.885 -0.865 RESID 5 (E): C 174.892 174.892 175.644 -0.752 RESID 5 (E): CA 56.100 56.100 56.353 -0.253 RESID 5 (E): CB 32.850 32.850 30.834 2.016 RESID 5 (E): H 9.484 9.484 8.458 1.026 RESID 6 (C): N 127.915 127.915 126.280 1.635 RESID 6 (C): HA 5.020 5.020 5.209 -0.189 RESID 6 (C): C 172.378 172.378 173.743 -1.365 RESID 6 (C): CA 58.000 58.000 56.917 1.083 RESID 6 (C): CB 29.300 29.300 28.748 0.552 RESID 6 (C): H 8.937 8.937 8.282 0.655 RESID 7 (S): N 113.574 113.574 118.021 -4.447 RESID 7 (S): HA 5.420 5.420 4.875 0.545 RESID 7 (S): C 175.632 175.632 172.842 2.790 RESID 7 (S): CA 55.400 55.400 56.487 -1.087 RESID 7 (S): CB 65.900 65.900 66.551 -0.651 RESID 7 (S): H 7.873 7.873 8.165 -0.292 RESID 8 (N): N 126.153 126.153 121.623 4.530 RESID 8 (N): HA 5.640 5.640 5.103 0.537 RESID 8 (N): C 178.392 178.392 175.662 2.730 RESID 8 (N): CA 51.500 51.500 52.722 -1.222 RESID 8 (N): CB 38.100 38.100 39.164 -1.065 RESID 8 (N): H 10.299 10.299 8.908 1.391 RESID 9 (K): N 123.420 123.420 123.561 -0.141 RESID 9 (K): HA 4.230 4.230 4.154 0.076 RESID 9 (K): C 177.891 177.891 177.245 0.646 RESID 9 (K): CA 59.800 59.800 59.113 0.687 RESID 9 (K): CB 31.900 31.900 32.937 -1.037 RESID 9 (K): H 9.064 9.064 8.488 0.576 RESID 10 (T): N 110.292 110.292 108.247 2.045 RESID 10 (T): HA 4.480 4.480 4.479 0.001 RESID 10 (T): C 175.392 175.392 175.850 -0.458 RESID 10 (T): CA 63.100 63.100 62.397 0.703 RESID 10 (T): CB 70.100 70.100 70.068 0.032 RESID 10 (T): H 8.525 8.525 7.915 0.610 RESID 11 (G): N 110.668 110.668 110.189 0.479 RESID 11 (G): C 172.867 172.867 173.658 -0.791 RESID 11 (G): CA 44.700 44.700 45.111 -0.411 RESID 11 (G): H 8.266 8.266 8.110 0.156 RESID 12 (R): N 118.170 118.170 120.323 -2.153 RESID 12 (R): HA 4.660 4.660 4.706 -0.046 RESID 12 (R): C 173.924 173.924 174.597 -0.673 RESID 12 (R): CA 53.900 53.900 54.736 -0.836 RESID 12 (R): CB 32.800 32.800 32.893 -0.093 RESID 12 (R): H 7.538 7.538 7.838 -0.300 RESID 13 (F): N 121.956 121.956 123.180 -1.224 RESID 13 (F): HA 4.534 4.534 4.612 -0.078 RESID 13 (F): C 174.005 174.005 174.296 -0.291 RESID 13 (F): CA 59.500 59.500 57.533 1.967 RESID 13 (F): CB 39.000 39.000 39.928 -0.928 RESID 13 (F): H 8.926 8.926 8.627 0.299 RESID 14 (L): N 129.824 129.824 127.109 2.715 RESID 14 (L): HA 4.310 4.310 4.234 0.076 RESID 14 (L): C 173.801 173.801 174.135 -0.334 RESID 14 (L): CA 54.200 54.200 52.896 1.304 RESID 14 (L): CB 46.600 46.600 45.070 1.530 RESID 14 (L): H 8.114 8.114 7.325 0.789 RESID 15 (A): N 125.201 125.201 125.649 -0.448 RESID 15 (A): HA 5.530 5.530 4.374 1.156 RESID 15 (A): C 177.178 177.178 176.208 0.970 RESID 15 (A): CA 49.800 49.800 51.228 -1.428 RESID 15 (A): CB 20.800 20.800 20.535 0.265 RESID 15 (A): H 8.234 8.234 8.191 0.043 RESID 16 (T): N 119.393 119.393 119.583 -0.190 RESID 16 (T): HA 4.654 4.654 4.508 0.146 RESID 16 (T): C 173.434 173.434 172.824 0.610 RESID 16 (T): CA 61.261 61.261 61.649 -0.388 RESID 16 (T): CB 71.500 71.500 71.826 -0.326 RESID 16 (T): H 9.149 9.149 7.989 1.160 RESID 17 (E): N 128.928 128.928 125.589 3.339 RESID 17 (E): HA 4.390 4.390 4.408 -0.018 RESID 17 (E): C 175.799 175.799 174.995 0.804 RESID 17 (E): CA 56.800 56.800 55.558 1.242 RESID 17 (E): CB 29.400 29.400 30.909 -1.509 RESID 17 (E): H 9.269 9.269 8.601 0.668 RESID 18 (I): N 129.185 129.185 126.437 2.748 RESID 18 (I): HA 4.390 4.390 4.084 0.306 RESID 18 (I): C 176.202 176.202 174.703 1.499 RESID 18 (I): CA 59.700 59.700 58.387 1.313 RESID 18 (I): CB 38.100 38.100 39.237 -1.137 RESID 18 (I): H 8.814 8.814 8.241 0.573 RESID 19 (V): N 127.068 127.068 125.764 1.304 RESID 19 (V): HA 4.280 4.280 3.644 0.636 RESID 19 (V): C 175.632 175.632 175.874 -0.242 RESID 19 (V): CA 62.600 62.600 63.687 -1.087 RESID 19 (V): CB 32.500 32.500 32.063 0.437 RESID 19 (V): H 8.600 8.600 8.221 0.379 RESID 20 (D): N 122.793 122.793 124.150 -1.357 RESID 20 (D): HA 4.290 4.290 4.120 0.170 RESID 20 (D): C 175.742 175.742 175.000 0.742 RESID 20 (D): CA 55.100 55.100 55.465 -0.366 RESID 20 (D): CB 39.000 39.000 40.128 -1.128 RESID 20 (D): H 9.037 9.037 8.397 0.640 RESID 21 (F): N 113.443 113.443 123.712 -10.269 RESID 21 (F): HA 4.810 4.810 4.700 0.110 RESID 21 (F): C 175.062 175.062 175.424 -0.362 RESID 21 (F): CA 56.200 56.200 55.371 0.829 RESID 21 (F): CB 41.900 41.900 42.173 -0.273 RESID 21 (F): H 6.542 6.542 7.600 -1.058 RESID 22 (T): N 112.200 112.200 112.198 0.002 RESID 22 (T): HA 4.900 4.900 4.823 0.077 RESID 22 (T): C 175.307 175.307 175.662 -0.355 RESID 22 (T): CA 60.400 60.400 60.697 -0.297 RESID 22 (T): CB 73.300 73.300 70.763 2.537 RESID 22 (T): H 9.640 9.640 8.232 1.408 RESID 23 (Q): N 122.406 122.406 118.175 4.231 RESID 23 (Q): HA 3.680 3.680 4.220 -0.540 RESID 23 (Q): C 176.527 176.527 177.267 -0.740 RESID 23 (Q): CA 59.000 59.000 57.934 1.066 RESID 23 (Q): CB 27.600 27.600 27.902 -0.302 RESID 23 (Q): H 9.766 9.766 8.714 1.052 RESID 24 (D): N 114.153 114.153 120.584 -6.431 RESID 24 (D): HA 4.100 4.100 4.459 -0.359 RESID 24 (D): C 176.528 176.528 177.293 -0.765 RESID 24 (D): CA 55.900 55.900 56.886 -0.986 RESID 24 (D): CB 40.760 40.760 40.364 0.396 RESID 24 (D): H 7.760 7.760 7.838 -0.078 RESID 25 (D): N 116.379 116.379 117.150 -0.771 RESID 25 (D): HA 4.540 4.540 4.714 -0.174 RESID 25 (D): C 175.059 175.059 175.969 -0.910 RESID 25 (D): CA 56.200 56.200 55.061 1.139 RESID 25 (D): CB 42.500 42.500 41.786 0.714 RESID 25 (D): H 7.655 7.655 8.449 -0.794 RESID 26 (L): N 118.095 118.095 123.039 -4.944 RESID 26 (L): HA 3.280 3.280 4.140 -0.860 RESID 26 (L): C 174.177 174.177 176.639 -2.462 RESID 26 (L): CA 53.900 53.900 55.388 -1.488 RESID 26 (L): CB 39.300 39.300 40.608 -1.308 RESID 26 (L): H 7.309 7.309 7.148 0.161 RESID 27 (D): N 127.757 127.757 126.823 0.934 RESID 27 (D): HA 4.800 4.800 4.583 0.217 RESID 27 (D): C 177.178 177.178 177.073 0.105 RESID 27 (D): CA 54.500 54.500 55.077 -0.577 RESID 27 (D): CB 43.500 43.500 41.821 1.679 RESID 27 (D): H 8.612 8.612 8.165 0.447 RESID 28 (E): N 124.674 124.674 119.678 4.996 RESID 28 (E): HA 4.390 4.390 4.218 0.172 RESID 28 (E): C 175.019 175.019 176.344 -1.325 RESID 28 (E): CA 57.700 57.700 59.186 -1.486 RESID 28 (E): CB 29.600 29.600 30.391 -0.791 RESID 28 (E): H 8.632 8.632 8.866 -0.234 RESID 29 (N): N 115.882 115.882 118.107 -2.225 RESID 29 (N): HA 4.630 4.630 4.980 -0.350 RESID 29 (N): C 175.382 175.382 173.286 2.096 RESID 29 (N): CA 52.800 52.800 52.969 -0.169 RESID 29 (N): CB 40.000 40.000 39.923 0.077 RESID 29 (N): H 9.360 9.360 8.335 1.025 RESID 30 (D): N 127.013 127.013 121.636 5.377 RESID 30 (D): HA 5.550 5.550 4.714 0.836 RESID 30 (D): C 172.009 172.009 174.387 -2.378 RESID 30 (D): CA 54.200 54.200 53.302 0.898 RESID 30 (D): CB 44.800 44.800 45.078 -0.278 RESID 30 (D): H 8.710 8.710 7.870 0.840 RESID 31 (V): N 112.784 112.784 120.468 -7.684 RESID 31 (V): HA 5.400 5.400 4.151 1.249 RESID 31 (V): C 173.273 173.273 175.039 -1.766 RESID 31 (V): CA 60.000 60.000 62.010 -2.010 RESID 31 (V): CB 34.800 34.800 31.290 3.510 RESID 31 (V): H 7.364 7.364 8.363 -0.999 RESID 32 (Y): N 120.917 120.917 125.735 -4.818 RESID 32 (Y): HA 5.670 5.670 5.441 0.229 RESID 32 (Y): C 174.735 174.735 175.147 -0.412 RESID 32 (Y): CA 56.800 56.800 55.135 1.665 RESID 32 (Y): CB 43.100 43.100 41.413 1.687 RESID 32 (Y): H 9.698 9.698 7.900 1.798 RESID 33 (L): N 119.790 119.790 121.417 -1.627 RESID 33 (L): HA 5.710 5.710 4.628 1.082 RESID 33 (L): C 175.551 175.551 175.470 0.081 RESID 33 (L): CA 52.480 52.480 54.203 -1.723 RESID 33 (L): CB 44.285 44.285 43.776 0.509 RESID 33 (L): H 9.111 9.111 8.784 0.327 RESID 34 (L): N 125.829 125.829 126.815 -0.986 RESID 34 (L): HA 5.410 5.410 5.057 0.353 RESID 34 (L): C 174.819 174.819 174.776 0.043 RESID 34 (L): CA 53.320 53.320 53.574 -0.254 RESID 34 (L): CB 44.580 44.580 45.672 -1.092 RESID 34 (L): H 9.847 9.847 8.305 1.542 RESID 35 (D): N 126.739 126.739 128.584 -1.845 RESID 35 (D): HA 5.140 5.140 5.137 0.003 RESID 35 (D): C 176.690 176.690 175.301 1.389 RESID 35 (D): CA 53.600 53.600 53.473 0.127 RESID 35 (D): CB 42.200 42.200 41.751 0.449 RESID 35 (D): H 9.740 9.740 8.777 0.963 RESID 36 (T): N 118.603 118.603 114.086 4.517 RESID 36 (T): HA 4.290 4.290 4.274 0.016 RESID 36 (T): C 175.471 175.471 174.388 1.083 RESID 36 (T): CA 60.800 60.800 59.451 1.349 RESID 36 (T): CB 68.500 68.500 70.503 -2.003 RESID 36 (T): H 8.596 8.596 7.829 0.767 RESID 37 (W): N 122.021 122.021 122.565 -0.544 RESID 37 (W): HA 4.050 4.050 4.478 -0.428 RESID 37 (W): C 177.341 177.341 176.365 0.976 RESID 37 (W): CA 61.800 61.800 59.457 2.343 RESID 37 (W): CB 29.000 29.000 29.680 -0.680 RESID 37 (W): H 9.090 9.090 8.324 0.766 RESID 38 (D): N 117.786 117.786 118.530 -0.744 RESID 38 (D): HA 4.390 4.390 4.781 -0.391 RESID 38 (D): CA 56.000 56.000 56.116 -0.116 RESID 38 (D): CB 41.300 41.300 42.097 -0.797 RESID 38 (D): H 8.676 8.676 7.826 0.850 RESID 39 (Q): N 110.693 110.693 114.209 -3.516 RESID 39 (Q): HA 4.490 4.490 4.477 0.013 RESID 39 (Q): C 173.398 173.398 174.277 -0.879 RESID 39 (Q): CA 54.800 54.800 55.154 -0.353 RESID 39 (Q): CB 32.200 32.200 31.325 0.875 RESID 39 (Q): H 7.325 7.325 8.115 -0.790 RESID 40 (I): N 120.287 120.287 122.415 -2.128 RESID 40 (I): HA 4.980 4.980 4.606 0.374 RESID 40 (I): C 175.143 175.143 175.658 -0.515 RESID 40 (I): CA 60.100 60.100 59.959 0.141 RESID 40 (I): CB 39.700 39.700 37.204 2.496 RESID 40 (I): H 8.663 8.663 8.610 0.053 RESID 41 (F): N 124.653 124.653 126.503 -1.850 RESID 41 (F): HA 5.490 5.490 4.927 0.563 RESID 41 (F): C 174.167 174.167 175.098 -0.931 RESID 41 (F): CA 57.400 57.400 56.762 0.638 RESID 41 (F): CB 42.200 42.200 40.244 1.956 RESID 41 (F): H 9.555 9.555 9.247 0.308 RESID 42 (F): N 128.681 128.681 125.193 3.488 RESID 42 (F): HA 5.580 5.580 4.944 0.636 RESID 42 (F): C 172.940 172.940 174.904 -1.964 RESID 42 (F): CA 54.700 54.700 55.907 -1.207 RESID 42 (F): CB 41.000 41.000 39.008 1.992 RESID 42 (F): H 9.647 9.647 8.410 1.237 RESID 43 (W): N 128.634 128.634 126.545 2.089 RESID 43 (W): HA 5.280 5.280 4.839 0.441 RESID 43 (W): C 175.877 175.877 174.636 1.241 RESID 43 (W): CA 58.000 58.000 56.563 1.437 RESID 43 (W): CB 32.200 32.200 29.985 2.215 RESID 43 (W): H 9.997 9.997 8.784 1.213 RESID 44 (I): N 126.166 126.166 126.577 -0.411 RESID 44 (I): HA 4.150 4.150 4.561 -0.411 RESID 44 (I): C 175.190 175.190 175.582 -0.392 RESID 44 (I): CA 60.500 60.500 58.688 1.812 RESID 44 (I): CB 39.300 39.300 38.477 0.823 RESID 44 (I): H 8.359 8.359 7.853 0.506 RESID 45 (G): N 119.260 119.260 114.240 5.020 RESID 45 (G): C 176.163 176.163 174.504 1.659 RESID 45 (G): CA 46.600 46.600 44.776 1.824 RESID 45 (G): H 7.603 7.603 8.210 -0.607 RESID 46 (K): N 124.868 124.868 119.448 5.420 RESID 46 (K): HA 4.070 4.070 4.397 -0.327 RESID 46 (K): C 177.700 177.700 177.463 0.237 RESID 46 (K): CA 59.200 59.200 57.507 1.693 RESID 46 (K): CB 32.400 32.400 33.272 -0.871 RESID 46 (K): H 9.104 9.104 8.298 0.806 RESID 47 (G): N 106.230 106.230 107.076 -0.846 RESID 47 (G): C 175.326 175.326 174.084 1.242 RESID 47 (G): CA 44.200 44.200 45.198 -0.998 RESID 47 (G): H 8.954 8.954 8.255 0.699 RESID 48 (A): N 125.925 125.925 123.358 2.567 RESID 48 (A): HA 4.620 4.620 4.196 0.424 RESID 48 (A): C 177.829 177.829 177.513 0.316 RESID 48 (A): CA 52.700 52.700 52.428 0.272 RESID 48 (A): CB 19.900 19.900 18.770 1.130 RESID 48 (A): H 7.484 7.484 7.889 -0.405 RESID 49 (N): N 119.683 119.683 123.372 -3.689 RESID 49 (N): HA 5.100 5.100 4.574 0.526 RESID 49 (N): C 175.874 175.874 176.964 -1.090 RESID 49 (N): CA 51.600 51.600 53.383 -1.783 RESID 49 (N): CB 41.000 41.000 39.270 1.730 RESID 49 (N): H 8.921 8.921 8.272 0.649 RESID 50 (E): N 118.057 118.057 120.624 -2.567 RESID 50 (E): HA 4.000 4.000 4.072 -0.072 RESID 50 (E): C 178.722 178.722 178.295 0.427 RESID 50 (E): CA 59.600 59.600 59.674 -0.074 RESID 50 (E): CB 29.600 29.600 29.617 -0.017 RESID 50 (E): H 8.828 8.828 8.909 -0.081 RESID 51 (S): N 115.397 115.397 114.799 0.598 RESID 51 (S): HA 4.350 4.350 4.207 0.143 RESID 51 (S): C 177.932 177.932 176.369 1.563 RESID 51 (S): CA 61.800 61.800 61.566 0.234 RESID 51 (S): CB 62.700 62.700 63.009 -0.309 RESID 51 (S): H 8.401 8.401 8.384 0.017 RESID 52 (E): N 122.271 122.271 122.051 0.220 RESID 52 (E): HA 4.100 4.100 4.104 -0.004 RESID 52 (E): C 177.665 177.665 178.508 -0.843 RESID 52 (E): CA 59.200 59.200 59.808 -0.608 RESID 52 (E): CB 28.400 28.400 28.935 -0.535 RESID 52 (E): H 8.566 8.566 8.363 0.203 RESID 53 (K): N 119.319 119.319 118.331 0.988 RESID 53 (K): HA 4.040 4.040 3.958 0.082 RESID 53 (K): C 178.727 178.727 178.455 0.272 RESID 53 (K): CA 60.900 60.900 59.179 1.721 RESID 53 (K): CB 32.600 32.600 32.186 0.414 RESID 53 (K): H 7.704 7.704 7.541 0.163 RESID 54 (E): N 119.268 119.268 118.910 0.358 RESID 54 (E): HA 4.060 4.060 4.128 -0.068 RESID 54 (E): C 179.211 179.211 178.337 0.874 RESID 54 (E): CA 59.500 59.500 59.017 0.482 RESID 54 (E): CB 29.900 29.900 29.738 0.162 RESID 54 (E): H 8.173 8.173 7.351 0.822 RESID 55 (A): N 121.311 121.311 121.970 -0.659 RESID 55 (A): HA 3.950 3.950 3.825 0.125 RESID 55 (A): C 180.920 180.920 179.369 1.551 RESID 55 (A): CA 54.500 54.500 54.722 -0.222 RESID 55 (A): CB 15.800 15.800 17.168 -1.368 RESID 55 (A): H 7.954 7.954 8.454 -0.500 RESID 56 (A): N 123.395 123.395 119.505 3.890 RESID 56 (A): HA 4.020 4.020 4.140 -0.120 RESID 56 (A): C 178.383 178.383 178.986 -0.603 RESID 56 (A): CA 55.400 55.400 54.586 0.814 RESID 56 (A): CB 19.600 19.600 18.300 1.300 RESID 56 (A): H 8.393 8.393 8.142 0.251 RESID 57 (A): N 120.754 120.754 120.979 -0.225 RESID 57 (A): HA 3.920 3.920 4.035 -0.115 RESID 57 (A): C 180.433 180.433 179.954 0.479 RESID 57 (A): CA 55.700 55.700 54.817 0.883 RESID 57 (A): CB 17.700 17.700 18.389 -0.689 RESID 57 (A): H 7.690 7.690 7.372 0.318 RESID 58 (E): N 118.337 118.337 118.752 -0.415 RESID 58 (E): HA 4.100 4.100 4.076 0.024 RESID 58 (E): C 179.210 179.210 179.119 0.091 RESID 58 (E): CA 59.200 59.200 59.415 -0.215 RESID 58 (E): CB 29.300 29.300 29.876 -0.576 RESID 58 (E): H 7.423 7.423 7.913 -0.490 RESID 59 (T): N 118.744 118.744 116.009 2.735 RESID 59 (T): HA 3.860 3.860 3.970 -0.110 RESID 59 (T): C 175.722 175.722 176.025 -0.303 RESID 59 (T): CA 67.420 67.420 66.303 1.117 RESID 59 (T): CB 68.590 68.590 68.720 -0.130 RESID 59 (T): H 8.354 8.354 8.450 -0.096 RESID 60 (A): N 122.991 122.991 122.845 0.146 RESID 60 (A): HA 3.730 3.730 3.691 0.039 RESID 60 (A): C 178.155 178.155 179.298 -1.143 RESID 60 (A): CA 55.700 55.700 54.909 0.791 RESID 60 (A): CB 17.800 17.800 18.143 -0.343 RESID 60 (A): H 8.294 8.294 7.432 0.862 RESID 61 (Q): N 113.649 113.649 116.986 -3.337 RESID 61 (Q): HA 3.990 3.990 3.911 0.079 RESID 61 (Q): C 178.640 178.640 178.172 0.468 RESID 61 (Q): CA 58.920 58.920 59.665 -0.745 RESID 61 (Q): CB 28.460 28.460 28.134 0.325 RESID 61 (Q): H 7.215 7.215 8.148 -0.933 RESID 62 (E): N 120.684 120.684 118.562 2.122 RESID 62 (E): HA 4.040 4.040 4.010 0.030 RESID 62 (E): C 179.047 179.047 178.961 0.086 RESID 62 (E): CA 59.200 59.200 59.333 -0.133 RESID 62 (E): CB 29.300 29.300 29.274 0.026 RESID 62 (E): H 8.126 8.126 7.817 0.309 RESID 63 (Y): N 122.118 122.118 120.310 1.808 RESID 63 (Y): HA 4.230 4.230 4.197 0.033 RESID 63 (Y): C 178.643 178.643 178.075 0.568 RESID 63 (Y): CA 60.100 60.100 60.912 -0.812 RESID 63 (Y): CB 37.800 37.800 38.602 -0.802 RESID 63 (Y): H 8.796 8.796 7.726 1.070 RESID 64 (L): N 119.163 119.163 119.816 -0.653 RESID 64 (L): HA 3.680 3.680 3.905 -0.225 RESID 64 (L): C 178.475 178.475 179.314 -0.839 RESID 64 (L): CA 58.000 58.000 58.133 -0.133 RESID 64 (L): CB 42.500 42.500 40.544 1.956 RESID 64 (L): H 7.799 7.799 7.782 0.017 RESID 65 (R): N 116.868 116.868 115.718 1.150 RESID 65 (R): HA 4.070 4.070 4.031 0.039 RESID 65 (R): C 177.464 177.464 177.206 0.258 RESID 65 (R): CA 58.600 58.600 58.296 0.304 RESID 65 (R): CB 30.800 30.800 29.959 0.841 RESID 65 (R): H 7.842 7.842 7.694 0.148 RESID 66 (S): N 112.527 112.527 113.089 -0.562 RESID 66 (S): HA 4.360 4.360 4.215 0.145 RESID 66 (S): C 174.087 174.087 175.053 -0.966 RESID 66 (S): CA 59.440 59.440 59.837 -0.397 RESID 66 (S): CB 64.120 64.120 63.336 0.784 RESID 66 (S): H 7.907 7.907 7.599 0.308 RESID 67 (H): N 123.090 123.090 122.170 0.920 RESID 67 (H): HA 4.660 4.660 4.827 -0.167 RESID 67 (H): CA 55.400 55.400 52.835 2.565 RESID 67 (H): CB 29.600 29.600 29.553 0.047 RESID 67 (H): H 7.515 7.515 7.469 0.046 RESID 68 (P): C 176.365 176.365 177.045 -0.680 RESID 68 (P): CB 38.360 38.360 32.512 5.848 RESID 69 (G): N 124.202 124.202 105.345 18.857 RESID 69 (G): C 174.331 174.331 173.344 0.987 RESID 69 (G): CA 45.700 45.700 44.679 1.021 RESID 69 (G): H 8.166 8.166 8.139 0.027 RESID 70 (S): N 115.467 115.467 116.417 -0.950 RESID 70 (S): HA 4.450 4.450 4.581 -0.131 RESID 70 (S): C 174.329 174.329 175.789 -1.460 RESID 70 (S): CA 58.640 58.640 58.940 -0.300 RESID 70 (S): CB 63.040 63.040 64.511 -1.472 RESID 70 (S): H 8.280 8.280 8.660 -0.380 RESID 71 (R): N 120.585 120.585 120.925 -0.340 RESID 71 (R): HA 4.230 4.230 4.559 -0.329 RESID 71 (R): C 175.793 175.793 175.802 -0.009 RESID 71 (R): CA 55.100 55.100 55.554 -0.455 RESID 71 (R): CB 31.400 31.400 30.420 0.980 RESID 71 (R): H 8.341 8.341 8.379 -0.038 RESID 72 (D): N 120.258 120.258 118.026 2.232 RESID 72 (D): HA 4.440 4.440 4.363 0.077 RESID 72 (D): C 178.038 178.038 176.878 1.160 RESID 72 (D): CA 54.530 54.530 57.090 -2.560 RESID 72 (D): CB 40.770 40.770 40.326 0.444 RESID 72 (D): H 8.471 8.471 8.286 0.185 RESID 73 (L): N 127.518 127.518 116.188 11.330 RESID 73 (L): HA 4.090 4.090 4.230 -0.140 RESID 73 (L): C 177.417 177.417 177.276 0.141 RESID 73 (L): CA 57.000 57.000 56.136 0.864 RESID 73 (L): CB 41.000 41.000 42.605 -1.605 RESID 73 (L): H 8.826 8.826 7.772 1.054 RESID 74 (D): N 117.787 117.787 116.211 1.576 RESID 74 (D): HA 4.740 4.740 4.541 0.199 RESID 74 (D): C 175.765 175.765 176.740 -0.975 RESID 74 (D): CA 53.900 53.900 55.258 -1.358 RESID 74 (D): CB 40.470 40.470 40.787 -0.317 RESID 74 (D): H 8.480 8.480 8.142 0.338 RESID 75 (T): N 119.682 119.682 118.036 1.646 RESID 75 (T): HA 4.210 4.210 4.407 -0.197 RESID 75 (T): CA 62.440 62.440 61.357 1.083 RESID 75 (T): CB 70.940 70.940 68.929 2.011 RESID 75 (T): H 7.303 7.303 7.697 -0.394 RESID 76 (P): HA 4.240 4.240 4.402 -0.162 RESID 76 (P): C 174.823 174.823 175.729 -0.906 RESID 76 (P): CA 63.600 63.600 62.529 1.071 RESID 76 (P): CB 33.100 33.100 32.252 0.848 RESID 77 (I): N 121.906 121.906 120.543 1.363 RESID 77 (I): HA 4.990 4.990 3.926 1.064 RESID 77 (I): C 176.571 176.571 176.475 0.096 RESID 77 (I): CA 59.500 59.500 60.401 -0.901 RESID 77 (I): CB 38.100 38.100 39.617 -1.517 RESID 77 (I): H 8.052 8.052 7.897 0.155 RESID 78 (I): N 130.054 130.054 127.980 2.074 RESID 78 (I): HA 4.300 4.300 4.033 0.267 RESID 78 (I): C 175.471 175.471 175.160 0.311 RESID 78 (I): CA 59.800 59.800 60.914 -1.114 RESID 78 (I): CB 39.300 39.300 37.246 2.054 RESID 78 (I): H 8.977 8.977 8.243 0.734 RESID 79 (V): N 130.072 130.072 127.952 2.120 RESID 79 (V): HA 4.690 4.690 3.972 0.718 RESID 79 (V): C 176.024 176.024 175.793 0.231 RESID 79 (V): CA 63.900 63.900 63.372 0.528 RESID 79 (V): CB 31.700 31.700 32.213 -0.513 RESID 79 (V): H 8.872 8.872 8.026 0.846 RESID 80 (V): N 129.055 129.055 126.879 2.176 RESID 80 (V): HA 4.420 4.420 4.297 0.123 RESID 80 (V): C 173.028 173.028 174.602 -1.574 RESID 80 (V): CA 60.000 60.000 60.727 -0.728 RESID 80 (V): CB 35.400 35.400 33.930 1.470 RESID 80 (V): H 9.608 9.608 8.249 1.359 RESID 81 (K): N 123.854 123.854 123.696 0.158 RESID 81 (K): HA 4.170 4.170 4.742 -0.572 RESID 81 (K): C 175.225 175.225 175.962 -0.737 RESID 81 (K): CA 55.100 55.100 54.774 0.326 RESID 81 (K): CB 34.200 34.200 34.852 -0.652 RESID 81 (K): H 8.441 8.441 8.357 0.084 RESID 82 (Q): N 121.237 121.237 121.214 0.023 RESID 82 (Q): HA 3.960 3.960 4.076 -0.116 RESID 82 (Q): C 177.016 177.016 176.286 0.730 RESID 82 (Q): CA 56.500 56.500 56.991 -0.491 RESID 82 (Q): CB 28.100 28.100 27.954 0.146 RESID 82 (Q): H 6.493 6.493 8.757 -2.264 RESID 83 (G): N 118.629 118.629 112.797 5.832 RESID 83 (G): C 174.491 174.491 173.543 0.948 RESID 83 (G): CA 45.400 45.400 44.245 1.155 RESID 83 (G): H 10.072 10.072 8.121 1.951 RESID 84 (F): N 120.834 120.834 120.043 0.791 RESID 84 (F): HA 4.910 4.910 4.630 0.280 RESID 84 (F): C 177.056 177.056 174.337 2.719 RESID 84 (F): CA 56.500 56.500 57.250 -0.750 RESID 84 (F): CB 38.700 38.700 40.873 -2.173 RESID 84 (F): H 8.431 8.431 7.277 1.154 RESID 85 (E): N 125.174 125.174 126.061 -0.887 RESID 85 (E): HA 4.110 4.110 4.719 -0.609 RESID 85 (E): CA 56.880 56.880 52.675 4.205 RESID 85 (E): CB 28.170 28.170 31.499 -3.329 RESID 85 (E): H 10.207 10.207 8.545 1.662 RESID 87 (P): HA 4.750 4.750 4.483 0.267 RESID 87 (P): C 178.401 178.401 177.953 0.448 RESID 87 (P): CA 64.500 64.500 64.850 -0.350 RESID 87 (P): CB 31.400 31.400 31.941 -0.541 RESID 88 (T): N 107.088 107.088 112.212 -5.124 RESID 88 (T): HA 4.080 4.080 4.021 0.059 RESID 88 (T): C 174.325 174.325 175.710 -1.385 RESID 88 (T): CA 63.200 63.200 64.940 -1.740 RESID 88 (T): CB 68.300 68.300 68.168 0.132 RESID 88 (T): H 7.316 7.316 8.111 -0.795 RESID 89 (F): N 119.031 119.031 122.269 -3.238 RESID 89 (F): HA 3.920 3.920 3.973 -0.053 RESID 89 (F): C 175.661 175.661 177.316 -1.655 RESID 89 (F): CA 60.000 60.000 60.914 -0.915 RESID 89 (F): CB 41.060 41.060 38.858 2.202 RESID 89 (F): H 7.437 7.437 7.917 -0.480 RESID 90 (T): N 107.216 107.216 116.370 -9.154 RESID 90 (T): HA 3.210 3.210 3.284 -0.074 RESID 90 (T): C 177.340 177.340 176.647 0.693 RESID 90 (T): CA 65.000 65.000 67.422 -2.422 RESID 90 (T): CB 68.200 68.200 67.799 0.401 RESID 90 (T): H 7.675 7.675 7.950 -0.275 RESID 91 (G): N 106.674 106.674 109.116 -2.442 RESID 91 (G): C 174.591 174.591 174.730 -0.139 RESID 91 (G): CA 46.300 46.300 45.760 0.540 RESID 91 (G): H 7.865 7.865 7.380 0.485 RESID 92 (W): N 117.951 117.951 118.895 -0.944 RESID 92 (W): HA 4.490 4.490 4.300 0.190 RESID 92 (W): C 174.042 174.042 175.880 -1.838 RESID 92 (W): CA 57.470 57.470 56.881 0.589 RESID 92 (W): CB 29.630 29.630 29.211 0.419 RESID 92 (W): H 7.018 7.018 7.178 -0.160 RESID 93 (F): N 118.863 118.863 115.361 3.502 RESID 93 (F): HA 4.610 4.610 4.329 0.281 RESID 93 (F): C 175.872 175.872 176.918 -1.046 RESID 93 (F): CA 56.900 56.900 56.476 0.424 RESID 93 (F): CB 40.800 40.800 40.297 0.503 RESID 93 (F): H 7.956 7.956 7.704 0.252 RESID 94 (M): N 121.781 121.781 118.857 2.924 RESID 94 (M): HA 4.200 4.200 4.248 -0.048 RESID 94 (M): C 175.794 175.794 176.241 -0.447 RESID 94 (M): CA 57.900 57.900 55.301 2.599 RESID 94 (M): CB 32.300 32.300 32.026 0.274 RESID 94 (M): H 8.825 8.825 8.669 0.156 RESID 95 (A): N 120.648 120.648 122.475 -1.827 RESID 95 (A): HA 4.440 4.440 4.384 0.056 RESID 95 (A): C 175.600 175.600 176.615 -1.015 RESID 95 (A): CA 51.800 51.800 51.070 0.730 RESID 95 (A): CB 20.800 20.800 18.656 2.144 RESID 95 (A): H 8.037 8.037 7.612 0.425 RESID 96 (W): N 121.009 121.009 123.739 -2.730 RESID 96 (W): HA 4.210 4.210 4.374 -0.164 RESID 96 (W): C 174.409 174.409 176.132 -1.723 RESID 96 (W): CA 57.800 57.800 57.645 0.155 RESID 96 (W): CB 30.500 30.500 29.967 0.533 RESID 96 (W): H 8.481 8.481 8.393 0.088 RESID 97 (D): N 128.963 128.963 121.091 7.872 RESID 97 (D): HA 5.090 5.090 5.131 -0.041 RESID 97 (D): CA 49.560 49.560 51.016 -1.456 RESID 97 (D): CB 42.530 42.530 42.929 -0.399 RESID 97 (D): H 8.850 8.850 8.859 -0.009 RESID 98 (P): HA 4.510 4.510 4.547 -0.037 RESID 98 (P): C 177.169 177.169 177.410 -0.241 RESID 98 (P): CA 64.200 64.200 64.192 0.008 RESID 98 (P): CB 32.570 32.570 32.069 0.501 RESID 99 (L): N 118.381 118.381 119.381 -1.000 RESID 99 (L): HA 4.530 4.530 4.493 0.037 RESID 99 (L): C 177.338 177.338 178.161 -0.823 RESID 99 (L): CA 54.550 54.550 55.075 -0.525 RESID 99 (L): CB 40.750 40.750 41.398 -0.648 RESID 99 (L): H 8.372 8.372 7.739 0.633 RESID 100 (C): N 119.396 119.396 118.685 0.711 RESID 100 (C): HA 3.610 3.610 4.199 -0.589 RESID 100 (C): C 174.820 174.820 174.873 -0.053 RESID 100 (C): CA 61.500 61.500 61.198 0.302 RESID 100 (C): CB 27.300 27.300 26.472 0.828 RESID 100 (C): H 7.052 7.052 8.063 -1.011 RESID 101 (W): N 115.737 115.737 120.995 -5.258 RESID 101 (W): HA 4.780 4.780 4.696 0.084 RESID 101 (W): C 176.485 176.485 176.590 -0.105 RESID 101 (W): CA 58.900 58.900 57.392 1.508 RESID 101 (W): CB 28.100 28.100 29.073 -0.973 RESID 101 (W): H 7.625 7.625 7.883 -0.258 RESID 102 (S): N 115.896 115.896 115.730 0.166 RESID 102 (S): HA 4.520 4.520 4.250 0.270 RESID 102 (S): C 174.333 174.333 175.291 -0.958 RESID 102 (S): CA 59.200 59.200 61.528 -2.328 RESID 102 (S): CB 64.100 64.100 62.954 1.146 RESID 102 (S): H 7.916 7.916 7.771 0.145 RESID 103 (D): N 122.262 122.262 120.584 1.678 RESID 103 (D): HA 4.660 4.660 4.820 -0.160 RESID 103 (D): C 176.129 176.129 178.381 -2.252 RESID 103 (D): CA 54.700 54.700 56.394 -1.694 RESID 103 (D): CB 41.000 41.000 41.167 -0.168 RESID 103 (D): H 8.450 8.450 7.795 0.655 RESID 104 (R): N 120.795 120.795 119.231 1.564 RESID 104 (R): HA 4.330 4.330 4.076 0.254 RESID 104 (R): C 176.283 176.283 177.971 -1.688 RESID 104 (R): CA 56.200 56.200 58.525 -2.325 RESID 104 (R): CB 30.750 30.750 29.778 0.972 RESID 104 (R): H 8.117 8.117 8.417 -0.300 RESID 105 (K): N 122.131 122.131 116.869 5.262 RESID 105 (K): HA 4.345 4.345 4.354 -0.009 RESID 105 (K): C 176.284 176.284 176.524 -0.240 RESID 105 (K): CA 56.300 56.300 57.077 -0.777 RESID 105 (K): CB 33.100 33.100 33.146 -0.046 RESID 105 (K): H 8.294 8.294 7.702 0.592 RESID 106 (S): N 116.993 116.993 115.080 1.913 RESID 106 (S): HA 4.470 4.470 4.558 -0.088 RESID 106 (S): CA 58.300 58.300 57.575 0.725 RESID 106 (S): CB 64.200 64.200 64.570 -0.370 RESID 106 (S): H 8.235 8.235 7.715 0.520 N HA C CA CB H RESID 3 (L): 6.588 0.261 -1.226 -0.082 -0.005 0.351 RESID 4 (F): 6.435 0.295 0.059 -1.195 0.584 0.887 RESID 5 (E): 1.273 -0.865 -0.752 -0.253 2.016 1.026 RESID 6 (C): 1.635 -0.189 -1.365 1.083 0.552 0.655 RESID 7 (S): -4.447 0.545 2.790 -1.087 -0.651 -0.292 RESID 8 (N): 4.530 0.537 2.730 -1.222 -1.065 1.391 RESID 9 (K): -0.141 0.076 0.646 0.687 -1.037 0.576 RESID 10 (T): 2.045 0.001 -0.458 0.703 0.032 0.610 RESID 11 (G): 0.479 ----- -0.791 -0.411 ----- 0.156 RESID 12 (R): -2.153 -0.046 -0.673 -0.836 -0.093 -0.300 RESID 13 (F): -1.224 -0.078 -0.291 1.967 -0.928 0.299 RESID 14 (L): 2.715 0.076 -0.334 1.304 1.530 0.789 RESID 15 (A): -0.448 1.156 0.970 -1.428 0.265 0.043 RESID 16 (T): -0.190 0.146 0.610 -0.388 -0.326 1.160 RESID 17 (E): 3.339 -0.018 0.804 1.242 -1.509 0.668 RESID 18 (I): 2.748 0.306 1.499 1.313 -1.137 0.573 RESID 19 (V): 1.304 0.636 -0.242 -1.087 0.437 0.379 RESID 20 (D): -1.357 0.170 0.742 -0.366 -1.128 0.640 RESID 21 (F): -10.269 0.110 -0.362 0.829 -0.273 -1.058 RESID 22 (T): 0.002 0.077 -0.355 -0.297 2.537 1.408 RESID 23 (Q): 4.231 -0.540 -0.740 1.066 -0.302 1.052 RESID 24 (D): -6.431 -0.359 -0.765 -0.986 0.396 -0.078 RESID 25 (D): -0.771 -0.174 -0.910 1.139 0.714 -0.794 RESID 26 (L): -4.944 -0.860 -2.462 -1.488 -1.308 0.161 RESID 27 (D): 0.934 0.217 0.105 -0.577 1.679 0.447 RESID 28 (E): 4.996 0.172 -1.325 -1.486 -0.791 -0.234 RESID 29 (N): -2.225 -0.350 2.096 -0.169 0.077 1.025 RESID 30 (D): 5.377 0.836 -2.378 0.898 -0.278 0.840 RESID 31 (V): -7.684 1.249 -1.766 -2.010 3.510 -0.999 RESID 32 (Y): -4.818 0.229 -0.412 1.665 1.687 1.798 RESID 33 (L): -1.627 1.082 0.081 -1.723 0.509 0.327 RESID 34 (L): -0.986 0.353 0.043 -0.254 -1.092 1.542 RESID 35 (D): -1.845 0.003 1.389 0.127 0.449 0.963 RESID 36 (T): 4.517 0.016 1.083 1.349 -2.003 0.767 RESID 37 (W): -0.544 -0.428 0.976 2.343 -0.680 0.766 RESID 38 (D): -0.744 -0.391 ----- -0.116 -0.797 0.850 RESID 39 (Q): -3.516 0.013 -0.879 -0.353 0.875 -0.790 RESID 40 (I): -2.128 0.374 -0.515 0.141 2.496 0.053 RESID 41 (F): -1.850 0.563 -0.931 0.638 1.956 0.308 RESID 42 (F): 3.488 0.636 -1.964 -1.207 1.992 1.237 RESID 43 (W): 2.089 0.441 1.241 1.437 2.215 1.213 RESID 44 (I): -0.411 -0.411 -0.392 1.812 0.823 0.506 RESID 45 (G): 5.020 ----- 1.659 1.824 ----- -0.607 RESID 46 (K): 5.420 -0.327 0.237 1.693 -0.871 0.806 RESID 47 (G): -0.846 ----- 1.242 -0.998 ----- 0.699 RESID 48 (A): 2.567 0.424 0.316 0.272 1.130 -0.405 RESID 49 (N): -3.689 0.526 -1.090 -1.783 1.730 0.649 RESID 50 (E): -2.567 -0.072 0.427 -0.074 -0.017 -0.081 RESID 51 (S): 0.598 0.143 1.563 0.234 -0.309 0.017 RESID 52 (E): 0.220 -0.004 -0.843 -0.608 -0.535 0.203 RESID 53 (K): 0.988 0.082 0.272 1.721 0.414 0.163 RESID 54 (E): 0.358 -0.068 0.874 0.482 0.162 0.822 RESID 55 (A): -0.659 0.125 1.551 -0.222 -1.368 -0.500 RESID 56 (A): 3.890 -0.120 -0.603 0.814 1.300 0.251 RESID 57 (A): -0.225 -0.115 0.479 0.883 -0.689 0.318 RESID 58 (E): -0.415 0.024 0.091 -0.215 -0.576 -0.490 RESID 59 (T): 2.735 -0.110 -0.303 1.117 -0.130 -0.096 RESID 60 (A): 0.146 0.039 -1.143 0.791 -0.343 0.862 RESID 61 (Q): -3.337 0.079 0.468 -0.745 0.325 -0.933 RESID 62 (E): 2.122 0.030 0.086 -0.133 0.026 0.309 RESID 63 (Y): 1.808 0.033 0.568 -0.812 -0.802 1.070 RESID 64 (L): -0.653 -0.225 -0.839 -0.133 1.956 0.017 RESID 65 (R): 1.150 0.039 0.258 0.304 0.841 0.148 RESID 66 (S): -0.562 0.145 -0.966 -0.397 0.784 0.308 RESID 67 (H): 0.920 -0.167 ----- 2.565 0.047 0.046 RESID 68 (P): ----- ----- -0.680 ----- 5.848 ----- RESID 69 (G): 18.857 ----- 0.987 1.021 ----- 0.027 RESID 70 (S): -0.950 -0.131 -1.460 -0.300 -1.472 -0.380 RESID 71 (R): -0.340 -0.329 -0.009 -0.455 0.980 -0.038 RESID 72 (D): 2.232 0.077 1.160 -2.560 0.444 0.185 RESID 73 (L): 11.330 -0.140 0.141 0.864 -1.605 1.054 RESID 74 (D): 1.576 0.199 -0.975 -1.358 -0.317 0.338 RESID 75 (T): 1.646 -0.197 ----- 1.083 2.011 -0.394 RESID 76 (P): ----- -0.162 -0.906 1.071 0.848 ----- RESID 77 (I): 1.363 1.064 0.096 -0.901 -1.517 0.155 RESID 78 (I): 2.074 0.267 0.311 -1.114 2.054 0.734 RESID 79 (V): 2.120 0.718 0.231 0.528 -0.513 0.846 RESID 80 (V): 2.176 0.123 -1.574 -0.728 1.470 1.359 RESID 81 (K): 0.158 -0.572 -0.737 0.326 -0.652 0.084 RESID 82 (Q): 0.023 -0.116 0.730 -0.491 0.146 -2.264 RESID 83 (G): 5.832 ----- 0.948 1.155 ----- 1.951 RESID 84 (F): 0.791 0.280 2.719 -0.750 -2.173 1.154 RESID 85 (E): -0.887 -0.609 ----- 4.205 -3.329 1.662 RESID 87 (P): ----- 0.267 0.448 -0.350 -0.541 ----- RESID 88 (T): -5.124 0.059 -1.385 -1.740 0.132 -0.795 RESID 89 (F): -3.238 -0.053 -1.655 -0.915 2.202 -0.480 RESID 90 (T): -9.154 -0.074 0.693 -2.422 0.401 -0.275 RESID 91 (G): -2.442 ----- -0.139 0.540 ----- 0.485 RESID 92 (W): -0.944 0.190 -1.838 0.589 0.419 -0.160 RESID 93 (F): 3.502 0.281 -1.046 0.424 0.503 0.252 RESID 94 (M): 2.924 -0.048 -0.447 2.599 0.274 0.156 RESID 95 (A): -1.827 0.056 -1.015 0.730 2.144 0.425 RESID 96 (W): -2.730 -0.164 -1.723 0.155 0.533 0.088 RESID 97 (D): 7.872 -0.041 ----- -1.456 -0.399 -0.009 RESID 98 (P): ----- -0.037 -0.241 0.008 0.501 ----- RESID 99 (L): -1.000 0.037 -0.823 -0.525 -0.648 0.633 RESID 100 (C): 0.711 -0.589 -0.053 0.302 0.828 -1.011 RESID 101 (W): -5.258 0.084 -0.105 1.508 -0.973 -0.258 RESID 102 (S): 0.166 0.270 -0.958 -2.328 1.146 0.145 RESID 103 (D): 1.678 -0.160 -2.252 -1.694 -0.168 0.655 RESID 104 (R): 1.564 0.254 -1.688 -2.325 0.972 -0.300 RESID 105 (K): 5.262 -0.009 -0.240 -0.777 -0.046 0.592 RESID 106 (S): 1.913 -0.088 ----- 0.725 -0.370 0.520 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 100 Average Difference: -0.536 +/- 3.894 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 109 Average Difference: -0.086 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 98 Average Difference: 0.158 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 103 Average Difference: -0.046 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 98 Average Difference: -0.223 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 100 Average Difference: -0.320 +/- 0.691 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 118.671 -1.468 RESID 2 (R): HA 5.050 5.050 4.363 0.687 RESID 2 (R): C 172.726 172.726 174.457 -1.731 RESID 2 (R): CA 55.200 55.200 54.688 0.512 RESID 2 (R): CB 29.900 29.900 32.805 -2.905 RESID 2 (R): H 8.108 8.108 7.619 0.489 RESID 3 (L): N 125.261 125.261 120.214 5.047 RESID 3 (L): HA 5.220 5.220 4.850 0.370 RESID 3 (L): C 174.166 174.166 175.621 -1.455 RESID 3 (L): CA 53.000 53.000 53.466 -0.466 RESID 3 (L): CB 45.400 45.400 44.577 0.823 RESID 3 (L): H 8.542 8.542 8.176 0.366 RESID 4 (F): N 123.490 123.490 116.180 7.310 RESID 4 (F): HA 5.100 5.100 4.809 0.291 RESID 4 (F): C 174.820 174.820 174.556 0.264 RESID 4 (F): CA 56.290 56.290 57.204 -0.914 RESID 4 (F): CB 41.350 41.350 40.832 0.518 RESID 4 (F): H 9.591 9.591 8.635 0.956 RESID 5 (E): N 125.718 125.718 125.306 0.412 RESID 5 (E): HA 4.020 4.020 4.910 -0.890 RESID 5 (E): C 174.892 174.892 175.958 -1.066 RESID 5 (E): CA 56.100 56.100 56.539 -0.439 RESID 5 (E): CB 32.850 32.850 30.363 2.487 RESID 5 (E): H 9.484 9.484 8.577 0.907 RESID 6 (C): N 127.915 127.915 126.272 1.643 RESID 6 (C): HA 5.020 5.020 5.089 -0.069 RESID 6 (C): C 172.378 172.378 173.934 -1.556 RESID 6 (C): CA 58.000 58.000 57.003 0.997 RESID 6 (C): CB 29.300 29.300 28.010 1.290 RESID 6 (C): H 8.937 8.937 8.270 0.667 RESID 7 (S): N 113.574 113.574 119.002 -5.428 RESID 7 (S): HA 5.420 5.420 4.897 0.523 RESID 7 (S): C 175.632 175.632 172.775 2.857 RESID 7 (S): CA 55.400 55.400 56.761 -1.361 RESID 7 (S): CB 65.900 65.900 66.241 -0.341 RESID 7 (S): H 7.873 7.873 8.216 -0.343 RESID 8 (N): N 126.153 126.153 121.767 4.386 RESID 8 (N): HA 5.640 5.640 5.133 0.507 RESID 8 (N): C 178.392 178.392 175.769 2.623 RESID 8 (N): CA 51.500 51.500 52.518 -1.018 RESID 8 (N): CB 38.100 38.100 39.216 -1.116 RESID 8 (N): H 10.299 10.299 8.659 1.640 RESID 9 (K): N 123.420 123.420 123.553 -0.133 RESID 9 (K): HA 4.230 4.230 4.168 0.062 RESID 9 (K): C 177.891 177.891 177.299 0.592 RESID 9 (K): CA 59.800 59.800 59.098 0.702 RESID 9 (K): CB 31.900 31.900 32.825 -0.925 RESID 9 (K): H 9.064 9.064 8.489 0.575 RESID 10 (T): N 110.292 110.292 108.527 1.765 RESID 10 (T): HA 4.480 4.480 4.471 0.009 RESID 10 (T): C 175.392 175.392 175.795 -0.403 RESID 10 (T): CA 63.100 63.100 62.363 0.737 RESID 10 (T): CB 70.100 70.100 70.009 0.091 RESID 10 (T): H 8.525 8.525 7.887 0.638 RESID 11 (G): N 110.668 110.668 110.170 0.498 RESID 11 (G): C 172.867 172.867 173.634 -0.767 RESID 11 (G): CA 44.700 44.700 45.113 -0.413 RESID 11 (G): H 8.266 8.266 8.108 0.158 RESID 12 (R): N 118.170 118.170 120.281 -2.111 RESID 12 (R): HA 4.660 4.660 4.705 -0.045 RESID 12 (R): C 173.924 173.924 174.592 -0.668 RESID 12 (R): CA 53.900 53.900 54.729 -0.829 RESID 12 (R): CB 32.800 32.800 32.920 -0.120 RESID 12 (R): H 7.538 7.538 7.828 -0.290 RESID 13 (F): N 121.956 121.956 123.197 -1.241 RESID 13 (F): HA 4.534 4.534 4.613 -0.079 RESID 13 (F): C 174.005 174.005 174.301 -0.296 RESID 13 (F): CA 59.500 59.500 57.546 1.954 RESID 13 (F): CB 39.000 39.000 39.928 -0.928 RESID 13 (F): H 8.926 8.926 8.630 0.296 RESID 14 (L): N 129.824 129.824 127.160 2.664 RESID 14 (L): HA 4.310 4.310 4.237 0.073 RESID 14 (L): C 173.801 173.801 174.136 -0.335 RESID 14 (L): CA 54.200 54.200 52.913 1.288 RESID 14 (L): CB 46.600 46.600 45.078 1.522 RESID 14 (L): H 8.114 8.114 7.319 0.795 RESID 15 (A): N 125.201 125.201 125.417 -0.216 RESID 15 (A): HA 5.530 5.530 4.395 1.135 RESID 15 (A): C 177.178 177.178 176.555 0.623 RESID 15 (A): CA 49.800 49.800 51.351 -1.551 RESID 15 (A): CB 20.800 20.800 20.256 0.544 RESID 15 (A): H 8.234 8.234 8.188 0.046 RESID 16 (T): N 119.393 119.393 118.682 0.711 RESID 16 (T): HA 4.654 4.654 4.549 0.105 RESID 16 (T): C 173.434 173.434 172.519 0.915 RESID 16 (T): CA 61.261 61.261 60.797 0.464 RESID 16 (T): CB 71.500 71.500 71.411 0.089 RESID 16 (T): H 9.149 9.149 8.068 1.081 RESID 17 (E): N 128.928 128.928 123.161 5.767 RESID 17 (E): HA 4.390 4.390 4.547 -0.157 RESID 17 (E): C 175.799 175.799 174.981 0.818 RESID 17 (E): CA 56.800 56.800 54.741 2.059 RESID 17 (E): CB 29.400 29.400 31.827 -2.427 RESID 17 (E): H 9.269 9.269 8.538 0.731 RESID 18 (I): N 129.185 129.185 126.099 3.086 RESID 18 (I): HA 4.390 4.390 4.063 0.327 RESID 18 (I): C 176.202 176.202 174.664 1.538 RESID 18 (I): CA 59.700 59.700 58.401 1.299 RESID 18 (I): CB 38.100 38.100 39.638 -1.538 RESID 18 (I): H 8.814 8.814 8.328 0.486 RESID 19 (V): N 127.068 127.068 125.842 1.226 RESID 19 (V): HA 4.280 4.280 3.721 0.559 RESID 19 (V): C 175.632 175.632 176.291 -0.659 RESID 19 (V): CA 62.600 62.600 63.870 -1.270 RESID 19 (V): CB 32.500 32.500 32.156 0.344 RESID 19 (V): H 8.600 8.600 7.964 0.636 RESID 20 (D): N 122.793 122.793 123.468 -0.675 RESID 20 (D): HA 4.290 4.290 4.134 0.156 RESID 20 (D): C 175.742 175.742 175.240 0.502 RESID 20 (D): CA 55.100 55.100 55.389 -0.289 RESID 20 (D): CB 39.000 39.000 39.927 -0.927 RESID 20 (D): H 9.037 9.037 8.280 0.757 RESID 21 (F): N 113.443 113.443 123.267 -9.824 RESID 21 (F): HA 4.810 4.810 4.678 0.132 RESID 21 (F): C 175.062 175.062 175.305 -0.243 RESID 21 (F): CA 56.200 56.200 55.241 0.959 RESID 21 (F): CB 41.900 41.900 42.338 -0.438 RESID 21 (F): H 6.542 6.542 7.484 -0.942 RESID 22 (T): N 112.200 112.200 111.735 0.465 RESID 22 (T): HA 4.900 4.900 4.764 0.136 RESID 22 (T): C 175.307 175.307 175.880 -0.573 RESID 22 (T): CA 60.400 60.400 60.337 0.063 RESID 22 (T): CB 73.300 73.300 71.664 1.636 RESID 22 (T): H 9.640 9.640 8.398 1.242 RESID 23 (Q): N 122.406 122.406 119.868 2.538 RESID 23 (Q): HA 3.680 3.680 4.094 -0.414 RESID 23 (Q): C 176.527 176.527 177.124 -0.597 RESID 23 (Q): CA 59.000 59.000 58.502 0.498 RESID 23 (Q): CB 27.600 27.600 28.181 -0.581 RESID 23 (Q): H 9.766 9.766 8.768 0.998 RESID 24 (D): N 114.153 114.153 119.948 -5.795 RESID 24 (D): HA 4.100 4.100 4.449 -0.349 RESID 24 (D): C 176.528 176.528 177.328 -0.800 RESID 24 (D): CA 55.900 55.900 56.907 -1.006 RESID 24 (D): CB 40.760 40.760 40.540 0.220 RESID 24 (D): H 7.760 7.760 7.772 -0.012 RESID 25 (D): N 116.379 116.379 117.123 -0.744 RESID 25 (D): HA 4.540 4.540 4.708 -0.168 RESID 25 (D): C 175.059 175.059 175.914 -0.855 RESID 25 (D): CA 56.200 56.200 54.959 1.240 RESID 25 (D): CB 42.500 42.500 41.789 0.710 RESID 25 (D): H 7.655 7.655 7.987 -0.332 RESID 26 (L): N 118.095 118.095 122.879 -4.784 RESID 26 (L): HA 3.280 3.280 4.153 -0.873 RESID 26 (L): C 174.177 174.177 176.515 -2.338 RESID 26 (L): CA 53.900 53.900 55.394 -1.494 RESID 26 (L): CB 39.300 39.300 40.727 -1.427 RESID 26 (L): H 7.309 7.309 7.158 0.151 RESID 27 (D): N 127.757 127.757 127.240 0.517 RESID 27 (D): HA 4.800 4.800 4.575 0.225 RESID 27 (D): C 177.178 177.178 177.143 0.035 RESID 27 (D): CA 54.500 54.500 55.535 -1.035 RESID 27 (D): CB 43.500 43.500 41.841 1.659 RESID 27 (D): H 8.612 8.612 8.166 0.446 RESID 28 (E): N 124.674 124.674 120.014 4.660 RESID 28 (E): HA 4.390 4.390 4.244 0.146 RESID 28 (E): C 175.019 175.019 176.591 -1.572 RESID 28 (E): CA 57.700 57.700 59.349 -1.649 RESID 28 (E): CB 29.600 29.600 30.358 -0.758 RESID 28 (E): H 8.632 8.632 8.899 -0.267 RESID 29 (N): N 115.882 115.882 118.437 -2.555 RESID 29 (N): HA 4.630 4.630 5.012 -0.382 RESID 29 (N): C 175.382 175.382 173.311 2.071 RESID 29 (N): CA 52.800 52.800 52.945 -0.145 RESID 29 (N): CB 40.000 40.000 39.937 0.063 RESID 29 (N): H 9.360 9.360 8.431 0.929 RESID 30 (D): N 127.013 127.013 121.569 5.444 RESID 30 (D): HA 5.550 5.550 4.720 0.830 RESID 30 (D): C 172.009 172.009 174.443 -2.434 RESID 30 (D): CA 54.200 54.200 53.322 0.878 RESID 30 (D): CB 44.800 44.800 44.902 -0.102 RESID 30 (D): H 8.710 8.710 7.877 0.833 RESID 31 (V): N 112.784 112.784 120.685 -7.901 RESID 31 (V): HA 5.400 5.400 4.227 1.173 RESID 31 (V): C 173.273 173.273 175.068 -1.795 RESID 31 (V): CA 60.000 60.000 61.886 -1.886 RESID 31 (V): CB 34.800 34.800 31.192 3.608 RESID 31 (V): H 7.364 7.364 8.411 -1.047 RESID 32 (Y): N 120.917 120.917 126.199 -5.282 RESID 32 (Y): HA 5.670 5.670 5.428 0.242 RESID 32 (Y): C 174.735 174.735 175.316 -0.581 RESID 32 (Y): CA 56.800 56.800 55.153 1.647 RESID 32 (Y): CB 43.100 43.100 41.259 1.841 RESID 32 (Y): H 9.698 9.698 7.904 1.794 RESID 33 (L): N 119.790 119.790 120.130 -0.340 RESID 33 (L): HA 5.710 5.710 4.671 1.039 RESID 33 (L): C 175.551 175.551 175.287 0.264 RESID 33 (L): CA 52.480 52.480 54.801 -2.321 RESID 33 (L): CB 44.285 44.285 44.700 -0.415 RESID 33 (L): H 9.111 9.111 8.752 0.359 RESID 34 (L): N 125.829 125.829 127.313 -1.484 RESID 34 (L): HA 5.410 5.410 5.038 0.372 RESID 34 (L): C 174.819 174.819 174.809 0.010 RESID 34 (L): CA 53.320 53.320 53.534 -0.214 RESID 34 (L): CB 44.580 44.580 45.259 -0.679 RESID 34 (L): H 9.847 9.847 8.327 1.520 RESID 35 (D): N 126.739 126.739 128.673 -1.934 RESID 35 (D): HA 5.140 5.140 5.038 0.102 RESID 35 (D): C 176.690 176.690 175.359 1.331 RESID 35 (D): CA 53.600 53.600 53.995 -0.395 RESID 35 (D): CB 42.200 42.200 41.032 1.168 RESID 35 (D): H 9.740 9.740 8.674 1.066 RESID 36 (T): N 118.603 118.603 114.111 4.492 RESID 36 (T): HA 4.290 4.290 4.283 0.007 RESID 36 (T): C 175.471 175.471 174.459 1.012 RESID 36 (T): CA 60.800 60.800 59.392 1.407 RESID 36 (T): CB 68.500 68.500 70.617 -2.117 RESID 36 (T): H 8.596 8.596 7.788 0.808 RESID 37 (W): N 122.021 122.021 122.391 -0.370 RESID 37 (W): HA 4.050 4.050 4.436 -0.386 RESID 37 (W): C 177.341 177.341 176.287 1.054 RESID 37 (W): CA 61.800 61.800 59.296 2.504 RESID 37 (W): CB 29.000 29.000 29.508 -0.508 RESID 37 (W): H 9.090 9.090 8.324 0.766 RESID 38 (D): N 117.786 117.786 118.081 -0.295 RESID 38 (D): HA 4.390 4.390 4.771 -0.381 RESID 38 (D): CA 56.000 56.000 56.067 -0.067 RESID 38 (D): CB 41.300 41.300 42.327 -1.027 RESID 38 (D): H 8.676 8.676 7.759 0.917 RESID 39 (Q): N 110.693 110.693 114.422 -3.729 RESID 39 (Q): HA 4.490 4.490 4.470 0.020 RESID 39 (Q): C 173.398 173.398 174.316 -0.918 RESID 39 (Q): CA 54.800 54.800 55.429 -0.629 RESID 39 (Q): CB 32.200 32.200 31.568 0.632 RESID 39 (Q): H 7.325 7.325 7.941 -0.616 RESID 40 (I): N 120.287 120.287 122.546 -2.259 RESID 40 (I): HA 4.980 4.980 4.665 0.315 RESID 40 (I): C 175.143 175.143 175.574 -0.431 RESID 40 (I): CA 60.100 60.100 61.507 -1.407 RESID 40 (I): CB 39.700 39.700 38.835 0.865 RESID 40 (I): H 8.663 8.663 8.600 0.063 RESID 41 (F): N 124.653 124.653 126.864 -2.211 RESID 41 (F): HA 5.490 5.490 4.906 0.584 RESID 41 (F): C 174.167 174.167 175.159 -0.992 RESID 41 (F): CA 57.400 57.400 57.288 0.112 RESID 41 (F): CB 42.200 42.200 40.409 1.791 RESID 41 (F): H 9.555 9.555 9.342 0.213 RESID 42 (F): N 128.681 128.681 125.326 3.355 RESID 42 (F): HA 5.580 5.580 4.945 0.635 RESID 42 (F): C 172.940 172.940 174.903 -1.963 RESID 42 (F): CA 54.700 54.700 55.800 -1.100 RESID 42 (F): CB 41.000 41.000 38.976 2.024 RESID 42 (F): H 9.647 9.647 8.408 1.239 RESID 43 (W): N 128.634 128.634 125.987 2.647 RESID 43 (W): HA 5.280 5.280 4.820 0.460 RESID 43 (W): C 175.877 175.877 174.616 1.261 RESID 43 (W): CA 58.000 58.000 56.724 1.276 RESID 43 (W): CB 32.200 32.200 30.101 2.099 RESID 43 (W): H 9.997 9.997 8.827 1.170 RESID 44 (I): N 126.166 126.166 126.267 -0.101 RESID 44 (I): HA 4.150 4.150 4.509 -0.359 RESID 44 (I): C 175.190 175.190 175.492 -0.302 RESID 44 (I): CA 60.500 60.500 60.293 0.207 RESID 44 (I): CB 39.300 39.300 39.738 -0.438 RESID 44 (I): H 8.359 8.359 7.822 0.537 RESID 45 (G): N 119.260 119.260 114.251 5.009 RESID 45 (G): C 176.163 176.163 174.497 1.666 RESID 45 (G): CA 46.600 46.600 44.745 1.855 RESID 45 (G): H 7.603 7.603 8.169 -0.566 RESID 46 (K): N 124.868 124.868 119.409 5.459 RESID 46 (K): HA 4.070 4.070 4.409 -0.339 RESID 46 (K): C 177.700 177.700 177.432 0.268 RESID 46 (K): CA 59.200 59.200 57.509 1.691 RESID 46 (K): CB 32.400 32.400 33.289 -0.889 RESID 46 (K): H 9.104 9.104 8.352 0.752 RESID 47 (G): N 106.230 106.230 107.511 -1.281 RESID 47 (G): C 175.326 175.326 174.009 1.317 RESID 47 (G): CA 44.200 44.200 45.324 -1.124 RESID 47 (G): H 8.954 8.954 8.108 0.846 RESID 48 (A): N 125.925 125.925 122.842 3.083 RESID 48 (A): HA 4.620 4.620 4.194 0.426 RESID 48 (A): C 177.829 177.829 177.450 0.379 RESID 48 (A): CA 52.700 52.700 52.370 0.330 RESID 48 (A): CB 19.900 19.900 18.900 1.000 RESID 48 (A): H 7.484 7.484 7.830 -0.346 RESID 49 (N): N 119.683 119.683 122.730 -3.047 RESID 49 (N): HA 5.100 5.100 4.544 0.556 RESID 49 (N): C 175.874 175.874 176.974 -1.100 RESID 49 (N): CA 51.600 51.600 53.925 -2.325 RESID 49 (N): CB 41.000 41.000 39.339 1.661 RESID 49 (N): H 8.921 8.921 8.346 0.575 RESID 50 (E): N 118.057 118.057 121.043 -2.986 RESID 50 (E): HA 4.000 4.000 4.096 -0.096 RESID 50 (E): C 178.722 178.722 178.488 0.234 RESID 50 (E): CA 59.600 59.600 59.869 -0.269 RESID 50 (E): CB 29.600 29.600 29.526 0.074 RESID 50 (E): H 8.828 8.828 8.945 -0.117 RESID 51 (S): N 115.397 115.397 114.903 0.494 RESID 51 (S): HA 4.350 4.350 4.183 0.167 RESID 51 (S): C 177.932 177.932 176.277 1.655 RESID 51 (S): CA 61.800 61.800 61.288 0.512 RESID 51 (S): CB 62.700 62.700 63.068 -0.368 RESID 51 (S): H 8.401 8.401 8.336 0.065 RESID 52 (E): N 122.271 122.271 121.782 0.489 RESID 52 (E): HA 4.100 4.100 4.106 -0.006 RESID 52 (E): C 177.665 177.665 178.450 -0.785 RESID 52 (E): CA 59.200 59.200 59.691 -0.491 RESID 52 (E): CB 28.400 28.400 29.001 -0.601 RESID 52 (E): H 8.566 8.566 8.315 0.251 RESID 53 (K): N 119.319 119.319 118.361 0.958 RESID 53 (K): HA 4.040 4.040 3.965 0.075 RESID 53 (K): C 178.727 178.727 178.450 0.277 RESID 53 (K): CA 60.900 60.900 59.182 1.718 RESID 53 (K): CB 32.600 32.600 32.173 0.427 RESID 53 (K): H 7.704 7.704 7.559 0.145 RESID 54 (E): N 119.268 119.268 118.938 0.330 RESID 54 (E): HA 4.060 4.060 4.118 -0.058 RESID 54 (E): C 179.211 179.211 178.324 0.887 RESID 54 (E): CA 59.500 59.500 59.045 0.455 RESID 54 (E): CB 29.900 29.900 29.688 0.212 RESID 54 (E): H 8.173 8.173 7.308 0.865 RESID 55 (A): N 121.311 121.311 121.933 -0.622 RESID 55 (A): HA 3.950 3.950 3.816 0.134 RESID 55 (A): C 180.920 180.920 179.351 1.569 RESID 55 (A): CA 54.500 54.500 54.702 -0.202 RESID 55 (A): CB 15.800 15.800 17.139 -1.339 RESID 55 (A): H 7.954 7.954 8.346 -0.392 RESID 56 (A): N 123.395 123.395 119.401 3.994 RESID 56 (A): HA 4.020 4.020 4.142 -0.122 RESID 56 (A): C 178.383 178.383 178.939 -0.556 RESID 56 (A): CA 55.400 55.400 54.579 0.821 RESID 56 (A): CB 19.600 19.600 18.316 1.284 RESID 56 (A): H 8.393 8.393 8.088 0.305 RESID 57 (A): N 120.754 120.754 120.930 -0.176 RESID 57 (A): HA 3.920 3.920 3.900 0.020 RESID 57 (A): C 180.433 180.433 179.544 0.889 RESID 57 (A): CA 55.700 55.700 54.675 1.025 RESID 57 (A): CB 17.700 17.700 18.543 -0.843 RESID 57 (A): H 7.690 7.690 7.351 0.339 RESID 58 (E): N 118.337 118.337 118.694 -0.357 RESID 58 (E): HA 4.100 4.100 4.097 0.003 RESID 58 (E): C 179.210 179.210 179.106 0.104 RESID 58 (E): CA 59.200 59.200 59.368 -0.168 RESID 58 (E): CB 29.300 29.300 29.868 -0.568 RESID 58 (E): H 7.423 7.423 7.887 -0.464 RESID 59 (T): N 118.744 118.744 116.032 2.712 RESID 59 (T): HA 3.860 3.860 3.972 -0.112 RESID 59 (T): C 175.722 175.722 176.108 -0.386 RESID 59 (T): CA 67.420 67.420 66.036 1.384 RESID 59 (T): CB 68.590 68.590 68.742 -0.152 RESID 59 (T): H 8.354 8.354 8.467 -0.113 RESID 60 (A): N 122.991 122.991 122.792 0.199 RESID 60 (A): HA 3.730 3.730 3.821 -0.091 RESID 60 (A): C 178.155 178.155 179.372 -1.217 RESID 60 (A): CA 55.700 55.700 54.783 0.917 RESID 60 (A): CB 17.800 17.800 18.167 -0.367 RESID 60 (A): H 8.294 8.294 7.507 0.787 RESID 61 (Q): N 113.649 113.649 117.056 -3.407 RESID 61 (Q): HA 3.990 3.990 3.913 0.077 RESID 61 (Q): C 178.640 178.640 178.269 0.371 RESID 61 (Q): CA 58.920 58.920 59.373 -0.453 RESID 61 (Q): CB 28.460 28.460 28.256 0.204 RESID 61 (Q): H 7.215 7.215 7.903 -0.688 RESID 62 (E): N 120.684 120.684 118.165 2.519 RESID 62 (E): HA 4.040 4.040 4.038 0.002 RESID 62 (E): C 179.047 179.047 178.142 0.905 RESID 62 (E): CA 59.200 59.200 59.240 -0.041 RESID 62 (E): CB 29.300 29.300 29.286 0.014 RESID 62 (E): H 8.126 8.126 7.816 0.310 RESID 63 (Y): N 122.118 122.118 119.344 2.774 RESID 63 (Y): HA 4.230 4.230 4.293 -0.063 RESID 63 (Y): C 178.643 178.643 177.706 0.937 RESID 63 (Y): CA 60.100 60.100 60.763 -0.663 RESID 63 (Y): CB 37.800 37.800 39.070 -1.270 RESID 63 (Y): H 8.796 8.796 7.692 1.104 RESID 64 (L): N 119.163 119.163 120.010 -0.847 RESID 64 (L): HA 3.680 3.680 4.016 -0.336 RESID 64 (L): C 178.475 178.475 179.204 -0.729 RESID 64 (L): CA 58.000 58.000 57.918 0.082 RESID 64 (L): CB 42.500 42.500 40.421 2.079 RESID 64 (L): H 7.799 7.799 7.804 -0.005 RESID 65 (R): N 116.868 116.868 117.190 -0.322 RESID 65 (R): HA 4.070 4.070 3.996 0.074 RESID 65 (R): C 177.464 177.464 177.887 -0.423 RESID 65 (R): CA 58.600 58.600 57.831 0.769 RESID 65 (R): CB 30.800 30.800 29.710 1.090 RESID 65 (R): H 7.842 7.842 7.591 0.251 RESID 66 (S): N 112.527 112.527 113.844 -1.317 RESID 66 (S): HA 4.360 4.360 4.095 0.265 RESID 66 (S): C 174.087 174.087 174.892 -0.805 RESID 66 (S): CA 59.440 59.440 60.166 -0.727 RESID 66 (S): CB 64.120 64.120 63.428 0.692 RESID 66 (S): H 7.907 7.907 7.965 -0.058 RESID 67 (H): N 123.090 123.090 119.281 3.809 RESID 67 (H): HA 4.660 4.660 4.820 -0.160 RESID 67 (H): CA 55.400 55.400 53.604 1.796 RESID 67 (H): CB 29.600 29.600 32.140 -2.540 RESID 67 (H): H 7.515 7.515 7.639 -0.124 RESID 68 (P): C 176.365 176.365 176.802 -0.437 RESID 68 (P): CB 38.360 38.360 32.667 5.693 RESID 69 (G): N 124.202 124.202 106.116 18.086 RESID 69 (G): C 174.331 174.331 173.327 1.004 RESID 69 (G): CA 45.700 45.700 44.506 1.194 RESID 69 (G): H 8.166 8.166 8.077 0.089 RESID 70 (S): N 115.467 115.467 118.026 -2.559 RESID 70 (S): HA 4.450 4.450 4.499 -0.049 RESID 70 (S): C 174.329 174.329 175.423 -1.094 RESID 70 (S): CA 58.640 58.640 59.201 -0.561 RESID 70 (S): CB 63.040 63.040 63.996 -0.956 RESID 70 (S): H 8.280 8.280 8.772 -0.492 RESID 71 (R): N 120.585 120.585 120.441 0.144 RESID 71 (R): HA 4.230 4.230 4.580 -0.350 RESID 71 (R): C 175.793 175.793 175.385 0.408 RESID 71 (R): CA 55.100 55.100 55.681 -0.581 RESID 71 (R): CB 31.400 31.400 30.467 0.933 RESID 71 (R): H 8.341 8.341 8.527 -0.186 RESID 72 (D): N 120.258 120.258 119.133 1.125 RESID 72 (D): HA 4.440 4.440 4.607 -0.167 RESID 72 (D): C 178.038 178.038 177.107 0.931 RESID 72 (D): CA 54.530 54.530 57.248 -2.717 RESID 72 (D): CB 40.770 40.770 40.423 0.347 RESID 72 (D): H 8.471 8.471 8.441 0.030 RESID 73 (L): N 127.518 127.518 118.122 9.396 RESID 73 (L): HA 4.090 4.090 4.157 -0.067 RESID 73 (L): C 177.417 177.417 178.121 -0.704 RESID 73 (L): CA 57.000 57.000 57.564 -0.564 RESID 73 (L): CB 41.000 41.000 42.227 -1.227 RESID 73 (L): H 8.826 8.826 7.719 1.107 RESID 74 (D): N 117.787 117.787 118.226 -0.439 RESID 74 (D): HA 4.740 4.740 4.536 0.204 RESID 74 (D): C 175.765 175.765 176.477 -0.712 RESID 74 (D): CA 53.900 53.900 56.025 -2.125 RESID 74 (D): CB 40.470 40.470 40.855 -0.385 RESID 74 (D): H 8.480 8.480 8.316 0.164 RESID 75 (T): N 119.682 119.682 116.431 3.251 RESID 75 (T): HA 4.210 4.210 4.824 -0.614 RESID 75 (T): CA 62.440 62.440 59.291 3.149 RESID 75 (T): CB 70.940 70.940 69.412 1.528 RESID 75 (T): H 7.303 7.303 7.918 -0.615 RESID 76 (P): HA 4.240 4.240 4.353 -0.113 RESID 76 (P): C 174.823 174.823 176.290 -1.467 RESID 76 (P): CA 63.600 63.600 62.143 1.457 RESID 76 (P): CB 33.100 33.100 32.447 0.653 RESID 77 (I): N 121.906 121.906 118.395 3.511 RESID 77 (I): HA 4.990 4.990 3.740 1.250 RESID 77 (I): C 176.571 176.571 176.692 -0.121 RESID 77 (I): CA 59.500 59.500 61.475 -1.975 RESID 77 (I): CB 38.100 38.100 38.265 -0.165 RESID 77 (I): H 8.052 8.052 7.910 0.142 RESID 78 (I): N 130.054 130.054 128.615 1.439 RESID 78 (I): HA 4.300 4.300 4.025 0.275 RESID 78 (I): C 175.471 175.471 175.291 0.180 RESID 78 (I): CA 59.800 59.800 60.650 -0.850 RESID 78 (I): CB 39.300 39.300 37.376 1.925 RESID 78 (I): H 8.977 8.977 8.125 0.852 RESID 79 (V): N 130.072 130.072 128.044 2.028 RESID 79 (V): HA 4.690 4.690 3.944 0.746 RESID 79 (V): C 176.024 176.024 175.782 0.242 RESID 79 (V): CA 63.900 63.900 63.633 0.267 RESID 79 (V): CB 31.700 31.700 32.157 -0.457 RESID 79 (V): H 8.872 8.872 8.077 0.795 RESID 80 (V): N 129.055 129.055 126.570 2.485 RESID 80 (V): HA 4.420 4.420 4.316 0.104 RESID 80 (V): C 173.028 173.028 174.634 -1.606 RESID 80 (V): CA 60.000 60.000 60.520 -0.520 RESID 80 (V): CB 35.400 35.400 34.387 1.013 RESID 80 (V): H 9.608 9.608 8.203 1.405 RESID 81 (K): N 123.854 123.854 122.047 1.807 RESID 81 (K): HA 4.170 4.170 4.706 -0.536 RESID 81 (K): C 175.225 175.225 175.717 -0.492 RESID 81 (K): CA 55.100 55.100 54.870 0.230 RESID 81 (K): CB 34.200 34.200 35.041 -0.841 RESID 81 (K): H 8.441 8.441 8.356 0.085 RESID 82 (Q): N 121.237 121.237 120.266 0.971 RESID 82 (Q): HA 3.960 3.960 4.145 -0.185 RESID 82 (Q): C 177.016 177.016 176.114 0.902 RESID 82 (Q): CA 56.500 56.500 56.596 -0.097 RESID 82 (Q): CB 28.100 28.100 28.502 -0.402 RESID 82 (Q): H 6.493 6.493 8.678 -2.185 RESID 83 (G): N 118.629 118.629 112.346 6.283 RESID 83 (G): C 174.491 174.491 173.156 1.335 RESID 83 (G): CA 45.400 45.400 44.333 1.067 RESID 83 (G): H 10.072 10.072 8.185 1.887 RESID 84 (F): N 120.834 120.834 120.175 0.659 RESID 84 (F): HA 4.910 4.910 4.625 0.285 RESID 84 (F): C 177.056 177.056 174.311 2.745 RESID 84 (F): CA 56.500 56.500 57.305 -0.805 RESID 84 (F): CB 38.700 38.700 40.819 -2.119 RESID 84 (F): H 8.431 8.431 7.266 1.165 RESID 85 (E): N 125.174 125.174 125.245 -0.071 RESID 85 (E): HA 4.110 4.110 4.843 -0.733 RESID 85 (E): CA 56.880 56.880 52.646 4.234 RESID 85 (E): CB 28.170 28.170 31.392 -3.222 RESID 85 (E): H 10.207 10.207 8.540 1.667 RESID 87 (P): HA 4.750 4.750 4.469 0.281 RESID 87 (P): C 178.401 178.401 177.904 0.497 RESID 87 (P): CA 64.500 64.500 64.758 -0.258 RESID 87 (P): CB 31.400 31.400 31.984 -0.584 RESID 88 (T): N 107.088 107.088 112.286 -5.198 RESID 88 (T): HA 4.080 4.080 4.025 0.055 RESID 88 (T): C 174.325 174.325 175.649 -1.324 RESID 88 (T): CA 63.200 63.200 64.999 -1.799 RESID 88 (T): CB 68.300 68.300 68.123 0.177 RESID 88 (T): H 7.316 7.316 8.120 -0.804 RESID 89 (F): N 119.031 119.031 122.239 -3.208 RESID 89 (F): HA 3.920 3.920 3.916 0.004 RESID 89 (F): C 175.661 175.661 177.227 -1.566 RESID 89 (F): CA 60.000 60.000 60.785 -0.785 RESID 89 (F): CB 41.060 41.060 38.662 2.398 RESID 89 (F): H 7.437 7.437 7.792 -0.355 RESID 90 (T): N 107.216 107.216 116.669 -9.453 RESID 90 (T): HA 3.210 3.210 3.245 -0.035 RESID 90 (T): C 177.340 177.340 176.998 0.342 RESID 90 (T): CA 65.000 65.000 67.225 -2.225 RESID 90 (T): CB 68.200 68.200 67.741 0.459 RESID 90 (T): H 7.675 7.675 7.925 -0.250 RESID 91 (G): N 106.674 106.674 109.004 -2.330 RESID 91 (G): C 174.591 174.591 174.669 -0.078 RESID 91 (G): CA 46.300 46.300 45.594 0.706 RESID 91 (G): H 7.865 7.865 7.457 0.408 RESID 92 (W): N 117.951 117.951 118.788 -0.837 RESID 92 (W): HA 4.490 4.490 4.284 0.206 RESID 92 (W): C 174.042 174.042 176.058 -2.016 RESID 92 (W): CA 57.470 57.470 56.951 0.519 RESID 92 (W): CB 29.630 29.630 29.324 0.306 RESID 92 (W): H 7.018 7.018 7.145 -0.127 RESID 93 (F): N 118.863 118.863 115.370 3.493 RESID 93 (F): HA 4.610 4.610 4.232 0.378 RESID 93 (F): C 175.872 175.872 176.882 -1.010 RESID 93 (F): CA 56.900 56.900 56.900 0.000 RESID 93 (F): CB 40.800 40.800 40.121 0.679 RESID 93 (F): H 7.956 7.956 7.591 0.365 RESID 94 (M): N 121.781 121.781 119.040 2.741 RESID 94 (M): HA 4.200 4.200 4.181 0.019 RESID 94 (M): C 175.794 175.794 175.907 -0.113 RESID 94 (M): CA 57.900 57.900 56.845 1.055 RESID 94 (M): CB 32.300 32.300 32.492 -0.192 RESID 94 (M): H 8.825 8.825 8.616 0.209 RESID 95 (A): N 120.648 120.648 122.210 -1.562 RESID 95 (A): HA 4.440 4.440 4.435 0.005 RESID 95 (A): C 175.600 175.600 176.493 -0.893 RESID 95 (A): CA 51.800 51.800 50.898 0.902 RESID 95 (A): CB 20.800 20.800 18.915 1.885 RESID 95 (A): H 8.037 8.037 7.558 0.479 RESID 96 (W): N 121.009 121.009 123.673 -2.664 RESID 96 (W): HA 4.210 4.210 4.376 -0.166 RESID 96 (W): C 174.409 174.409 176.059 -1.650 RESID 96 (W): CA 57.800 57.800 57.869 -0.069 RESID 96 (W): CB 30.500 30.500 29.958 0.542 RESID 96 (W): H 8.481 8.481 8.420 0.061 RESID 97 (D): N 128.963 128.963 120.755 8.208 RESID 97 (D): HA 5.090 5.090 5.124 -0.034 RESID 97 (D): CA 49.560 49.560 50.677 -1.117 RESID 97 (D): CB 42.530 42.530 43.439 -0.909 RESID 97 (D): H 8.850 8.850 8.977 -0.127 RESID 98 (P): HA 4.510 4.510 4.444 0.066 RESID 98 (P): C 177.169 177.169 177.315 -0.146 RESID 98 (P): CA 64.200 64.200 64.147 0.053 RESID 98 (P): CB 32.570 32.570 31.989 0.581 RESID 99 (L): N 118.381 118.381 119.032 -0.651 RESID 99 (L): HA 4.530 4.530 4.510 0.020 RESID 99 (L): C 177.338 177.338 178.181 -0.843 RESID 99 (L): CA 54.550 54.550 55.084 -0.534 RESID 99 (L): CB 40.750 40.750 41.366 -0.616 RESID 99 (L): H 8.372 8.372 7.644 0.728 RESID 100 (C): N 119.396 119.396 119.411 -0.015 RESID 100 (C): HA 3.610 3.610 4.318 -0.708 RESID 100 (C): C 174.820 174.820 176.011 -1.191 RESID 100 (C): CA 61.500 61.500 61.975 -0.475 RESID 100 (C): CB 27.300 27.300 26.977 0.323 RESID 100 (C): H 7.052 7.052 7.960 -0.908 RESID 101 (W): N 115.737 115.737 120.933 -5.196 RESID 101 (W): HA 4.780 4.780 4.596 0.184 RESID 101 (W): C 176.485 176.485 175.932 0.553 RESID 101 (W): CA 58.900 58.900 57.323 1.577 RESID 101 (W): CB 28.100 28.100 29.143 -1.044 RESID 101 (W): H 7.625 7.625 7.931 -0.306 RESID 102 (S): N 115.896 115.896 114.847 1.049 RESID 102 (S): HA 4.520 4.520 4.322 0.198 RESID 102 (S): C 174.333 174.333 175.167 -0.834 RESID 102 (S): CA 59.200 59.200 60.551 -1.351 RESID 102 (S): CB 64.100 64.100 63.080 1.020 RESID 102 (S): H 7.916 7.916 7.768 0.148 RESID 103 (D): N 122.262 122.262 121.569 0.693 RESID 103 (D): HA 4.660 4.660 4.728 -0.068 RESID 103 (D): C 176.129 176.129 178.125 -1.996 RESID 103 (D): CA 54.700 54.700 55.859 -1.159 RESID 103 (D): CB 41.000 41.000 41.187 -0.187 RESID 103 (D): H 8.450 8.450 7.954 0.496 RESID 104 (R): N 120.795 120.795 120.565 0.230 RESID 104 (R): HA 4.330 4.330 4.104 0.226 RESID 104 (R): C 176.283 176.283 177.602 -1.319 RESID 104 (R): CA 56.200 56.200 58.235 -2.035 RESID 104 (R): CB 30.750 30.750 29.893 0.857 RESID 104 (R): H 8.117 8.117 7.447 0.670 RESID 105 (K): N 122.131 122.131 117.219 4.912 RESID 105 (K): HA 4.345 4.345 4.542 -0.197 RESID 105 (K): C 176.284 176.284 175.838 0.446 RESID 105 (K): CA 56.300 56.300 55.551 0.749 RESID 105 (K): CB 33.100 33.100 32.010 1.090 RESID 105 (K): H 8.294 8.294 8.115 0.179 RESID 106 (S): N 116.993 116.993 115.967 1.026 RESID 106 (S): HA 4.470 4.470 4.643 -0.173 RESID 106 (S): CA 58.300 58.300 57.908 0.392 RESID 106 (S): CB 64.200 64.200 64.819 -0.619 RESID 106 (S): H 8.235 8.235 7.884 0.351 N HA C CA CB H RESID 3 (L): 5.047 0.370 -1.455 -0.466 0.823 0.366 RESID 4 (F): 7.310 0.291 0.264 -0.914 0.518 0.956 RESID 5 (E): 0.412 -0.890 -1.066 -0.439 2.487 0.907 RESID 6 (C): 1.643 -0.069 -1.556 0.997 1.290 0.667 RESID 7 (S): -5.428 0.523 2.857 -1.361 -0.341 -0.343 RESID 8 (N): 4.386 0.507 2.623 -1.018 -1.116 1.640 RESID 9 (K): -0.133 0.062 0.592 0.702 -0.925 0.575 RESID 10 (T): 1.765 0.009 -0.403 0.737 0.091 0.638 RESID 11 (G): 0.498 ----- -0.767 -0.413 ----- 0.158 RESID 12 (R): -2.111 -0.045 -0.668 -0.829 -0.120 -0.290 RESID 13 (F): -1.241 -0.079 -0.296 1.954 -0.928 0.296 RESID 14 (L): 2.664 0.073 -0.335 1.288 1.522 0.795 RESID 15 (A): -0.216 1.135 0.623 -1.551 0.544 0.046 RESID 16 (T): 0.711 0.105 0.915 0.464 0.089 1.081 RESID 17 (E): 5.767 -0.157 0.818 2.059 -2.427 0.731 RESID 18 (I): 3.086 0.327 1.538 1.299 -1.538 0.486 RESID 19 (V): 1.226 0.559 -0.659 -1.270 0.344 0.636 RESID 20 (D): -0.675 0.156 0.502 -0.289 -0.927 0.757 RESID 21 (F): -9.824 0.132 -0.243 0.959 -0.438 -0.942 RESID 22 (T): 0.465 0.136 -0.573 0.063 1.636 1.242 RESID 23 (Q): 2.538 -0.414 -0.597 0.498 -0.581 0.998 RESID 24 (D): -5.795 -0.349 -0.800 -1.006 0.220 -0.012 RESID 25 (D): -0.744 -0.168 -0.855 1.240 0.710 -0.332 RESID 26 (L): -4.784 -0.873 -2.338 -1.494 -1.427 0.151 RESID 27 (D): 0.517 0.225 0.035 -1.035 1.659 0.446 RESID 28 (E): 4.660 0.146 -1.572 -1.649 -0.758 -0.267 RESID 29 (N): -2.555 -0.382 2.071 -0.145 0.063 0.929 RESID 30 (D): 5.444 0.830 -2.434 0.878 -0.102 0.833 RESID 31 (V): -7.901 1.173 -1.795 -1.886 3.608 -1.047 RESID 32 (Y): -5.282 0.242 -0.581 1.647 1.841 1.794 RESID 33 (L): -0.340 1.039 0.264 -2.321 -0.415 0.359 RESID 34 (L): -1.484 0.372 0.010 -0.214 -0.679 1.520 RESID 35 (D): -1.934 0.102 1.331 -0.395 1.168 1.066 RESID 36 (T): 4.492 0.007 1.012 1.407 -2.117 0.808 RESID 37 (W): -0.370 -0.386 1.054 2.504 -0.508 0.766 RESID 38 (D): -0.295 -0.381 ----- -0.067 -1.027 0.917 RESID 39 (Q): -3.729 0.020 -0.918 -0.629 0.632 -0.616 RESID 40 (I): -2.259 0.315 -0.431 -1.407 0.865 0.063 RESID 41 (F): -2.211 0.584 -0.992 0.112 1.791 0.213 RESID 42 (F): 3.355 0.635 -1.963 -1.100 2.024 1.239 RESID 43 (W): 2.647 0.460 1.261 1.276 2.099 1.170 RESID 44 (I): -0.101 -0.359 -0.302 0.207 -0.438 0.537 RESID 45 (G): 5.009 ----- 1.666 1.855 ----- -0.566 RESID 46 (K): 5.459 -0.339 0.268 1.691 -0.889 0.752 RESID 47 (G): -1.281 ----- 1.317 -1.124 ----- 0.846 RESID 48 (A): 3.083 0.426 0.379 0.330 1.000 -0.346 RESID 49 (N): -3.047 0.556 -1.100 -2.325 1.661 0.575 RESID 50 (E): -2.986 -0.096 0.234 -0.269 0.074 -0.117 RESID 51 (S): 0.494 0.167 1.655 0.512 -0.368 0.065 RESID 52 (E): 0.489 -0.006 -0.785 -0.491 -0.601 0.251 RESID 53 (K): 0.958 0.075 0.277 1.718 0.427 0.145 RESID 54 (E): 0.330 -0.058 0.887 0.455 0.212 0.865 RESID 55 (A): -0.622 0.134 1.569 -0.202 -1.339 -0.392 RESID 56 (A): 3.994 -0.122 -0.556 0.821 1.284 0.305 RESID 57 (A): -0.176 0.020 0.889 1.025 -0.843 0.339 RESID 58 (E): -0.357 0.003 0.104 -0.168 -0.568 -0.464 RESID 59 (T): 2.712 -0.112 -0.386 1.384 -0.152 -0.113 RESID 60 (A): 0.199 -0.091 -1.217 0.917 -0.367 0.787 RESID 61 (Q): -3.407 0.077 0.371 -0.453 0.204 -0.688 RESID 62 (E): 2.519 0.002 0.905 -0.041 0.014 0.310 RESID 63 (Y): 2.774 -0.063 0.937 -0.663 -1.270 1.104 RESID 64 (L): -0.847 -0.336 -0.729 0.082 2.079 -0.005 RESID 65 (R): -0.322 0.074 -0.423 0.769 1.090 0.251 RESID 66 (S): -1.317 0.265 -0.805 -0.727 0.692 -0.058 RESID 67 (H): 3.809 -0.160 ----- 1.796 -2.540 -0.124 RESID 68 (P): ----- ----- -0.437 ----- 5.693 ----- RESID 69 (G): 18.086 ----- 1.004 1.194 ----- 0.089 RESID 70 (S): -2.559 -0.049 -1.094 -0.561 -0.956 -0.492 RESID 71 (R): 0.144 -0.350 0.408 -0.581 0.933 -0.186 RESID 72 (D): 1.125 -0.167 0.931 -2.717 0.347 0.030 RESID 73 (L): 9.396 -0.067 -0.704 -0.564 -1.227 1.107 RESID 74 (D): -0.439 0.204 -0.712 -2.125 -0.385 0.164 RESID 75 (T): 3.251 -0.614 ----- 3.149 1.528 -0.615 RESID 76 (P): ----- -0.113 -1.467 1.457 0.653 ----- RESID 77 (I): 3.511 1.250 -0.121 -1.975 -0.165 0.142 RESID 78 (I): 1.439 0.275 0.180 -0.850 1.925 0.852 RESID 79 (V): 2.028 0.746 0.242 0.267 -0.457 0.795 RESID 80 (V): 2.485 0.104 -1.606 -0.520 1.013 1.405 RESID 81 (K): 1.807 -0.536 -0.492 0.230 -0.841 0.085 RESID 82 (Q): 0.971 -0.185 0.902 -0.097 -0.402 -2.185 RESID 83 (G): 6.283 ----- 1.335 1.067 ----- 1.887 RESID 84 (F): 0.659 0.285 2.745 -0.805 -2.119 1.165 RESID 85 (E): -0.071 -0.733 ----- 4.234 -3.222 1.667 RESID 87 (P): ----- 0.281 0.497 -0.258 -0.584 ----- RESID 88 (T): -5.198 0.055 -1.324 -1.799 0.177 -0.804 RESID 89 (F): -3.208 0.004 -1.566 -0.785 2.398 -0.355 RESID 90 (T): -9.453 -0.035 0.342 -2.225 0.459 -0.250 RESID 91 (G): -2.330 ----- -0.078 0.706 ----- 0.408 RESID 92 (W): -0.837 0.206 -2.016 0.519 0.306 -0.127 RESID 93 (F): 3.493 0.378 -1.010 0.000 0.679 0.365 RESID 94 (M): 2.741 0.019 -0.113 1.055 -0.192 0.209 RESID 95 (A): -1.562 0.005 -0.893 0.902 1.885 0.479 RESID 96 (W): -2.664 -0.166 -1.650 -0.069 0.542 0.061 RESID 97 (D): 8.208 -0.034 ----- -1.117 -0.909 -0.127 RESID 98 (P): ----- 0.066 -0.146 0.053 0.581 ----- RESID 99 (L): -0.651 0.020 -0.843 -0.534 -0.616 0.728 RESID 100 (C): -0.015 -0.708 -1.191 -0.475 0.323 -0.908 RESID 101 (W): -5.196 0.184 0.553 1.577 -1.044 -0.306 RESID 102 (S): 1.049 0.198 -0.834 -1.351 1.020 0.148 RESID 103 (D): 0.693 -0.068 -1.996 -1.159 -0.187 0.496 RESID 104 (R): 0.230 0.226 -1.319 -2.035 0.857 0.670 RESID 105 (K): 4.912 -0.197 0.446 0.749 1.090 0.179 RESID 106 (S): 1.026 -0.173 ----- 0.392 -0.619 0.351 DATA CS_STAT_INFO N RMS: 3.887 ppm Count: 100 Average Difference: -0.546 +/- 3.867 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 109 Average Difference: -0.092 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 98 Average Difference: 0.144 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 103 Average Difference: -0.007 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 98 Average Difference: -0.149 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 100 Average Difference: -0.333 +/- 0.676 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.203 117.203 120.398 -3.195 RESID 2 (R): HA 5.050 5.050 5.082 -0.032 RESID 2 (R): C 172.726 172.726 174.879 -2.153 RESID 2 (R): CA 55.200 55.200 54.403 0.797 RESID 2 (R): CB 29.900 29.900 32.676 -2.776 RESID 2 (R): H 8.108 8.108 8.369 -0.261 RESID 3 (L): N 125.261 125.261 118.951 6.310 RESID 3 (L): HA 5.220 5.220 5.113 0.107 RESID 3 (L): C 174.166 174.166 175.293 -1.127 RESID 3 (L): CA 53.000 53.000 53.006 -0.006 RESID 3 (L): CB 45.400 45.400 45.486 -0.086 RESID 3 (L): H 8.542 8.542 8.221 0.321 RESID 4 (F): N 123.490 123.490 116.408 7.082 RESID 4 (F): HA 5.100 5.100 4.769 0.331 RESID 4 (F): C 174.820 174.820 174.546 0.274 RESID 4 (F): CA 56.290 56.290 57.283 -0.993 RESID 4 (F): CB 41.350 41.350 41.037 0.313 RESID 4 (F): H 9.591 9.591 8.688 0.903 RESID 5 (E): N 125.718 125.718 125.388 0.330 RESID 5 (E): HA 4.020 4.020 5.014 -0.994 RESID 5 (E): C 174.892 174.892 175.603 -0.711 RESID 5 (E): CA 56.100 56.100 56.426 -0.326 RESID 5 (E): CB 32.850 32.850 30.063 2.787 RESID 5 (E): H 9.484 9.484 8.560 0.924 RESID 6 (C): N 127.915 127.915 125.386 2.529 RESID 6 (C): HA 5.020 5.020 5.082 -0.062 RESID 6 (C): C 172.378 172.378 173.963 -1.585 RESID 6 (C): CA 58.000 58.000 57.281 0.719 RESID 6 (C): CB 29.300 29.300 29.093 0.207 RESID 6 (C): H 8.937 8.937 8.395 0.542 RESID 7 (S): N 113.574 113.574 118.630 -5.056 RESID 7 (S): HA 5.420 5.420 4.905 0.515 RESID 7 (S): C 175.632 175.632 173.010 2.622 RESID 7 (S): CA 55.400 55.400 56.572 -1.173 RESID 7 (S): CB 65.900 65.900 65.769 0.131 RESID 7 (S): H 7.873 7.873 8.223 -0.350 RESID 8 (N): N 126.153 126.153 121.881 4.272 RESID 8 (N): HA 5.640 5.640 5.121 0.519 RESID 8 (N): C 178.392 178.392 175.806 2.586 RESID 8 (N): CA 51.500 51.500 52.663 -1.163 RESID 8 (N): CB 38.100 38.100 39.232 -1.132 RESID 8 (N): H 10.299 10.299 8.695 1.603 RESID 9 (K): N 123.420 123.420 123.443 -0.023 RESID 9 (K): HA 4.230 4.230 4.175 0.055 RESID 9 (K): C 177.891 177.891 177.224 0.667 RESID 9 (K): CA 59.800 59.800 59.136 0.664 RESID 9 (K): CB 31.900 31.900 32.824 -0.924 RESID 9 (K): H 9.064 9.064 8.502 0.562 RESID 10 (T): N 110.292 110.292 108.547 1.745 RESID 10 (T): HA 4.480 4.480 4.480 -0.000 RESID 10 (T): C 175.392 175.392 175.861 -0.469 RESID 10 (T): CA 63.100 63.100 62.383 0.717 RESID 10 (T): CB 70.100 70.100 70.003 0.097 RESID 10 (T): H 8.525 8.525 7.893 0.632 RESID 11 (G): N 110.668 110.668 110.187 0.481 RESID 11 (G): C 172.867 172.867 173.662 -0.795 RESID 11 (G): CA 44.700 44.700 45.113 -0.413 RESID 11 (G): H 8.266 8.266 8.115 0.151 RESID 12 (R): N 118.170 118.170 120.309 -2.139 RESID 12 (R): HA 4.660 4.660 4.713 -0.053 RESID 12 (R): C 173.924 173.924 174.594 -0.670 RESID 12 (R): CA 53.900 53.900 54.743 -0.843 RESID 12 (R): CB 32.800 32.800 32.919 -0.118 RESID 12 (R): H 7.538 7.538 7.842 -0.304 RESID 13 (F): N 121.956 121.956 123.151 -1.195 RESID 13 (F): HA 4.534 4.534 4.629 -0.095 RESID 13 (F): C 174.005 174.005 174.311 -0.306 RESID 13 (F): CA 59.500 59.500 57.520 1.980 RESID 13 (F): CB 39.000 39.000 39.951 -0.951 RESID 13 (F): H 8.926 8.926 8.637 0.289 RESID 14 (L): N 129.824 129.824 127.212 2.612 RESID 14 (L): HA 4.310 4.310 4.247 0.063 RESID 14 (L): C 173.801 173.801 174.173 -0.372 RESID 14 (L): CA 54.200 54.200 52.876 1.324 RESID 14 (L): CB 46.600 46.600 44.989 1.611 RESID 14 (L): H 8.114 8.114 7.356 0.758 RESID 15 (A): N 125.201 125.201 125.469 -0.268 RESID 15 (A): HA 5.530 5.530 4.407 1.123 RESID 15 (A): C 177.178 177.178 176.587 0.591 RESID 15 (A): CA 49.800 49.800 51.341 -1.541 RESID 15 (A): CB 20.800 20.800 20.221 0.579 RESID 15 (A): H 8.234 8.234 8.198 0.036 RESID 16 (T): N 119.393 119.393 118.721 0.672 RESID 16 (T): HA 4.654 4.654 4.549 0.105 RESID 16 (T): C 173.434 173.434 172.513 0.921 RESID 16 (T): CA 61.261 61.261 60.770 0.491 RESID 16 (T): CB 71.500 71.500 71.363 0.137 RESID 16 (T): H 9.149 9.149 8.074 1.075 RESID 17 (E): N 128.928 128.928 123.114 5.814 RESID 17 (E): HA 4.390 4.390 4.473 -0.083 RESID 17 (E): C 175.799 175.799 174.860 0.939 RESID 17 (E): CA 56.800 56.800 54.672 2.128 RESID 17 (E): CB 29.400 29.400 31.939 -2.539 RESID 17 (E): H 9.269 9.269 8.507 0.762 RESID 18 (I): N 129.185 129.185 125.685 3.500 RESID 18 (I): HA 4.390 4.390 4.081 0.309 RESID 18 (I): C 176.202 176.202 174.721 1.481 RESID 18 (I): CA 59.700 59.700 58.692 1.008 RESID 18 (I): CB 38.100 38.100 40.070 -1.970 RESID 18 (I): H 8.814 8.814 8.290 0.524 RESID 19 (V): N 127.068 127.068 125.643 1.425 RESID 19 (V): HA 4.280 4.280 3.582 0.698 RESID 19 (V): C 175.632 175.632 175.991 -0.359 RESID 19 (V): CA 62.600 62.600 63.389 -0.789 RESID 19 (V): CB 32.500 32.500 32.234 0.266 RESID 19 (V): H 8.600 8.600 8.101 0.499 RESID 20 (D): N 122.793 122.793 123.286 -0.493 RESID 20 (D): HA 4.290 4.290 4.113 0.177 RESID 20 (D): C 175.742 175.742 175.094 0.648 RESID 20 (D): CA 55.100 55.100 55.454 -0.354 RESID 20 (D): CB 39.000 39.000 39.959 -0.959 RESID 20 (D): H 9.037 9.037 8.364 0.673 RESID 21 (F): N 113.443 113.443 123.468 -10.025 RESID 21 (F): HA 4.810 4.810 4.642 0.168 RESID 21 (F): C 175.062 175.062 175.273 -0.211 RESID 21 (F): CA 56.200 56.200 55.199 1.001 RESID 21 (F): CB 41.900 41.900 42.251 -0.351 RESID 21 (F): H 6.542 6.542 7.518 -0.976 RESID 22 (T): N 112.200 112.200 112.243 -0.043 RESID 22 (T): HA 4.900 4.900 4.880 0.020 RESID 22 (T): C 175.307 175.307 175.596 -0.289 RESID 22 (T): CA 60.400 60.400 60.716 -0.316 RESID 22 (T): CB 73.300 73.300 70.956 2.344 RESID 22 (T): H 9.640 9.640 8.106 1.534 RESID 23 (Q): N 122.406 122.406 118.338 4.068 RESID 23 (Q): HA 3.680 3.680 4.172 -0.492 RESID 23 (Q): C 176.527 176.527 177.223 -0.696 RESID 23 (Q): CA 59.000 59.000 58.299 0.701 RESID 23 (Q): CB 27.600 27.600 28.337 -0.737 RESID 23 (Q): H 9.766 9.766 8.764 1.002 RESID 24 (D): N 114.153 114.153 120.346 -6.193 RESID 24 (D): HA 4.100 4.100 4.455 -0.355 RESID 24 (D): C 176.528 176.528 177.475 -0.947 RESID 24 (D): CA 55.900 55.900 56.653 -0.753 RESID 24 (D): CB 40.760 40.760 40.470 0.290 RESID 24 (D): H 7.760 7.760 7.816 -0.056 RESID 25 (D): N 116.379 116.379 116.880 -0.501 RESID 25 (D): HA 4.540 4.540 4.713 -0.172 RESID 25 (D): C 175.059 175.059 176.104 -1.045 RESID 25 (D): CA 56.200 56.200 55.193 1.007 RESID 25 (D): CB 42.500 42.500 41.648 0.852 RESID 25 (D): H 7.655 7.655 8.398 -0.743 RESID 26 (L): N 118.095 118.095 122.718 -4.623 RESID 26 (L): HA 3.280 3.280 4.118 -0.838 RESID 26 (L): C 174.177 174.177 176.564 -2.387 RESID 26 (L): CA 53.900 53.900 55.339 -1.439 RESID 26 (L): CB 39.300 39.300 40.568 -1.268 RESID 26 (L): H 7.309 7.309 7.184 0.125 RESID 27 (D): N 127.757 127.757 126.402 1.355 RESID 27 (D): HA 4.800 4.800 4.532 0.268 RESID 27 (D): C 177.178 177.178 177.400 -0.222 RESID 27 (D): CA 54.500 54.500 55.236 -0.736 RESID 27 (D): CB 43.500 43.500 41.783 1.717 RESID 27 (D): H 8.612 8.612 8.194 0.418 RESID 28 (E): N 124.674 124.674 118.820 5.854 RESID 28 (E): HA 4.390 4.390 4.149 0.241 RESID 28 (E): C 175.019 175.019 176.748 -1.729 RESID 28 (E): CA 57.700 57.700 59.030 -1.330 RESID 28 (E): CB 29.600 29.600 30.041 -0.441 RESID 28 (E): H 8.632 8.632 8.812 -0.180 RESID 29 (N): N 115.882 115.882 118.440 -2.558 RESID 29 (N): HA 4.630 4.630 5.008 -0.378 RESID 29 (N): C 175.382 175.382 173.717 1.665 RESID 29 (N): CA 52.800 52.800 52.836 -0.036 RESID 29 (N): CB 40.000 40.000 39.689 0.311 RESID 29 (N): H 9.360 9.360 8.135 1.225 RESID 30 (D): N 127.013 127.013 122.211 4.802 RESID 30 (D): HA 5.550 5.550 4.818 0.732 RESID 30 (D): C 172.009 172.009 174.127 -2.118 RESID 30 (D): CA 54.200 54.200 53.370 0.830 RESID 30 (D): CB 44.800 44.800 45.286 -0.486 RESID 30 (D): H 8.710 8.710 8.523 0.187 RESID 31 (V): N 112.784 112.784 120.479 -7.695 RESID 31 (V): HA 5.400 5.400 4.148 1.252 RESID 31 (V): C 173.273 173.273 174.983 -1.710 RESID 31 (V): CA 60.000 60.000 62.053 -2.053 RESID 31 (V): CB 34.800 34.800 31.240 3.560 RESID 31 (V): H 7.364 7.364 8.381 -1.017 RESID 32 (Y): N 120.917 120.917 125.996 -5.079 RESID 32 (Y): HA 5.670 5.670 5.318 0.352 RESID 32 (Y): C 174.735 174.735 175.203 -0.468 RESID 32 (Y): CA 56.800 56.800 55.268 1.532 RESID 32 (Y): CB 43.100 43.100 41.234 1.866 RESID 32 (Y): H 9.698 9.698 7.797 1.901 RESID 33 (L): N 119.790 119.790 120.191 -0.401 RESID 33 (L): HA 5.710 5.710 4.254 1.456 RESID 33 (L): C 175.551 175.551 175.122 0.429 RESID 33 (L): CA 52.480 52.480 54.176 -1.696 RESID 33 (L): CB 44.285 44.285 43.502 0.783 RESID 33 (L): H 9.111 9.111 8.664 0.447 RESID 34 (L): N 125.829 125.829 127.293 -1.464 RESID 34 (L): HA 5.410 5.410 5.200 0.210 RESID 34 (L): C 174.819 174.819 174.749 0.070 RESID 34 (L): CA 53.320 53.320 53.284 0.036 RESID 34 (L): CB 44.580 44.580 44.958 -0.378 RESID 34 (L): H 9.847 9.847 7.973 1.874 RESID 35 (D): N 126.739 126.739 128.183 -1.444 RESID 35 (D): HA 5.140 5.140 4.968 0.172 RESID 35 (D): C 176.690 176.690 175.241 1.449 RESID 35 (D): CA 53.600 53.600 54.095 -0.495 RESID 35 (D): CB 42.200 42.200 40.901 1.299 RESID 35 (D): H 9.740 9.740 8.562 1.178 RESID 36 (T): N 118.603 118.603 114.650 3.953 RESID 36 (T): HA 4.290 4.290 4.220 0.070 RESID 36 (T): C 175.471 175.471 174.360 1.111 RESID 36 (T): CA 60.800 60.800 59.579 1.221 RESID 36 (T): CB 68.500 68.500 70.357 -1.857 RESID 36 (T): H 8.596 8.596 7.711 0.885 RESID 37 (W): N 122.021 122.021 122.219 -0.198 RESID 37 (W): HA 4.050 4.050 4.441 -0.391 RESID 37 (W): C 177.341 177.341 177.665 -0.324 RESID 37 (W): CA 61.800 61.800 58.971 2.829 RESID 37 (W): CB 29.000 29.000 29.420 -0.420 RESID 37 (W): H 9.090 9.090 8.306 0.784 RESID 38 (D): N 117.786 117.786 117.354 0.432 RESID 38 (D): HA 4.390 4.390 4.430 -0.040 RESID 38 (D): CA 56.000 56.000 56.462 -0.462 RESID 38 (D): CB 41.300 41.300 41.634 -0.334 RESID 38 (D): H 8.676 8.676 8.259 0.417 RESID 39 (Q): N 110.693 110.693 113.778 -3.085 RESID 39 (Q): HA 4.490 4.490 4.536 -0.046 RESID 39 (Q): C 173.398 173.398 174.493 -1.095 RESID 39 (Q): CA 54.800 54.800 55.373 -0.573 RESID 39 (Q): CB 32.200 32.200 31.560 0.640 RESID 39 (Q): H 7.325 7.325 7.730 -0.405 RESID 40 (I): N 120.287 120.287 122.843 -2.556 RESID 40 (I): HA 4.980 4.980 4.485 0.495 RESID 40 (I): C 175.143 175.143 175.581 -0.438 RESID 40 (I): CA 60.100 60.100 61.927 -1.827 RESID 40 (I): CB 39.700 39.700 38.611 1.089 RESID 40 (I): H 8.663 8.663 8.731 -0.068 RESID 41 (F): N 124.653 124.653 127.341 -2.688 RESID 41 (F): HA 5.490 5.490 4.952 0.538 RESID 41 (F): C 174.167 174.167 175.046 -0.879 RESID 41 (F): CA 57.400 57.400 57.194 0.206 RESID 41 (F): CB 42.200 42.200 40.041 2.159 RESID 41 (F): H 9.555 9.555 9.255 0.300 RESID 42 (F): N 128.681 128.681 125.247 3.434 RESID 42 (F): HA 5.580 5.580 4.922 0.658 RESID 42 (F): C 172.940 172.940 174.865 -1.925 RESID 42 (F): CA 54.700 54.700 57.267 -2.567 RESID 42 (F): CB 41.000 41.000 39.968 1.032 RESID 42 (F): H 9.647 9.647 8.485 1.162 RESID 43 (W): N 128.634 128.634 126.751 1.883 RESID 43 (W): HA 5.280 5.280 4.841 0.439 RESID 43 (W): C 175.877 175.877 174.773 1.104 RESID 43 (W): CA 58.000 58.000 56.399 1.601 RESID 43 (W): CB 32.200 32.200 29.726 2.474 RESID 43 (W): H 9.997 9.997 8.907 1.090 RESID 44 (I): N 126.166 126.166 126.207 -0.041 RESID 44 (I): HA 4.150 4.150 4.553 -0.403 RESID 44 (I): C 175.190 175.190 175.727 -0.537 RESID 44 (I): CA 60.500 60.500 58.844 1.656 RESID 44 (I): CB 39.300 39.300 38.383 0.917 RESID 44 (I): H 8.359 8.359 7.843 0.516 RESID 45 (G): N 119.260 119.260 113.729 5.531 RESID 45 (G): C 176.163 176.163 174.486 1.677 RESID 45 (G): CA 46.600 46.600 44.565 2.035 RESID 45 (G): H 7.603 7.603 8.238 -0.635 RESID 46 (K): N 124.868 124.868 119.351 5.517 RESID 46 (K): HA 4.070 4.070 4.418 -0.348 RESID 46 (K): C 177.700 177.700 177.405 0.295 RESID 46 (K): CA 59.200 59.200 57.460 1.740 RESID 46 (K): CB 32.400 32.400 33.248 -0.848 RESID 46 (K): H 9.104 9.104 8.471 0.633 RESID 47 (G): N 106.230 106.230 107.022 -0.792 RESID 47 (G): C 175.326 175.326 174.119 1.207 RESID 47 (G): CA 44.200 44.200 45.035 -0.835 RESID 47 (G): H 8.954 8.954 8.063 0.891 RESID 48 (A): N 125.925 125.925 123.146 2.779 RESID 48 (A): HA 4.620 4.620 4.217 0.403 RESID 48 (A): C 177.829 177.829 177.459 0.370 RESID 48 (A): CA 52.700 52.700 52.504 0.196 RESID 48 (A): CB 19.900 19.900 18.950 0.950 RESID 48 (A): H 7.484 7.484 7.908 -0.424 RESID 49 (N): N 119.683 119.683 122.693 -3.010 RESID 49 (N): HA 5.100 5.100 4.611 0.489 RESID 49 (N): C 175.874 175.874 176.955 -1.081 RESID 49 (N): CA 51.600 51.600 53.510 -1.910 RESID 49 (N): CB 41.000 41.000 39.343 1.657 RESID 49 (N): H 8.921 8.921 8.266 0.655 RESID 50 (E): N 118.057 118.057 120.846 -2.789 RESID 50 (E): HA 4.000 4.000 4.103 -0.103 RESID 50 (E): C 178.722 178.722 178.420 0.302 RESID 50 (E): CA 59.600 59.600 59.394 0.206 RESID 50 (E): CB 29.600 29.600 29.681 -0.081 RESID 50 (E): H 8.828 8.828 9.008 -0.180 RESID 51 (S): N 115.397 115.397 114.905 0.492 RESID 51 (S): HA 4.350 4.350 4.181 0.169 RESID 51 (S): C 177.932 177.932 176.055 1.877 RESID 51 (S): CA 61.800 61.800 61.864 -0.063 RESID 51 (S): CB 62.700 62.700 62.959 -0.259 RESID 51 (S): H 8.401 8.401 8.292 0.109 RESID 52 (E): N 122.271 122.271 121.792 0.479 RESID 52 (E): HA 4.100 4.100 4.108 -0.008 RESID 52 (E): C 177.665 177.665 178.448 -0.783 RESID 52 (E): CA 59.200 59.200 59.749 -0.549 RESID 52 (E): CB 28.400 28.400 29.004 -0.604 RESID 52 (E): H 8.566 8.566 8.376 0.190 RESID 53 (K): N 119.319 119.319 118.505 0.814 RESID 53 (K): HA 4.040 4.040 4.075 -0.035 RESID 53 (K): C 178.727 178.727 178.670 0.057 RESID 53 (K): CA 60.900 60.900 59.381 1.519 RESID 53 (K): CB 32.600 32.600 32.270 0.330 RESID 53 (K): H 7.704 7.704 7.586 0.118 RESID 54 (E): N 119.268 119.268 118.994 0.274 RESID 54 (E): HA 4.060 4.060 4.104 -0.044 RESID 54 (E): C 179.211 179.211 178.348 0.863 RESID 54 (E): CA 59.500 59.500 59.097 0.403 RESID 54 (E): CB 29.900 29.900 29.646 0.254 RESID 54 (E): H 8.173 8.173 7.324 0.849 RESID 55 (A): N 121.311 121.311 122.012 -0.701 RESID 55 (A): HA 3.950 3.950 3.829 0.121 RESID 55 (A): C 180.920 180.920 179.405 1.515 RESID 55 (A): CA 54.500 54.500 54.716 -0.216 RESID 55 (A): CB 15.800 15.800 17.147 -1.347 RESID 55 (A): H 7.954 7.954 8.377 -0.423 RESID 56 (A): N 123.395 123.395 119.373 4.022 RESID 56 (A): HA 4.020 4.020 4.237 -0.217 RESID 56 (A): C 178.383 178.383 179.123 -0.740 RESID 56 (A): CA 55.400 55.400 54.741 0.659 RESID 56 (A): CB 19.600 19.600 18.457 1.143 RESID 56 (A): H 8.393 8.393 8.195 0.198 RESID 57 (A): N 120.754 120.754 121.205 -0.451 RESID 57 (A): HA 3.920 3.920 4.588 -0.668 RESID 57 (A): C 180.433 180.433 179.920 0.513 RESID 57 (A): CA 55.700 55.700 54.990 0.710 RESID 57 (A): CB 17.700 17.700 18.292 -0.592 RESID 57 (A): H 7.690 7.690 7.502 0.188 RESID 58 (E): N 118.337 118.337 118.471 -0.134 RESID 58 (E): HA 4.100 4.100 4.039 0.061 RESID 58 (E): C 179.210 179.210 179.247 -0.037 RESID 58 (E): CA 59.200 59.200 59.512 -0.312 RESID 58 (E): CB 29.300 29.300 29.629 -0.329 RESID 58 (E): H 7.423 7.423 7.945 -0.522 RESID 59 (T): N 118.744 118.744 115.138 3.606 RESID 59 (T): HA 3.860 3.860 4.066 -0.206 RESID 59 (T): C 175.722 175.722 176.151 -0.429 RESID 59 (T): CA 67.420 67.420 66.146 1.274 RESID 59 (T): CB 68.590 68.590 68.604 -0.014 RESID 59 (T): H 8.354 8.354 8.312 0.042 RESID 60 (A): N 122.991 122.991 123.518 -0.527 RESID 60 (A): HA 3.730 3.730 3.820 -0.090 RESID 60 (A): C 178.155 178.155 179.353 -1.198 RESID 60 (A): CA 55.700 55.700 54.718 0.982 RESID 60 (A): CB 17.800 17.800 18.098 -0.298 RESID 60 (A): H 8.294 8.294 7.357 0.937 RESID 61 (Q): N 113.649 113.649 116.926 -3.277 RESID 61 (Q): HA 3.990 3.990 3.924 0.066 RESID 61 (Q): C 178.640 178.640 178.358 0.282 RESID 61 (Q): CA 58.920 58.920 59.557 -0.637 RESID 61 (Q): CB 28.460 28.460 28.469 -0.009 RESID 61 (Q): H 7.215 7.215 7.755 -0.540 RESID 62 (E): N 120.684 120.684 118.197 2.487 RESID 62 (E): HA 4.040 4.040 4.057 -0.017 RESID 62 (E): C 179.047 179.047 178.389 0.658 RESID 62 (E): CA 59.200 59.200 59.282 -0.082 RESID 62 (E): CB 29.300 29.300 29.252 0.048 RESID 62 (E): H 8.126 8.126 7.932 0.194 RESID 63 (Y): N 122.118 122.118 119.750 2.368 RESID 63 (Y): HA 4.230 4.230 4.290 -0.060 RESID 63 (Y): C 178.643 178.643 177.334 1.309 RESID 63 (Y): CA 60.100 60.100 60.786 -0.686 RESID 63 (Y): CB 37.800 37.800 39.031 -1.230 RESID 63 (Y): H 8.796 8.796 7.707 1.089 RESID 64 (L): N 119.163 119.163 119.612 -0.449 RESID 64 (L): HA 3.680 3.680 4.011 -0.331 RESID 64 (L): C 178.475 178.475 179.414 -0.939 RESID 64 (L): CA 58.000 58.000 58.085 -0.085 RESID 64 (L): CB 42.500 42.500 40.343 2.157 RESID 64 (L): H 7.799 7.799 7.847 -0.048 RESID 65 (R): N 116.868 116.868 117.925 -1.057 RESID 65 (R): HA 4.070 4.070 3.924 0.146 RESID 65 (R): C 177.464 177.464 177.898 -0.434 RESID 65 (R): CA 58.600 58.600 58.522 0.078 RESID 65 (R): CB 30.800 30.800 29.826 0.973 RESID 65 (R): H 7.842 7.842 7.640 0.202 RESID 66 (S): N 112.527 112.527 113.218 -0.691 RESID 66 (S): HA 4.360 4.360 4.167 0.193 RESID 66 (S): C 174.087 174.087 174.915 -0.828 RESID 66 (S): CA 59.440 59.440 60.398 -0.958 RESID 66 (S): CB 64.120 64.120 63.766 0.354 RESID 66 (S): H 7.907 7.907 7.758 0.149 RESID 67 (H): N 123.090 123.090 121.964 1.126 RESID 67 (H): HA 4.660 4.660 4.917 -0.257 RESID 67 (H): CA 55.400 55.400 53.866 1.534 RESID 67 (H): CB 29.600 29.600 31.488 -1.887 RESID 67 (H): H 7.515 7.515 8.190 -0.675 RESID 68 (P): C 176.365 176.365 176.738 -0.373 RESID 68 (P): CB 38.360 38.360 32.813 5.547 RESID 69 (G): N 124.202 124.202 106.179 18.023 RESID 69 (G): C 174.331 174.331 174.436 -0.105 RESID 69 (G): CA 45.700 45.700 44.526 1.173 RESID 69 (G): H 8.166 8.166 8.029 0.137 RESID 70 (S): N 115.467 115.467 114.409 1.058 RESID 70 (S): HA 4.450 4.450 4.654 -0.204 RESID 70 (S): C 174.329 174.329 175.209 -0.880 RESID 70 (S): CA 58.640 58.640 58.837 -0.197 RESID 70 (S): CB 63.040 63.040 63.810 -0.770 RESID 70 (S): H 8.280 8.280 8.535 -0.255 RESID 71 (R): N 120.585 120.585 120.112 0.473 RESID 71 (R): HA 4.230 4.230 4.437 -0.207 RESID 71 (R): C 175.793 175.793 175.514 0.279 RESID 71 (R): CA 55.100 55.100 56.514 -1.414 RESID 71 (R): CB 31.400 31.400 30.216 1.184 RESID 71 (R): H 8.341 8.341 8.044 0.297 RESID 72 (D): N 120.258 120.258 118.458 1.800 RESID 72 (D): HA 4.440 4.440 4.732 -0.292 RESID 72 (D): C 178.038 178.038 176.225 1.813 RESID 72 (D): CA 54.530 54.530 55.411 -0.881 RESID 72 (D): CB 40.770 40.770 41.676 -0.906 RESID 72 (D): H 8.471 8.471 8.301 0.170 RESID 73 (L): N 127.518 127.518 119.690 7.828 RESID 73 (L): HA 4.090 4.090 4.209 -0.119 RESID 73 (L): C 177.417 177.417 178.378 -0.961 RESID 73 (L): CA 57.000 57.000 57.287 -0.287 RESID 73 (L): CB 41.000 41.000 42.454 -1.454 RESID 73 (L): H 8.826 8.826 7.442 1.384 RESID 74 (D): N 117.787 117.787 119.577 -1.790 RESID 74 (D): HA 4.740 4.740 4.458 0.282 RESID 74 (D): C 175.765 175.765 176.379 -0.614 RESID 74 (D): CA 53.900 53.900 56.164 -2.264 RESID 74 (D): CB 40.470 40.470 40.899 -0.429 RESID 74 (D): H 8.480 8.480 8.423 0.057 RESID 75 (T): N 119.682 119.682 115.312 4.370 RESID 75 (T): HA 4.210 4.210 4.665 -0.455 RESID 75 (T): CA 62.440 62.440 58.980 3.460 RESID 75 (T): CB 70.940 70.940 69.885 1.055 RESID 75 (T): H 7.303 7.303 7.619 -0.316 RESID 76 (P): HA 4.240 4.240 4.370 -0.130 RESID 76 (P): C 174.823 174.823 176.276 -1.453 RESID 76 (P): CA 63.600 63.600 62.289 1.311 RESID 76 (P): CB 33.100 33.100 32.468 0.632 RESID 77 (I): N 121.906 121.906 118.989 2.917 RESID 77 (I): HA 4.990 4.990 3.908 1.082 RESID 77 (I): C 176.571 176.571 176.799 -0.228 RESID 77 (I): CA 59.500 59.500 61.499 -1.999 RESID 77 (I): CB 38.100 38.100 38.552 -0.452 RESID 77 (I): H 8.052 8.052 8.025 0.027 RESID 78 (I): N 130.054 130.054 128.293 1.761 RESID 78 (I): HA 4.300 4.300 4.038 0.262 RESID 78 (I): C 175.471 175.471 175.637 -0.166 RESID 78 (I): CA 59.800 59.800 60.516 -0.716 RESID 78 (I): CB 39.300 39.300 35.893 3.407 RESID 78 (I): H 8.977 8.977 8.142 0.835 RESID 79 (V): N 130.072 130.072 127.642 2.430 RESID 79 (V): HA 4.690 4.690 3.916 0.774 RESID 79 (V): C 176.024 176.024 175.999 0.025 RESID 79 (V): CA 63.900 63.900 63.564 0.336 RESID 79 (V): CB 31.700 31.700 31.927 -0.227 RESID 79 (V): H 8.872 8.872 7.910 0.962 RESID 80 (V): N 129.055 129.055 126.572 2.483 RESID 80 (V): HA 4.420 4.420 4.301 0.119 RESID 80 (V): C 173.028 173.028 174.579 -1.551 RESID 80 (V): CA 60.000 60.000 60.718 -0.718 RESID 80 (V): CB 35.400 35.400 34.096 1.304 RESID 80 (V): H 9.608 9.608 8.282 1.326 RESID 81 (K): N 123.854 123.854 123.374 0.480 RESID 81 (K): HA 4.170 4.170 4.596 -0.426 RESID 81 (K): C 175.225 175.225 175.979 -0.754 RESID 81 (K): CA 55.100 55.100 54.949 0.151 RESID 81 (K): CB 34.200 34.200 34.651 -0.451 RESID 81 (K): H 8.441 8.441 8.333 0.108 RESID 82 (Q): N 121.237 121.237 120.978 0.259 RESID 82 (Q): HA 3.960 3.960 4.114 -0.154 RESID 82 (Q): C 177.016 177.016 176.205 0.811 RESID 82 (Q): CA 56.500 56.500 56.615 -0.115 RESID 82 (Q): CB 28.100 28.100 28.147 -0.047 RESID 82 (Q): H 6.493 6.493 8.807 -2.314 RESID 83 (G): N 118.629 118.629 112.742 5.887 RESID 83 (G): C 174.491 174.491 173.360 1.131 RESID 83 (G): CA 45.400 45.400 44.261 1.139 RESID 83 (G): H 10.072 10.072 8.138 1.934 RESID 84 (F): N 120.834 120.834 119.873 0.961 RESID 84 (F): HA 4.910 4.910 4.619 0.291 RESID 84 (F): C 177.056 177.056 174.249 2.807 RESID 84 (F): CA 56.500 56.500 57.291 -0.791 RESID 84 (F): CB 38.700 38.700 40.985 -2.285 RESID 84 (F): H 8.431 8.431 7.260 1.171 RESID 85 (E): N 125.174 125.174 125.991 -0.817 RESID 85 (E): HA 4.110 4.110 4.755 -0.645 RESID 85 (E): CA 56.880 56.880 52.589 4.291 RESID 85 (E): CB 28.170 28.170 31.574 -3.404 RESID 85 (E): H 10.207 10.207 8.550 1.657 RESID 87 (P): HA 4.750 4.750 4.474 0.276 RESID 87 (P): C 178.401 178.401 178.037 0.364 RESID 87 (P): CA 64.500 64.500 64.933 -0.433 RESID 87 (P): CB 31.400 31.400 31.945 -0.545 RESID 88 (T): N 107.088 107.088 112.355 -5.267 RESID 88 (T): HA 4.080 4.080 4.032 0.048 RESID 88 (T): C 174.325 174.325 175.695 -1.370 RESID 88 (T): CA 63.200 63.200 65.028 -1.828 RESID 88 (T): CB 68.300 68.300 68.130 0.170 RESID 88 (T): H 7.316 7.316 8.153 -0.837 RESID 89 (F): N 119.031 119.031 122.105 -3.074 RESID 89 (F): HA 3.920 3.920 3.917 0.003 RESID 89 (F): C 175.661 175.661 177.258 -1.597 RESID 89 (F): CA 60.000 60.000 60.795 -0.795 RESID 89 (F): CB 41.060 41.060 38.756 2.304 RESID 89 (F): H 7.437 7.437 7.839 -0.402 RESID 90 (T): N 107.216 107.216 116.403 -9.187 RESID 90 (T): HA 3.210 3.210 3.215 -0.005 RESID 90 (T): C 177.340 177.340 176.632 0.708 RESID 90 (T): CA 65.000 65.000 67.287 -2.287 RESID 90 (T): CB 68.200 68.200 67.781 0.418 RESID 90 (T): H 7.675 7.675 7.909 -0.234 RESID 91 (G): N 106.674 106.674 109.039 -2.365 RESID 91 (G): C 174.591 174.591 174.679 -0.088 RESID 91 (G): CA 46.300 46.300 45.708 0.592 RESID 91 (G): H 7.865 7.865 7.386 0.478 RESID 92 (W): N 117.951 117.951 118.853 -0.902 RESID 92 (W): HA 4.490 4.490 4.280 0.210 RESID 92 (W): C 174.042 174.042 176.441 -2.399 RESID 92 (W): CA 57.470 57.470 56.985 0.485 RESID 92 (W): CB 29.630 29.630 29.343 0.287 RESID 92 (W): H 7.018 7.018 7.169 -0.151 RESID 93 (F): N 118.863 118.863 115.849 3.014 RESID 93 (F): HA 4.610 4.610 4.213 0.397 RESID 93 (F): C 175.872 175.872 177.005 -1.133 RESID 93 (F): CA 56.900 56.900 57.042 -0.142 RESID 93 (F): CB 40.800 40.800 39.898 0.902 RESID 93 (F): H 7.956 7.956 7.603 0.353 RESID 94 (M): N 121.781 121.781 119.082 2.699 RESID 94 (M): HA 4.200 4.200 4.175 0.025 RESID 94 (M): C 175.794 175.794 175.968 -0.174 RESID 94 (M): CA 57.900 57.900 56.740 1.160 RESID 94 (M): CB 32.300 32.300 32.497 -0.197 RESID 94 (M): H 8.825 8.825 8.574 0.251 RESID 95 (A): N 120.648 120.648 122.405 -1.757 RESID 95 (A): HA 4.440 4.440 4.401 0.039 RESID 95 (A): C 175.600 175.600 176.546 -0.946 RESID 95 (A): CA 51.800 51.800 50.970 0.830 RESID 95 (A): CB 20.800 20.800 18.852 1.948 RESID 95 (A): H 8.037 8.037 7.558 0.479 RESID 96 (W): N 121.009 121.009 123.599 -2.590 RESID 96 (W): HA 4.210 4.210 4.362 -0.152 RESID 96 (W): C 174.409 174.409 175.868 -1.459 RESID 96 (W): CA 57.800 57.800 57.450 0.350 RESID 96 (W): CB 30.500 30.500 29.956 0.544 RESID 96 (W): H 8.481 8.481 8.365 0.116 RESID 97 (D): N 128.963 128.963 121.745 7.218 RESID 97 (D): HA 5.090 5.090 5.058 0.032 RESID 97 (D): CA 49.560 49.560 51.242 -1.682 RESID 97 (D): CB 42.530 42.530 43.301 -0.771 RESID 97 (D): H 8.850 8.850 8.964 -0.114 RESID 98 (P): HA 4.510 4.510 4.352 0.158 RESID 98 (P): C 177.169 177.169 177.407 -0.238 RESID 98 (P): CA 64.200 64.200 63.997 0.203 RESID 98 (P): CB 32.570 32.570 32.071 0.499 RESID 99 (L): N 118.381 118.381 119.825 -1.444 RESID 99 (L): HA 4.530 4.530 4.473 0.057 RESID 99 (L): C 177.338 177.338 178.021 -0.683 RESID 99 (L): CA 54.550 54.550 54.680 -0.130 RESID 99 (L): CB 40.750 40.750 40.639 0.111 RESID 99 (L): H 8.372 8.372 7.915 0.457 RESID 100 (C): N 119.396 119.396 119.171 0.225 RESID 100 (C): HA 3.610 3.610 4.312 -0.702 RESID 100 (C): C 174.820 174.820 176.063 -1.243 RESID 100 (C): CA 61.500 61.500 62.436 -0.936 RESID 100 (C): CB 27.300 27.300 26.642 0.658 RESID 100 (C): H 7.052 7.052 7.783 -0.731 RESID 101 (W): N 115.737 115.737 121.241 -5.504 RESID 101 (W): HA 4.780 4.780 4.642 0.138 RESID 101 (W): C 176.485 176.485 176.085 0.400 RESID 101 (W): CA 58.900 58.900 57.001 1.899 RESID 101 (W): CB 28.100 28.100 27.961 0.139 RESID 101 (W): H 7.625 7.625 7.786 -0.161 RESID 102 (S): N 115.896 115.896 115.604 0.292 RESID 102 (S): HA 4.520 4.520 4.280 0.240 RESID 102 (S): C 174.333 174.333 175.758 -1.425 RESID 102 (S): CA 59.200 59.200 60.793 -1.593 RESID 102 (S): CB 64.100 64.100 63.064 1.036 RESID 102 (S): H 7.916 7.916 7.748 0.168 RESID 103 (D): N 122.262 122.262 120.161 2.101 RESID 103 (D): HA 4.660 4.660 4.800 -0.140 RESID 103 (D): C 176.129 176.129 178.164 -2.035 RESID 103 (D): CA 54.700 54.700 55.382 -0.682 RESID 103 (D): CB 41.000 41.000 41.201 -0.201 RESID 103 (D): H 8.450 8.450 7.973 0.477 RESID 104 (R): N 120.795 120.795 119.994 0.801 RESID 104 (R): HA 4.330 4.330 3.875 0.455 RESID 104 (R): C 176.283 176.283 177.753 -1.470 RESID 104 (R): CA 56.200 56.200 58.068 -1.868 RESID 104 (R): CB 30.750 30.750 29.498 1.252 RESID 104 (R): H 8.117 8.117 7.562 0.555 RESID 105 (K): N 122.131 122.131 117.033 5.098 RESID 105 (K): HA 4.345 4.345 4.322 0.023 RESID 105 (K): C 176.284 176.284 176.575 -0.291 RESID 105 (K): CA 56.300 56.300 56.554 -0.254 RESID 105 (K): CB 33.100 33.100 32.895 0.205 RESID 105 (K): H 8.294 8.294 7.979 0.315 RESID 106 (S): N 116.993 116.993 114.000 2.993 RESID 106 (S): HA 4.470 4.470 4.595 -0.125 RESID 106 (S): CA 58.300 58.300 57.553 0.747 RESID 106 (S): CB 64.200 64.200 64.790 -0.590 RESID 106 (S): H 8.235 8.235 7.526 0.709 N HA C CA CB H RESID 3 (L): 6.310 0.107 -1.127 -0.006 -0.086 0.321 RESID 4 (F): 7.082 0.331 0.274 -0.993 0.313 0.903 RESID 5 (E): 0.330 -0.994 -0.711 -0.326 2.787 0.924 RESID 6 (C): 2.529 -0.062 -1.585 0.719 0.207 0.542 RESID 7 (S): -5.056 0.515 2.622 -1.173 0.131 -0.350 RESID 8 (N): 4.272 0.519 2.586 -1.163 -1.132 1.603 RESID 9 (K): -0.023 0.055 0.667 0.664 -0.924 0.562 RESID 10 (T): 1.745 -0.000 -0.469 0.717 0.097 0.632 RESID 11 (G): 0.481 ----- -0.795 -0.413 ----- 0.151 RESID 12 (R): -2.139 -0.053 -0.670 -0.843 -0.118 -0.304 RESID 13 (F): -1.195 -0.095 -0.306 1.980 -0.951 0.289 RESID 14 (L): 2.612 0.063 -0.372 1.324 1.611 0.758 RESID 15 (A): -0.268 1.123 0.591 -1.541 0.579 0.036 RESID 16 (T): 0.672 0.105 0.921 0.491 0.137 1.075 RESID 17 (E): 5.814 -0.083 0.939 2.128 -2.539 0.762 RESID 18 (I): 3.500 0.309 1.481 1.008 -1.970 0.524 RESID 19 (V): 1.425 0.698 -0.359 -0.789 0.266 0.499 RESID 20 (D): -0.493 0.177 0.648 -0.354 -0.959 0.673 RESID 21 (F): -10.025 0.168 -0.211 1.001 -0.351 -0.976 RESID 22 (T): -0.043 0.020 -0.289 -0.316 2.344 1.534 RESID 23 (Q): 4.068 -0.492 -0.696 0.701 -0.737 1.002 RESID 24 (D): -6.193 -0.355 -0.947 -0.753 0.290 -0.056 RESID 25 (D): -0.501 -0.172 -1.045 1.007 0.852 -0.743 RESID 26 (L): -4.623 -0.838 -2.387 -1.439 -1.268 0.125 RESID 27 (D): 1.355 0.268 -0.222 -0.736 1.717 0.418 RESID 28 (E): 5.854 0.241 -1.729 -1.330 -0.441 -0.180 RESID 29 (N): -2.558 -0.378 1.665 -0.036 0.311 1.225 RESID 30 (D): 4.802 0.732 -2.118 0.830 -0.486 0.187 RESID 31 (V): -7.695 1.252 -1.710 -2.053 3.560 -1.017 RESID 32 (Y): -5.079 0.352 -0.468 1.532 1.866 1.901 RESID 33 (L): -0.401 1.456 0.429 -1.696 0.783 0.447 RESID 34 (L): -1.464 0.210 0.070 0.036 -0.378 1.874 RESID 35 (D): -1.444 0.172 1.449 -0.495 1.299 1.178 RESID 36 (T): 3.953 0.070 1.111 1.221 -1.857 0.885 RESID 37 (W): -0.198 -0.391 -0.324 2.829 -0.420 0.784 RESID 38 (D): 0.432 -0.040 ----- -0.462 -0.334 0.417 RESID 39 (Q): -3.085 -0.046 -1.095 -0.573 0.640 -0.405 RESID 40 (I): -2.556 0.495 -0.438 -1.827 1.089 -0.068 RESID 41 (F): -2.688 0.538 -0.879 0.206 2.159 0.300 RESID 42 (F): 3.434 0.658 -1.925 -2.567 1.032 1.162 RESID 43 (W): 1.883 0.439 1.104 1.601 2.474 1.090 RESID 44 (I): -0.041 -0.403 -0.537 1.656 0.917 0.516 RESID 45 (G): 5.531 ----- 1.677 2.035 ----- -0.635 RESID 46 (K): 5.517 -0.348 0.295 1.740 -0.848 0.633 RESID 47 (G): -0.792 ----- 1.207 -0.835 ----- 0.891 RESID 48 (A): 2.779 0.403 0.370 0.196 0.950 -0.424 RESID 49 (N): -3.010 0.489 -1.081 -1.910 1.657 0.655 RESID 50 (E): -2.789 -0.103 0.302 0.206 -0.081 -0.180 RESID 51 (S): 0.492 0.169 1.877 -0.063 -0.259 0.109 RESID 52 (E): 0.479 -0.008 -0.783 -0.549 -0.604 0.190 RESID 53 (K): 0.814 -0.035 0.057 1.519 0.330 0.118 RESID 54 (E): 0.274 -0.044 0.863 0.403 0.254 0.849 RESID 55 (A): -0.701 0.121 1.515 -0.216 -1.347 -0.423 RESID 56 (A): 4.022 -0.217 -0.740 0.659 1.143 0.198 RESID 57 (A): -0.451 -0.668 0.513 0.710 -0.592 0.188 RESID 58 (E): -0.134 0.061 -0.037 -0.312 -0.329 -0.522 RESID 59 (T): 3.606 -0.206 -0.429 1.274 -0.014 0.042 RESID 60 (A): -0.527 -0.090 -1.198 0.982 -0.298 0.937 RESID 61 (Q): -3.277 0.066 0.282 -0.637 -0.009 -0.540 RESID 62 (E): 2.487 -0.017 0.658 -0.082 0.048 0.194 RESID 63 (Y): 2.368 -0.060 1.309 -0.686 -1.230 1.089 RESID 64 (L): -0.449 -0.331 -0.939 -0.085 2.157 -0.048 RESID 65 (R): -1.057 0.146 -0.434 0.078 0.973 0.202 RESID 66 (S): -0.691 0.193 -0.828 -0.958 0.354 0.149 RESID 67 (H): 1.126 -0.257 ----- 1.534 -1.887 -0.675 RESID 68 (P): ----- ----- -0.373 ----- 5.547 ----- RESID 69 (G): 18.023 ----- -0.105 1.173 ----- 0.137 RESID 70 (S): 1.058 -0.204 -0.880 -0.197 -0.770 -0.255 RESID 71 (R): 0.473 -0.207 0.279 -1.414 1.184 0.297 RESID 72 (D): 1.800 -0.292 1.813 -0.881 -0.906 0.170 RESID 73 (L): 7.828 -0.119 -0.961 -0.287 -1.454 1.384 RESID 74 (D): -1.790 0.282 -0.614 -2.264 -0.429 0.057 RESID 75 (T): 4.370 -0.455 ----- 3.460 1.055 -0.316 RESID 76 (P): ----- -0.130 -1.453 1.311 0.632 ----- RESID 77 (I): 2.917 1.082 -0.228 -1.999 -0.452 0.027 RESID 78 (I): 1.761 0.262 -0.166 -0.716 3.407 0.835 RESID 79 (V): 2.430 0.774 0.025 0.336 -0.227 0.962 RESID 80 (V): 2.483 0.119 -1.551 -0.718 1.304 1.326 RESID 81 (K): 0.480 -0.426 -0.754 0.151 -0.451 0.108 RESID 82 (Q): 0.259 -0.154 0.811 -0.115 -0.047 -2.314 RESID 83 (G): 5.887 ----- 1.131 1.139 ----- 1.934 RESID 84 (F): 0.961 0.291 2.807 -0.791 -2.285 1.171 RESID 85 (E): -0.817 -0.645 ----- 4.291 -3.404 1.657 RESID 87 (P): ----- 0.276 0.364 -0.433 -0.545 ----- RESID 88 (T): -5.267 0.048 -1.370 -1.828 0.170 -0.837 RESID 89 (F): -3.074 0.003 -1.597 -0.795 2.304 -0.402 RESID 90 (T): -9.187 -0.005 0.708 -2.287 0.418 -0.234 RESID 91 (G): -2.365 ----- -0.088 0.592 ----- 0.478 RESID 92 (W): -0.902 0.210 -2.399 0.485 0.287 -0.151 RESID 93 (F): 3.014 0.397 -1.133 -0.142 0.902 0.353 RESID 94 (M): 2.699 0.025 -0.174 1.160 -0.197 0.251 RESID 95 (A): -1.757 0.039 -0.946 0.830 1.948 0.479 RESID 96 (W): -2.590 -0.152 -1.459 0.350 0.544 0.116 RESID 97 (D): 7.218 0.032 ----- -1.682 -0.771 -0.114 RESID 98 (P): ----- 0.158 -0.238 0.203 0.499 ----- RESID 99 (L): -1.444 0.057 -0.683 -0.130 0.111 0.457 RESID 100 (C): 0.225 -0.702 -1.243 -0.936 0.658 -0.731 RESID 101 (W): -5.504 0.138 0.400 1.899 0.139 -0.161 RESID 102 (S): 0.292 0.240 -1.425 -1.593 1.036 0.168 RESID 103 (D): 2.101 -0.140 -2.035 -0.682 -0.201 0.477 RESID 104 (R): 0.801 0.455 -1.470 -1.868 1.252 0.555 RESID 105 (K): 5.098 0.023 -0.291 -0.254 0.205 0.315 RESID 106 (S): 2.993 -0.125 ----- 0.747 -0.590 0.709 DATA CS_STAT_INFO N RMS: 3.869 ppm Count: 100 Average Difference: -0.577 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 109 Average Difference: -0.084 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 98 Average Difference: 0.203 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 103 Average Difference: -0.016 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 98 Average Difference: -0.214 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 100 Average Difference: -0.328 +/- 0.697 ppm