For BMRB entry 18507: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.693 6.916 RESID 2 (A): HA 4.336 4.336 5.269 -0.933 RESID 2 (A): C 177.730 177.730 176.728 1.002 RESID 2 (A): CA 52.590 52.590 52.120 0.470 RESID 2 (A): CB 19.509 19.509 20.941 -1.432 RESID 2 (A): H 8.252 8.252 10.401 -2.149 RESID 3 (M): N 119.597 119.597 119.664 -0.067 RESID 3 (M): HA 4.457 4.457 5.390 -0.933 RESID 3 (M): C 176.640 176.640 176.559 0.081 RESID 3 (M): CA 55.433 55.433 55.754 -0.321 RESID 3 (M): CB 32.141 32.141 34.184 -2.043 RESID 3 (M): H 8.526 8.526 10.736 -2.211 RESID 4 (G): N 110.104 110.104 111.473 -1.369 RESID 4 (G): C 173.846 173.846 173.120 0.726 RESID 4 (G): CA 45.289 45.289 44.852 0.437 RESID 4 (G): H 8.388 8.388 8.752 -0.364 RESID 5 (I): N 120.177 120.177 116.904 3.273 RESID 5 (I): HA 4.142 4.142 4.631 -0.489 RESID 5 (I): C 176.245 176.245 175.644 0.601 RESID 5 (I): CA 60.706 60.706 59.763 0.943 RESID 5 (I): CB 38.686 38.686 40.426 -1.740 RESID 5 (I): H 7.995 7.995 7.906 0.089 RESID 6 (R): N 125.295 125.295 121.415 3.880 RESID 6 (R): HA 4.347 4.347 4.436 -0.089 RESID 6 (R): C 174.908 174.908 176.268 -1.360 RESID 6 (R): CA 55.812 55.812 56.334 -0.522 RESID 6 (R): CB 30.829 30.829 31.006 -0.177 RESID 6 (R): H 8.451 8.451 8.812 -0.361 RESID 7 (N): N 125.979 125.979 117.439 8.540 RESID 7 (N): HA 4.483 4.483 4.845 -0.362 RESID 7 (N): C 175.993 175.993 173.948 2.045 RESID 7 (N): CA 54.699 54.699 52.593 2.106 RESID 7 (N): CB 40.744 40.744 39.768 0.976 RESID 7 (N): H 8.072 8.072 7.903 0.169 RESID 8 (S): N 120.939 120.939 114.312 6.627 RESID 8 (S): C 174.402 174.402 173.512 0.890 RESID 8 (S): CA 58.678 58.678 57.541 1.137 RESID 8 (S): CB 63.735 63.735 65.603 -1.868 RESID 8 (S): H 8.363 8.363 8.621 -0.258 RESID 9 (D): N 122.169 122.169 120.251 1.918 RESID 9 (D): HA 4.612 4.612 4.713 -0.101 RESID 9 (D): C 176.302 176.302 176.864 -0.562 RESID 9 (D): CA 54.667 54.667 54.432 0.235 RESID 9 (D): CB 41.092 41.092 41.001 0.091 RESID 9 (D): H 8.334 8.334 8.475 -0.141 RESID 10 (S): N 115.330 115.330 116.275 -0.945 RESID 10 (S): HA 4.408 4.408 4.568 -0.160 RESID 10 (S): C 174.338 174.338 173.381 0.957 RESID 10 (S): CA 58.421 58.421 58.751 -0.330 RESID 10 (S): CB 63.749 63.749 64.213 -0.464 RESID 10 (S): H 8.130 8.130 8.041 0.089 RESID 11 (V): N 121.719 121.719 119.451 2.268 RESID 11 (V): HA 4.088 4.088 4.372 -0.284 RESID 11 (V): C 175.837 175.837 174.205 1.632 RESID 11 (V): CA 61.972 61.972 61.282 0.690 RESID 11 (V): CB 32.508 32.508 33.281 -0.773 RESID 11 (V): H 8.040 8.040 8.224 -0.184 RESID 12 (K): N 126.544 126.544 123.581 2.963 RESID 12 (K): H 8.349 8.349 8.505 -0.156 RESID 13 (P): HA 4.459 4.459 4.451 0.008 RESID 13 (P): C 177.038 177.038 177.025 0.013 RESID 13 (P): CA 62.868 62.868 63.059 -0.190 RESID 13 (P): CB 32.182 32.182 31.983 0.199 RESID 14 (T): N 114.515 114.515 113.595 0.920 RESID 14 (T): HA 4.255 4.255 4.123 0.132 RESID 14 (T): C 174.477 174.477 175.410 -0.933 RESID 14 (T): CA 61.813 61.813 62.200 -0.387 RESID 14 (T): CB 69.675 69.675 69.680 -0.005 RESID 14 (T): H 8.234 8.234 7.953 0.281 RESID 15 (Q): N 122.586 122.586 119.638 2.948 RESID 15 (Q): HA 4.346 4.346 4.251 0.095 RESID 15 (Q): C 175.452 175.452 176.254 -0.802 RESID 15 (Q): CA 55.562 55.562 56.621 -1.059 RESID 15 (Q): CB 29.535 29.535 29.182 0.353 RESID 15 (Q): H 8.380 8.380 8.453 -0.073 RESID 16 (Q): N 122.137 122.137 118.124 4.013 RESID 16 (Q): HA 4.260 4.260 4.154 0.106 RESID 16 (Q): C 175.050 175.050 174.776 0.274 RESID 16 (Q): CA 55.542 55.542 56.407 -0.865 RESID 16 (Q): CB 29.726 29.726 29.275 0.451 RESID 16 (Q): H 8.457 8.457 8.422 0.035 RESID 17 (A): N 125.292 125.292 124.003 1.289 RESID 17 (A): HA 4.311 4.311 4.415 -0.104 RESID 17 (A): C 176.628 176.628 176.282 0.346 RESID 17 (A): CA 51.712 51.712 51.694 0.018 RESID 17 (A): CB 19.967 19.967 20.950 -0.983 RESID 17 (A): H 8.323 8.323 8.313 0.010 RESID 18 (R): N 122.106 122.106 121.330 0.776 RESID 18 (R): HA 4.621 4.621 4.701 -0.080 RESID 18 (R): CA 53.226 53.226 53.477 -0.251 RESID 18 (R): CB 30.775 30.775 30.626 0.149 RESID 18 (R): H 8.591 8.591 8.706 -0.115 RESID 19 (P): HA 4.584 4.584 4.426 0.158 RESID 19 (P): C 176.098 176.098 176.243 -0.145 RESID 19 (P): CA 62.961 62.961 62.499 0.462 RESID 19 (P): CB 32.145 32.145 32.358 -0.213 RESID 20 (T): N 121.694 121.694 113.715 7.979 RESID 20 (T): HA 4.228 4.228 4.311 -0.083 RESID 20 (T): C 172.413 172.413 174.298 -1.885 RESID 20 (T): CA 62.891 62.891 59.897 2.994 RESID 20 (T): CB 71.036 71.036 69.800 1.236 RESID 20 (T): H 9.046 9.046 8.136 0.910 RESID 21 (V): N 127.141 127.141 124.920 2.221 RESID 21 (V): HA 4.547 4.547 4.206 0.341 RESID 21 (V): C 175.345 175.345 174.436 0.909 RESID 21 (V): CA 61.780 61.780 62.023 -0.243 RESID 21 (V): CB 32.259 32.259 31.223 1.036 RESID 21 (V): H 8.572 8.572 8.336 0.236 RESID 22 (I): N 130.341 130.341 126.802 3.539 RESID 22 (I): HA 4.293 4.293 4.501 -0.208 RESID 22 (I): C 173.794 173.794 174.492 -0.698 RESID 22 (I): CA 59.451 59.451 60.652 -1.201 RESID 22 (I): CB 39.664 39.664 42.163 -2.499 RESID 22 (I): H 8.913 8.913 8.173 0.740 RESID 23 (R): N 125.596 125.596 125.363 0.233 RESID 23 (R): HA 5.509 5.509 5.098 0.411 RESID 23 (R): C 174.125 174.125 174.530 -0.405 RESID 23 (R): CA 54.005 54.005 55.086 -1.081 RESID 23 (R): CB 34.584 34.584 31.858 2.726 RESID 23 (R): H 8.595 8.595 8.686 -0.091 RESID 24 (W): N 123.124 123.124 127.645 -4.521 RESID 24 (W): HA 4.787 4.787 4.864 -0.077 RESID 24 (W): C 177.208 177.208 173.780 3.428 RESID 24 (W): CA 55.974 55.974 56.245 -0.271 RESID 24 (W): CB 32.407 32.407 31.796 0.611 RESID 24 (W): H 9.098 9.098 9.076 0.022 RESID 25 (S): N 123.623 123.623 121.935 1.688 RESID 25 (S): HA 4.827 4.827 4.811 0.016 RESID 25 (S): CA 58.442 58.442 57.264 1.179 RESID 25 (S): CB 63.993 63.993 65.064 -1.071 RESID 25 (S): H 8.837 8.837 8.020 0.817 RESID 26 (E): HA 4.141 4.141 4.446 -0.305 RESID 26 (E): C 175.915 175.915 176.267 -0.352 RESID 26 (E): CA 55.264 55.264 56.491 -1.227 RESID 26 (E): CB 29.284 29.284 30.507 -1.223 RESID 27 (G): N 109.186 109.186 107.676 1.510 RESID 27 (G): C 173.380 173.380 174.715 -1.335 RESID 27 (G): CA 44.632 44.632 45.192 -0.560 RESID 27 (G): H 8.434 8.434 8.679 -0.245 RESID 28 (G): N 106.478 106.478 108.147 -1.669 RESID 28 (G): C 172.572 172.572 174.370 -1.798 RESID 28 (G): CA 43.697 43.697 44.061 -0.364 RESID 28 (G): H 7.948 7.948 7.918 0.030 RESID 29 (K): N 120.742 120.742 118.904 1.838 RESID 29 (K): HA 4.615 4.615 4.487 0.128 RESID 29 (K): C 177.173 177.173 176.188 0.985 RESID 29 (K): CA 57.951 57.951 56.923 1.028 RESID 29 (K): CB 33.835 33.835 33.356 0.479 RESID 29 (K): H 10.077 10.077 8.449 1.628 RESID 30 (E): N 121.578 121.578 118.849 2.729 RESID 30 (E): HA 4.197 4.197 4.386 -0.189 RESID 30 (E): C 173.541 173.541 173.877 -0.336 RESID 30 (E): CA 55.980 55.980 55.423 0.557 RESID 30 (E): CB 32.473 32.473 31.854 0.619 RESID 30 (E): H 8.810 8.810 7.850 0.960 RESID 31 (V): N 124.182 124.182 122.490 1.692 RESID 31 (V): HA 4.540 4.540 4.559 -0.019 RESID 31 (V): C 173.552 173.552 174.176 -0.624 RESID 31 (V): CA 61.235 61.235 60.474 0.761 RESID 31 (V): CB 35.261 35.261 32.845 2.416 RESID 31 (V): H 7.704 7.704 8.304 -0.600 RESID 32 (F): N 123.930 123.930 125.040 -1.110 RESID 32 (F): HA 5.567 5.567 5.407 0.160 RESID 32 (F): C 174.872 174.872 174.420 0.452 RESID 32 (F): CA 54.985 54.985 56.369 -1.384 RESID 32 (F): CB 44.349 44.349 43.885 0.464 RESID 32 (F): H 8.856 8.856 8.145 0.711 RESID 33 (I): N 116.493 116.493 121.105 -4.612 RESID 33 (I): HA 5.480 5.480 5.488 -0.008 RESID 33 (I): C 174.067 174.067 174.153 -0.086 RESID 33 (I): CA 59.509 59.509 59.184 0.325 RESID 33 (I): CB 43.294 43.294 41.804 1.490 RESID 33 (I): H 9.316 9.316 9.159 0.157 RESID 34 (S): N 116.962 116.962 121.429 -4.467 RESID 34 (S): HA 4.496 4.496 4.794 -0.298 RESID 34 (S): C 170.691 170.691 171.981 -1.290 RESID 34 (S): CA 57.343 57.343 57.234 0.109 RESID 34 (S): CB 67.249 67.249 65.305 1.944 RESID 34 (S): H 8.518 8.518 8.587 -0.069 RESID 35 (G): N 106.806 106.806 109.246 -2.440 RESID 35 (G): C 172.451 172.451 172.295 0.156 RESID 35 (G): CA 45.061 45.061 43.469 1.592 RESID 35 (G): H 7.200 7.200 7.064 0.136 RESID 36 (S): N 115.550 115.550 115.990 -0.440 RESID 36 (S): HA 3.388 3.388 4.292 -0.904 RESID 36 (S): C 177.094 177.094 177.046 0.048 RESID 36 (S): CA 60.882 60.882 60.867 0.015 RESID 36 (S): CB 61.978 61.978 63.475 -1.497 RESID 36 (S): H 8.952 8.952 7.839 1.113 RESID 37 (F): N 118.633 118.633 118.057 0.576 RESID 37 (F): HA 4.461 4.461 4.280 0.181 RESID 37 (F): C 175.254 175.254 175.526 -0.272 RESID 37 (F): CA 56.756 56.756 58.421 -1.665 RESID 37 (F): CB 37.763 37.763 37.879 -0.116 RESID 37 (F): H 6.475 6.475 7.959 -1.484 RESID 38 (N): N 119.885 119.885 116.173 3.712 RESID 38 (N): HA 4.940 4.940 4.680 0.260 RESID 38 (N): C 175.954 175.954 174.964 0.990 RESID 38 (N): CA 51.281 51.281 51.781 -0.500 RESID 38 (N): CB 37.201 37.201 39.739 -2.538 RESID 38 (N): H 6.610 6.610 6.982 -0.372 RESID 39 (N): N 117.264 117.264 118.476 -1.212 RESID 39 (N): HA 4.310 4.310 4.479 -0.169 RESID 39 (N): C 173.171 173.171 174.879 -1.708 RESID 39 (N): CA 54.788 54.788 54.435 0.353 RESID 39 (N): CB 36.994 36.994 37.167 -0.173 RESID 39 (N): H 7.822 7.822 7.845 -0.023 RESID 40 (W): N 113.463 113.463 113.540 -0.077 RESID 40 (W): HA 4.001 4.001 4.152 -0.151 RESID 40 (W): C 177.457 177.457 176.893 0.564 RESID 40 (W): CA 57.585 57.585 57.985 -0.400 RESID 40 (W): CB 24.787 24.787 26.380 -1.593 RESID 40 (W): H 8.300 8.300 7.668 0.632 RESID 41 (S): N 113.321 113.321 114.398 -1.077 RESID 41 (S): HA 4.216 4.216 4.584 -0.368 RESID 41 (S): C 174.913 174.913 173.994 0.919 RESID 41 (S): CA 60.460 60.460 58.800 1.660 RESID 41 (S): CB 64.591 64.591 63.863 0.728 RESID 41 (S): H 7.549 7.549 8.368 -0.819 RESID 42 (T): N 112.097 112.097 114.263 -2.166 RESID 42 (T): HA 4.576 4.576 4.373 0.203 RESID 42 (T): C 174.798 174.798 172.254 2.544 RESID 42 (T): CA 59.920 59.920 61.731 -1.811 RESID 42 (T): CB 71.457 71.457 70.008 1.449 RESID 42 (T): H 7.088 7.088 7.785 -0.697 RESID 43 (K): N 122.104 122.104 126.769 -4.665 RESID 43 (K): HA 4.672 4.672 4.728 -0.056 RESID 43 (K): C 174.839 174.839 176.039 -1.200 RESID 43 (K): CA 55.293 55.293 55.241 0.052 RESID 43 (K): CB 33.338 33.338 33.405 -0.067 RESID 43 (K): H 8.466 8.466 8.351 0.115 RESID 44 (I): N 128.655 128.655 126.645 2.010 RESID 44 (I): HA 4.628 4.628 4.552 0.076 RESID 44 (I): CA 58.572 58.572 58.262 0.310 RESID 44 (I): CB 40.104 40.104 38.678 1.426 RESID 44 (I): H 9.596 9.596 9.155 0.441 RESID 45 (P): HA 4.305 4.305 4.371 -0.066 RESID 45 (P): C 174.315 174.315 176.079 -1.764 RESID 45 (P): CA 62.731 62.731 62.559 0.172 RESID 45 (P): CB 32.246 32.246 32.329 -0.083 RESID 46 (L): N 122.198 122.198 125.167 -2.969 RESID 46 (L): HA 4.513 4.513 4.557 -0.044 RESID 46 (L): CA 55.553 55.553 53.844 1.709 RESID 46 (L): CB 42.810 42.810 42.925 -0.115 RESID 46 (L): H 8.157 8.157 7.549 0.608 RESID 47 (I): HA 4.350 4.350 3.879 0.471 RESID 47 (I): C 175.903 175.903 176.079 -0.176 RESID 47 (I): CA 59.414 59.414 61.025 -1.611 RESID 47 (I): CB 39.396 39.396 36.767 2.629 RESID 48 (K): N 128.033 128.033 128.946 -0.913 RESID 48 (K): HA 3.906 3.906 3.859 0.047 RESID 48 (K): C 176.252 176.252 175.663 0.589 RESID 48 (K): CA 56.702 56.702 57.053 -0.351 RESID 48 (K): CB 32.596 32.596 32.597 -0.001 RESID 48 (K): H 8.661 8.661 8.312 0.349 RESID 49 (S): N 122.194 122.194 118.853 3.341 RESID 49 (S): HA 4.367 4.367 4.688 -0.321 RESID 49 (S): CA 56.282 56.282 56.137 0.145 RESID 49 (S): CB 62.849 62.849 65.693 -2.844 RESID 49 (S): H 8.638 8.638 8.068 0.570 RESID 50 (H): HA 4.042 4.042 4.296 -0.254 RESID 50 (H): CA 57.984 57.984 58.101 -0.117 RESID 50 (H): CB 27.897 27.897 29.838 -1.941 RESID 51 (N): HA 4.715 4.715 4.343 0.372 RESID 51 (N): C 174.091 174.091 174.080 0.011 RESID 51 (N): CA 53.776 53.776 53.504 0.272 RESID 51 (N): CB 39.134 39.134 38.989 0.145 RESID 52 (D): N 119.149 119.149 113.351 5.798 RESID 52 (D): HA 4.962 4.962 4.453 0.509 RESID 52 (D): C 174.069 174.069 174.274 -0.205 RESID 52 (D): CA 53.544 53.544 53.240 0.304 RESID 52 (D): CB 43.556 43.556 42.158 1.397 RESID 52 (D): H 8.031 8.031 7.426 0.605 RESID 53 (F): N 118.169 118.169 117.584 0.585 RESID 53 (F): HA 5.150 5.150 4.790 0.360 RESID 53 (F): C 175.583 175.583 176.062 -0.479 RESID 53 (F): CA 57.372 57.372 58.449 -1.077 RESID 53 (F): CB 41.891 41.891 40.538 1.353 RESID 53 (F): H 8.534 8.534 8.762 -0.228 RESID 54 (V): N 118.983 118.983 112.847 6.136 RESID 54 (V): HA 5.325 5.325 4.924 0.401 RESID 54 (V): CA 60.134 60.134 59.595 0.539 RESID 54 (V): CB 36.749 36.749 36.367 0.382 RESID 54 (V): H 9.324 9.324 8.049 1.275 RESID 55 (A): HA 4.707 4.707 4.799 -0.092 RESID 55 (A): C 174.786 174.786 175.509 -0.723 RESID 55 (A): CA 50.887 50.887 50.542 0.345 RESID 55 (A): CB 21.688 21.688 22.521 -0.833 RESID 56 (I): N 120.457 120.457 120.359 0.098 RESID 56 (I): HA 4.552 4.552 4.374 0.178 RESID 56 (I): C 175.419 175.419 174.451 0.968 RESID 56 (I): CA 60.922 60.922 59.958 0.964 RESID 56 (I): CB 38.491 38.491 38.131 0.360 RESID 56 (I): H 8.239 8.239 8.640 -0.401 RESID 57 (L): N 127.392 127.392 121.974 5.418 RESID 57 (L): HA 4.506 4.506 4.639 -0.133 RESID 57 (L): C 175.108 175.108 175.218 -0.110 RESID 57 (L): CA 52.742 52.742 53.568 -0.826 RESID 57 (L): CB 45.170 45.170 45.241 -0.071 RESID 57 (L): H 8.828 8.828 7.811 1.017 RESID 58 (D): N 124.255 124.255 119.572 4.683 RESID 58 (D): HA 4.628 4.628 4.777 -0.149 RESID 58 (D): C 175.066 175.066 175.960 -0.894 RESID 58 (D): CA 52.941 52.941 54.082 -1.141 RESID 58 (D): CB 39.707 39.707 40.387 -0.680 RESID 58 (D): H 8.571 8.571 8.023 0.548 RESID 59 (L): N 124.092 124.092 124.337 -0.245 RESID 59 (L): HA 4.535 4.535 4.771 -0.236 RESID 59 (L): CA 50.873 50.873 51.283 -0.410 RESID 59 (L): CB 43.034 43.034 43.481 -0.447 RESID 59 (L): H 7.681 7.681 7.896 -0.215 RESID 60 (P): HA 4.601 4.601 4.506 0.095 RESID 60 (P): C 175.599 175.599 176.072 -0.473 RESID 60 (P): CA 61.482 61.482 62.096 -0.615 RESID 60 (P): CB 32.668 32.668 32.694 -0.026 RESID 61 (E): N 119.164 119.164 121.741 -2.577 RESID 61 (E): HA 3.859 3.859 4.044 -0.185 RESID 61 (E): C 176.121 176.121 175.859 0.262 RESID 61 (E): CA 57.458 57.458 57.590 -0.133 RESID 61 (E): CB 30.249 30.249 28.832 1.417 RESID 61 (E): H 8.500 8.500 8.670 -0.170 RESID 62 (G): N 111.529 111.529 113.997 -2.468 RESID 62 (G): C 171.313 171.313 171.309 0.004 RESID 62 (G): CA 43.469 43.469 44.931 -1.462 RESID 62 (G): H 8.845 8.845 7.798 1.047 RESID 63 (E): N 119.100 119.100 121.615 -2.515 RESID 63 (E): HA 4.782 4.782 4.844 -0.062 RESID 63 (E): C 175.530 175.530 175.305 0.225 RESID 63 (E): CA 54.978 54.978 54.505 0.473 RESID 63 (E): CB 31.383 31.383 31.239 0.144 RESID 63 (E): H 8.015 8.015 8.377 -0.362 RESID 64 (H): N 121.786 121.786 123.309 -1.523 RESID 64 (H): HA 4.817 4.817 5.098 -0.281 RESID 64 (H): C 174.358 174.358 173.691 0.667 RESID 64 (H): CA 54.970 54.970 54.513 0.457 RESID 64 (H): CB 34.109 34.109 33.538 0.571 RESID 64 (H): H 8.830 8.830 8.816 0.014 RESID 65 (Q): N 121.667 121.667 118.503 3.164 RESID 65 (Q): HA 5.761 5.761 4.931 0.830 RESID 65 (Q): C 175.833 175.833 174.412 1.421 RESID 65 (Q): CA 53.833 53.833 54.983 -1.149 RESID 65 (Q): CB 32.265 32.265 31.996 0.269 RESID 65 (Q): H 8.637 8.637 8.588 0.049 RESID 66 (Y): N 116.908 116.908 120.341 -3.433 RESID 66 (Y): HA 5.175 5.175 5.343 -0.168 RESID 66 (Y): C 171.751 171.751 173.917 -2.166 RESID 66 (Y): CA 56.983 56.983 54.755 2.228 RESID 66 (Y): CB 40.730 40.730 41.664 -0.935 RESID 66 (Y): H 8.894 8.894 7.624 1.270 RESID 67 (K): N 118.307 118.307 117.993 0.314 RESID 67 (K): HA 4.633 4.633 4.690 -0.057 RESID 67 (K): C 173.317 173.317 174.974 -1.657 RESID 67 (K): CA 56.876 56.876 55.002 1.874 RESID 67 (K): CB 37.200 37.200 36.880 0.320 RESID 67 (K): H 8.927 8.927 8.529 0.398 RESID 68 (F): N 118.691 118.691 122.350 -3.659 RESID 68 (F): HA 5.531 5.531 5.274 0.257 RESID 68 (F): C 173.861 173.861 175.591 -1.730 RESID 68 (F): CA 56.948 56.948 56.447 0.501 RESID 68 (F): CB 41.272 41.272 41.096 0.176 RESID 68 (F): H 8.436 8.436 8.282 0.154 RESID 69 (F): N 125.718 125.718 123.525 2.193 RESID 69 (F): HA 4.723 4.723 4.931 -0.208 RESID 69 (F): C 174.574 174.574 173.157 1.417 RESID 69 (F): CA 55.836 55.836 56.729 -0.893 RESID 69 (F): CB 40.156 40.156 40.689 -0.533 RESID 69 (F): H 9.000 9.000 8.506 0.494 RESID 70 (V): N 126.808 126.808 125.565 1.243 RESID 70 (V): HA 4.323 4.323 4.631 -0.308 RESID 70 (V): C 175.641 175.641 175.671 -0.030 RESID 70 (V): CA 60.508 60.508 58.845 1.663 RESID 70 (V): CB 33.470 33.470 34.345 -0.875 RESID 70 (V): H 8.688 8.688 7.963 0.725 RESID 71 (D): N 128.747 128.747 126.407 2.340 RESID 71 (D): HA 4.235 4.235 4.168 0.067 RESID 71 (D): C 176.119 176.119 176.136 -0.017 RESID 71 (D): CA 55.649 55.649 54.866 0.783 RESID 71 (D): CB 39.629 39.629 40.344 -0.715 RESID 71 (D): H 8.890 8.890 9.137 -0.247 RESID 72 (G): N 100.856 100.856 103.740 -2.884 RESID 72 (G): C 173.149 173.149 173.193 -0.044 RESID 72 (G): CA 45.255 45.255 45.174 0.081 RESID 72 (G): H 7.437 7.437 8.341 -0.904 RESID 73 (Q): N 117.716 117.716 114.086 3.630 RESID 73 (Q): HA 4.480 4.480 4.330 0.150 RESID 73 (Q): C 173.981 173.981 173.071 0.910 RESID 73 (Q): CA 53.285 53.285 53.055 0.230 RESID 73 (Q): CB 31.910 31.910 30.618 1.292 RESID 73 (Q): H 6.923 6.923 6.495 0.428 RESID 74 (W): N 123.738 123.738 122.343 1.395 RESID 74 (W): HA 5.813 5.813 5.194 0.619 RESID 74 (W): C 177.239 177.239 176.901 0.338 RESID 74 (W): CA 56.788 56.788 57.548 -0.760 RESID 74 (W): CB 29.918 29.918 29.894 0.024 RESID 74 (W): H 8.836 8.836 8.729 0.107 RESID 75 (V): N 121.900 121.900 118.655 3.245 RESID 75 (V): HA 4.986 4.986 4.595 0.391 RESID 75 (V): C 172.903 172.903 173.994 -1.091 RESID 75 (V): CA 60.625 60.625 59.162 1.463 RESID 75 (V): CB 36.654 36.654 35.244 1.410 RESID 75 (V): H 10.049 10.049 8.703 1.346 RESID 76 (H): N 119.400 119.400 115.804 3.596 RESID 76 (H): HA 5.578 5.578 5.269 0.309 RESID 76 (H): C 173.084 173.084 173.754 -0.670 RESID 76 (H): CA 54.260 54.260 54.339 -0.079 RESID 76 (H): CB 32.807 32.807 32.648 0.159 RESID 76 (H): H 7.758 7.758 8.081 -0.323 RESID 77 (D): N 121.057 121.057 121.772 -0.715 RESID 77 (D): HA 5.104 5.104 5.209 -0.105 RESID 77 (D): CA 50.464 50.464 50.747 -0.283 RESID 77 (D): CB 42.269 42.269 42.599 -0.330 RESID 77 (D): H 10.717 10.717 8.825 1.892 RESID 78 (P): HA 4.535 4.535 4.579 -0.044 RESID 78 (P): C 177.387 177.387 177.367 0.020 RESID 78 (P): CA 63.597 63.597 64.286 -0.689 RESID 78 (P): CB 32.326 32.326 32.309 0.016 RESID 79 (S): N 116.058 116.058 112.928 3.130 RESID 79 (S): HA 4.477 4.477 4.437 0.040 RESID 79 (S): C 173.819 173.819 175.110 -1.291 RESID 79 (S): CA 59.369 59.369 59.648 -0.279 RESID 79 (S): CB 63.875 63.875 63.266 0.609 RESID 79 (S): H 8.853 8.853 8.483 0.370 RESID 80 (E): N 122.620 122.620 120.632 1.988 RESID 80 (E): HA 4.959 4.959 4.748 0.211 RESID 80 (E): CA 53.401 53.401 53.948 -0.547 RESID 80 (E): CB 30.620 30.620 30.021 0.599 RESID 80 (E): H 7.332 7.332 7.399 -0.067 RESID 81 (P): HA 4.439 4.439 4.485 -0.046 RESID 81 (P): C 177.020 177.020 175.984 1.036 RESID 81 (P): CA 63.696 63.696 62.936 0.760 RESID 81 (P): CB 28.219 28.219 30.287 -2.067 RESID 82 (V): N 114.720 114.720 117.438 -2.718 RESID 82 (V): HA 5.467 5.467 4.937 0.530 RESID 82 (V): C 175.787 175.787 174.840 0.947 RESID 82 (V): CA 58.599 58.599 59.605 -1.006 RESID 82 (V): CB 36.758 36.758 33.626 3.132 RESID 82 (V): H 8.221 8.221 8.002 0.219 RESID 83 (V): N 117.999 117.999 121.833 -3.834 RESID 83 (V): HA 4.410 4.410 4.506 -0.096 RESID 83 (V): C 173.384 173.384 174.409 -1.025 RESID 83 (V): CA 59.533 59.533 60.435 -0.902 RESID 83 (V): CB 35.305 35.305 35.417 -0.112 RESID 83 (V): H 8.898 8.898 8.897 0.001 RESID 84 (T): N 120.469 120.469 123.069 -2.600 RESID 84 (T): HA 4.751 4.751 4.441 0.310 RESID 84 (T): C 174.975 174.975 173.981 0.994 RESID 84 (T): CA 61.446 61.446 62.547 -1.101 RESID 84 (T): CB 68.959 68.959 68.404 0.555 RESID 84 (T): H 8.309 8.309 8.310 -0.001 RESID 85 (S): N 123.544 123.544 121.773 1.771 RESID 85 (S): HA 4.533 4.533 4.191 0.342 RESID 85 (S): CA 57.027 57.027 57.807 -0.780 RESID 85 (S): CB 65.264 65.264 64.457 0.807 RESID 85 (S): H 9.137 9.137 8.502 0.635 RESID 86 (Q): HA 4.092 4.092 4.161 -0.069 RESID 86 (Q): C 176.451 176.451 176.000 0.451 RESID 86 (Q): CA 58.070 58.070 58.010 0.061 RESID 86 (Q): CB 28.135 28.135 28.296 -0.161 RESID 87 (L): N 117.032 117.032 119.485 -2.453 RESID 87 (L): HA 4.259 4.259 4.472 -0.213 RESID 87 (L): C 177.470 177.470 177.389 0.081 RESID 87 (L): CA 54.650 54.650 54.253 0.397 RESID 87 (L): CB 41.676 41.676 40.866 0.810 RESID 87 (L): H 7.692 7.692 7.707 -0.015 RESID 88 (G): N 107.770 107.770 108.546 -0.776 RESID 88 (G): C 174.029 174.029 174.236 -0.207 RESID 88 (G): CA 45.262 45.262 45.867 -0.605 RESID 88 (G): H 7.932 7.932 8.011 -0.079 RESID 89 (T): N 112.596 112.596 113.617 -1.021 RESID 89 (T): HA 4.259 4.259 4.531 -0.272 RESID 89 (T): C 172.837 172.837 174.676 -1.839 RESID 89 (T): CA 60.743 60.743 60.129 0.614 RESID 89 (T): CB 69.845 69.845 69.662 0.183 RESID 89 (T): H 7.148 7.148 7.339 -0.191 RESID 90 (I): N 123.927 123.927 127.898 -3.971 RESID 90 (I): HA 4.410 4.410 4.218 0.192 RESID 90 (I): C 175.007 175.007 175.296 -0.289 RESID 90 (I): CA 60.551 60.551 60.811 -0.260 RESID 90 (I): CB 38.935 38.935 36.557 2.378 RESID 90 (I): H 8.514 8.514 8.840 -0.326 RESID 91 (N): N 123.450 123.450 123.298 0.152 RESID 91 (N): HA 5.287 5.287 4.951 0.336 RESID 91 (N): C 175.916 175.916 173.627 2.289 RESID 91 (N): CA 50.976 50.976 51.616 -0.640 RESID 91 (N): CB 42.176 42.176 41.276 0.900 RESID 91 (N): H 8.497 8.497 8.721 -0.224 RESID 92 (N): N 115.675 115.675 117.494 -1.819 RESID 92 (N): HA 5.611 5.611 4.614 0.997 RESID 92 (N): C 173.765 173.765 173.599 0.166 RESID 92 (N): CA 54.812 54.812 53.861 0.951 RESID 92 (N): CB 41.743 41.743 39.139 2.603 RESID 92 (N): H 8.721 8.721 8.409 0.312 RESID 93 (L): N 120.001 120.001 119.504 0.497 RESID 93 (L): HA 5.337 5.337 4.729 0.608 RESID 93 (L): C 175.864 175.864 174.875 0.989 RESID 93 (L): CA 53.522 53.522 54.263 -0.741 RESID 93 (L): CB 47.123 47.123 45.572 1.551 RESID 93 (L): H 7.661 7.661 8.217 -0.556 RESID 94 (I): N 124.682 124.682 124.218 0.464 RESID 94 (I): HA 4.847 4.847 4.562 0.285 RESID 94 (I): C 172.078 172.078 173.111 -1.033 RESID 94 (I): CA 59.351 59.351 60.156 -0.805 RESID 94 (I): CB 42.091 42.091 42.523 -0.432 RESID 94 (I): H 9.282 9.282 9.125 0.157 RESID 95 (H): N 126.782 126.782 126.093 0.689 RESID 95 (H): HA 5.110 5.110 5.149 -0.039 RESID 95 (H): C 174.655 174.655 174.384 0.271 RESID 95 (H): CA 54.334 54.334 54.610 -0.276 RESID 95 (H): CB 31.399 31.399 31.116 0.283 RESID 95 (H): H 8.690 8.690 8.516 0.174 RESID 96 (V): N 128.616 128.616 124.563 4.053 RESID 96 (V): HA 4.115 4.115 4.370 -0.255 RESID 96 (V): C 175.515 175.515 175.473 0.042 RESID 96 (V): CA 62.502 62.502 61.089 1.413 RESID 96 (V): CB 32.332 32.332 33.166 -0.834 RESID 96 (V): H 9.082 9.082 9.190 -0.108 RESID 97 (K): N 128.692 128.692 124.790 3.902 RESID 97 (K): HA 4.550 4.550 4.700 -0.150 RESID 97 (K): C 176.019 176.019 175.159 0.860 RESID 97 (K): CA 55.091 55.091 54.240 0.851 RESID 97 (K): CB 34.588 34.588 34.552 0.036 RESID 97 (K): H 8.708 8.708 8.514 0.194 RESID 98 (K): N 122.635 122.635 118.508 4.127 RESID 98 (K): HA 4.122 4.122 4.590 -0.468 RESID 98 (K): C 176.947 176.947 175.742 1.205 RESID 98 (K): CA 57.232 57.232 55.611 1.621 RESID 98 (K): CB 32.849 32.849 33.705 -0.856 RESID 98 (K): H 8.717 8.717 8.556 0.161 RESID 99 (S): N 116.737 116.737 113.706 3.031 RESID 99 (S): HA 4.357 4.357 4.415 -0.058 RESID 99 (S): C 174.335 174.335 174.363 -0.028 RESID 99 (S): CA 58.240 58.240 57.584 0.656 RESID 99 (S): CB 63.664 63.664 63.637 0.027 RESID 99 (S): H 8.393 8.393 8.534 -0.141 RESID 100 (D): N 122.287 122.287 121.955 0.332 RESID 100 (D): HA 4.526 4.526 4.563 -0.037 RESID 100 (D): C 175.823 175.823 176.822 -0.999 RESID 100 (D): CA 54.813 54.813 55.336 -0.523 RESID 100 (D): CB 40.938 40.938 41.084 -0.146 RESID 100 (D): H 8.288 8.288 8.429 -0.141 RESID 101 (F): N 118.668 118.668 113.439 5.229 RESID 101 (F): HA 4.575 4.575 4.709 -0.134 RESID 101 (F): C 175.279 175.279 176.220 -0.941 RESID 101 (F): CA 57.462 57.462 58.594 -1.132 RESID 101 (F): CB 39.557 39.557 39.517 0.040 RESID 101 (F): H 7.923 7.923 7.519 0.404 RESID 102 (E): N 122.081 122.081 118.988 3.093 RESID 102 (E): HA 4.180 4.180 3.792 0.388 RESID 102 (E): C 175.388 175.388 176.773 -1.385 RESID 102 (E): CA 56.308 56.308 57.819 -1.511 RESID 102 (E): CB 30.585 30.585 29.287 1.298 RESID 102 (E): H 8.138 8.138 7.622 0.516 RESID 103 (V): N 120.545 120.545 118.438 2.107 RESID 103 (V): HA 4.024 4.024 4.043 -0.019 RESID 103 (V): C 175.359 175.359 175.875 -0.516 RESID 103 (V): CA 61.673 61.673 61.412 0.261 RESID 103 (V): CB 33.098 33.098 32.700 0.398 RESID 103 (V): H 7.934 7.934 7.345 0.589 RESID 104 (F): N 124.359 124.359 124.765 -0.406 RESID 104 (F): HA 4.695 4.695 4.641 0.054 RESID 104 (F): C 174.530 174.530 175.943 -1.413 RESID 104 (F): CA 57.140 57.140 57.809 -0.669 RESID 104 (F): CB 39.964 39.964 38.931 1.033 RESID 104 (F): H 8.340 8.340 8.534 -0.194 N HA C CA CB H RESID 3 (M): -0.067 -0.933 0.081 -0.321 -2.043 -2.211 RESID 4 (G): -1.369 ----- 0.726 0.437 ----- -0.364 RESID 5 (I): 3.273 -0.489 0.601 0.943 -1.740 0.089 RESID 6 (R): 3.880 -0.089 -1.360 -0.522 -0.177 -0.361 RESID 7 (N): 8.540 -0.362 2.045 2.106 0.976 0.169 RESID 8 (S): 6.627 ----- 0.890 1.137 -1.868 -0.258 RESID 9 (D): 1.918 -0.101 -0.562 0.235 0.091 -0.141 RESID 10 (S): -0.945 -0.160 0.957 -0.330 -0.464 0.089 RESID 11 (V): 2.268 -0.284 1.632 0.690 -0.773 -0.184 RESID 12 (K): 2.963 ----- ----- ----- ----- -0.156 RESID 13 (P): ----- 0.008 0.013 -0.190 0.199 ----- RESID 14 (T): 0.920 0.132 -0.933 -0.387 -0.005 0.281 RESID 15 (Q): 2.948 0.095 -0.802 -1.059 0.353 -0.073 RESID 16 (Q): 4.013 0.106 0.274 -0.865 0.451 0.035 RESID 17 (A): 1.289 -0.104 0.346 0.018 -0.983 0.010 RESID 18 (R): 0.776 -0.080 ----- -0.251 0.149 -0.115 RESID 19 (P): ----- 0.158 -0.145 0.462 -0.213 ----- RESID 20 (T): 7.979 -0.083 -1.885 2.994 1.236 0.910 RESID 21 (V): 2.221 0.341 0.909 -0.243 1.036 0.236 RESID 22 (I): 3.539 -0.208 -0.698 -1.201 -2.499 0.740 RESID 23 (R): 0.233 0.411 -0.405 -1.081 2.726 -0.091 RESID 24 (W): -4.521 -0.077 3.428 -0.271 0.611 0.022 RESID 25 (S): 1.688 0.016 ----- 1.179 -1.071 0.817 RESID 26 (E): ----- -0.305 -0.352 -1.227 -1.223 ----- RESID 27 (G): 1.510 ----- -1.335 -0.560 ----- -0.245 RESID 28 (G): -1.669 ----- -1.798 -0.364 ----- 0.030 RESID 29 (K): 1.838 0.128 0.985 1.028 0.479 1.628 RESID 30 (E): 2.729 -0.189 -0.336 0.557 0.619 0.960 RESID 31 (V): 1.692 -0.019 -0.624 0.761 2.416 -0.600 RESID 32 (F): -1.110 0.160 0.452 -1.384 0.464 0.711 RESID 33 (I): -4.612 -0.008 -0.086 0.325 1.490 0.157 RESID 34 (S): -4.467 -0.298 -1.290 0.109 1.944 -0.069 RESID 35 (G): -2.440 ----- 0.156 1.592 ----- 0.136 RESID 36 (S): -0.440 -0.904 0.048 0.015 -1.497 1.113 RESID 37 (F): 0.576 0.181 -0.272 -1.665 -0.116 -1.484 RESID 38 (N): 3.712 0.260 0.990 -0.500 -2.538 -0.372 RESID 39 (N): -1.212 -0.169 -1.708 0.353 -0.173 -0.023 RESID 40 (W): -0.077 -0.151 0.564 -0.400 -1.593 0.632 RESID 41 (S): -1.077 -0.368 0.919 1.660 0.728 -0.819 RESID 42 (T): -2.166 0.203 2.544 -1.811 1.449 -0.697 RESID 43 (K): -4.665 -0.056 -1.200 0.052 -0.067 0.115 RESID 44 (I): 2.010 0.076 ----- 0.310 1.426 0.441 RESID 45 (P): ----- -0.066 -1.764 0.172 -0.083 ----- RESID 46 (L): -2.969 -0.044 ----- 1.709 -0.115 0.608 RESID 47 (I): ----- 0.471 -0.176 -1.611 2.629 ----- RESID 48 (K): -0.913 0.047 0.589 -0.351 -0.001 0.349 RESID 49 (S): 3.341 -0.321 ----- 0.145 -2.844 0.570 RESID 50 (H): ----- -0.254 ----- -0.117 -1.941 ----- RESID 51 (N): ----- 0.372 0.011 0.272 0.145 ----- RESID 52 (D): 5.798 0.509 -0.205 0.304 1.397 0.605 RESID 53 (F): 0.585 0.360 -0.479 -1.077 1.353 -0.228 RESID 54 (V): 6.136 0.401 ----- 0.539 0.382 1.275 RESID 55 (A): ----- -0.092 -0.723 0.345 -0.833 ----- RESID 56 (I): 0.098 0.178 0.968 0.964 0.360 -0.401 RESID 57 (L): 5.418 -0.133 -0.110 -0.826 -0.071 1.017 RESID 58 (D): 4.683 -0.149 -0.894 -1.141 -0.680 0.548 RESID 59 (L): -0.245 -0.236 ----- -0.410 -0.447 -0.215 RESID 60 (P): ----- 0.095 -0.473 -0.615 -0.026 ----- RESID 61 (E): -2.577 -0.185 0.262 -0.133 1.417 -0.170 RESID 62 (G): -2.468 ----- 0.004 -1.462 ----- 1.047 RESID 63 (E): -2.515 -0.062 0.225 0.473 0.144 -0.362 RESID 64 (H): -1.523 -0.281 0.667 0.457 0.571 0.014 RESID 65 (Q): 3.164 0.830 1.421 -1.149 0.269 0.049 RESID 66 (Y): -3.433 -0.168 -2.166 2.228 -0.935 1.270 RESID 67 (K): 0.314 -0.057 -1.657 1.874 0.320 0.398 RESID 68 (F): -3.659 0.257 -1.730 0.501 0.176 0.154 RESID 69 (F): 2.193 -0.208 1.417 -0.893 -0.533 0.494 RESID 70 (V): 1.243 -0.308 -0.030 1.663 -0.875 0.725 RESID 71 (D): 2.340 0.067 -0.017 0.783 -0.715 -0.247 RESID 72 (G): -2.884 ----- -0.044 0.081 ----- -0.904 RESID 73 (Q): 3.630 0.150 0.910 0.230 1.292 0.428 RESID 74 (W): 1.395 0.619 0.338 -0.760 0.024 0.107 RESID 75 (V): 3.245 0.391 -1.091 1.463 1.410 1.346 RESID 76 (H): 3.596 0.309 -0.670 -0.079 0.159 -0.323 RESID 77 (D): -0.715 -0.105 ----- -0.283 -0.330 1.892 RESID 78 (P): ----- -0.044 0.020 -0.689 0.016 ----- RESID 79 (S): 3.130 0.040 -1.291 -0.279 0.609 0.370 RESID 80 (E): 1.988 0.211 ----- -0.547 0.599 -0.067 RESID 81 (P): ----- -0.046 1.036 0.760 -2.067 ----- RESID 82 (V): -2.718 0.530 0.947 -1.006 3.132 0.219 RESID 83 (V): -3.834 -0.096 -1.025 -0.902 -0.112 0.001 RESID 84 (T): -2.600 0.310 0.994 -1.101 0.555 -0.001 RESID 85 (S): 1.771 0.342 ----- -0.780 0.807 0.635 RESID 86 (Q): ----- -0.069 0.451 0.061 -0.161 ----- RESID 87 (L): -2.453 -0.213 0.081 0.397 0.810 -0.015 RESID 88 (G): -0.776 ----- -0.207 -0.605 ----- -0.079 RESID 89 (T): -1.021 -0.272 -1.839 0.614 0.183 -0.191 RESID 90 (I): -3.971 0.192 -0.289 -0.260 2.378 -0.326 RESID 91 (N): 0.152 0.336 2.289 -0.640 0.900 -0.224 RESID 92 (N): -1.819 0.997 0.166 0.951 2.603 0.312 RESID 93 (L): 0.497 0.608 0.989 -0.741 1.551 -0.556 RESID 94 (I): 0.464 0.285 -1.033 -0.805 -0.432 0.157 RESID 95 (H): 0.689 -0.039 0.271 -0.276 0.283 0.174 RESID 96 (V): 4.053 -0.255 0.042 1.413 -0.834 -0.108 RESID 97 (K): 3.902 -0.150 0.860 0.851 0.036 0.194 RESID 98 (K): 4.127 -0.468 1.205 1.621 -0.856 0.161 RESID 99 (S): 3.031 -0.058 -0.028 0.656 0.027 -0.141 RESID 100 (D): 0.332 -0.037 -0.999 -0.523 -0.146 -0.141 RESID 101 (F): 5.229 -0.134 -0.941 -1.132 0.040 0.404 RESID 102 (E): 3.093 0.388 -1.385 -1.511 1.298 0.516 RESID 103 (V): 2.107 -0.019 -0.516 0.261 0.398 0.589 RESID 104 (F): -0.406 0.054 -1.413 -0.669 1.033 -0.194 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 91 Average Difference: -0.917 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 107 Average Difference: 0.013 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 91 Average Difference: 0.036 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 102 Average Difference: -0.012 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 95 Average Difference: -0.133 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 91 Average Difference: -0.117 +/- 0.648 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.183 6.426 RESID 2 (A): HA 4.336 4.336 4.617 -0.281 RESID 2 (A): C 177.730 177.730 176.377 1.353 RESID 2 (A): CA 52.590 52.590 51.957 0.633 RESID 2 (A): CB 19.509 19.509 20.474 -0.966 RESID 2 (A): H 8.252 8.252 8.107 0.145 RESID 3 (M): N 119.597 119.597 120.516 -0.919 RESID 3 (M): HA 4.457 4.457 4.771 -0.314 RESID 3 (M): C 176.640 176.640 176.057 0.583 RESID 3 (M): CA 55.433 55.433 55.457 -0.024 RESID 3 (M): CB 32.141 32.141 34.399 -2.258 RESID 3 (M): H 8.526 8.526 8.425 0.101 RESID 4 (G): N 110.104 110.104 110.707 -0.603 RESID 4 (G): C 173.846 173.846 173.779 0.067 RESID 4 (G): CA 45.289 45.289 44.545 0.744 RESID 4 (G): H 8.388 8.388 8.559 -0.171 RESID 5 (I): N 120.177 120.177 121.886 -1.709 RESID 5 (I): HA 4.142 4.142 4.215 -0.073 RESID 5 (I): C 176.245 176.245 175.631 0.614 RESID 5 (I): CA 60.706 60.706 60.558 0.148 RESID 5 (I): CB 38.686 38.686 38.771 -0.085 RESID 5 (I): H 7.995 7.995 8.015 -0.020 RESID 6 (R): N 125.295 125.295 127.141 -1.846 RESID 6 (R): HA 4.347 4.347 4.454 -0.107 RESID 6 (R): C 174.908 174.908 175.949 -1.041 RESID 6 (R): CA 55.812 55.812 55.627 0.185 RESID 6 (R): CB 30.829 30.829 30.551 0.278 RESID 6 (R): H 8.451 8.451 8.605 -0.154 RESID 7 (N): N 125.979 125.979 121.507 4.472 RESID 7 (N): HA 4.483 4.483 4.966 -0.483 RESID 7 (N): C 175.993 175.993 174.925 1.068 RESID 7 (N): CA 54.699 54.699 52.903 1.796 RESID 7 (N): CB 40.744 40.744 39.649 1.095 RESID 7 (N): H 8.072 8.072 8.478 -0.406 RESID 8 (S): N 120.939 120.939 114.401 6.538 RESID 8 (S): C 174.402 174.402 174.318 0.084 RESID 8 (S): CA 58.678 58.678 57.272 1.406 RESID 8 (S): CB 63.735 63.735 64.352 -0.617 RESID 8 (S): H 8.363 8.363 8.324 0.039 RESID 9 (D): N 122.169 122.169 120.486 1.683 RESID 9 (D): HA 4.612 4.612 4.745 -0.133 RESID 9 (D): C 176.302 176.302 175.887 0.415 RESID 9 (D): CA 54.667 54.667 55.115 -0.448 RESID 9 (D): CB 41.092 41.092 41.479 -0.387 RESID 9 (D): H 8.334 8.334 8.512 -0.178 RESID 10 (S): N 115.330 115.330 114.068 1.262 RESID 10 (S): HA 4.408 4.408 4.538 -0.130 RESID 10 (S): C 174.338 174.338 172.489 1.849 RESID 10 (S): CA 58.421 58.421 57.743 0.678 RESID 10 (S): CB 63.749 63.749 64.968 -1.219 RESID 10 (S): H 8.130 8.130 7.803 0.327 RESID 11 (V): N 121.719 121.719 119.910 1.809 RESID 11 (V): HA 4.088 4.088 4.356 -0.268 RESID 11 (V): C 175.837 175.837 174.465 1.372 RESID 11 (V): CA 61.972 61.972 62.021 -0.049 RESID 11 (V): CB 32.508 32.508 33.703 -1.195 RESID 11 (V): H 8.040 8.040 8.329 -0.289 RESID 12 (K): N 126.544 126.544 123.860 2.684 RESID 12 (K): H 8.349 8.349 8.358 -0.009 RESID 13 (P): HA 4.459 4.459 4.367 0.092 RESID 13 (P): C 177.038 177.038 176.839 0.199 RESID 13 (P): CA 62.868 62.868 63.689 -0.821 RESID 13 (P): CB 32.182 32.182 31.883 0.299 RESID 14 (T): N 114.515 114.515 112.147 2.368 RESID 14 (T): HA 4.255 4.255 4.476 -0.221 RESID 14 (T): C 174.477 174.477 174.081 0.396 RESID 14 (T): CA 61.813 61.813 60.297 1.516 RESID 14 (T): CB 69.675 69.675 70.752 -1.077 RESID 14 (T): H 8.234 8.234 7.539 0.695 RESID 15 (Q): N 122.586 122.586 119.618 2.968 RESID 15 (Q): HA 4.346 4.346 4.366 -0.020 RESID 15 (Q): C 175.452 175.452 175.895 -0.443 RESID 15 (Q): CA 55.562 55.562 55.617 -0.055 RESID 15 (Q): CB 29.535 29.535 29.973 -0.438 RESID 15 (Q): H 8.380 8.380 8.534 -0.154 RESID 16 (Q): N 122.137 122.137 120.489 1.648 RESID 16 (Q): HA 4.260 4.260 4.203 0.057 RESID 16 (Q): C 175.050 175.050 174.888 0.162 RESID 16 (Q): CA 55.542 55.542 56.121 -0.579 RESID 16 (Q): CB 29.726 29.726 28.738 0.988 RESID 16 (Q): H 8.457 8.457 8.435 0.022 RESID 17 (A): N 125.292 125.292 125.768 -0.476 RESID 17 (A): HA 4.311 4.311 4.471 -0.160 RESID 17 (A): C 176.628 176.628 175.840 0.788 RESID 17 (A): CA 51.712 51.712 51.958 -0.246 RESID 17 (A): CB 19.967 19.967 20.899 -0.932 RESID 17 (A): H 8.323 8.323 8.302 0.021 RESID 18 (R): N 122.106 122.106 120.701 1.405 RESID 18 (R): HA 4.621 4.621 4.640 -0.019 RESID 18 (R): CA 53.226 53.226 53.958 -0.731 RESID 18 (R): CB 30.775 30.775 31.040 -0.265 RESID 18 (R): H 8.591 8.591 8.647 -0.056 RESID 19 (P): HA 4.584 4.584 4.577 0.007 RESID 19 (P): C 176.098 176.098 176.141 -0.043 RESID 19 (P): CA 62.961 62.961 62.507 0.454 RESID 19 (P): CB 32.145 32.145 32.265 -0.120 RESID 20 (T): N 121.694 121.694 113.410 8.284 RESID 20 (T): HA 4.228 4.228 4.273 -0.045 RESID 20 (T): C 172.413 172.413 174.429 -2.016 RESID 20 (T): CA 62.891 62.891 60.911 1.980 RESID 20 (T): CB 71.036 71.036 69.939 1.097 RESID 20 (T): H 9.046 9.046 8.222 0.824 RESID 21 (V): N 127.141 127.141 126.961 0.180 RESID 21 (V): HA 4.547 4.547 4.141 0.406 RESID 21 (V): C 175.345 175.345 174.783 0.562 RESID 21 (V): CA 61.780 61.780 62.377 -0.597 RESID 21 (V): CB 32.259 32.259 31.850 0.409 RESID 21 (V): H 8.572 8.572 8.271 0.301 RESID 22 (I): N 130.341 130.341 127.514 2.827 RESID 22 (I): HA 4.293 4.293 4.539 -0.246 RESID 22 (I): C 173.794 173.794 174.529 -0.735 RESID 22 (I): CA 59.451 59.451 60.585 -1.134 RESID 22 (I): CB 39.664 39.664 42.487 -2.824 RESID 22 (I): H 8.913 8.913 8.157 0.756 RESID 23 (R): N 125.596 125.596 125.291 0.305 RESID 23 (R): HA 5.509 5.509 4.998 0.511 RESID 23 (R): C 174.125 174.125 174.552 -0.427 RESID 23 (R): CA 54.005 54.005 55.321 -1.316 RESID 23 (R): CB 34.584 34.584 31.777 2.807 RESID 23 (R): H 8.595 8.595 8.709 -0.114 RESID 24 (W): N 123.124 123.124 128.829 -5.705 RESID 24 (W): HA 4.787 4.787 4.948 -0.161 RESID 24 (W): C 177.208 177.208 174.031 3.177 RESID 24 (W): CA 55.974 55.974 56.109 -0.135 RESID 24 (W): CB 32.407 32.407 32.490 -0.083 RESID 24 (W): H 9.098 9.098 8.946 0.152 RESID 25 (S): N 123.623 123.623 121.468 2.155 RESID 25 (S): HA 4.827 4.827 4.651 0.176 RESID 25 (S): CA 58.442 58.442 57.264 1.179 RESID 25 (S): CB 63.993 63.993 64.016 -0.023 RESID 25 (S): H 8.837 8.837 8.008 0.829 RESID 26 (E): HA 4.141 4.141 4.345 -0.204 RESID 26 (E): C 175.915 175.915 176.080 -0.165 RESID 26 (E): CA 55.264 55.264 56.549 -1.285 RESID 26 (E): CB 29.284 29.284 30.887 -1.603 RESID 27 (G): N 109.186 109.186 109.247 -0.061 RESID 27 (G): C 173.380 173.380 173.944 -0.564 RESID 27 (G): CA 44.632 44.632 45.004 -0.372 RESID 27 (G): H 8.434 8.434 8.310 0.124 RESID 28 (G): N 106.478 106.478 107.428 -0.950 RESID 28 (G): C 172.572 172.572 174.548 -1.976 RESID 28 (G): CA 43.697 43.697 44.377 -0.680 RESID 28 (G): H 7.948 7.948 8.083 -0.135 RESID 29 (K): N 120.742 120.742 118.465 2.277 RESID 29 (K): HA 4.615 4.615 4.550 0.065 RESID 29 (K): C 177.173 177.173 175.576 1.597 RESID 29 (K): CA 57.951 57.951 56.884 1.067 RESID 29 (K): CB 33.835 33.835 33.870 -0.035 RESID 29 (K): H 10.077 10.077 8.587 1.490 RESID 30 (E): N 121.578 121.578 117.138 4.440 RESID 30 (E): HA 4.197 4.197 4.413 -0.216 RESID 30 (E): C 173.541 173.541 173.560 -0.019 RESID 30 (E): CA 55.980 55.980 55.467 0.513 RESID 30 (E): CB 32.473 32.473 31.472 1.001 RESID 30 (E): H 8.810 8.810 7.785 1.025 RESID 31 (V): N 124.182 124.182 122.392 1.790 RESID 31 (V): HA 4.540 4.540 4.651 -0.111 RESID 31 (V): C 173.552 173.552 174.236 -0.684 RESID 31 (V): CA 61.235 61.235 60.323 0.912 RESID 31 (V): CB 35.261 35.261 33.456 1.805 RESID 31 (V): H 7.704 7.704 8.263 -0.559 RESID 32 (F): N 123.930 123.930 124.521 -0.591 RESID 32 (F): HA 5.567 5.567 5.381 0.186 RESID 32 (F): C 174.872 174.872 174.380 0.492 RESID 32 (F): CA 54.985 54.985 56.436 -1.451 RESID 32 (F): CB 44.349 44.349 43.919 0.430 RESID 32 (F): H 8.856 8.856 8.133 0.723 RESID 33 (I): N 116.493 116.493 121.574 -5.081 RESID 33 (I): HA 5.480 5.480 5.611 -0.131 RESID 33 (I): C 174.067 174.067 174.244 -0.177 RESID 33 (I): CA 59.509 59.509 59.180 0.329 RESID 33 (I): CB 43.294 43.294 41.752 1.542 RESID 33 (I): H 9.316 9.316 9.201 0.115 RESID 34 (S): N 116.962 116.962 122.279 -5.317 RESID 34 (S): HA 4.496 4.496 4.825 -0.329 RESID 34 (S): C 170.691 170.691 172.375 -1.684 RESID 34 (S): CA 57.343 57.343 57.456 -0.113 RESID 34 (S): CB 67.249 67.249 66.455 0.794 RESID 34 (S): H 8.518 8.518 8.535 -0.017 RESID 35 (G): N 106.806 106.806 108.080 -1.274 RESID 35 (G): C 172.451 172.451 172.044 0.407 RESID 35 (G): CA 45.061 45.061 43.356 1.705 RESID 35 (G): H 7.200 7.200 6.919 0.281 RESID 36 (S): N 115.550 115.550 116.115 -0.565 RESID 36 (S): HA 3.388 3.388 4.277 -0.889 RESID 36 (S): C 177.094 177.094 176.822 0.272 RESID 36 (S): CA 60.882 60.882 59.637 1.245 RESID 36 (S): CB 61.978 61.978 63.447 -1.469 RESID 36 (S): H 8.952 8.952 7.894 1.058 RESID 37 (F): N 118.633 118.633 116.923 1.710 RESID 37 (F): HA 4.461 4.461 4.286 0.175 RESID 37 (F): C 175.254 175.254 175.638 -0.384 RESID 37 (F): CA 56.756 56.756 58.495 -1.739 RESID 37 (F): CB 37.763 37.763 37.804 -0.042 RESID 37 (F): H 6.475 6.475 8.038 -1.563 RESID 38 (N): N 119.885 119.885 116.150 3.735 RESID 38 (N): HA 4.940 4.940 4.684 0.256 RESID 38 (N): C 175.954 175.954 175.014 0.940 RESID 38 (N): CA 51.281 51.281 51.765 -0.484 RESID 38 (N): CB 37.201 37.201 39.794 -2.593 RESID 38 (N): H 6.610 6.610 6.964 -0.354 RESID 39 (N): N 117.264 117.264 118.311 -1.047 RESID 39 (N): HA 4.310 4.310 4.457 -0.147 RESID 39 (N): C 173.171 173.171 174.724 -1.553 RESID 39 (N): CA 54.788 54.788 54.387 0.401 RESID 39 (N): CB 36.994 36.994 36.981 0.013 RESID 39 (N): H 7.822 7.822 7.922 -0.100 RESID 40 (W): N 113.463 113.463 112.248 1.215 RESID 40 (W): HA 4.001 4.001 4.156 -0.155 RESID 40 (W): C 177.457 177.457 176.343 1.114 RESID 40 (W): CA 57.585 57.585 58.066 -0.481 RESID 40 (W): CB 24.787 24.787 26.520 -1.732 RESID 40 (W): H 8.300 8.300 7.629 0.671 RESID 41 (S): N 113.321 113.321 114.356 -1.035 RESID 41 (S): HA 4.216 4.216 4.653 -0.437 RESID 41 (S): C 174.913 174.913 174.220 0.693 RESID 41 (S): CA 60.460 60.460 58.964 1.496 RESID 41 (S): CB 64.591 64.591 64.240 0.351 RESID 41 (S): H 7.549 7.549 8.280 -0.731 RESID 42 (T): N 112.097 112.097 115.045 -2.948 RESID 42 (T): HA 4.576 4.576 4.392 0.184 RESID 42 (T): C 174.798 174.798 172.391 2.407 RESID 42 (T): CA 59.920 59.920 61.611 -1.691 RESID 42 (T): CB 71.457 71.457 69.892 1.565 RESID 42 (T): H 7.088 7.088 7.753 -0.665 RESID 43 (K): N 122.104 122.104 126.565 -4.461 RESID 43 (K): HA 4.672 4.672 5.028 -0.356 RESID 43 (K): C 174.839 174.839 176.359 -1.520 RESID 43 (K): CA 55.293 55.293 54.853 0.440 RESID 43 (K): CB 33.338 33.338 33.577 -0.238 RESID 43 (K): H 8.466 8.466 8.305 0.161 RESID 44 (I): N 128.655 128.655 126.564 2.091 RESID 44 (I): HA 4.628 4.628 4.545 0.083 RESID 44 (I): CA 58.572 58.572 58.255 0.317 RESID 44 (I): CB 40.104 40.104 38.647 1.457 RESID 44 (I): H 9.596 9.596 9.098 0.498 RESID 45 (P): HA 4.305 4.305 4.436 -0.131 RESID 45 (P): C 174.315 174.315 176.114 -1.799 RESID 45 (P): CA 62.731 62.731 62.553 0.178 RESID 45 (P): CB 32.246 32.246 32.333 -0.087 RESID 46 (L): N 122.198 122.198 125.093 -2.895 RESID 46 (L): HA 4.513 4.513 4.536 -0.023 RESID 46 (L): CA 55.553 55.553 53.956 1.597 RESID 46 (L): CB 42.810 42.810 43.020 -0.210 RESID 46 (L): H 8.157 8.157 7.529 0.628 RESID 47 (I): HA 4.350 4.350 3.863 0.487 RESID 47 (I): C 175.903 175.903 176.041 -0.138 RESID 47 (I): CA 59.414 59.414 61.121 -1.707 RESID 47 (I): CB 39.396 39.396 36.639 2.757 RESID 48 (K): N 128.033 128.033 129.193 -1.160 RESID 48 (K): HA 3.906 3.906 4.004 -0.098 RESID 48 (K): C 176.252 176.252 175.668 0.584 RESID 48 (K): CA 56.702 56.702 57.032 -0.330 RESID 48 (K): CB 32.596 32.596 32.487 0.109 RESID 48 (K): H 8.661 8.661 8.367 0.294 RESID 49 (S): N 122.194 122.194 118.990 3.204 RESID 49 (S): HA 4.367 4.367 4.513 -0.146 RESID 49 (S): CA 56.282 56.282 55.944 0.339 RESID 49 (S): CB 62.849 62.849 64.879 -2.030 RESID 49 (S): H 8.638 8.638 8.083 0.555 RESID 50 (H): HA 4.042 4.042 4.307 -0.265 RESID 50 (H): CA 57.984 57.984 57.724 0.260 RESID 50 (H): CB 27.897 27.897 29.832 -1.935 RESID 51 (N): HA 4.715 4.715 4.601 0.114 RESID 51 (N): C 174.091 174.091 174.293 -0.202 RESID 51 (N): CA 53.776 53.776 54.310 -0.534 RESID 51 (N): CB 39.134 39.134 39.530 -0.396 RESID 52 (D): N 119.149 119.149 115.456 3.693 RESID 52 (D): HA 4.962 4.962 4.416 0.546 RESID 52 (D): C 174.069 174.069 173.861 0.208 RESID 52 (D): CA 53.544 53.544 53.266 0.278 RESID 52 (D): CB 43.556 43.556 42.038 1.518 RESID 52 (D): H 8.031 8.031 7.410 0.621 RESID 53 (F): N 118.169 118.169 117.355 0.814 RESID 53 (F): HA 5.150 5.150 4.718 0.432 RESID 53 (F): C 175.583 175.583 175.918 -0.335 RESID 53 (F): CA 57.372 57.372 58.177 -0.805 RESID 53 (F): CB 41.891 41.891 40.164 1.727 RESID 53 (F): H 8.534 8.534 8.546 -0.012 RESID 54 (V): N 118.983 118.983 114.166 4.817 RESID 54 (V): HA 5.325 5.325 4.732 0.593 RESID 54 (V): CA 60.134 60.134 59.939 0.195 RESID 54 (V): CB 36.749 36.749 36.177 0.572 RESID 54 (V): H 9.324 9.324 8.083 1.241 RESID 55 (A): HA 4.707 4.707 4.833 -0.126 RESID 55 (A): C 174.786 174.786 175.616 -0.830 RESID 55 (A): CA 50.887 50.887 50.441 0.446 RESID 55 (A): CB 21.688 21.688 22.202 -0.514 RESID 56 (I): N 120.457 120.457 120.573 -0.116 RESID 56 (I): HA 4.552 4.552 4.332 0.220 RESID 56 (I): C 175.419 175.419 174.355 1.064 RESID 56 (I): CA 60.922 60.922 59.661 1.261 RESID 56 (I): CB 38.491 38.491 38.301 0.190 RESID 56 (I): H 8.239 8.239 8.342 -0.103 RESID 57 (L): N 127.392 127.392 122.325 5.067 RESID 57 (L): HA 4.506 4.506 4.637 -0.131 RESID 57 (L): C 175.108 175.108 174.846 0.262 RESID 57 (L): CA 52.742 52.742 52.921 -0.179 RESID 57 (L): CB 45.170 45.170 44.893 0.277 RESID 57 (L): H 8.828 8.828 7.693 1.135 RESID 58 (D): N 124.255 124.255 122.980 1.275 RESID 58 (D): HA 4.628 4.628 4.741 -0.113 RESID 58 (D): C 175.066 175.066 176.166 -1.100 RESID 58 (D): CA 52.941 52.941 54.853 -1.912 RESID 58 (D): CB 39.707 39.707 40.091 -0.384 RESID 58 (D): H 8.571 8.571 8.295 0.276 RESID 59 (L): N 124.092 124.092 126.036 -1.944 RESID 59 (L): HA 4.535 4.535 4.702 -0.167 RESID 59 (L): CA 50.873 50.873 51.494 -0.621 RESID 59 (L): CB 43.034 43.034 43.620 -0.586 RESID 59 (L): H 7.681 7.681 7.912 -0.231 RESID 60 (P): HA 4.601 4.601 4.504 0.097 RESID 60 (P): C 175.599 175.599 176.072 -0.473 RESID 60 (P): CA 61.482 61.482 62.123 -0.641 RESID 60 (P): CB 32.668 32.668 32.651 0.017 RESID 61 (E): N 119.164 119.164 121.807 -2.643 RESID 61 (E): HA 3.859 3.859 3.984 -0.125 RESID 61 (E): C 176.121 176.121 176.050 0.071 RESID 61 (E): CA 57.458 57.458 57.743 -0.285 RESID 61 (E): CB 30.249 30.249 29.350 0.899 RESID 61 (E): H 8.500 8.500 8.552 -0.052 RESID 62 (G): N 111.529 111.529 115.138 -3.609 RESID 62 (G): C 171.313 171.313 171.619 -0.306 RESID 62 (G): CA 43.469 43.469 44.974 -1.505 RESID 62 (G): H 8.845 8.845 8.508 0.337 RESID 63 (E): N 119.100 119.100 122.114 -3.014 RESID 63 (E): HA 4.782 4.782 4.866 -0.084 RESID 63 (E): C 175.530 175.530 174.839 0.691 RESID 63 (E): CA 54.978 54.978 54.630 0.348 RESID 63 (E): CB 31.383 31.383 32.030 -0.647 RESID 63 (E): H 8.015 8.015 8.271 -0.256 RESID 64 (H): N 121.786 121.786 122.414 -0.628 RESID 64 (H): HA 4.817 4.817 4.991 -0.174 RESID 64 (H): C 174.358 174.358 173.195 1.163 RESID 64 (H): CA 54.970 54.970 54.135 0.835 RESID 64 (H): CB 34.109 34.109 33.581 0.528 RESID 64 (H): H 8.830 8.830 9.170 -0.340 RESID 65 (Q): N 121.667 121.667 118.537 3.130 RESID 65 (Q): HA 5.761 5.761 4.875 0.886 RESID 65 (Q): C 175.833 175.833 174.678 1.155 RESID 65 (Q): CA 53.833 53.833 54.894 -1.061 RESID 65 (Q): CB 32.265 32.265 31.689 0.575 RESID 65 (Q): H 8.637 8.637 8.901 -0.264 RESID 66 (Y): N 116.908 116.908 120.503 -3.595 RESID 66 (Y): HA 5.175 5.175 5.378 -0.203 RESID 66 (Y): C 171.751 171.751 173.935 -2.184 RESID 66 (Y): CA 56.983 56.983 54.711 2.272 RESID 66 (Y): CB 40.730 40.730 41.587 -0.856 RESID 66 (Y): H 8.894 8.894 7.647 1.247 RESID 67 (K): N 118.307 118.307 118.018 0.289 RESID 67 (K): HA 4.633 4.633 4.707 -0.074 RESID 67 (K): C 173.317 173.317 174.980 -1.663 RESID 67 (K): CA 56.876 56.876 54.898 1.978 RESID 67 (K): CB 37.200 37.200 36.902 0.298 RESID 67 (K): H 8.927 8.927 8.445 0.482 RESID 68 (F): N 118.691 118.691 122.382 -3.691 RESID 68 (F): HA 5.531 5.531 5.192 0.339 RESID 68 (F): C 173.861 173.861 175.312 -1.451 RESID 68 (F): CA 56.948 56.948 56.434 0.513 RESID 68 (F): CB 41.272 41.272 41.014 0.258 RESID 68 (F): H 8.436 8.436 8.303 0.133 RESID 69 (F): N 125.718 125.718 124.329 1.389 RESID 69 (F): HA 4.723 4.723 4.995 -0.272 RESID 69 (F): C 174.574 174.574 173.313 1.261 RESID 69 (F): CA 55.836 55.836 56.362 -0.526 RESID 69 (F): CB 40.156 40.156 40.483 -0.327 RESID 69 (F): H 9.000 9.000 8.804 0.196 RESID 70 (V): N 126.808 126.808 125.476 1.332 RESID 70 (V): HA 4.323 4.323 4.579 -0.256 RESID 70 (V): C 175.641 175.641 175.650 -0.009 RESID 70 (V): CA 60.508 60.508 59.139 1.369 RESID 70 (V): CB 33.470 33.470 34.454 -0.984 RESID 70 (V): H 8.688 8.688 8.066 0.622 RESID 71 (D): N 128.747 128.747 125.508 3.239 RESID 71 (D): HA 4.235 4.235 4.129 0.106 RESID 71 (D): C 176.119 176.119 176.289 -0.170 RESID 71 (D): CA 55.649 55.649 55.171 0.478 RESID 71 (D): CB 39.629 39.629 38.879 0.750 RESID 71 (D): H 8.890 8.890 9.228 -0.338 RESID 72 (G): N 100.856 100.856 103.587 -2.731 RESID 72 (G): C 173.149 173.149 173.079 0.070 RESID 72 (G): CA 45.255 45.255 45.094 0.161 RESID 72 (G): H 7.437 7.437 8.348 -0.911 RESID 73 (Q): N 117.716 117.716 114.257 3.459 RESID 73 (Q): HA 4.480 4.480 4.359 0.121 RESID 73 (Q): C 173.981 173.981 173.118 0.863 RESID 73 (Q): CA 53.285 53.285 52.983 0.302 RESID 73 (Q): CB 31.910 31.910 30.722 1.188 RESID 73 (Q): H 6.923 6.923 6.618 0.305 RESID 74 (W): N 123.738 123.738 121.747 1.991 RESID 74 (W): HA 5.813 5.813 5.267 0.546 RESID 74 (W): C 177.239 177.239 177.181 0.058 RESID 74 (W): CA 56.788 56.788 57.143 -0.355 RESID 74 (W): CB 29.918 29.918 29.932 -0.014 RESID 74 (W): H 8.836 8.836 8.700 0.136 RESID 75 (V): N 121.900 121.900 119.183 2.717 RESID 75 (V): HA 4.986 4.986 4.563 0.423 RESID 75 (V): C 172.903 172.903 173.967 -1.064 RESID 75 (V): CA 60.625 60.625 59.957 0.668 RESID 75 (V): CB 36.654 36.654 35.572 1.082 RESID 75 (V): H 10.049 10.049 8.767 1.282 RESID 76 (H): N 119.400 119.400 116.004 3.396 RESID 76 (H): HA 5.578 5.578 5.218 0.360 RESID 76 (H): C 173.084 173.084 173.553 -0.469 RESID 76 (H): CA 54.260 54.260 53.901 0.359 RESID 76 (H): CB 32.807 32.807 32.899 -0.092 RESID 76 (H): H 7.758 7.758 8.301 -0.543 RESID 77 (D): N 121.057 121.057 122.087 -1.030 RESID 77 (D): HA 5.104 5.104 5.008 0.096 RESID 77 (D): CA 50.464 50.464 51.967 -1.503 RESID 77 (D): CB 42.269 42.269 42.276 -0.007 RESID 77 (D): H 10.717 10.717 9.031 1.686 RESID 78 (P): HA 4.535 4.535 4.550 -0.015 RESID 78 (P): C 177.387 177.387 177.546 -0.159 RESID 78 (P): CA 63.597 63.597 64.655 -1.058 RESID 78 (P): CB 32.326 32.326 32.625 -0.299 RESID 79 (S): N 116.058 116.058 112.269 3.789 RESID 79 (S): HA 4.477 4.477 4.433 0.044 RESID 79 (S): C 173.819 173.819 174.922 -1.103 RESID 79 (S): CA 59.369 59.369 58.802 0.567 RESID 79 (S): CB 63.875 63.875 63.367 0.507 RESID 79 (S): H 8.853 8.853 8.010 0.843 RESID 80 (E): N 122.620 122.620 120.335 2.285 RESID 80 (E): HA 4.959 4.959 4.723 0.236 RESID 80 (E): CA 53.401 53.401 53.946 -0.545 RESID 80 (E): CB 30.620 30.620 29.867 0.753 RESID 80 (E): H 7.332 7.332 7.545 -0.213 RESID 81 (P): HA 4.439 4.439 4.442 -0.003 RESID 81 (P): C 177.020 177.020 175.575 1.445 RESID 81 (P): CA 63.696 63.696 62.929 0.767 RESID 81 (P): CB 28.219 28.219 30.254 -2.035 RESID 82 (V): N 114.720 114.720 117.547 -2.827 RESID 82 (V): HA 5.467 5.467 4.853 0.614 RESID 82 (V): C 175.787 175.787 175.121 0.666 RESID 82 (V): CA 58.599 58.599 59.924 -1.325 RESID 82 (V): CB 36.758 36.758 33.987 2.771 RESID 82 (V): H 8.221 8.221 7.834 0.387 RESID 83 (V): N 117.999 117.999 122.335 -4.336 RESID 83 (V): HA 4.410 4.410 4.397 0.013 RESID 83 (V): C 173.384 173.384 174.593 -1.209 RESID 83 (V): CA 59.533 59.533 60.445 -0.912 RESID 83 (V): CB 35.305 35.305 35.968 -0.663 RESID 83 (V): H 8.898 8.898 8.804 0.094 RESID 84 (T): N 120.469 120.469 122.401 -1.932 RESID 84 (T): HA 4.751 4.751 4.377 0.374 RESID 84 (T): C 174.975 174.975 173.895 1.080 RESID 84 (T): CA 61.446 61.446 62.910 -1.464 RESID 84 (T): CB 68.959 68.959 68.670 0.289 RESID 84 (T): H 8.309 8.309 8.376 -0.067 RESID 85 (S): N 123.544 123.544 120.560 2.984 RESID 85 (S): HA 4.533 4.533 4.274 0.259 RESID 85 (S): CA 57.027 57.027 57.965 -0.938 RESID 85 (S): CB 65.264 65.264 64.041 1.223 RESID 85 (S): H 9.137 9.137 8.376 0.761 RESID 86 (Q): HA 4.092 4.092 4.102 -0.010 RESID 86 (Q): C 176.451 176.451 175.650 0.801 RESID 86 (Q): CA 58.070 58.070 58.191 -0.121 RESID 86 (Q): CB 28.135 28.135 28.214 -0.079 RESID 87 (L): N 117.032 117.032 119.218 -2.186 RESID 87 (L): HA 4.259 4.259 4.421 -0.162 RESID 87 (L): C 177.470 177.470 177.436 0.034 RESID 87 (L): CA 54.650 54.650 54.334 0.316 RESID 87 (L): CB 41.676 41.676 40.114 1.562 RESID 87 (L): H 7.692 7.692 7.443 0.249 RESID 88 (G): N 107.770 107.770 107.610 0.160 RESID 88 (G): C 174.029 174.029 173.860 0.169 RESID 88 (G): CA 45.262 45.262 45.763 -0.501 RESID 88 (G): H 7.932 7.932 7.885 0.047 RESID 89 (T): N 112.596 112.596 111.167 1.429 RESID 89 (T): HA 4.259 4.259 4.583 -0.324 RESID 89 (T): C 172.837 172.837 174.342 -1.505 RESID 89 (T): CA 60.743 60.743 59.632 1.111 RESID 89 (T): CB 69.845 69.845 70.464 -0.619 RESID 89 (T): H 7.148 7.148 7.386 -0.238 RESID 90 (I): N 123.927 123.927 125.508 -1.581 RESID 90 (I): HA 4.410 4.410 4.180 0.230 RESID 90 (I): C 175.007 175.007 175.495 -0.488 RESID 90 (I): CA 60.551 60.551 61.091 -0.540 RESID 90 (I): CB 38.935 38.935 37.178 1.757 RESID 90 (I): H 8.514 8.514 8.797 -0.283 RESID 91 (N): N 123.450 123.450 120.712 2.738 RESID 91 (N): HA 5.287 5.287 4.875 0.412 RESID 91 (N): C 175.916 175.916 173.506 2.410 RESID 91 (N): CA 50.976 50.976 51.948 -0.972 RESID 91 (N): CB 42.176 42.176 41.257 0.919 RESID 91 (N): H 8.497 8.497 8.709 -0.212 RESID 92 (N): N 115.675 115.675 117.197 -1.522 RESID 92 (N): HA 5.611 5.611 4.706 0.905 RESID 92 (N): C 173.765 173.765 173.741 0.024 RESID 92 (N): CA 54.812 54.812 53.875 0.937 RESID 92 (N): CB 41.743 41.743 38.980 2.763 RESID 92 (N): H 8.721 8.721 8.473 0.248 RESID 93 (L): N 120.001 120.001 119.997 0.004 RESID 93 (L): HA 5.337 5.337 4.793 0.544 RESID 93 (L): C 175.864 175.864 175.156 0.708 RESID 93 (L): CA 53.522 53.522 53.895 -0.373 RESID 93 (L): CB 47.123 47.123 45.614 1.508 RESID 93 (L): H 7.661 7.661 7.679 -0.018 RESID 94 (I): N 124.682 124.682 125.482 -0.800 RESID 94 (I): HA 4.847 4.847 4.514 0.333 RESID 94 (I): C 172.078 172.078 173.245 -1.167 RESID 94 (I): CA 59.351 59.351 60.023 -0.672 RESID 94 (I): CB 42.091 42.091 42.514 -0.423 RESID 94 (I): H 9.282 9.282 9.190 0.092 RESID 95 (H): N 126.782 126.782 126.318 0.464 RESID 95 (H): HA 5.110 5.110 5.174 -0.064 RESID 95 (H): C 174.655 174.655 174.776 -0.121 RESID 95 (H): CA 54.334 54.334 54.428 -0.094 RESID 95 (H): CB 31.399 31.399 30.862 0.537 RESID 95 (H): H 8.690 8.690 8.608 0.082 RESID 96 (V): N 128.616 128.616 124.507 4.109 RESID 96 (V): HA 4.115 4.115 4.326 -0.211 RESID 96 (V): C 175.515 175.515 175.384 0.131 RESID 96 (V): CA 62.502 62.502 61.779 0.723 RESID 96 (V): CB 32.332 32.332 33.472 -1.140 RESID 96 (V): H 9.082 9.082 8.903 0.179 RESID 97 (K): N 128.692 128.692 125.901 2.791 RESID 97 (K): HA 4.550 4.550 4.534 0.016 RESID 97 (K): C 176.019 176.019 176.227 -0.208 RESID 97 (K): CA 55.091 55.091 53.903 1.188 RESID 97 (K): CB 34.588 34.588 34.101 0.487 RESID 97 (K): H 8.708 8.708 8.485 0.223 RESID 98 (K): N 122.635 122.635 120.800 1.835 RESID 98 (K): HA 4.122 4.122 4.410 -0.288 RESID 98 (K): C 176.947 176.947 176.568 0.379 RESID 98 (K): CA 57.232 57.232 55.966 1.266 RESID 98 (K): CB 32.849 32.849 33.341 -0.492 RESID 98 (K): H 8.717 8.717 8.344 0.373 RESID 99 (S): N 116.737 116.737 115.812 0.925 RESID 99 (S): HA 4.357 4.357 4.659 -0.302 RESID 99 (S): C 174.335 174.335 174.282 0.053 RESID 99 (S): CA 58.240 58.240 58.811 -0.571 RESID 99 (S): CB 63.664 63.664 63.750 -0.086 RESID 99 (S): H 8.393 8.393 8.664 -0.271 RESID 100 (D): N 122.287 122.287 120.270 2.017 RESID 100 (D): HA 4.526 4.526 4.708 -0.182 RESID 100 (D): C 175.823 175.823 176.441 -0.618 RESID 100 (D): CA 54.813 54.813 54.739 0.074 RESID 100 (D): CB 40.938 40.938 41.255 -0.317 RESID 100 (D): H 8.288 8.288 8.338 -0.050 RESID 101 (F): N 118.668 118.668 119.271 -0.603 RESID 101 (F): HA 4.575 4.575 4.176 0.399 RESID 101 (F): C 175.279 175.279 176.555 -1.276 RESID 101 (F): CA 57.462 57.462 60.432 -2.970 RESID 101 (F): CB 39.557 39.557 39.620 -0.063 RESID 101 (F): H 7.923 7.923 7.858 0.065 RESID 102 (E): N 122.081 122.081 117.435 4.646 RESID 102 (E): HA 4.180 4.180 4.067 0.113 RESID 102 (E): C 175.388 175.388 176.108 -0.720 RESID 102 (E): CA 56.308 56.308 57.672 -1.364 RESID 102 (E): CB 30.585 30.585 29.968 0.617 RESID 102 (E): H 8.138 8.138 8.613 -0.475 RESID 103 (V): N 120.545 120.545 120.195 0.350 RESID 103 (V): HA 4.024 4.024 3.817 0.207 RESID 103 (V): C 175.359 175.359 175.405 -0.046 RESID 103 (V): CA 61.673 61.673 62.717 -1.044 RESID 103 (V): CB 33.098 33.098 31.870 1.228 RESID 103 (V): H 7.934 7.934 7.555 0.379 RESID 104 (F): N 124.359 124.359 123.918 0.441 RESID 104 (F): HA 4.695 4.695 4.637 0.058 RESID 104 (F): C 174.530 174.530 176.415 -1.885 RESID 104 (F): CA 57.140 57.140 59.085 -1.945 RESID 104 (F): CB 39.964 39.964 39.574 0.390 RESID 104 (F): H 8.340 8.340 8.496 -0.156 N HA C CA CB H RESID 3 (M): -0.919 -0.314 0.583 -0.024 -2.258 0.101 RESID 4 (G): -0.603 ----- 0.067 0.744 ----- -0.171 RESID 5 (I): -1.709 -0.073 0.614 0.148 -0.085 -0.020 RESID 6 (R): -1.846 -0.107 -1.041 0.185 0.278 -0.154 RESID 7 (N): 4.472 -0.483 1.068 1.796 1.095 -0.406 RESID 8 (S): 6.538 ----- 0.084 1.406 -0.617 0.039 RESID 9 (D): 1.683 -0.133 0.415 -0.448 -0.387 -0.178 RESID 10 (S): 1.262 -0.130 1.849 0.678 -1.219 0.327 RESID 11 (V): 1.809 -0.268 1.372 -0.049 -1.195 -0.289 RESID 12 (K): 2.684 ----- ----- ----- ----- -0.009 RESID 13 (P): ----- 0.092 0.199 -0.821 0.299 ----- RESID 14 (T): 2.368 -0.221 0.396 1.516 -1.077 0.695 RESID 15 (Q): 2.968 -0.020 -0.443 -0.055 -0.438 -0.154 RESID 16 (Q): 1.648 0.057 0.162 -0.579 0.988 0.022 RESID 17 (A): -0.476 -0.160 0.788 -0.246 -0.932 0.021 RESID 18 (R): 1.405 -0.019 ----- -0.731 -0.265 -0.056 RESID 19 (P): ----- 0.007 -0.043 0.454 -0.120 ----- RESID 20 (T): 8.284 -0.045 -2.016 1.980 1.097 0.824 RESID 21 (V): 0.180 0.406 0.562 -0.597 0.409 0.301 RESID 22 (I): 2.827 -0.246 -0.735 -1.134 -2.824 0.756 RESID 23 (R): 0.305 0.511 -0.427 -1.316 2.807 -0.114 RESID 24 (W): -5.705 -0.161 3.177 -0.135 -0.083 0.152 RESID 25 (S): 2.155 0.176 ----- 1.179 -0.023 0.829 RESID 26 (E): ----- -0.204 -0.165 -1.285 -1.603 ----- RESID 27 (G): -0.061 ----- -0.564 -0.372 ----- 0.124 RESID 28 (G): -0.950 ----- -1.976 -0.680 ----- -0.135 RESID 29 (K): 2.277 0.065 1.597 1.067 -0.035 1.490 RESID 30 (E): 4.440 -0.216 -0.019 0.513 1.001 1.025 RESID 31 (V): 1.790 -0.111 -0.684 0.912 1.805 -0.559 RESID 32 (F): -0.591 0.186 0.492 -1.451 0.430 0.723 RESID 33 (I): -5.081 -0.131 -0.177 0.329 1.542 0.115 RESID 34 (S): -5.317 -0.329 -1.684 -0.113 0.794 -0.017 RESID 35 (G): -1.274 ----- 0.407 1.705 ----- 0.281 RESID 36 (S): -0.565 -0.889 0.272 1.245 -1.469 1.058 RESID 37 (F): 1.710 0.175 -0.384 -1.739 -0.042 -1.563 RESID 38 (N): 3.735 0.256 0.940 -0.484 -2.593 -0.354 RESID 39 (N): -1.047 -0.147 -1.553 0.401 0.013 -0.100 RESID 40 (W): 1.215 -0.155 1.114 -0.481 -1.732 0.671 RESID 41 (S): -1.035 -0.437 0.693 1.496 0.351 -0.731 RESID 42 (T): -2.948 0.184 2.407 -1.691 1.565 -0.665 RESID 43 (K): -4.461 -0.356 -1.520 0.440 -0.238 0.161 RESID 44 (I): 2.091 0.083 ----- 0.317 1.457 0.498 RESID 45 (P): ----- -0.131 -1.799 0.178 -0.087 ----- RESID 46 (L): -2.895 -0.023 ----- 1.597 -0.210 0.628 RESID 47 (I): ----- 0.487 -0.138 -1.707 2.757 ----- RESID 48 (K): -1.160 -0.098 0.584 -0.330 0.109 0.294 RESID 49 (S): 3.204 -0.146 ----- 0.339 -2.030 0.555 RESID 50 (H): ----- -0.265 ----- 0.260 -1.935 ----- RESID 51 (N): ----- 0.114 -0.202 -0.534 -0.396 ----- RESID 52 (D): 3.693 0.546 0.208 0.278 1.518 0.621 RESID 53 (F): 0.814 0.432 -0.335 -0.805 1.727 -0.012 RESID 54 (V): 4.817 0.593 ----- 0.195 0.572 1.241 RESID 55 (A): ----- -0.126 -0.830 0.446 -0.514 ----- RESID 56 (I): -0.116 0.220 1.064 1.261 0.190 -0.103 RESID 57 (L): 5.067 -0.131 0.262 -0.179 0.277 1.135 RESID 58 (D): 1.275 -0.113 -1.100 -1.912 -0.384 0.276 RESID 59 (L): -1.944 -0.167 ----- -0.621 -0.586 -0.231 RESID 60 (P): ----- 0.097 -0.473 -0.641 0.017 ----- RESID 61 (E): -2.643 -0.125 0.071 -0.285 0.899 -0.052 RESID 62 (G): -3.609 ----- -0.306 -1.505 ----- 0.337 RESID 63 (E): -3.014 -0.084 0.691 0.348 -0.647 -0.256 RESID 64 (H): -0.628 -0.174 1.163 0.835 0.528 -0.340 RESID 65 (Q): 3.130 0.886 1.155 -1.061 0.575 -0.264 RESID 66 (Y): -3.595 -0.203 -2.184 2.272 -0.856 1.247 RESID 67 (K): 0.289 -0.074 -1.663 1.978 0.298 0.482 RESID 68 (F): -3.691 0.339 -1.451 0.513 0.258 0.133 RESID 69 (F): 1.389 -0.272 1.261 -0.526 -0.327 0.196 RESID 70 (V): 1.332 -0.256 -0.009 1.369 -0.984 0.622 RESID 71 (D): 3.239 0.106 -0.170 0.478 0.750 -0.338 RESID 72 (G): -2.731 ----- 0.070 0.161 ----- -0.911 RESID 73 (Q): 3.459 0.121 0.863 0.302 1.188 0.305 RESID 74 (W): 1.991 0.546 0.058 -0.355 -0.014 0.136 RESID 75 (V): 2.717 0.423 -1.064 0.668 1.082 1.282 RESID 76 (H): 3.396 0.360 -0.469 0.359 -0.092 -0.543 RESID 77 (D): -1.030 0.096 ----- -1.503 -0.007 1.686 RESID 78 (P): ----- -0.015 -0.159 -1.058 -0.299 ----- RESID 79 (S): 3.789 0.044 -1.103 0.567 0.507 0.843 RESID 80 (E): 2.285 0.236 ----- -0.545 0.753 -0.213 RESID 81 (P): ----- -0.003 1.445 0.767 -2.035 ----- RESID 82 (V): -2.827 0.614 0.666 -1.325 2.771 0.387 RESID 83 (V): -4.336 0.013 -1.209 -0.912 -0.663 0.094 RESID 84 (T): -1.932 0.374 1.080 -1.464 0.289 -0.067 RESID 85 (S): 2.984 0.259 ----- -0.938 1.223 0.761 RESID 86 (Q): ----- -0.010 0.801 -0.121 -0.079 ----- RESID 87 (L): -2.186 -0.162 0.034 0.316 1.562 0.249 RESID 88 (G): 0.160 ----- 0.169 -0.501 ----- 0.047 RESID 89 (T): 1.429 -0.324 -1.505 1.111 -0.619 -0.238 RESID 90 (I): -1.581 0.230 -0.488 -0.540 1.757 -0.283 RESID 91 (N): 2.738 0.412 2.410 -0.972 0.919 -0.212 RESID 92 (N): -1.522 0.905 0.024 0.937 2.763 0.248 RESID 93 (L): 0.004 0.544 0.708 -0.373 1.508 -0.018 RESID 94 (I): -0.800 0.333 -1.167 -0.672 -0.423 0.092 RESID 95 (H): 0.464 -0.064 -0.121 -0.094 0.537 0.082 RESID 96 (V): 4.109 -0.211 0.131 0.723 -1.140 0.179 RESID 97 (K): 2.791 0.016 -0.208 1.188 0.487 0.223 RESID 98 (K): 1.835 -0.288 0.379 1.266 -0.492 0.373 RESID 99 (S): 0.925 -0.302 0.053 -0.571 -0.086 -0.271 RESID 100 (D): 2.017 -0.182 -0.618 0.074 -0.317 -0.050 RESID 101 (F): -0.603 0.399 -1.276 -2.970 -0.063 0.065 RESID 102 (E): 4.646 0.113 -0.720 -1.364 0.617 -0.475 RESID 103 (V): 0.350 0.207 -0.046 -1.044 1.228 0.379 RESID 104 (F): 0.441 0.058 -1.885 -1.945 0.390 -0.156 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 91 Average Difference: -0.633 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 107 Average Difference: -0.009 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 91 Average Difference: 0.002 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 102 Average Difference: 0.038 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 95 Average Difference: -0.111 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 91 Average Difference: -0.163 +/- 0.531 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.877 6.732 RESID 2 (A): HA 4.336 4.336 5.149 -0.813 RESID 2 (A): C 177.730 177.730 177.390 0.340 RESID 2 (A): CA 52.590 52.590 52.087 0.503 RESID 2 (A): CB 19.509 19.509 20.733 -1.224 RESID 2 (A): H 8.252 8.252 8.580 -0.328 RESID 3 (M): N 119.597 119.597 119.509 0.088 RESID 3 (M): HA 4.457 4.457 4.808 -0.351 RESID 3 (M): C 176.640 176.640 176.992 -0.352 RESID 3 (M): CA 55.433 55.433 57.184 -1.751 RESID 3 (M): CB 32.141 32.141 33.545 -1.404 RESID 3 (M): H 8.526 8.526 9.007 -0.481 RESID 4 (G): N 110.104 110.104 108.864 1.240 RESID 4 (G): C 173.846 173.846 173.103 0.743 RESID 4 (G): CA 45.289 45.289 44.456 0.833 RESID 4 (G): H 8.388 8.388 8.040 0.348 RESID 5 (I): N 120.177 120.177 121.038 -0.861 RESID 5 (I): HA 4.142 4.142 4.249 -0.107 RESID 5 (I): C 176.245 176.245 175.865 0.380 RESID 5 (I): CA 60.706 60.706 60.710 -0.004 RESID 5 (I): CB 38.686 38.686 37.173 1.513 RESID 5 (I): H 7.995 7.995 8.299 -0.304 RESID 6 (R): N 125.295 125.295 126.354 -1.059 RESID 6 (R): HA 4.347 4.347 4.595 -0.248 RESID 6 (R): C 174.908 174.908 175.522 -0.614 RESID 6 (R): CA 55.812 55.812 55.926 -0.114 RESID 6 (R): CB 30.829 30.829 30.604 0.225 RESID 6 (R): H 8.451 8.451 8.657 -0.206 RESID 7 (N): N 125.979 125.979 118.600 7.379 RESID 7 (N): HA 4.483 4.483 4.720 -0.237 RESID 7 (N): C 175.993 175.993 174.991 1.002 RESID 7 (N): CA 54.699 54.699 53.046 1.653 RESID 7 (N): CB 40.744 40.744 38.593 2.151 RESID 7 (N): H 8.072 8.072 8.096 -0.024 RESID 8 (S): N 120.939 120.939 114.240 6.699 RESID 8 (S): C 174.402 174.402 173.492 0.910 RESID 8 (S): CA 58.678 58.678 59.076 -0.398 RESID 8 (S): CB 63.735 63.735 61.806 1.929 RESID 8 (S): H 8.363 8.363 8.432 -0.069 RESID 9 (D): N 122.169 122.169 121.626 0.543 RESID 9 (D): HA 4.612 4.612 4.673 -0.061 RESID 9 (D): C 176.302 176.302 176.940 -0.638 RESID 9 (D): CA 54.667 54.667 54.821 -0.154 RESID 9 (D): CB 41.092 41.092 41.623 -0.531 RESID 9 (D): H 8.334 8.334 8.353 -0.019 RESID 10 (S): N 115.330 115.330 115.268 0.062 RESID 10 (S): HA 4.408 4.408 4.469 -0.061 RESID 10 (S): C 174.338 174.338 174.227 0.111 RESID 10 (S): CA 58.421 58.421 58.384 0.037 RESID 10 (S): CB 63.749 63.749 63.873 -0.124 RESID 10 (S): H 8.130 8.130 8.139 -0.009 RESID 11 (V): N 121.719 121.719 122.903 -1.184 RESID 11 (V): HA 4.088 4.088 4.305 -0.217 RESID 11 (V): C 175.837 175.837 175.099 0.738 RESID 11 (V): CA 61.972 61.972 61.415 0.557 RESID 11 (V): CB 32.508 32.508 34.035 -1.527 RESID 11 (V): H 8.040 8.040 8.300 -0.260 RESID 12 (K): N 126.544 126.544 124.861 1.683 RESID 12 (K): H 8.349 8.349 8.477 -0.128 RESID 13 (P): HA 4.459 4.459 4.395 0.064 RESID 13 (P): C 177.038 177.038 177.154 -0.116 RESID 13 (P): CA 62.868 62.868 63.538 -0.671 RESID 13 (P): CB 32.182 32.182 31.968 0.214 RESID 14 (T): N 114.515 114.515 115.845 -1.330 RESID 14 (T): HA 4.255 4.255 4.134 0.121 RESID 14 (T): C 174.477 174.477 174.665 -0.188 RESID 14 (T): CA 61.813 61.813 62.722 -0.909 RESID 14 (T): CB 69.675 69.675 69.601 0.074 RESID 14 (T): H 8.234 8.234 7.870 0.364 RESID 15 (Q): N 122.586 122.586 120.445 2.141 RESID 15 (Q): HA 4.346 4.346 4.179 0.167 RESID 15 (Q): C 175.452 175.452 175.947 -0.495 RESID 15 (Q): CA 55.562 55.562 56.648 -1.086 RESID 15 (Q): CB 29.535 29.535 29.267 0.268 RESID 15 (Q): H 8.380 8.380 8.431 -0.051 RESID 16 (Q): N 122.137 122.137 119.302 2.835 RESID 16 (Q): HA 4.260 4.260 4.470 -0.210 RESID 16 (Q): C 175.050 175.050 174.845 0.205 RESID 16 (Q): CA 55.542 55.542 55.172 0.369 RESID 16 (Q): CB 29.726 29.726 29.693 0.033 RESID 16 (Q): H 8.457 8.457 8.592 -0.135 RESID 17 (A): N 125.292 125.292 122.050 3.242 RESID 17 (A): HA 4.311 4.311 4.451 -0.140 RESID 17 (A): C 176.628 176.628 175.968 0.660 RESID 17 (A): CA 51.712 51.712 51.838 -0.126 RESID 17 (A): CB 19.967 19.967 20.900 -0.933 RESID 17 (A): H 8.323 8.323 8.249 0.074 RESID 18 (R): N 122.106 122.106 120.822 1.284 RESID 18 (R): HA 4.621 4.621 4.707 -0.086 RESID 18 (R): CA 53.226 53.226 53.485 -0.259 RESID 18 (R): CB 30.775 30.775 30.762 0.013 RESID 18 (R): H 8.591 8.591 8.701 -0.110 RESID 19 (P): HA 4.584 4.584 4.471 0.113 RESID 19 (P): C 176.098 176.098 176.277 -0.179 RESID 19 (P): CA 62.961 62.961 62.491 0.470 RESID 19 (P): CB 32.145 32.145 32.260 -0.114 RESID 20 (T): N 121.694 121.694 113.366 8.328 RESID 20 (T): HA 4.228 4.228 4.304 -0.076 RESID 20 (T): C 172.413 172.413 174.467 -2.054 RESID 20 (T): CA 62.891 62.891 60.436 2.455 RESID 20 (T): CB 71.036 71.036 69.873 1.163 RESID 20 (T): H 9.046 9.046 8.190 0.856 RESID 21 (V): N 127.141 127.141 125.668 1.473 RESID 21 (V): HA 4.547 4.547 4.202 0.345 RESID 21 (V): C 175.345 175.345 174.835 0.510 RESID 21 (V): CA 61.780 61.780 62.005 -0.225 RESID 21 (V): CB 32.259 32.259 31.740 0.519 RESID 21 (V): H 8.572 8.572 8.298 0.274 RESID 22 (I): N 130.341 130.341 127.416 2.925 RESID 22 (I): HA 4.293 4.293 4.480 -0.187 RESID 22 (I): C 173.794 173.794 174.251 -0.457 RESID 22 (I): CA 59.451 59.451 60.575 -1.124 RESID 22 (I): CB 39.664 39.664 42.357 -2.693 RESID 22 (I): H 8.913 8.913 8.170 0.743 RESID 23 (R): N 125.596 125.596 125.531 0.065 RESID 23 (R): HA 5.509 5.509 5.111 0.398 RESID 23 (R): C 174.125 174.125 174.442 -0.317 RESID 23 (R): CA 54.005 54.005 55.106 -1.101 RESID 23 (R): CB 34.584 34.584 32.001 2.583 RESID 23 (R): H 8.595 8.595 8.867 -0.272 RESID 24 (W): N 123.124 123.124 128.642 -5.518 RESID 24 (W): HA 4.787 4.787 4.944 -0.157 RESID 24 (W): C 177.208 177.208 174.096 3.112 RESID 24 (W): CA 55.974 55.974 56.179 -0.205 RESID 24 (W): CB 32.407 32.407 32.219 0.188 RESID 24 (W): H 9.098 9.098 8.673 0.425 RESID 25 (S): N 123.623 123.623 120.435 3.188 RESID 25 (S): HA 4.827 4.827 4.587 0.240 RESID 25 (S): CA 58.442 58.442 56.841 1.601 RESID 25 (S): CB 63.993 63.993 64.670 -0.677 RESID 25 (S): H 8.837 8.837 7.910 0.927 RESID 26 (E): HA 4.141 4.141 4.392 -0.251 RESID 26 (E): C 175.915 175.915 176.090 -0.175 RESID 26 (E): CA 55.264 55.264 56.591 -1.327 RESID 26 (E): CB 29.284 29.284 30.436 -1.152 RESID 27 (G): N 109.186 109.186 107.826 1.360 RESID 27 (G): C 173.380 173.380 174.708 -1.328 RESID 27 (G): CA 44.632 44.632 45.192 -0.560 RESID 27 (G): H 8.434 8.434 8.721 -0.287 RESID 28 (G): N 106.478 106.478 108.301 -1.823 RESID 28 (G): C 172.572 172.572 175.000 -2.428 RESID 28 (G): CA 43.697 43.697 44.140 -0.443 RESID 28 (G): H 7.948 7.948 8.025 -0.077 RESID 29 (K): N 120.742 120.742 117.936 2.806 RESID 29 (K): HA 4.615 4.615 4.439 0.175 RESID 29 (K): C 177.173 177.173 175.749 1.424 RESID 29 (K): CA 57.951 57.951 57.334 0.617 RESID 29 (K): CB 33.835 33.835 33.473 0.362 RESID 29 (K): H 10.077 10.077 8.487 1.590 RESID 30 (E): N 121.578 121.578 117.624 3.954 RESID 30 (E): HA 4.197 4.197 4.416 -0.219 RESID 30 (E): C 173.541 173.541 173.950 -0.409 RESID 30 (E): CA 55.980 55.980 55.183 0.797 RESID 30 (E): CB 32.473 32.473 32.024 0.449 RESID 30 (E): H 8.810 8.810 7.776 1.034 RESID 31 (V): N 124.182 124.182 122.380 1.802 RESID 31 (V): HA 4.540 4.540 4.659 -0.119 RESID 31 (V): C 173.552 173.552 174.322 -0.770 RESID 31 (V): CA 61.235 61.235 60.601 0.634 RESID 31 (V): CB 35.261 35.261 33.508 1.754 RESID 31 (V): H 7.704 7.704 8.260 -0.556 RESID 32 (F): N 123.930 123.930 124.319 -0.389 RESID 32 (F): HA 5.567 5.567 5.366 0.201 RESID 32 (F): C 174.872 174.872 174.427 0.445 RESID 32 (F): CA 54.985 54.985 56.513 -1.528 RESID 32 (F): CB 44.349 44.349 44.076 0.273 RESID 32 (F): H 8.856 8.856 8.174 0.682 RESID 33 (I): N 116.493 116.493 121.855 -5.362 RESID 33 (I): HA 5.480 5.480 5.645 -0.165 RESID 33 (I): C 174.067 174.067 174.259 -0.192 RESID 33 (I): CA 59.509 59.509 59.079 0.430 RESID 33 (I): CB 43.294 43.294 41.702 1.592 RESID 33 (I): H 9.316 9.316 9.266 0.050 RESID 34 (S): N 116.962 116.962 122.643 -5.681 RESID 34 (S): HA 4.496 4.496 4.878 -0.382 RESID 34 (S): C 170.691 170.691 172.601 -1.910 RESID 34 (S): CA 57.343 57.343 57.407 -0.064 RESID 34 (S): CB 67.249 67.249 66.683 0.566 RESID 34 (S): H 8.518 8.518 8.471 0.047 RESID 35 (G): N 106.806 106.806 107.905 -1.099 RESID 35 (G): C 172.451 172.451 172.173 0.278 RESID 35 (G): CA 45.061 45.061 43.107 1.954 RESID 35 (G): H 7.200 7.200 6.774 0.426 RESID 36 (S): N 115.550 115.550 116.562 -1.012 RESID 36 (S): HA 3.388 3.388 4.278 -0.890 RESID 36 (S): C 177.094 177.094 176.808 0.286 RESID 36 (S): CA 60.882 60.882 60.501 0.381 RESID 36 (S): CB 61.978 61.978 63.381 -1.403 RESID 36 (S): H 8.952 8.952 7.952 1.000 RESID 37 (F): N 118.633 118.633 116.789 1.844 RESID 37 (F): HA 4.461 4.461 4.292 0.169 RESID 37 (F): C 175.254 175.254 175.581 -0.327 RESID 37 (F): CA 56.756 56.756 58.380 -1.624 RESID 37 (F): CB 37.763 37.763 37.971 -0.208 RESID 37 (F): H 6.475 6.475 8.075 -1.600 RESID 38 (N): N 119.885 119.885 116.198 3.687 RESID 38 (N): HA 4.940 4.940 4.682 0.258 RESID 38 (N): C 175.954 175.954 174.970 0.984 RESID 38 (N): CA 51.281 51.281 51.783 -0.503 RESID 38 (N): CB 37.201 37.201 39.752 -2.551 RESID 38 (N): H 6.610 6.610 6.998 -0.388 RESID 39 (N): N 117.264 117.264 118.442 -1.178 RESID 39 (N): HA 4.310 4.310 4.474 -0.164 RESID 39 (N): C 173.171 173.171 174.860 -1.689 RESID 39 (N): CA 54.788 54.788 54.444 0.344 RESID 39 (N): CB 36.994 36.994 37.167 -0.173 RESID 39 (N): H 7.822 7.822 7.853 -0.031 RESID 40 (W): N 113.463 113.463 113.477 -0.014 RESID 40 (W): HA 4.001 4.001 4.152 -0.151 RESID 40 (W): C 177.457 177.457 176.516 0.941 RESID 40 (W): CA 57.585 57.585 58.195 -0.610 RESID 40 (W): CB 24.787 24.787 26.333 -1.546 RESID 40 (W): H 8.300 8.300 7.645 0.655 RESID 41 (S): N 113.321 113.321 114.723 -1.402 RESID 41 (S): HA 4.216 4.216 4.586 -0.370 RESID 41 (S): C 174.913 174.913 173.791 1.122 RESID 41 (S): CA 60.460 60.460 58.721 1.740 RESID 41 (S): CB 64.591 64.591 63.912 0.679 RESID 41 (S): H 7.549 7.549 8.392 -0.843 RESID 42 (T): N 112.097 112.097 114.862 -2.765 RESID 42 (T): HA 4.576 4.576 4.365 0.211 RESID 42 (T): C 174.798 174.798 172.468 2.330 RESID 42 (T): CA 59.920 59.920 61.920 -2.000 RESID 42 (T): CB 71.457 71.457 70.454 1.003 RESID 42 (T): H 7.088 7.088 7.786 -0.698 RESID 43 (K): N 122.104 122.104 126.112 -4.008 RESID 43 (K): HA 4.672 4.672 4.854 -0.182 RESID 43 (K): C 174.839 174.839 176.642 -1.803 RESID 43 (K): CA 55.293 55.293 54.592 0.701 RESID 43 (K): CB 33.338 33.338 33.476 -0.138 RESID 43 (K): H 8.466 8.466 8.197 0.269 RESID 44 (I): N 128.655 128.655 126.707 1.948 RESID 44 (I): HA 4.628 4.628 4.542 0.086 RESID 44 (I): CA 58.572 58.572 58.305 0.267 RESID 44 (I): CB 40.104 40.104 38.612 1.492 RESID 44 (I): H 9.596 9.596 9.059 0.537 RESID 45 (P): HA 4.305 4.305 4.386 -0.081 RESID 45 (P): C 174.315 174.315 176.064 -1.749 RESID 45 (P): CA 62.731 62.731 62.560 0.171 RESID 45 (P): CB 32.246 32.246 32.382 -0.136 RESID 46 (L): N 122.198 122.198 124.440 -2.242 RESID 46 (L): HA 4.513 4.513 4.526 -0.013 RESID 46 (L): CA 55.553 55.553 53.974 1.579 RESID 46 (L): CB 42.810 42.810 43.363 -0.553 RESID 46 (L): H 8.157 8.157 7.492 0.665 RESID 47 (I): HA 4.350 4.350 3.958 0.392 RESID 47 (I): C 175.903 175.903 176.211 -0.308 RESID 47 (I): CA 59.414 59.414 61.002 -1.588 RESID 47 (I): CB 39.396 39.396 37.389 2.007 RESID 48 (K): N 128.033 128.033 129.480 -1.447 RESID 48 (K): HA 3.906 3.906 4.017 -0.111 RESID 48 (K): C 176.252 176.252 176.081 0.171 RESID 48 (K): CA 56.702 56.702 56.744 -0.042 RESID 48 (K): CB 32.596 32.596 32.462 0.134 RESID 48 (K): H 8.661 8.661 8.430 0.231 RESID 49 (S): N 122.194 122.194 119.310 2.884 RESID 49 (S): HA 4.367 4.367 4.616 -0.249 RESID 49 (S): CA 56.282 56.282 57.001 -0.719 RESID 49 (S): CB 62.849 62.849 64.886 -2.037 RESID 49 (S): H 8.638 8.638 7.952 0.686 RESID 50 (H): HA 4.042 4.042 4.379 -0.337 RESID 50 (H): CA 57.984 57.984 58.709 -0.725 RESID 50 (H): CB 27.897 27.897 30.050 -2.153 RESID 51 (N): HA 4.715 4.715 4.724 -0.009 RESID 51 (N): C 174.091 174.091 174.746 -0.655 RESID 51 (N): CA 53.776 53.776 54.898 -1.121 RESID 51 (N): CB 39.134 39.134 39.295 -0.161 RESID 52 (D): N 119.149 119.149 114.150 4.999 RESID 52 (D): HA 4.962 4.962 4.426 0.536 RESID 52 (D): C 174.069 174.069 174.193 -0.124 RESID 52 (D): CA 53.544 53.544 53.253 0.291 RESID 52 (D): CB 43.556 43.556 41.977 1.579 RESID 52 (D): H 8.031 8.031 7.570 0.461 RESID 53 (F): N 118.169 118.169 116.689 1.480 RESID 53 (F): HA 5.150 5.150 4.979 0.171 RESID 53 (F): C 175.583 175.583 175.868 -0.285 RESID 53 (F): CA 57.372 57.372 58.176 -0.804 RESID 53 (F): CB 41.891 41.891 40.322 1.569 RESID 53 (F): H 8.534 8.534 8.343 0.191 RESID 54 (V): N 118.983 118.983 120.990 -2.007 RESID 54 (V): HA 5.325 5.325 4.555 0.770 RESID 54 (V): CA 60.134 60.134 60.626 -0.492 RESID 54 (V): CB 36.749 36.749 36.565 0.184 RESID 54 (V): H 9.324 9.324 8.262 1.062 RESID 55 (A): HA 4.707 4.707 4.829 -0.122 RESID 55 (A): C 174.786 174.786 175.598 -0.812 RESID 55 (A): CA 50.887 50.887 50.224 0.663 RESID 55 (A): CB 21.688 21.688 22.177 -0.489 RESID 56 (I): N 120.457 120.457 120.188 0.269 RESID 56 (I): HA 4.552 4.552 4.333 0.219 RESID 56 (I): C 175.419 175.419 174.376 1.043 RESID 56 (I): CA 60.922 60.922 59.622 1.300 RESID 56 (I): CB 38.491 38.491 38.609 -0.118 RESID 56 (I): H 8.239 8.239 8.336 -0.097 RESID 57 (L): N 127.392 127.392 123.312 4.080 RESID 57 (L): HA 4.506 4.506 4.690 -0.184 RESID 57 (L): C 175.108 175.108 175.167 -0.059 RESID 57 (L): CA 52.742 52.742 52.646 0.096 RESID 57 (L): CB 45.170 45.170 46.045 -0.875 RESID 57 (L): H 8.828 8.828 7.915 0.913 RESID 58 (D): N 124.255 124.255 120.652 3.603 RESID 58 (D): HA 4.628 4.628 4.731 -0.103 RESID 58 (D): C 175.066 175.066 175.618 -0.552 RESID 58 (D): CA 52.941 52.941 54.006 -1.065 RESID 58 (D): CB 39.707 39.707 40.506 -0.799 RESID 58 (D): H 8.571 8.571 8.364 0.207 RESID 59 (L): N 124.092 124.092 125.063 -0.971 RESID 59 (L): HA 4.535 4.535 4.779 -0.244 RESID 59 (L): CA 50.873 50.873 51.197 -0.324 RESID 59 (L): CB 43.034 43.034 43.304 -0.270 RESID 59 (L): H 7.681 7.681 7.979 -0.298 RESID 60 (P): HA 4.601 4.601 4.505 0.096 RESID 60 (P): C 175.599 175.599 176.032 -0.433 RESID 60 (P): CA 61.482 61.482 62.137 -0.655 RESID 60 (P): CB 32.668 32.668 32.660 0.008 RESID 61 (E): N 119.164 119.164 121.742 -2.578 RESID 61 (E): HA 3.859 3.859 3.947 -0.088 RESID 61 (E): C 176.121 176.121 175.888 0.233 RESID 61 (E): CA 57.458 57.458 57.684 -0.226 RESID 61 (E): CB 30.249 30.249 29.165 1.084 RESID 61 (E): H 8.500 8.500 8.570 -0.070 RESID 62 (G): N 111.529 111.529 115.186 -3.657 RESID 62 (G): C 171.313 171.313 171.681 -0.368 RESID 62 (G): CA 43.469 43.469 45.179 -1.710 RESID 62 (G): H 8.845 8.845 8.363 0.482 RESID 63 (E): N 119.100 119.100 122.580 -3.480 RESID 63 (E): HA 4.782 4.782 4.858 -0.076 RESID 63 (E): C 175.530 175.530 174.667 0.863 RESID 63 (E): CA 54.978 54.978 55.176 -0.198 RESID 63 (E): CB 31.383 31.383 32.681 -1.298 RESID 63 (E): H 8.015 8.015 8.308 -0.293 RESID 64 (H): N 121.786 121.786 121.329 0.457 RESID 64 (H): HA 4.817 4.817 5.034 -0.217 RESID 64 (H): C 174.358 174.358 173.278 1.080 RESID 64 (H): CA 54.970 54.970 54.505 0.465 RESID 64 (H): CB 34.109 34.109 32.996 1.113 RESID 64 (H): H 8.830 8.830 9.055 -0.225 RESID 65 (Q): N 121.667 121.667 118.187 3.480 RESID 65 (Q): HA 5.761 5.761 4.813 0.948 RESID 65 (Q): C 175.833 175.833 174.593 1.240 RESID 65 (Q): CA 53.833 53.833 55.058 -1.225 RESID 65 (Q): CB 32.265 32.265 31.483 0.781 RESID 65 (Q): H 8.637 8.637 8.923 -0.286 RESID 66 (Y): N 116.908 116.908 120.259 -3.351 RESID 66 (Y): HA 5.175 5.175 5.410 -0.235 RESID 66 (Y): C 171.751 171.751 174.034 -2.283 RESID 66 (Y): CA 56.983 56.983 54.804 2.179 RESID 66 (Y): CB 40.730 40.730 41.719 -0.989 RESID 66 (Y): H 8.894 8.894 7.609 1.284 RESID 67 (K): N 118.307 118.307 117.838 0.469 RESID 67 (K): HA 4.633 4.633 4.642 -0.009 RESID 67 (K): C 173.317 173.317 174.938 -1.621 RESID 67 (K): CA 56.876 56.876 55.163 1.712 RESID 67 (K): CB 37.200 37.200 36.755 0.445 RESID 67 (K): H 8.927 8.927 8.337 0.590 RESID 68 (F): N 118.691 118.691 122.564 -3.873 RESID 68 (F): HA 5.531 5.531 5.216 0.315 RESID 68 (F): C 173.861 173.861 175.346 -1.485 RESID 68 (F): CA 56.948 56.948 56.484 0.464 RESID 68 (F): CB 41.272 41.272 41.017 0.254 RESID 68 (F): H 8.436 8.436 8.307 0.129 RESID 69 (F): N 125.718 125.718 124.115 1.603 RESID 69 (F): HA 4.723 4.723 5.017 -0.294 RESID 69 (F): C 174.574 174.574 173.306 1.268 RESID 69 (F): CA 55.836 55.836 56.421 -0.585 RESID 69 (F): CB 40.156 40.156 40.555 -0.399 RESID 69 (F): H 9.000 9.000 8.782 0.218 RESID 70 (V): N 126.808 126.808 125.480 1.328 RESID 70 (V): HA 4.323 4.323 4.635 -0.312 RESID 70 (V): C 175.641 175.641 175.757 -0.116 RESID 70 (V): CA 60.508 60.508 58.901 1.607 RESID 70 (V): CB 33.470 33.470 34.347 -0.877 RESID 70 (V): H 8.688 8.688 7.968 0.720 RESID 71 (D): N 128.747 128.747 125.730 3.017 RESID 71 (D): HA 4.235 4.235 4.161 0.074 RESID 71 (D): C 176.119 176.119 176.084 0.035 RESID 71 (D): CA 55.649 55.649 54.969 0.680 RESID 71 (D): CB 39.629 39.629 40.329 -0.700 RESID 71 (D): H 8.890 8.890 9.202 -0.312 RESID 72 (G): N 100.856 100.856 103.778 -2.922 RESID 72 (G): C 173.149 173.149 173.163 -0.014 RESID 72 (G): CA 45.255 45.255 45.006 0.249 RESID 72 (G): H 7.437 7.437 8.174 -0.737 RESID 73 (Q): N 117.716 117.716 114.666 3.050 RESID 73 (Q): HA 4.480 4.480 4.319 0.161 RESID 73 (Q): C 173.981 173.981 173.055 0.926 RESID 73 (Q): CA 53.285 53.285 53.182 0.103 RESID 73 (Q): CB 31.910 31.910 30.721 1.189 RESID 73 (Q): H 6.923 6.923 6.632 0.291 RESID 74 (W): N 123.738 123.738 121.781 1.957 RESID 74 (W): HA 5.813 5.813 5.236 0.577 RESID 74 (W): C 177.239 177.239 177.231 0.008 RESID 74 (W): CA 56.788 56.788 56.955 -0.167 RESID 74 (W): CB 29.918 29.918 29.806 0.112 RESID 74 (W): H 8.836 8.836 8.689 0.147 RESID 75 (V): N 121.900 121.900 121.497 0.403 RESID 75 (V): HA 4.986 4.986 4.800 0.186 RESID 75 (V): C 172.903 172.903 173.959 -1.056 RESID 75 (V): CA 60.625 60.625 59.116 1.509 RESID 75 (V): CB 36.654 36.654 35.465 1.189 RESID 75 (V): H 10.049 10.049 8.824 1.225 RESID 76 (H): N 119.400 119.400 116.071 3.329 RESID 76 (H): HA 5.578 5.578 5.191 0.387 RESID 76 (H): C 173.084 173.084 173.600 -0.516 RESID 76 (H): CA 54.260 54.260 53.951 0.309 RESID 76 (H): CB 32.807 32.807 32.577 0.230 RESID 76 (H): H 7.758 7.758 8.110 -0.352 RESID 77 (D): N 121.057 121.057 123.339 -2.282 RESID 77 (D): HA 5.104 5.104 5.247 -0.143 RESID 77 (D): CA 50.464 50.464 51.971 -1.507 RESID 77 (D): CB 42.269 42.269 42.554 -0.285 RESID 77 (D): H 10.717 10.717 8.887 1.830 RESID 78 (P): HA 4.535 4.535 4.553 -0.018 RESID 78 (P): C 177.387 177.387 177.187 0.200 RESID 78 (P): CA 63.597 63.597 64.305 -0.708 RESID 78 (P): CB 32.326 32.326 32.370 -0.044 RESID 79 (S): N 116.058 116.058 113.699 2.359 RESID 79 (S): HA 4.477 4.477 4.536 -0.059 RESID 79 (S): C 173.819 173.819 174.829 -1.010 RESID 79 (S): CA 59.369 59.369 59.099 0.270 RESID 79 (S): CB 63.875 63.875 63.509 0.366 RESID 79 (S): H 8.853 8.853 8.486 0.367 RESID 80 (E): N 122.620 122.620 121.239 1.381 RESID 80 (E): HA 4.959 4.959 4.698 0.261 RESID 80 (E): CA 53.401 53.401 53.566 -0.165 RESID 80 (E): CB 30.620 30.620 30.296 0.325 RESID 80 (E): H 7.332 7.332 7.566 -0.234 RESID 81 (P): HA 4.439 4.439 4.462 -0.023 RESID 81 (P): C 177.020 177.020 175.856 1.164 RESID 81 (P): CA 63.696 63.696 63.024 0.672 RESID 81 (P): CB 28.219 28.219 30.416 -2.197 RESID 82 (V): N 114.720 114.720 118.243 -3.523 RESID 82 (V): HA 5.467 5.467 4.844 0.623 RESID 82 (V): C 175.787 175.787 174.798 0.989 RESID 82 (V): CA 58.599 58.599 59.599 -1.000 RESID 82 (V): CB 36.758 36.758 33.619 3.139 RESID 82 (V): H 8.221 8.221 7.852 0.369 RESID 83 (V): N 117.999 117.999 123.976 -5.977 RESID 83 (V): HA 4.410 4.410 4.405 0.005 RESID 83 (V): C 173.384 173.384 174.584 -1.200 RESID 83 (V): CA 59.533 59.533 59.920 -0.387 RESID 83 (V): CB 35.305 35.305 35.263 0.042 RESID 83 (V): H 8.898 8.898 8.982 -0.084 RESID 84 (T): N 120.469 120.469 122.547 -2.078 RESID 84 (T): HA 4.751 4.751 4.530 0.221 RESID 84 (T): C 174.975 174.975 174.116 0.859 RESID 84 (T): CA 61.446 61.446 62.725 -1.279 RESID 84 (T): CB 68.959 68.959 68.208 0.751 RESID 84 (T): H 8.309 8.309 8.478 -0.169 RESID 85 (S): N 123.544 123.544 121.289 2.255 RESID 85 (S): HA 4.533 4.533 4.338 0.195 RESID 85 (S): CA 57.027 57.027 57.470 -0.443 RESID 85 (S): CB 65.264 65.264 64.401 0.863 RESID 85 (S): H 9.137 9.137 8.605 0.532 RESID 86 (Q): HA 4.092 4.092 4.145 -0.053 RESID 86 (Q): C 176.451 176.451 176.110 0.341 RESID 86 (Q): CA 58.070 58.070 58.038 0.032 RESID 86 (Q): CB 28.135 28.135 28.310 -0.175 RESID 87 (L): N 117.032 117.032 118.937 -1.905 RESID 87 (L): HA 4.259 4.259 4.409 -0.150 RESID 87 (L): C 177.470 177.470 177.516 -0.046 RESID 87 (L): CA 54.650 54.650 54.548 0.102 RESID 87 (L): CB 41.676 41.676 40.976 0.700 RESID 87 (L): H 7.692 7.692 8.108 -0.416 RESID 88 (G): N 107.770 107.770 108.736 -0.966 RESID 88 (G): C 174.029 174.029 173.842 0.187 RESID 88 (G): CA 45.262 45.262 45.585 -0.323 RESID 88 (G): H 7.932 7.932 8.153 -0.221 RESID 89 (T): N 112.596 112.596 112.730 -0.134 RESID 89 (T): HA 4.259 4.259 4.540 -0.281 RESID 89 (T): C 172.837 172.837 174.427 -1.590 RESID 89 (T): CA 60.743 60.743 59.830 0.913 RESID 89 (T): CB 69.845 69.845 70.349 -0.504 RESID 89 (T): H 7.148 7.148 7.209 -0.061 RESID 90 (I): N 123.927 123.927 127.235 -3.308 RESID 90 (I): HA 4.410 4.410 4.217 0.193 RESID 90 (I): C 175.007 175.007 175.173 -0.166 RESID 90 (I): CA 60.551 60.551 60.383 0.168 RESID 90 (I): CB 38.935 38.935 36.633 2.302 RESID 90 (I): H 8.514 8.514 8.814 -0.300 RESID 91 (N): N 123.450 123.450 123.356 0.094 RESID 91 (N): HA 5.287 5.287 4.938 0.349 RESID 91 (N): C 175.916 175.916 173.681 2.235 RESID 91 (N): CA 50.976 50.976 51.587 -0.611 RESID 91 (N): CB 42.176 42.176 41.365 0.811 RESID 91 (N): H 8.497 8.497 8.640 -0.143 RESID 92 (N): N 115.675 115.675 117.555 -1.880 RESID 92 (N): HA 5.611 5.611 4.707 0.904 RESID 92 (N): C 173.765 173.765 173.664 0.101 RESID 92 (N): CA 54.812 54.812 53.915 0.897 RESID 92 (N): CB 41.743 41.743 39.187 2.556 RESID 92 (N): H 8.721 8.721 8.332 0.388 RESID 93 (L): N 120.001 120.001 119.607 0.394 RESID 93 (L): HA 5.337 5.337 4.708 0.629 RESID 93 (L): C 175.864 175.864 174.886 0.978 RESID 93 (L): CA 53.522 53.522 54.264 -0.742 RESID 93 (L): CB 47.123 47.123 45.385 1.738 RESID 93 (L): H 7.661 7.661 8.187 -0.526 RESID 94 (I): N 124.682 124.682 124.580 0.102 RESID 94 (I): HA 4.847 4.847 4.535 0.312 RESID 94 (I): C 172.078 172.078 173.153 -1.075 RESID 94 (I): CA 59.351 59.351 60.021 -0.670 RESID 94 (I): CB 42.091 42.091 42.550 -0.459 RESID 94 (I): H 9.282 9.282 9.199 0.083 RESID 95 (H): N 126.782 126.782 125.976 0.806 RESID 95 (H): HA 5.110 5.110 5.148 -0.038 RESID 95 (H): C 174.655 174.655 174.329 0.326 RESID 95 (H): CA 54.334 54.334 54.681 -0.347 RESID 95 (H): CB 31.399 31.399 31.289 0.110 RESID 95 (H): H 8.690 8.690 8.524 0.166 RESID 96 (V): N 128.616 128.616 125.090 3.526 RESID 96 (V): HA 4.115 4.115 4.334 -0.219 RESID 96 (V): C 175.515 175.515 175.577 -0.062 RESID 96 (V): CA 62.502 62.502 61.297 1.205 RESID 96 (V): CB 32.332 32.332 33.101 -0.769 RESID 96 (V): H 9.082 9.082 8.818 0.264 RESID 97 (K): N 128.692 128.692 125.474 3.218 RESID 97 (K): HA 4.550 4.550 4.667 -0.117 RESID 97 (K): C 176.019 176.019 175.771 0.248 RESID 97 (K): CA 55.091 55.091 54.319 0.772 RESID 97 (K): CB 34.588 34.588 34.965 -0.377 RESID 97 (K): H 8.708 8.708 8.510 0.198 RESID 98 (K): N 122.635 122.635 119.923 2.712 RESID 98 (K): HA 4.122 4.122 4.487 -0.365 RESID 98 (K): C 176.947 176.947 176.149 0.798 RESID 98 (K): CA 57.232 57.232 55.980 1.252 RESID 98 (K): CB 32.849 32.849 33.655 -0.806 RESID 98 (K): H 8.717 8.717 8.520 0.197 RESID 99 (S): N 116.737 116.737 114.609 2.128 RESID 99 (S): HA 4.357 4.357 4.561 -0.204 RESID 99 (S): C 174.335 174.335 173.935 0.400 RESID 99 (S): CA 58.240 58.240 58.468 -0.228 RESID 99 (S): CB 63.664 63.664 63.474 0.190 RESID 99 (S): H 8.393 8.393 8.681 -0.288 RESID 100 (D): N 122.287 122.287 120.112 2.175 RESID 100 (D): HA 4.526 4.526 4.765 -0.239 RESID 100 (D): C 175.823 175.823 176.210 -0.387 RESID 100 (D): CA 54.813 54.813 55.157 -0.344 RESID 100 (D): CB 40.938 40.938 41.535 -0.598 RESID 100 (D): H 8.288 8.288 8.253 0.035 RESID 101 (F): N 118.668 118.668 120.180 -1.512 RESID 101 (F): HA 4.575 4.575 4.464 0.111 RESID 101 (F): C 175.279 175.279 176.072 -0.793 RESID 101 (F): CA 57.462 57.462 59.612 -2.150 RESID 101 (F): CB 39.557 39.557 40.225 -0.668 RESID 101 (F): H 7.923 7.923 7.812 0.111 RESID 102 (E): N 122.081 122.081 119.786 2.295 RESID 102 (E): HA 4.180 4.180 3.607 0.573 RESID 102 (E): C 175.388 175.388 176.508 -1.120 RESID 102 (E): CA 56.308 56.308 58.119 -1.811 RESID 102 (E): CB 30.585 30.585 29.241 1.344 RESID 102 (E): H 8.138 8.138 8.824 -0.686 RESID 103 (V): N 120.545 120.545 119.619 0.926 RESID 103 (V): HA 4.024 4.024 3.945 0.079 RESID 103 (V): C 175.359 175.359 175.353 0.006 RESID 103 (V): CA 61.673 61.673 62.049 -0.376 RESID 103 (V): CB 33.098 33.098 32.362 0.736 RESID 103 (V): H 7.934 7.934 7.464 0.470 RESID 104 (F): N 124.359 124.359 123.851 0.508 RESID 104 (F): HA 4.695 4.695 4.568 0.127 RESID 104 (F): C 174.530 174.530 175.362 -0.832 RESID 104 (F): CA 57.140 57.140 57.545 -0.406 RESID 104 (F): CB 39.964 39.964 39.764 0.200 RESID 104 (F): H 8.340 8.340 8.394 -0.054 N HA C CA CB H RESID 3 (M): 0.088 -0.351 -0.352 -1.751 -1.404 -0.481 RESID 4 (G): 1.240 ----- 0.743 0.833 ----- 0.348 RESID 5 (I): -0.861 -0.107 0.380 -0.004 1.513 -0.304 RESID 6 (R): -1.059 -0.248 -0.614 -0.114 0.225 -0.206 RESID 7 (N): 7.379 -0.237 1.002 1.653 2.151 -0.024 RESID 8 (S): 6.699 ----- 0.910 -0.398 1.929 -0.069 RESID 9 (D): 0.543 -0.061 -0.638 -0.154 -0.531 -0.019 RESID 10 (S): 0.062 -0.061 0.111 0.037 -0.124 -0.009 RESID 11 (V): -1.184 -0.217 0.738 0.557 -1.527 -0.260 RESID 12 (K): 1.683 ----- ----- ----- ----- -0.128 RESID 13 (P): ----- 0.064 -0.116 -0.671 0.214 ----- RESID 14 (T): -1.330 0.121 -0.188 -0.909 0.074 0.364 RESID 15 (Q): 2.141 0.167 -0.495 -1.086 0.268 -0.051 RESID 16 (Q): 2.835 -0.210 0.205 0.369 0.033 -0.135 RESID 17 (A): 3.242 -0.140 0.660 -0.126 -0.933 0.074 RESID 18 (R): 1.284 -0.086 ----- -0.259 0.013 -0.110 RESID 19 (P): ----- 0.113 -0.179 0.470 -0.114 ----- RESID 20 (T): 8.328 -0.076 -2.054 2.455 1.163 0.856 RESID 21 (V): 1.473 0.345 0.510 -0.225 0.519 0.274 RESID 22 (I): 2.925 -0.187 -0.457 -1.124 -2.693 0.743 RESID 23 (R): 0.065 0.398 -0.317 -1.101 2.583 -0.272 RESID 24 (W): -5.518 -0.157 3.112 -0.205 0.188 0.425 RESID 25 (S): 3.188 0.240 ----- 1.601 -0.677 0.927 RESID 26 (E): ----- -0.251 -0.175 -1.327 -1.152 ----- RESID 27 (G): 1.360 ----- -1.328 -0.560 ----- -0.287 RESID 28 (G): -1.823 ----- -2.428 -0.443 ----- -0.077 RESID 29 (K): 2.806 0.175 1.424 0.617 0.362 1.590 RESID 30 (E): 3.954 -0.219 -0.409 0.797 0.449 1.034 RESID 31 (V): 1.802 -0.119 -0.770 0.634 1.754 -0.556 RESID 32 (F): -0.389 0.201 0.445 -1.528 0.273 0.682 RESID 33 (I): -5.362 -0.165 -0.192 0.430 1.592 0.050 RESID 34 (S): -5.681 -0.382 -1.910 -0.064 0.566 0.047 RESID 35 (G): -1.099 ----- 0.278 1.954 ----- 0.426 RESID 36 (S): -1.012 -0.890 0.286 0.381 -1.403 1.000 RESID 37 (F): 1.844 0.169 -0.327 -1.624 -0.208 -1.600 RESID 38 (N): 3.687 0.258 0.984 -0.503 -2.551 -0.388 RESID 39 (N): -1.178 -0.164 -1.689 0.344 -0.173 -0.031 RESID 40 (W): -0.014 -0.151 0.941 -0.610 -1.546 0.655 RESID 41 (S): -1.402 -0.370 1.122 1.740 0.679 -0.843 RESID 42 (T): -2.765 0.211 2.330 -2.000 1.003 -0.698 RESID 43 (K): -4.008 -0.182 -1.803 0.701 -0.138 0.269 RESID 44 (I): 1.948 0.086 ----- 0.267 1.492 0.537 RESID 45 (P): ----- -0.081 -1.749 0.171 -0.136 ----- RESID 46 (L): -2.242 -0.013 ----- 1.579 -0.553 0.665 RESID 47 (I): ----- 0.392 -0.308 -1.588 2.007 ----- RESID 48 (K): -1.447 -0.111 0.171 -0.042 0.134 0.231 RESID 49 (S): 2.884 -0.249 ----- -0.719 -2.037 0.686 RESID 50 (H): ----- -0.337 ----- -0.725 -2.153 ----- RESID 51 (N): ----- -0.009 -0.655 -1.121 -0.161 ----- RESID 52 (D): 4.999 0.536 -0.124 0.291 1.579 0.461 RESID 53 (F): 1.480 0.171 -0.285 -0.804 1.569 0.191 RESID 54 (V): -2.007 0.770 ----- -0.492 0.184 1.062 RESID 55 (A): ----- -0.122 -0.812 0.663 -0.489 ----- RESID 56 (I): 0.269 0.219 1.043 1.300 -0.118 -0.097 RESID 57 (L): 4.080 -0.184 -0.059 0.096 -0.875 0.913 RESID 58 (D): 3.603 -0.103 -0.552 -1.065 -0.799 0.207 RESID 59 (L): -0.971 -0.244 ----- -0.324 -0.270 -0.298 RESID 60 (P): ----- 0.096 -0.433 -0.655 0.008 ----- RESID 61 (E): -2.578 -0.088 0.233 -0.226 1.084 -0.070 RESID 62 (G): -3.657 ----- -0.368 -1.710 ----- 0.482 RESID 63 (E): -3.480 -0.076 0.863 -0.198 -1.298 -0.293 RESID 64 (H): 0.457 -0.217 1.080 0.465 1.113 -0.225 RESID 65 (Q): 3.480 0.948 1.240 -1.225 0.781 -0.286 RESID 66 (Y): -3.351 -0.235 -2.283 2.179 -0.989 1.284 RESID 67 (K): 0.469 -0.009 -1.621 1.712 0.445 0.590 RESID 68 (F): -3.873 0.315 -1.485 0.464 0.254 0.129 RESID 69 (F): 1.603 -0.294 1.268 -0.585 -0.399 0.218 RESID 70 (V): 1.328 -0.312 -0.116 1.607 -0.877 0.720 RESID 71 (D): 3.017 0.074 0.035 0.680 -0.700 -0.312 RESID 72 (G): -2.922 ----- -0.014 0.249 ----- -0.737 RESID 73 (Q): 3.050 0.161 0.926 0.103 1.189 0.291 RESID 74 (W): 1.957 0.577 0.008 -0.167 0.112 0.147 RESID 75 (V): 0.403 0.186 -1.056 1.509 1.189 1.225 RESID 76 (H): 3.329 0.387 -0.516 0.309 0.230 -0.352 RESID 77 (D): -2.282 -0.143 ----- -1.507 -0.285 1.830 RESID 78 (P): ----- -0.018 0.200 -0.708 -0.044 ----- RESID 79 (S): 2.359 -0.059 -1.010 0.270 0.366 0.367 RESID 80 (E): 1.381 0.261 ----- -0.165 0.325 -0.234 RESID 81 (P): ----- -0.023 1.164 0.672 -2.197 ----- RESID 82 (V): -3.523 0.623 0.989 -1.000 3.139 0.369 RESID 83 (V): -5.977 0.005 -1.200 -0.387 0.042 -0.084 RESID 84 (T): -2.078 0.221 0.859 -1.279 0.751 -0.169 RESID 85 (S): 2.255 0.195 ----- -0.443 0.863 0.532 RESID 86 (Q): ----- -0.053 0.341 0.032 -0.175 ----- RESID 87 (L): -1.905 -0.150 -0.046 0.102 0.700 -0.416 RESID 88 (G): -0.966 ----- 0.187 -0.323 ----- -0.221 RESID 89 (T): -0.134 -0.281 -1.590 0.913 -0.504 -0.061 RESID 90 (I): -3.308 0.193 -0.166 0.168 2.302 -0.300 RESID 91 (N): 0.094 0.349 2.235 -0.611 0.811 -0.143 RESID 92 (N): -1.880 0.904 0.101 0.897 2.556 0.388 RESID 93 (L): 0.394 0.629 0.978 -0.742 1.738 -0.526 RESID 94 (I): 0.102 0.312 -1.075 -0.670 -0.459 0.083 RESID 95 (H): 0.806 -0.038 0.326 -0.347 0.110 0.166 RESID 96 (V): 3.526 -0.219 -0.062 1.205 -0.769 0.264 RESID 97 (K): 3.218 -0.117 0.248 0.772 -0.377 0.198 RESID 98 (K): 2.712 -0.365 0.798 1.252 -0.806 0.197 RESID 99 (S): 2.128 -0.204 0.400 -0.228 0.190 -0.288 RESID 100 (D): 2.175 -0.239 -0.387 -0.344 -0.598 0.035 RESID 101 (F): -1.512 0.111 -0.793 -2.150 -0.668 0.111 RESID 102 (E): 2.295 0.573 -1.120 -1.811 1.344 -0.686 RESID 103 (V): 0.926 0.079 0.006 -0.376 0.736 0.470 RESID 104 (F): 0.508 0.127 -0.832 -0.406 0.200 -0.054 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 91 Average Difference: -0.482 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 107 Average Difference: 0.005 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 91 Average Difference: 0.054 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 102 Average Difference: 0.058 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 95 Average Difference: -0.126 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 91 Average Difference: -0.133 +/- 0.543 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.120 7.489 RESID 2 (A): HA 4.336 4.336 4.146 0.190 RESID 2 (A): C 177.730 177.730 176.531 1.199 RESID 2 (A): CA 52.590 52.590 52.709 -0.119 RESID 2 (A): CB 19.509 19.509 18.338 1.171 RESID 2 (A): H 8.252 8.252 8.109 0.143 RESID 3 (M): N 119.597 119.597 119.039 0.558 RESID 3 (M): HA 4.457 4.457 4.664 -0.207 RESID 3 (M): C 176.640 176.640 176.446 0.194 RESID 3 (M): CA 55.433 55.433 55.433 -0.000 RESID 3 (M): CB 32.141 32.141 33.536 -1.395 RESID 3 (M): H 8.526 8.526 7.959 0.567 RESID 4 (G): N 110.104 110.104 110.397 -0.293 RESID 4 (G): C 173.846 173.846 172.895 0.951 RESID 4 (G): CA 45.289 45.289 44.809 0.480 RESID 4 (G): H 8.388 8.388 8.365 0.023 RESID 5 (I): N 120.177 120.177 121.033 -0.856 RESID 5 (I): HA 4.142 4.142 4.388 -0.246 RESID 5 (I): C 176.245 176.245 176.027 0.218 RESID 5 (I): CA 60.706 60.706 60.400 0.306 RESID 5 (I): CB 38.686 38.686 39.276 -0.590 RESID 5 (I): H 7.995 7.995 8.250 -0.255 RESID 6 (R): N 125.295 125.295 127.808 -2.513 RESID 6 (R): HA 4.347 4.347 4.522 -0.175 RESID 6 (R): C 174.908 174.908 175.159 -0.251 RESID 6 (R): CA 55.812 55.812 55.743 0.069 RESID 6 (R): CB 30.829 30.829 30.004 0.825 RESID 6 (R): H 8.451 8.451 8.538 -0.087 RESID 7 (N): N 125.979 125.979 119.033 6.946 RESID 7 (N): HA 4.483 4.483 4.796 -0.313 RESID 7 (N): C 175.993 175.993 175.619 0.374 RESID 7 (N): CA 54.699 54.699 52.793 1.906 RESID 7 (N): CB 40.744 40.744 40.008 0.736 RESID 7 (N): H 8.072 8.072 7.961 0.111 RESID 8 (S): N 120.939 120.939 115.069 5.870 RESID 8 (S): C 174.402 174.402 174.473 -0.071 RESID 8 (S): CA 58.678 58.678 58.471 0.207 RESID 8 (S): CB 63.735 63.735 62.356 1.379 RESID 8 (S): H 8.363 8.363 8.719 -0.356 RESID 9 (D): N 122.169 122.169 119.900 2.269 RESID 9 (D): HA 4.612 4.612 4.451 0.161 RESID 9 (D): C 176.302 176.302 177.046 -0.744 RESID 9 (D): CA 54.667 54.667 55.419 -0.752 RESID 9 (D): CB 41.092 41.092 41.245 -0.153 RESID 9 (D): H 8.334 8.334 8.627 -0.293 RESID 10 (S): N 115.330 115.330 113.672 1.658 RESID 10 (S): HA 4.408 4.408 4.517 -0.109 RESID 10 (S): C 174.338 174.338 172.148 2.190 RESID 10 (S): CA 58.421 58.421 57.739 0.682 RESID 10 (S): CB 63.749 63.749 64.301 -0.552 RESID 10 (S): H 8.130 8.130 7.734 0.396 RESID 11 (V): N 121.719 121.719 119.123 2.596 RESID 11 (V): HA 4.088 4.088 4.551 -0.463 RESID 11 (V): C 175.837 175.837 174.306 1.531 RESID 11 (V): CA 61.972 61.972 61.467 0.505 RESID 11 (V): CB 32.508 32.508 33.631 -1.123 RESID 11 (V): H 8.040 8.040 8.135 -0.095 RESID 12 (K): N 126.544 126.544 122.674 3.870 RESID 12 (K): H 8.349 8.349 8.572 -0.223 RESID 13 (P): HA 4.459 4.459 4.398 0.061 RESID 13 (P): C 177.038 177.038 176.869 0.169 RESID 13 (P): CA 62.868 62.868 63.267 -0.398 RESID 13 (P): CB 32.182 32.182 31.718 0.464 RESID 14 (T): N 114.515 114.515 112.565 1.950 RESID 14 (T): HA 4.255 4.255 4.151 0.104 RESID 14 (T): C 174.477 174.477 174.761 -0.284 RESID 14 (T): CA 61.813 61.813 61.405 0.408 RESID 14 (T): CB 69.675 69.675 69.497 0.178 RESID 14 (T): H 8.234 8.234 7.648 0.586 RESID 15 (Q): N 122.586 122.586 119.696 2.890 RESID 15 (Q): HA 4.346 4.346 4.146 0.200 RESID 15 (Q): C 175.452 175.452 175.925 -0.473 RESID 15 (Q): CA 55.562 55.562 56.682 -1.120 RESID 15 (Q): CB 29.535 29.535 29.238 0.297 RESID 15 (Q): H 8.380 8.380 8.373 0.007 RESID 16 (Q): N 122.137 122.137 119.567 2.570 RESID 16 (Q): HA 4.260 4.260 4.375 -0.115 RESID 16 (Q): C 175.050 175.050 174.666 0.384 RESID 16 (Q): CA 55.542 55.542 55.349 0.193 RESID 16 (Q): CB 29.726 29.726 29.397 0.329 RESID 16 (Q): H 8.457 8.457 8.487 -0.030 RESID 17 (A): N 125.292 125.292 122.175 3.117 RESID 17 (A): HA 4.311 4.311 4.454 -0.143 RESID 17 (A): C 176.628 176.628 175.953 0.675 RESID 17 (A): CA 51.712 51.712 51.722 -0.010 RESID 17 (A): CB 19.967 19.967 20.759 -0.792 RESID 17 (A): H 8.323 8.323 8.268 0.055 RESID 18 (R): N 122.106 122.106 120.275 1.831 RESID 18 (R): HA 4.621 4.621 4.716 -0.095 RESID 18 (R): CA 53.226 53.226 53.562 -0.336 RESID 18 (R): CB 30.775 30.775 30.596 0.179 RESID 18 (R): H 8.591 8.591 8.655 -0.064 RESID 19 (P): HA 4.584 4.584 4.498 0.086 RESID 19 (P): C 176.098 176.098 176.243 -0.145 RESID 19 (P): CA 62.961 62.961 62.508 0.453 RESID 19 (P): CB 32.145 32.145 32.341 -0.196 RESID 20 (T): N 121.694 121.694 113.519 8.175 RESID 20 (T): HA 4.228 4.228 4.290 -0.062 RESID 20 (T): C 172.413 172.413 174.238 -1.825 RESID 20 (T): CA 62.891 62.891 59.930 2.961 RESID 20 (T): CB 71.036 71.036 69.845 1.191 RESID 20 (T): H 9.046 9.046 8.127 0.919 RESID 21 (V): N 127.141 127.141 125.002 2.139 RESID 21 (V): HA 4.547 4.547 4.233 0.314 RESID 21 (V): C 175.345 175.345 174.479 0.866 RESID 21 (V): CA 61.780 61.780 61.593 0.187 RESID 21 (V): CB 32.259 32.259 31.530 0.728 RESID 21 (V): H 8.572 8.572 8.389 0.183 RESID 22 (I): N 130.341 130.341 126.589 3.752 RESID 22 (I): HA 4.293 4.293 4.535 -0.242 RESID 22 (I): C 173.794 173.794 174.655 -0.861 RESID 22 (I): CA 59.451 59.451 60.543 -1.092 RESID 22 (I): CB 39.664 39.664 42.304 -2.640 RESID 22 (I): H 8.913 8.913 8.116 0.797 RESID 23 (R): N 125.596 125.596 125.995 -0.399 RESID 23 (R): HA 5.509 5.509 5.098 0.411 RESID 23 (R): C 174.125 174.125 174.518 -0.393 RESID 23 (R): CA 54.005 54.005 55.181 -1.176 RESID 23 (R): CB 34.584 34.584 32.013 2.571 RESID 23 (R): H 8.595 8.595 8.919 -0.324 RESID 24 (W): N 123.124 123.124 128.211 -5.087 RESID 24 (W): HA 4.787 4.787 4.950 -0.163 RESID 24 (W): C 177.208 177.208 173.735 3.473 RESID 24 (W): CA 55.974 55.974 56.385 -0.411 RESID 24 (W): CB 32.407 32.407 32.572 -0.165 RESID 24 (W): H 9.098 9.098 9.248 -0.150 RESID 25 (S): N 123.623 123.623 121.962 1.661 RESID 25 (S): HA 4.827 4.827 4.735 0.092 RESID 25 (S): CA 58.442 58.442 57.120 1.322 RESID 25 (S): CB 63.993 63.993 64.163 -0.170 RESID 25 (S): H 8.837 8.837 8.053 0.784 RESID 26 (E): HA 4.141 4.141 4.366 -0.225 RESID 26 (E): C 175.915 175.915 176.232 -0.317 RESID 26 (E): CA 55.264 55.264 56.837 -1.573 RESID 26 (E): CB 29.284 29.284 31.072 -1.788 RESID 27 (G): N 109.186 109.186 109.778 -0.592 RESID 27 (G): C 173.380 173.380 174.029 -0.649 RESID 27 (G): CA 44.632 44.632 44.870 -0.238 RESID 27 (G): H 8.434 8.434 8.300 0.134 RESID 28 (G): N 106.478 106.478 107.811 -1.333 RESID 28 (G): C 172.572 172.572 174.343 -1.771 RESID 28 (G): CA 43.697 43.697 44.079 -0.382 RESID 28 (G): H 7.948 7.948 7.879 0.069 RESID 29 (K): N 120.742 120.742 118.901 1.841 RESID 29 (K): HA 4.615 4.615 4.445 0.170 RESID 29 (K): C 177.173 177.173 175.666 1.507 RESID 29 (K): CA 57.951 57.951 56.848 1.103 RESID 29 (K): CB 33.835 33.835 33.072 0.763 RESID 29 (K): H 10.077 10.077 8.438 1.639 RESID 30 (E): N 121.578 121.578 118.066 3.512 RESID 30 (E): HA 4.197 4.197 4.442 -0.245 RESID 30 (E): C 173.541 173.541 173.377 0.164 RESID 30 (E): CA 55.980 55.980 55.379 0.601 RESID 30 (E): CB 32.473 32.473 31.433 1.040 RESID 30 (E): H 8.810 8.810 7.766 1.044 RESID 31 (V): N 124.182 124.182 122.929 1.253 RESID 31 (V): HA 4.540 4.540 4.585 -0.045 RESID 31 (V): C 173.552 173.552 174.240 -0.688 RESID 31 (V): CA 61.235 61.235 60.485 0.750 RESID 31 (V): CB 35.261 35.261 33.118 2.143 RESID 31 (V): H 7.704 7.704 8.326 -0.622 RESID 32 (F): N 123.930 123.930 125.125 -1.195 RESID 32 (F): HA 5.567 5.567 5.407 0.160 RESID 32 (F): C 174.872 174.872 174.441 0.431 RESID 32 (F): CA 54.985 54.985 56.316 -1.331 RESID 32 (F): CB 44.349 44.349 43.945 0.404 RESID 32 (F): H 8.856 8.856 8.154 0.702 RESID 33 (I): N 116.493 116.493 121.314 -4.821 RESID 33 (I): HA 5.480 5.480 5.565 -0.085 RESID 33 (I): C 174.067 174.067 174.149 -0.082 RESID 33 (I): CA 59.509 59.509 59.126 0.383 RESID 33 (I): CB 43.294 43.294 41.853 1.441 RESID 33 (I): H 9.316 9.316 9.172 0.144 RESID 34 (S): N 116.962 116.962 121.340 -4.378 RESID 34 (S): HA 4.496 4.496 4.781 -0.285 RESID 34 (S): C 170.691 170.691 171.972 -1.281 RESID 34 (S): CA 57.343 57.343 57.264 0.078 RESID 34 (S): CB 67.249 67.249 65.330 1.919 RESID 34 (S): H 8.518 8.518 8.566 -0.048 RESID 35 (G): N 106.806 106.806 109.462 -2.656 RESID 35 (G): C 172.451 172.451 172.379 0.072 RESID 35 (G): CA 45.061 45.061 43.322 1.739 RESID 35 (G): H 7.200 7.200 7.107 0.093 RESID 36 (S): N 115.550 115.550 116.214 -0.664 RESID 36 (S): HA 3.388 3.388 4.316 -0.928 RESID 36 (S): C 177.094 177.094 176.999 0.095 RESID 36 (S): CA 60.882 60.882 60.759 0.123 RESID 36 (S): CB 61.978 61.978 63.321 -1.343 RESID 36 (S): H 8.952 8.952 7.907 1.045 RESID 37 (F): N 118.633 118.633 118.624 0.009 RESID 37 (F): HA 4.461 4.461 4.272 0.189 RESID 37 (F): C 175.254 175.254 175.463 -0.209 RESID 37 (F): CA 56.756 56.756 58.579 -1.823 RESID 37 (F): CB 37.763 37.763 37.744 0.019 RESID 37 (F): H 6.475 6.475 7.959 -1.484 RESID 38 (N): N 119.885 119.885 116.102 3.783 RESID 38 (N): HA 4.940 4.940 4.678 0.262 RESID 38 (N): C 175.954 175.954 174.993 0.961 RESID 38 (N): CA 51.281 51.281 51.748 -0.467 RESID 38 (N): CB 37.201 37.201 39.750 -2.549 RESID 38 (N): H 6.610 6.610 6.956 -0.346 RESID 39 (N): N 117.264 117.264 118.327 -1.063 RESID 39 (N): HA 4.310 4.310 4.463 -0.153 RESID 39 (N): C 173.171 173.171 174.735 -1.564 RESID 39 (N): CA 54.788 54.788 54.359 0.429 RESID 39 (N): CB 36.994 36.994 36.968 0.026 RESID 39 (N): H 7.822 7.822 7.906 -0.084 RESID 40 (W): N 113.463 113.463 112.234 1.229 RESID 40 (W): HA 4.001 4.001 4.136 -0.135 RESID 40 (W): C 177.457 177.457 176.816 0.641 RESID 40 (W): CA 57.585 57.585 57.921 -0.336 RESID 40 (W): CB 24.787 24.787 26.523 -1.736 RESID 40 (W): H 8.300 8.300 7.613 0.687 RESID 41 (S): N 113.321 113.321 114.214 -0.893 RESID 41 (S): HA 4.216 4.216 4.641 -0.425 RESID 41 (S): C 174.913 174.913 174.297 0.616 RESID 41 (S): CA 60.460 60.460 58.993 1.467 RESID 41 (S): CB 64.591 64.591 64.260 0.331 RESID 41 (S): H 7.549 7.549 8.273 -0.724 RESID 42 (T): N 112.097 112.097 115.091 -2.994 RESID 42 (T): HA 4.576 4.576 4.408 0.168 RESID 42 (T): C 174.798 174.798 172.214 2.584 RESID 42 (T): CA 59.920 59.920 61.851 -1.931 RESID 42 (T): CB 71.457 71.457 69.920 1.537 RESID 42 (T): H 7.088 7.088 7.788 -0.700 RESID 43 (K): N 122.104 122.104 126.551 -4.447 RESID 43 (K): HA 4.672 4.672 4.764 -0.092 RESID 43 (K): C 174.839 174.839 175.987 -1.148 RESID 43 (K): CA 55.293 55.293 55.226 0.067 RESID 43 (K): CB 33.338 33.338 33.438 -0.100 RESID 43 (K): H 8.466 8.466 8.364 0.102 RESID 44 (I): N 128.655 128.655 126.619 2.036 RESID 44 (I): HA 4.628 4.628 4.562 0.066 RESID 44 (I): CA 58.572 58.572 58.242 0.330 RESID 44 (I): CB 40.104 40.104 38.687 1.417 RESID 44 (I): H 9.596 9.596 9.159 0.437 RESID 45 (P): HA 4.305 4.305 4.350 -0.045 RESID 45 (P): C 174.315 174.315 176.089 -1.774 RESID 45 (P): CA 62.731 62.731 62.548 0.183 RESID 45 (P): CB 32.246 32.246 32.358 -0.112 RESID 46 (L): N 122.198 122.198 124.733 -2.535 RESID 46 (L): HA 4.513 4.513 4.509 0.004 RESID 46 (L): CA 55.553 55.553 53.900 1.653 RESID 46 (L): CB 42.810 42.810 43.073 -0.263 RESID 46 (L): H 8.157 8.157 7.538 0.619 RESID 47 (I): HA 4.350 4.350 3.882 0.468 RESID 47 (I): C 175.903 175.903 176.048 -0.145 RESID 47 (I): CA 59.414 59.414 61.099 -1.685 RESID 47 (I): CB 39.396 39.396 36.755 2.641 RESID 48 (K): N 128.033 128.033 129.152 -1.119 RESID 48 (K): HA 3.906 3.906 3.912 -0.006 RESID 48 (K): C 176.252 176.252 175.586 0.666 RESID 48 (K): CA 56.702 56.702 56.973 -0.271 RESID 48 (K): CB 32.596 32.596 32.495 0.101 RESID 48 (K): H 8.661 8.661 8.354 0.307 RESID 49 (S): N 122.194 122.194 118.838 3.356 RESID 49 (S): HA 4.367 4.367 4.602 -0.235 RESID 49 (S): CA 56.282 56.282 56.093 0.189 RESID 49 (S): CB 62.849 62.849 64.912 -2.063 RESID 49 (S): H 8.638 8.638 8.124 0.514 RESID 50 (H): HA 4.042 4.042 4.296 -0.254 RESID 50 (H): CA 57.984 57.984 58.447 -0.463 RESID 50 (H): CB 27.897 27.897 30.099 -2.202 RESID 51 (N): HA 4.715 4.715 4.537 0.178 RESID 51 (N): C 174.091 174.091 174.261 -0.170 RESID 51 (N): CA 53.776 53.776 54.143 -0.367 RESID 51 (N): CB 39.134 39.134 39.167 -0.033 RESID 52 (D): N 119.149 119.149 114.432 4.717 RESID 52 (D): HA 4.962 4.962 4.457 0.505 RESID 52 (D): C 174.069 174.069 174.076 -0.007 RESID 52 (D): CA 53.544 53.544 53.306 0.237 RESID 52 (D): CB 43.556 43.556 42.263 1.293 RESID 52 (D): H 8.031 8.031 7.411 0.620 RESID 53 (F): N 118.169 118.169 117.638 0.531 RESID 53 (F): HA 5.150 5.150 4.763 0.387 RESID 53 (F): C 175.583 175.583 175.878 -0.295 RESID 53 (F): CA 57.372 57.372 58.373 -1.002 RESID 53 (F): CB 41.891 41.891 40.454 1.437 RESID 53 (F): H 8.534 8.534 8.696 -0.162 RESID 54 (V): N 118.983 118.983 113.618 5.365 RESID 54 (V): HA 5.325 5.325 4.857 0.468 RESID 54 (V): CA 60.134 60.134 59.700 0.434 RESID 54 (V): CB 36.749 36.749 36.189 0.560 RESID 54 (V): H 9.324 9.324 8.084 1.240 RESID 55 (A): HA 4.707 4.707 4.778 -0.071 RESID 55 (A): C 174.786 174.786 175.795 -1.009 RESID 55 (A): CA 50.887 50.887 50.221 0.666 RESID 55 (A): CB 21.688 21.688 22.186 -0.499 RESID 56 (I): N 120.457 120.457 120.900 -0.443 RESID 56 (I): HA 4.552 4.552 4.359 0.193 RESID 56 (I): C 175.419 175.419 174.825 0.594 RESID 56 (I): CA 60.922 60.922 59.523 1.399 RESID 56 (I): CB 38.491 38.491 39.263 -0.771 RESID 56 (I): H 8.239 8.239 8.316 -0.077 RESID 57 (L): N 127.392 127.392 121.113 6.279 RESID 57 (L): HA 4.506 4.506 4.575 -0.069 RESID 57 (L): C 175.108 175.108 175.411 -0.303 RESID 57 (L): CA 52.742 52.742 53.528 -0.786 RESID 57 (L): CB 45.170 45.170 44.941 0.229 RESID 57 (L): H 8.828 8.828 8.117 0.712 RESID 58 (D): N 124.255 124.255 121.297 2.958 RESID 58 (D): HA 4.628 4.628 4.582 0.046 RESID 58 (D): C 175.066 175.066 175.648 -0.582 RESID 58 (D): CA 52.941 52.941 53.796 -0.855 RESID 58 (D): CB 39.707 39.707 39.681 0.026 RESID 58 (D): H 8.571 8.571 8.293 0.278 RESID 59 (L): N 124.092 124.092 124.199 -0.107 RESID 59 (L): HA 4.535 4.535 4.688 -0.153 RESID 59 (L): CA 50.873 50.873 51.645 -0.772 RESID 59 (L): CB 43.034 43.034 43.407 -0.373 RESID 59 (L): H 7.681 7.681 8.300 -0.619 RESID 60 (P): HA 4.601 4.601 4.509 0.092 RESID 60 (P): C 175.599 175.599 176.020 -0.421 RESID 60 (P): CA 61.482 61.482 62.183 -0.701 RESID 60 (P): CB 32.668 32.668 32.664 0.004 RESID 61 (E): N 119.164 119.164 121.667 -2.503 RESID 61 (E): HA 3.859 3.859 3.949 -0.090 RESID 61 (E): C 176.121 176.121 175.901 0.220 RESID 61 (E): CA 57.458 57.458 57.621 -0.163 RESID 61 (E): CB 30.249 30.249 29.197 1.052 RESID 61 (E): H 8.500 8.500 8.532 -0.032 RESID 62 (G): N 111.529 111.529 115.091 -3.562 RESID 62 (G): C 171.313 171.313 171.619 -0.306 RESID 62 (G): CA 43.469 43.469 45.087 -1.618 RESID 62 (G): H 8.845 8.845 8.418 0.427 RESID 63 (E): N 119.100 119.100 122.022 -2.922 RESID 63 (E): HA 4.782 4.782 4.804 -0.022 RESID 63 (E): C 175.530 175.530 174.792 0.738 RESID 63 (E): CA 54.978 54.978 54.665 0.313 RESID 63 (E): CB 31.383 31.383 32.038 -0.655 RESID 63 (E): H 8.015 8.015 8.268 -0.253 RESID 64 (H): N 121.786 121.786 122.134 -0.348 RESID 64 (H): HA 4.817 4.817 5.107 -0.290 RESID 64 (H): C 174.358 174.358 173.574 0.784 RESID 64 (H): CA 54.970 54.970 54.592 0.378 RESID 64 (H): CB 34.109 34.109 33.797 0.312 RESID 64 (H): H 8.830 8.830 9.083 -0.253 RESID 65 (Q): N 121.667 121.667 118.899 2.768 RESID 65 (Q): HA 5.761 5.761 5.011 0.750 RESID 65 (Q): C 175.833 175.833 174.620 1.213 RESID 65 (Q): CA 53.833 53.833 55.117 -1.284 RESID 65 (Q): CB 32.265 32.265 31.751 0.514 RESID 65 (Q): H 8.637 8.637 8.793 -0.156 RESID 66 (Y): N 116.908 116.908 120.562 -3.654 RESID 66 (Y): HA 5.175 5.175 5.345 -0.170 RESID 66 (Y): C 171.751 171.751 173.898 -2.147 RESID 66 (Y): CA 56.983 56.983 54.677 2.306 RESID 66 (Y): CB 40.730 40.730 41.631 -0.901 RESID 66 (Y): H 8.894 8.894 7.727 1.167 RESID 67 (K): N 118.307 118.307 117.987 0.320 RESID 67 (K): HA 4.633 4.633 4.669 -0.036 RESID 67 (K): C 173.317 173.317 174.975 -1.658 RESID 67 (K): CA 56.876 56.876 55.021 1.855 RESID 67 (K): CB 37.200 37.200 36.850 0.350 RESID 67 (K): H 8.927 8.927 8.448 0.479 RESID 68 (F): N 118.691 118.691 122.480 -3.789 RESID 68 (F): HA 5.531 5.531 5.262 0.269 RESID 68 (F): C 173.861 173.861 175.473 -1.612 RESID 68 (F): CA 56.948 56.948 56.453 0.495 RESID 68 (F): CB 41.272 41.272 41.014 0.258 RESID 68 (F): H 8.436 8.436 8.278 0.158 RESID 69 (F): N 125.718 125.718 123.780 1.938 RESID 69 (F): HA 4.723 4.723 4.991 -0.268 RESID 69 (F): C 174.574 174.574 173.353 1.221 RESID 69 (F): CA 55.836 55.836 56.606 -0.770 RESID 69 (F): CB 40.156 40.156 40.565 -0.409 RESID 69 (F): H 9.000 9.000 8.650 0.350 RESID 70 (V): N 126.808 126.808 125.670 1.138 RESID 70 (V): HA 4.323 4.323 4.519 -0.196 RESID 70 (V): C 175.641 175.641 175.198 0.443 RESID 70 (V): CA 60.508 60.508 59.712 0.797 RESID 70 (V): CB 33.470 33.470 34.716 -1.246 RESID 70 (V): H 8.688 8.688 8.032 0.656 RESID 71 (D): N 128.747 128.747 125.307 3.440 RESID 71 (D): HA 4.235 4.235 4.173 0.062 RESID 71 (D): C 176.119 176.119 176.151 -0.032 RESID 71 (D): CA 55.649 55.649 54.714 0.935 RESID 71 (D): CB 39.629 39.629 39.993 -0.364 RESID 71 (D): H 8.890 8.890 9.148 -0.258 RESID 72 (G): N 100.856 100.856 103.996 -3.140 RESID 72 (G): C 173.149 173.149 173.177 -0.028 RESID 72 (G): CA 45.255 45.255 45.185 0.070 RESID 72 (G): H 7.437 7.437 8.349 -0.912 RESID 73 (Q): N 117.716 117.716 114.110 3.606 RESID 73 (Q): HA 4.480 4.480 4.353 0.127 RESID 73 (Q): C 173.981 173.981 173.099 0.882 RESID 73 (Q): CA 53.285 53.285 53.033 0.252 RESID 73 (Q): CB 31.910 31.910 30.668 1.242 RESID 73 (Q): H 6.923 6.923 6.564 0.359 RESID 74 (W): N 123.738 123.738 122.151 1.587 RESID 74 (W): HA 5.813 5.813 5.226 0.587 RESID 74 (W): C 177.239 177.239 177.084 0.155 RESID 74 (W): CA 56.788 56.788 57.394 -0.606 RESID 74 (W): CB 29.918 29.918 29.913 0.004 RESID 74 (W): H 8.836 8.836 8.732 0.104 RESID 75 (V): N 121.900 121.900 119.298 2.602 RESID 75 (V): HA 4.986 4.986 4.570 0.416 RESID 75 (V): C 172.903 172.903 173.962 -1.059 RESID 75 (V): CA 60.625 60.625 59.596 1.029 RESID 75 (V): CB 36.654 36.654 35.470 1.184 RESID 75 (V): H 10.049 10.049 8.728 1.321 RESID 76 (H): N 119.400 119.400 115.698 3.702 RESID 76 (H): HA 5.578 5.578 5.205 0.373 RESID 76 (H): C 173.084 173.084 173.477 -0.393 RESID 76 (H): CA 54.260 54.260 54.299 -0.039 RESID 76 (H): CB 32.807 32.807 32.670 0.137 RESID 76 (H): H 7.758 7.758 8.067 -0.309 RESID 77 (D): N 121.057 121.057 121.330 -0.273 RESID 77 (D): HA 5.104 5.104 5.121 -0.017 RESID 77 (D): CA 50.464 50.464 50.755 -0.291 RESID 77 (D): CB 42.269 42.269 42.598 -0.329 RESID 77 (D): H 10.717 10.717 9.129 1.588 RESID 78 (P): HA 4.535 4.535 4.565 -0.030 RESID 78 (P): C 177.387 177.387 177.582 -0.195 RESID 78 (P): CA 63.597 63.597 64.211 -0.614 RESID 78 (P): CB 32.326 32.326 32.511 -0.185 RESID 79 (S): N 116.058 116.058 114.384 1.674 RESID 79 (S): HA 4.477 4.477 4.434 0.043 RESID 79 (S): C 173.819 173.819 174.940 -1.121 RESID 79 (S): CA 59.369 59.369 59.479 -0.110 RESID 79 (S): CB 63.875 63.875 63.644 0.231 RESID 79 (S): H 8.853 8.853 8.316 0.537 RESID 80 (E): N 122.620 122.620 120.753 1.867 RESID 80 (E): HA 4.959 4.959 4.680 0.279 RESID 80 (E): CA 53.401 53.401 54.121 -0.720 RESID 80 (E): CB 30.620 30.620 30.096 0.524 RESID 80 (E): H 7.332 7.332 7.856 -0.524 RESID 81 (P): HA 4.439 4.439 4.457 -0.018 RESID 81 (P): C 177.020 177.020 175.727 1.293 RESID 81 (P): CA 63.696 63.696 63.133 0.563 RESID 81 (P): CB 28.219 28.219 30.062 -1.843 RESID 82 (V): N 114.720 114.720 116.955 -2.235 RESID 82 (V): HA 5.467 5.467 4.885 0.582 RESID 82 (V): C 175.787 175.787 175.170 0.617 RESID 82 (V): CA 58.599 58.599 59.973 -1.374 RESID 82 (V): CB 36.758 36.758 33.419 3.339 RESID 82 (V): H 8.221 8.221 7.903 0.318 RESID 83 (V): N 117.999 117.999 122.733 -4.734 RESID 83 (V): HA 4.410 4.410 4.459 -0.049 RESID 83 (V): C 173.384 173.384 174.122 -0.738 RESID 83 (V): CA 59.533 59.533 60.693 -1.160 RESID 83 (V): CB 35.305 35.305 36.476 -1.171 RESID 83 (V): H 8.898 8.898 8.702 0.196 RESID 84 (T): N 120.469 120.469 123.275 -2.806 RESID 84 (T): HA 4.751 4.751 4.410 0.341 RESID 84 (T): C 174.975 174.975 174.212 0.763 RESID 84 (T): CA 61.446 61.446 63.020 -1.574 RESID 84 (T): CB 68.959 68.959 68.538 0.421 RESID 84 (T): H 8.309 8.309 8.383 -0.074 RESID 85 (S): N 123.544 123.544 121.082 2.462 RESID 85 (S): HA 4.533 4.533 4.357 0.176 RESID 85 (S): CA 57.027 57.027 58.819 -1.792 RESID 85 (S): CB 65.264 65.264 64.237 1.026 RESID 85 (S): H 9.137 9.137 8.409 0.728 RESID 86 (Q): HA 4.092 4.092 4.096 -0.004 RESID 86 (Q): C 176.451 176.451 175.885 0.566 RESID 86 (Q): CA 58.070 58.070 58.355 -0.285 RESID 86 (Q): CB 28.135 28.135 28.154 -0.019 RESID 87 (L): N 117.032 117.032 119.632 -2.600 RESID 87 (L): HA 4.259 4.259 4.443 -0.184 RESID 87 (L): C 177.470 177.470 177.455 0.015 RESID 87 (L): CA 54.650 54.650 54.199 0.451 RESID 87 (L): CB 41.676 41.676 40.002 1.673 RESID 87 (L): H 7.692 7.692 7.450 0.242 RESID 88 (G): N 107.770 107.770 107.512 0.258 RESID 88 (G): C 174.029 174.029 173.923 0.106 RESID 88 (G): CA 45.262 45.262 45.836 -0.574 RESID 88 (G): H 7.932 7.932 7.838 0.094 RESID 89 (T): N 112.596 112.596 111.792 0.804 RESID 89 (T): HA 4.259 4.259 4.526 -0.267 RESID 89 (T): C 172.837 172.837 174.218 -1.381 RESID 89 (T): CA 60.743 60.743 60.041 0.702 RESID 89 (T): CB 69.845 69.845 70.249 -0.404 RESID 89 (T): H 7.148 7.148 7.456 -0.308 RESID 90 (I): N 123.927 123.927 126.127 -2.200 RESID 90 (I): HA 4.410 4.410 4.152 0.258 RESID 90 (I): C 175.007 175.007 175.294 -0.287 RESID 90 (I): CA 60.551 60.551 61.255 -0.704 RESID 90 (I): CB 38.935 38.935 37.265 1.670 RESID 90 (I): H 8.514 8.514 8.746 -0.232 RESID 91 (N): N 123.450 123.450 121.183 2.267 RESID 91 (N): HA 5.287 5.287 4.902 0.385 RESID 91 (N): C 175.916 175.916 173.560 2.356 RESID 91 (N): CA 50.976 50.976 51.835 -0.859 RESID 91 (N): CB 42.176 42.176 41.311 0.865 RESID 91 (N): H 8.497 8.497 8.737 -0.240 RESID 92 (N): N 115.675 115.675 117.217 -1.542 RESID 92 (N): HA 5.611 5.611 4.698 0.913 RESID 92 (N): C 173.765 173.765 173.699 0.066 RESID 92 (N): CA 54.812 54.812 53.867 0.945 RESID 92 (N): CB 41.743 41.743 39.066 2.678 RESID 92 (N): H 8.721 8.721 8.460 0.261 RESID 93 (L): N 120.001 120.001 120.063 -0.062 RESID 93 (L): HA 5.337 5.337 4.793 0.544 RESID 93 (L): C 175.864 175.864 175.149 0.715 RESID 93 (L): CA 53.522 53.522 53.962 -0.440 RESID 93 (L): CB 47.123 47.123 45.515 1.608 RESID 93 (L): H 7.661 7.661 7.722 -0.061 RESID 94 (I): N 124.682 124.682 125.626 -0.944 RESID 94 (I): HA 4.847 4.847 4.512 0.335 RESID 94 (I): C 172.078 172.078 173.280 -1.202 RESID 94 (I): CA 59.351 59.351 59.948 -0.597 RESID 94 (I): CB 42.091 42.091 42.512 -0.421 RESID 94 (I): H 9.282 9.282 9.221 0.061 RESID 95 (H): N 126.782 126.782 126.493 0.289 RESID 95 (H): HA 5.110 5.110 5.151 -0.041 RESID 95 (H): C 174.655 174.655 174.365 0.290 RESID 95 (H): CA 54.334 54.334 54.625 -0.291 RESID 95 (H): CB 31.399 31.399 30.885 0.514 RESID 95 (H): H 8.690 8.690 8.542 0.148 RESID 96 (V): N 128.616 128.616 124.969 3.647 RESID 96 (V): HA 4.115 4.115 4.302 -0.187 RESID 96 (V): C 175.515 175.515 175.593 -0.078 RESID 96 (V): CA 62.502 62.502 61.325 1.177 RESID 96 (V): CB 32.332 32.332 33.054 -0.722 RESID 96 (V): H 9.082 9.082 8.714 0.368 RESID 97 (K): N 128.692 128.692 125.885 2.807 RESID 97 (K): HA 4.550 4.550 4.627 -0.077 RESID 97 (K): C 176.019 176.019 175.696 0.323 RESID 97 (K): CA 55.091 55.091 54.102 0.989 RESID 97 (K): CB 34.588 34.588 34.809 -0.221 RESID 97 (K): H 8.708 8.708 8.336 0.372 RESID 98 (K): N 122.635 122.635 120.991 1.644 RESID 98 (K): HA 4.122 4.122 4.470 -0.348 RESID 98 (K): C 176.947 176.947 176.531 0.416 RESID 98 (K): CA 57.232 57.232 56.190 1.042 RESID 98 (K): CB 32.849 32.849 33.557 -0.708 RESID 98 (K): H 8.717 8.717 8.328 0.389 RESID 99 (S): N 116.737 116.737 115.517 1.220 RESID 99 (S): HA 4.357 4.357 4.778 -0.421 RESID 99 (S): C 174.335 174.335 174.501 -0.166 RESID 99 (S): CA 58.240 58.240 58.784 -0.544 RESID 99 (S): CB 63.664 63.664 63.587 0.077 RESID 99 (S): H 8.393 8.393 8.750 -0.357 RESID 100 (D): N 122.287 122.287 120.054 2.233 RESID 100 (D): HA 4.526 4.526 4.688 -0.162 RESID 100 (D): C 175.823 175.823 176.670 -0.847 RESID 100 (D): CA 54.813 54.813 54.559 0.254 RESID 100 (D): CB 40.938 40.938 40.711 0.227 RESID 100 (D): H 8.288 8.288 8.348 -0.060 RESID 101 (F): N 118.668 118.668 120.342 -1.674 RESID 101 (F): HA 4.575 4.575 4.282 0.293 RESID 101 (F): C 175.279 175.279 176.873 -1.594 RESID 101 (F): CA 57.462 57.462 60.382 -2.920 RESID 101 (F): CB 39.557 39.557 39.623 -0.066 RESID 101 (F): H 7.923 7.923 7.848 0.075 RESID 102 (E): N 122.081 122.081 117.734 4.347 RESID 102 (E): HA 4.180 4.180 4.287 -0.107 RESID 102 (E): C 175.388 175.388 176.450 -1.062 RESID 102 (E): CA 56.308 56.308 58.112 -1.804 RESID 102 (E): CB 30.585 30.585 30.038 0.547 RESID 102 (E): H 8.138 8.138 8.831 -0.693 RESID 103 (V): N 120.545 120.545 119.656 0.889 RESID 103 (V): HA 4.024 4.024 3.894 0.130 RESID 103 (V): C 175.359 175.359 175.474 -0.115 RESID 103 (V): CA 61.673 61.673 62.383 -0.710 RESID 103 (V): CB 33.098 33.098 31.879 1.219 RESID 103 (V): H 7.934 7.934 7.651 0.283 RESID 104 (F): N 124.359 124.359 123.743 0.616 RESID 104 (F): HA 4.695 4.695 4.577 0.118 RESID 104 (F): C 174.530 174.530 175.238 -0.708 RESID 104 (F): CA 57.140 57.140 57.978 -0.838 RESID 104 (F): CB 39.964 39.964 40.237 -0.273 RESID 104 (F): H 8.340 8.340 8.321 0.019 N HA C CA CB H RESID 3 (M): 0.558 -0.207 0.194 -0.000 -1.395 0.567 RESID 4 (G): -0.293 ----- 0.951 0.480 ----- 0.023 RESID 5 (I): -0.856 -0.246 0.218 0.306 -0.590 -0.255 RESID 6 (R): -2.513 -0.175 -0.251 0.069 0.825 -0.087 RESID 7 (N): 6.946 -0.313 0.374 1.906 0.736 0.111 RESID 8 (S): 5.870 ----- -0.071 0.207 1.379 -0.356 RESID 9 (D): 2.269 0.161 -0.744 -0.752 -0.153 -0.293 RESID 10 (S): 1.658 -0.109 2.190 0.682 -0.552 0.396 RESID 11 (V): 2.596 -0.463 1.531 0.505 -1.123 -0.095 RESID 12 (K): 3.870 ----- ----- ----- ----- -0.223 RESID 13 (P): ----- 0.061 0.169 -0.398 0.464 ----- RESID 14 (T): 1.950 0.104 -0.284 0.408 0.178 0.586 RESID 15 (Q): 2.890 0.200 -0.473 -1.120 0.297 0.007 RESID 16 (Q): 2.570 -0.115 0.384 0.193 0.329 -0.030 RESID 17 (A): 3.117 -0.143 0.675 -0.010 -0.792 0.055 RESID 18 (R): 1.831 -0.095 ----- -0.336 0.179 -0.064 RESID 19 (P): ----- 0.086 -0.145 0.453 -0.196 ----- RESID 20 (T): 8.175 -0.062 -1.825 2.961 1.191 0.919 RESID 21 (V): 2.139 0.314 0.866 0.187 0.728 0.183 RESID 22 (I): 3.752 -0.242 -0.861 -1.092 -2.640 0.797 RESID 23 (R): -0.399 0.411 -0.393 -1.176 2.571 -0.324 RESID 24 (W): -5.087 -0.163 3.473 -0.411 -0.165 -0.150 RESID 25 (S): 1.661 0.092 ----- 1.322 -0.170 0.784 RESID 26 (E): ----- -0.225 -0.317 -1.573 -1.788 ----- RESID 27 (G): -0.592 ----- -0.649 -0.238 ----- 0.134 RESID 28 (G): -1.333 ----- -1.771 -0.382 ----- 0.069 RESID 29 (K): 1.841 0.170 1.507 1.103 0.763 1.639 RESID 30 (E): 3.512 -0.245 0.164 0.601 1.040 1.044 RESID 31 (V): 1.253 -0.045 -0.688 0.750 2.143 -0.622 RESID 32 (F): -1.195 0.160 0.431 -1.331 0.404 0.702 RESID 33 (I): -4.821 -0.085 -0.082 0.383 1.441 0.144 RESID 34 (S): -4.378 -0.285 -1.281 0.078 1.919 -0.048 RESID 35 (G): -2.656 ----- 0.072 1.739 ----- 0.093 RESID 36 (S): -0.664 -0.928 0.095 0.123 -1.343 1.045 RESID 37 (F): 0.009 0.189 -0.209 -1.823 0.019 -1.484 RESID 38 (N): 3.783 0.262 0.961 -0.467 -2.549 -0.346 RESID 39 (N): -1.063 -0.153 -1.564 0.429 0.026 -0.084 RESID 40 (W): 1.229 -0.135 0.641 -0.336 -1.736 0.687 RESID 41 (S): -0.893 -0.425 0.616 1.467 0.331 -0.724 RESID 42 (T): -2.994 0.168 2.584 -1.931 1.537 -0.700 RESID 43 (K): -4.447 -0.092 -1.148 0.067 -0.100 0.102 RESID 44 (I): 2.036 0.066 ----- 0.330 1.417 0.437 RESID 45 (P): ----- -0.045 -1.774 0.183 -0.112 ----- RESID 46 (L): -2.535 0.004 ----- 1.653 -0.263 0.619 RESID 47 (I): ----- 0.468 -0.145 -1.685 2.641 ----- RESID 48 (K): -1.119 -0.006 0.666 -0.271 0.101 0.307 RESID 49 (S): 3.356 -0.235 ----- 0.189 -2.063 0.514 RESID 50 (H): ----- -0.254 ----- -0.463 -2.202 ----- RESID 51 (N): ----- 0.178 -0.170 -0.367 -0.033 ----- RESID 52 (D): 4.717 0.505 -0.007 0.237 1.293 0.620 RESID 53 (F): 0.531 0.387 -0.295 -1.002 1.437 -0.162 RESID 54 (V): 5.365 0.468 ----- 0.434 0.560 1.240 RESID 55 (A): ----- -0.071 -1.009 0.666 -0.499 ----- RESID 56 (I): -0.443 0.193 0.594 1.399 -0.771 -0.077 RESID 57 (L): 6.279 -0.069 -0.303 -0.786 0.229 0.712 RESID 58 (D): 2.958 0.046 -0.582 -0.855 0.026 0.278 RESID 59 (L): -0.107 -0.153 ----- -0.772 -0.373 -0.619 RESID 60 (P): ----- 0.092 -0.421 -0.701 0.004 ----- RESID 61 (E): -2.503 -0.090 0.220 -0.163 1.052 -0.032 RESID 62 (G): -3.562 ----- -0.306 -1.618 ----- 0.427 RESID 63 (E): -2.922 -0.022 0.738 0.313 -0.655 -0.253 RESID 64 (H): -0.348 -0.290 0.784 0.378 0.312 -0.253 RESID 65 (Q): 2.768 0.750 1.213 -1.284 0.514 -0.156 RESID 66 (Y): -3.654 -0.170 -2.147 2.306 -0.901 1.167 RESID 67 (K): 0.320 -0.036 -1.658 1.855 0.350 0.479 RESID 68 (F): -3.789 0.269 -1.612 0.495 0.258 0.158 RESID 69 (F): 1.938 -0.268 1.221 -0.770 -0.409 0.350 RESID 70 (V): 1.138 -0.196 0.443 0.797 -1.246 0.656 RESID 71 (D): 3.440 0.062 -0.032 0.935 -0.364 -0.258 RESID 72 (G): -3.140 ----- -0.028 0.070 ----- -0.912 RESID 73 (Q): 3.606 0.127 0.882 0.252 1.242 0.359 RESID 74 (W): 1.587 0.587 0.155 -0.606 0.004 0.104 RESID 75 (V): 2.602 0.416 -1.059 1.029 1.184 1.321 RESID 76 (H): 3.702 0.373 -0.393 -0.039 0.137 -0.309 RESID 77 (D): -0.273 -0.017 ----- -0.291 -0.329 1.588 RESID 78 (P): ----- -0.030 -0.195 -0.614 -0.185 ----- RESID 79 (S): 1.674 0.043 -1.121 -0.110 0.231 0.537 RESID 80 (E): 1.867 0.279 ----- -0.720 0.524 -0.524 RESID 81 (P): ----- -0.018 1.293 0.563 -1.843 ----- RESID 82 (V): -2.235 0.582 0.617 -1.374 3.339 0.318 RESID 83 (V): -4.734 -0.049 -0.738 -1.160 -1.171 0.196 RESID 84 (T): -2.806 0.341 0.763 -1.574 0.421 -0.074 RESID 85 (S): 2.462 0.176 ----- -1.792 1.026 0.728 RESID 86 (Q): ----- -0.004 0.566 -0.285 -0.019 ----- RESID 87 (L): -2.600 -0.184 0.015 0.451 1.673 0.242 RESID 88 (G): 0.258 ----- 0.106 -0.574 ----- 0.094 RESID 89 (T): 0.804 -0.267 -1.381 0.702 -0.404 -0.308 RESID 90 (I): -2.200 0.258 -0.287 -0.704 1.670 -0.232 RESID 91 (N): 2.267 0.385 2.356 -0.859 0.865 -0.240 RESID 92 (N): -1.542 0.913 0.066 0.945 2.678 0.261 RESID 93 (L): -0.062 0.544 0.715 -0.440 1.608 -0.061 RESID 94 (I): -0.944 0.335 -1.202 -0.597 -0.421 0.061 RESID 95 (H): 0.289 -0.041 0.290 -0.291 0.514 0.148 RESID 96 (V): 3.647 -0.187 -0.078 1.177 -0.722 0.368 RESID 97 (K): 2.807 -0.077 0.323 0.989 -0.221 0.372 RESID 98 (K): 1.644 -0.348 0.416 1.042 -0.708 0.389 RESID 99 (S): 1.220 -0.421 -0.166 -0.544 0.077 -0.357 RESID 100 (D): 2.233 -0.162 -0.847 0.254 0.227 -0.060 RESID 101 (F): -1.674 0.293 -1.594 -2.920 -0.066 0.075 RESID 102 (E): 4.347 -0.107 -1.062 -1.804 0.547 -0.693 RESID 103 (V): 0.889 0.130 -0.115 -0.710 1.219 0.283 RESID 104 (F): 0.616 0.118 -0.708 -0.838 -0.273 0.019 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 91 Average Difference: -0.736 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 107 Average Difference: -0.011 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 91 Average Difference: 0.005 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 102 Average Difference: 0.069 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 95 Average Difference: -0.184 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 91 Average Difference: -0.156 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.009 6.600 RESID 2 (A): HA 4.336 4.336 4.267 0.069 RESID 2 (A): C 177.730 177.730 178.392 -0.662 RESID 2 (A): CA 52.590 52.590 53.321 -0.731 RESID 2 (A): CB 19.509 19.509 19.115 0.394 RESID 2 (A): H 8.252 8.252 8.116 0.136 RESID 3 (M): N 119.597 119.597 119.755 -0.158 RESID 3 (M): HA 4.457 4.457 4.442 0.015 RESID 3 (M): C 176.640 176.640 176.134 0.506 RESID 3 (M): CA 55.433 55.433 55.235 0.198 RESID 3 (M): CB 32.141 32.141 33.364 -1.223 RESID 3 (M): H 8.526 8.526 7.596 0.930 RESID 4 (G): N 110.104 110.104 112.982 -2.878 RESID 4 (G): C 173.846 173.846 172.918 0.928 RESID 4 (G): CA 45.289 45.289 44.713 0.576 RESID 4 (G): H 8.388 8.388 8.486 -0.098 RESID 5 (I): N 120.177 120.177 118.493 1.684 RESID 5 (I): HA 4.142 4.142 4.251 -0.109 RESID 5 (I): C 176.245 176.245 175.226 1.019 RESID 5 (I): CA 60.706 60.706 61.143 -0.437 RESID 5 (I): CB 38.686 38.686 39.504 -0.818 RESID 5 (I): H 7.995 7.995 7.976 0.019 RESID 6 (R): N 125.295 125.295 124.442 0.853 RESID 6 (R): HA 4.347 4.347 4.071 0.276 RESID 6 (R): C 174.908 174.908 174.824 0.084 RESID 6 (R): CA 55.812 55.812 56.173 -0.361 RESID 6 (R): CB 30.829 30.829 29.094 1.735 RESID 6 (R): H 8.451 8.451 8.548 -0.097 RESID 7 (N): N 125.979 125.979 118.269 7.710 RESID 7 (N): HA 4.483 4.483 4.608 -0.125 RESID 7 (N): C 175.993 175.993 175.766 0.227 RESID 7 (N): CA 54.699 54.699 53.322 1.377 RESID 7 (N): CB 40.744 40.744 39.148 1.596 RESID 7 (N): H 8.072 8.072 8.239 -0.167 RESID 8 (S): N 120.939 120.939 116.243 4.696 RESID 8 (S): C 174.402 174.402 174.167 0.235 RESID 8 (S): CA 58.678 58.678 57.946 0.733 RESID 8 (S): CB 63.735 63.735 63.891 -0.156 RESID 8 (S): H 8.363 8.363 8.255 0.108 RESID 9 (D): N 122.169 122.169 119.366 2.803 RESID 9 (D): HA 4.612 4.612 4.558 0.054 RESID 9 (D): C 176.302 176.302 175.493 0.809 RESID 9 (D): CA 54.667 54.667 54.392 0.275 RESID 9 (D): CB 41.092 41.092 40.615 0.477 RESID 9 (D): H 8.334 8.334 8.247 0.087 RESID 10 (S): N 115.330 115.330 114.576 0.754 RESID 10 (S): HA 4.408 4.408 4.192 0.216 RESID 10 (S): C 174.338 174.338 173.780 0.558 RESID 10 (S): CA 58.421 58.421 58.405 0.016 RESID 10 (S): CB 63.749 63.749 61.830 1.919 RESID 10 (S): H 8.130 8.130 8.040 0.090 RESID 11 (V): N 121.719 121.719 116.848 4.871 RESID 11 (V): HA 4.088 4.088 4.419 -0.331 RESID 11 (V): C 175.837 175.837 175.270 0.567 RESID 11 (V): CA 61.972 61.972 60.812 1.160 RESID 11 (V): CB 32.508 32.508 32.418 0.090 RESID 11 (V): H 8.040 8.040 7.978 0.062 RESID 12 (K): N 126.544 126.544 129.068 -2.524 RESID 12 (K): H 8.349 8.349 8.525 -0.176 RESID 13 (P): HA 4.459 4.459 4.630 -0.171 RESID 13 (P): C 177.038 177.038 176.254 0.784 RESID 13 (P): CA 62.868 62.868 63.260 -0.392 RESID 13 (P): CB 32.182 32.182 31.961 0.221 RESID 14 (T): N 114.515 114.515 115.157 -0.642 RESID 14 (T): HA 4.255 4.255 4.208 0.047 RESID 14 (T): C 174.477 174.477 174.301 0.176 RESID 14 (T): CA 61.813 61.813 62.689 -0.876 RESID 14 (T): CB 69.675 69.675 69.152 0.523 RESID 14 (T): H 8.234 8.234 7.550 0.684 RESID 15 (Q): N 122.586 122.586 119.088 3.498 RESID 15 (Q): HA 4.346 4.346 4.005 0.341 RESID 15 (Q): C 175.452 175.452 174.765 0.687 RESID 15 (Q): CA 55.562 55.562 56.655 -1.093 RESID 15 (Q): CB 29.535 29.535 27.621 1.914 RESID 15 (Q): H 8.380 8.380 8.656 -0.276 RESID 16 (Q): N 122.137 122.137 118.095 4.042 RESID 16 (Q): HA 4.260 4.260 4.424 -0.164 RESID 16 (Q): C 175.050 175.050 174.626 0.424 RESID 16 (Q): CA 55.542 55.542 55.373 0.168 RESID 16 (Q): CB 29.726 29.726 30.902 -1.176 RESID 16 (Q): H 8.457 8.457 8.465 -0.008 RESID 17 (A): N 125.292 125.292 122.100 3.192 RESID 17 (A): HA 4.311 4.311 4.782 -0.471 RESID 17 (A): C 176.628 176.628 176.291 0.337 RESID 17 (A): CA 51.712 51.712 51.638 0.074 RESID 17 (A): CB 19.967 19.967 21.154 -1.187 RESID 17 (A): H 8.323 8.323 8.413 -0.090 RESID 18 (R): N 122.106 122.106 120.381 1.725 RESID 18 (R): HA 4.621 4.621 4.685 -0.064 RESID 18 (R): CA 53.226 53.226 53.970 -0.744 RESID 18 (R): CB 30.775 30.775 30.690 0.085 RESID 18 (R): H 8.591 8.591 8.505 0.086 RESID 19 (P): HA 4.584 4.584 4.438 0.146 RESID 19 (P): C 176.098 176.098 176.236 -0.138 RESID 19 (P): CA 62.961 62.961 62.492 0.469 RESID 19 (P): CB 32.145 32.145 32.284 -0.139 RESID 20 (T): N 121.694 121.694 113.638 8.056 RESID 20 (T): HA 4.228 4.228 4.353 -0.125 RESID 20 (T): C 172.413 172.413 174.371 -1.958 RESID 20 (T): CA 62.891 62.891 60.303 2.588 RESID 20 (T): CB 71.036 71.036 70.338 0.698 RESID 20 (T): H 9.046 9.046 8.214 0.832 RESID 21 (V): N 127.141 127.141 126.016 1.125 RESID 21 (V): HA 4.547 4.547 4.173 0.374 RESID 21 (V): C 175.345 175.345 174.671 0.674 RESID 21 (V): CA 61.780 61.780 62.143 -0.363 RESID 21 (V): CB 32.259 32.259 31.909 0.350 RESID 21 (V): H 8.572 8.572 8.259 0.313 RESID 22 (I): N 130.341 130.341 127.332 3.009 RESID 22 (I): HA 4.293 4.293 4.502 -0.209 RESID 22 (I): C 173.794 173.794 174.322 -0.528 RESID 22 (I): CA 59.451 59.451 60.465 -1.014 RESID 22 (I): CB 39.664 39.664 42.428 -2.764 RESID 22 (I): H 8.913 8.913 8.231 0.682 RESID 23 (R): N 125.596 125.596 125.327 0.269 RESID 23 (R): HA 5.509 5.509 5.082 0.427 RESID 23 (R): C 174.125 174.125 174.511 -0.386 RESID 23 (R): CA 54.005 54.005 55.020 -1.015 RESID 23 (R): CB 34.584 34.584 31.869 2.715 RESID 23 (R): H 8.595 8.595 8.654 -0.059 RESID 24 (W): N 123.124 123.124 127.171 -4.047 RESID 24 (W): HA 4.787 4.787 4.864 -0.077 RESID 24 (W): C 177.208 177.208 173.382 3.826 RESID 24 (W): CA 55.974 55.974 56.495 -0.521 RESID 24 (W): CB 32.407 32.407 32.364 0.043 RESID 24 (W): H 9.098 9.098 9.127 -0.029 RESID 25 (S): N 123.623 123.623 121.724 1.899 RESID 25 (S): HA 4.827 4.827 4.607 0.220 RESID 25 (S): CA 58.442 58.442 57.446 0.996 RESID 25 (S): CB 63.993 63.993 63.873 0.120 RESID 25 (S): H 8.837 8.837 7.998 0.839 RESID 26 (E): HA 4.141 4.141 4.497 -0.356 RESID 26 (E): C 175.915 175.915 176.079 -0.164 RESID 26 (E): CA 55.264 55.264 56.725 -1.462 RESID 26 (E): CB 29.284 29.284 30.472 -1.188 RESID 27 (G): N 109.186 109.186 107.728 1.458 RESID 27 (G): C 173.380 173.380 174.800 -1.420 RESID 27 (G): CA 44.632 44.632 45.235 -0.603 RESID 27 (G): H 8.434 8.434 8.698 -0.264 RESID 28 (G): N 106.478 106.478 108.380 -1.902 RESID 28 (G): C 172.572 172.572 174.332 -1.760 RESID 28 (G): CA 43.697 43.697 44.266 -0.569 RESID 28 (G): H 7.948 7.948 7.901 0.047 RESID 29 (K): N 120.742 120.742 118.189 2.553 RESID 29 (K): HA 4.615 4.615 4.516 0.099 RESID 29 (K): C 177.173 177.173 175.841 1.332 RESID 29 (K): CA 57.951 57.951 56.937 1.014 RESID 29 (K): CB 33.835 33.835 33.285 0.550 RESID 29 (K): H 10.077 10.077 8.488 1.589 RESID 30 (E): N 121.578 121.578 117.563 4.015 RESID 30 (E): HA 4.197 4.197 4.408 -0.211 RESID 30 (E): C 173.541 173.541 173.240 0.301 RESID 30 (E): CA 55.980 55.980 55.502 0.478 RESID 30 (E): CB 32.473 32.473 31.985 0.488 RESID 30 (E): H 8.810 8.810 7.706 1.104 RESID 31 (V): N 124.182 124.182 121.854 2.328 RESID 31 (V): HA 4.540 4.540 4.658 -0.118 RESID 31 (V): C 173.552 173.552 173.904 -0.352 RESID 31 (V): CA 61.235 61.235 60.600 0.635 RESID 31 (V): CB 35.261 35.261 33.202 2.059 RESID 31 (V): H 7.704 7.704 8.254 -0.550 RESID 32 (F): N 123.930 123.930 124.760 -0.830 RESID 32 (F): HA 5.567 5.567 5.474 0.093 RESID 32 (F): C 174.872 174.872 174.423 0.449 RESID 32 (F): CA 54.985 54.985 56.203 -1.218 RESID 32 (F): CB 44.349 44.349 43.908 0.441 RESID 32 (F): H 8.856 8.856 8.218 0.638 RESID 33 (I): N 116.493 116.493 120.757 -4.264 RESID 33 (I): HA 5.480 5.480 5.517 -0.037 RESID 33 (I): C 174.067 174.067 174.158 -0.091 RESID 33 (I): CA 59.509 59.509 59.156 0.353 RESID 33 (I): CB 43.294 43.294 41.809 1.485 RESID 33 (I): H 9.316 9.316 9.174 0.142 RESID 34 (S): N 116.962 116.962 121.539 -4.577 RESID 34 (S): HA 4.496 4.496 4.785 -0.289 RESID 34 (S): C 170.691 170.691 171.905 -1.214 RESID 34 (S): CA 57.343 57.343 57.078 0.265 RESID 34 (S): CB 67.249 67.249 65.234 2.015 RESID 34 (S): H 8.518 8.518 8.600 -0.082 RESID 35 (G): N 106.806 106.806 109.148 -2.342 RESID 35 (G): C 172.451 172.451 172.320 0.131 RESID 35 (G): CA 45.061 45.061 43.502 1.559 RESID 35 (G): H 7.200 7.200 6.956 0.244 RESID 36 (S): N 115.550 115.550 115.954 -0.404 RESID 36 (S): HA 3.388 3.388 4.325 -0.937 RESID 36 (S): C 177.094 177.094 176.997 0.097 RESID 36 (S): CA 60.882 60.882 60.910 -0.028 RESID 36 (S): CB 61.978 61.978 63.526 -1.548 RESID 36 (S): H 8.952 8.952 7.862 1.090 RESID 37 (F): N 118.633 118.633 118.958 -0.325 RESID 37 (F): HA 4.461 4.461 4.294 0.167 RESID 37 (F): C 175.254 175.254 175.655 -0.401 RESID 37 (F): CA 56.756 56.756 57.901 -1.145 RESID 37 (F): CB 37.763 37.763 38.176 -0.413 RESID 37 (F): H 6.475 6.475 7.786 -1.311 RESID 38 (N): N 119.885 119.885 116.266 3.619 RESID 38 (N): HA 4.940 4.940 4.685 0.255 RESID 38 (N): C 175.954 175.954 174.931 1.023 RESID 38 (N): CA 51.281 51.281 51.870 -0.589 RESID 38 (N): CB 37.201 37.201 39.762 -2.561 RESID 38 (N): H 6.610 6.610 7.033 -0.423 RESID 39 (N): N 117.264 117.264 118.449 -1.185 RESID 39 (N): HA 4.310 4.310 4.491 -0.181 RESID 39 (N): C 173.171 173.171 174.883 -1.712 RESID 39 (N): CA 54.788 54.788 54.400 0.388 RESID 39 (N): CB 36.994 36.994 37.239 -0.245 RESID 39 (N): H 7.822 7.822 7.687 0.135 RESID 40 (W): N 113.463 113.463 114.461 -0.998 RESID 40 (W): HA 4.001 4.001 4.192 -0.191 RESID 40 (W): C 177.457 177.457 175.580 1.877 RESID 40 (W): CA 57.585 57.585 57.903 -0.318 RESID 40 (W): CB 24.787 24.787 26.208 -1.421 RESID 40 (W): H 8.300 8.300 7.640 0.660 RESID 41 (S): N 113.321 113.321 113.862 -0.541 RESID 41 (S): HA 4.216 4.216 4.591 -0.375 RESID 41 (S): C 174.913 174.913 174.246 0.667 RESID 41 (S): CA 60.460 60.460 58.806 1.654 RESID 41 (S): CB 64.591 64.591 64.407 0.184 RESID 41 (S): H 7.549 7.549 8.462 -0.913 RESID 42 (T): N 112.097 112.097 114.926 -2.829 RESID 42 (T): HA 4.576 4.576 4.356 0.220 RESID 42 (T): C 174.798 174.798 172.052 2.746 RESID 42 (T): CA 59.920 59.920 62.048 -2.128 RESID 42 (T): CB 71.457 71.457 70.260 1.197 RESID 42 (T): H 7.088 7.088 7.764 -0.676 RESID 43 (K): N 122.104 122.104 126.788 -4.684 RESID 43 (K): HA 4.672 4.672 4.523 0.149 RESID 43 (K): C 174.839 174.839 176.043 -1.204 RESID 43 (K): CA 55.293 55.293 55.300 -0.007 RESID 43 (K): CB 33.338 33.338 33.255 0.083 RESID 43 (K): H 8.466 8.466 8.337 0.129 RESID 44 (I): N 128.655 128.655 127.381 1.274 RESID 44 (I): HA 4.628 4.628 4.533 0.095 RESID 44 (I): CA 58.572 58.572 58.363 0.209 RESID 44 (I): CB 40.104 40.104 38.691 1.413 RESID 44 (I): H 9.596 9.596 9.025 0.571 RESID 45 (P): HA 4.305 4.305 4.381 -0.076 RESID 45 (P): C 174.315 174.315 176.061 -1.746 RESID 45 (P): CA 62.731 62.731 62.556 0.175 RESID 45 (P): CB 32.246 32.246 32.353 -0.107 RESID 46 (L): N 122.198 122.198 124.723 -2.525 RESID 46 (L): HA 4.513 4.513 4.487 0.026 RESID 46 (L): CA 55.553 55.553 53.836 1.717 RESID 46 (L): CB 42.810 42.810 42.906 -0.096 RESID 46 (L): H 8.157 8.157 7.585 0.572 RESID 47 (I): HA 4.350 4.350 3.842 0.508 RESID 47 (I): C 175.903 175.903 175.928 -0.025 RESID 47 (I): CA 59.414 59.414 60.968 -1.554 RESID 47 (I): CB 39.396 39.396 36.458 2.938 RESID 48 (K): N 128.033 128.033 129.214 -1.181 RESID 48 (K): HA 3.906 3.906 3.851 0.055 RESID 48 (K): C 176.252 176.252 175.513 0.739 RESID 48 (K): CA 56.702 56.702 56.913 -0.211 RESID 48 (K): CB 32.596 32.596 32.480 0.116 RESID 48 (K): H 8.661 8.661 8.328 0.333 RESID 49 (S): N 122.194 122.194 118.890 3.304 RESID 49 (S): HA 4.367 4.367 4.553 -0.186 RESID 49 (S): CA 56.282 56.282 55.537 0.745 RESID 49 (S): CB 62.849 62.849 64.851 -2.002 RESID 49 (S): H 8.638 8.638 8.069 0.569 RESID 50 (H): HA 4.042 4.042 4.321 -0.279 RESID 50 (H): CA 57.984 57.984 58.069 -0.085 RESID 50 (H): CB 27.897 27.897 29.719 -1.822 RESID 51 (N): HA 4.715 4.715 4.627 0.088 RESID 51 (N): C 174.091 174.091 173.896 0.195 RESID 51 (N): CA 53.776 53.776 54.068 -0.292 RESID 51 (N): CB 39.134 39.134 39.613 -0.479 RESID 52 (D): N 119.149 119.149 114.780 4.369 RESID 52 (D): HA 4.962 4.962 4.506 0.456 RESID 52 (D): C 174.069 174.069 174.105 -0.036 RESID 52 (D): CA 53.544 53.544 53.058 0.486 RESID 52 (D): CB 43.556 43.556 42.117 1.439 RESID 52 (D): H 8.031 8.031 7.344 0.687 RESID 53 (F): N 118.169 118.169 117.235 0.934 RESID 53 (F): HA 5.150 5.150 4.629 0.521 RESID 53 (F): C 175.583 175.583 175.884 -0.301 RESID 53 (F): CA 57.372 57.372 58.450 -1.078 RESID 53 (F): CB 41.891 41.891 40.305 1.586 RESID 53 (F): H 8.534 8.534 8.722 -0.188 RESID 54 (V): N 118.983 118.983 120.964 -1.981 RESID 54 (V): HA 5.325 5.325 4.623 0.702 RESID 54 (V): CA 60.134 60.134 61.112 -0.978 RESID 54 (V): CB 36.749 36.749 36.633 0.116 RESID 54 (V): H 9.324 9.324 7.986 1.338 RESID 55 (A): HA 4.707 4.707 4.670 0.037 RESID 55 (A): C 174.786 174.786 175.723 -0.937 RESID 55 (A): CA 50.887 50.887 50.377 0.510 RESID 55 (A): CB 21.688 21.688 21.425 0.263 RESID 56 (I): N 120.457 120.457 120.102 0.355 RESID 56 (I): HA 4.552 4.552 4.316 0.236 RESID 56 (I): C 175.419 175.419 174.376 1.043 RESID 56 (I): CA 60.922 60.922 59.601 1.321 RESID 56 (I): CB 38.491 38.491 38.471 0.020 RESID 56 (I): H 8.239 8.239 8.316 -0.077 RESID 57 (L): N 127.392 127.392 123.417 3.975 RESID 57 (L): HA 4.506 4.506 4.643 -0.137 RESID 57 (L): C 175.108 175.108 175.055 0.053 RESID 57 (L): CA 52.742 52.742 52.630 0.112 RESID 57 (L): CB 45.170 45.170 45.888 -0.718 RESID 57 (L): H 8.828 8.828 7.898 0.930 RESID 58 (D): N 124.255 124.255 121.724 2.531 RESID 58 (D): HA 4.628 4.628 4.702 -0.074 RESID 58 (D): C 175.066 175.066 176.156 -1.090 RESID 58 (D): CA 52.941 52.941 54.544 -1.603 RESID 58 (D): CB 39.707 39.707 40.302 -0.595 RESID 58 (D): H 8.571 8.571 8.322 0.249 RESID 59 (L): N 124.092 124.092 126.035 -1.943 RESID 59 (L): HA 4.535 4.535 4.697 -0.162 RESID 59 (L): CA 50.873 50.873 51.593 -0.719 RESID 59 (L): CB 43.034 43.034 43.210 -0.176 RESID 59 (L): H 7.681 7.681 8.427 -0.746 RESID 60 (P): HA 4.601 4.601 4.495 0.106 RESID 60 (P): C 175.599 175.599 175.932 -0.333 RESID 60 (P): CA 61.482 61.482 62.160 -0.679 RESID 60 (P): CB 32.668 32.668 32.717 -0.049 RESID 61 (E): N 119.164 119.164 121.668 -2.504 RESID 61 (E): HA 3.859 3.859 3.992 -0.133 RESID 61 (E): C 176.121 176.121 175.676 0.445 RESID 61 (E): CA 57.458 57.458 57.745 -0.287 RESID 61 (E): CB 30.249 30.249 29.061 1.188 RESID 61 (E): H 8.500 8.500 8.562 -0.062 RESID 62 (G): N 111.529 111.529 115.033 -3.504 RESID 62 (G): C 171.313 171.313 171.812 -0.499 RESID 62 (G): CA 43.469 43.469 44.971 -1.502 RESID 62 (G): H 8.845 8.845 8.586 0.259 RESID 63 (E): N 119.100 119.100 122.417 -3.317 RESID 63 (E): HA 4.782 4.782 4.859 -0.077 RESID 63 (E): C 175.530 175.530 174.150 1.380 RESID 63 (E): CA 54.978 54.978 54.846 0.132 RESID 63 (E): CB 31.383 31.383 32.514 -1.131 RESID 63 (E): H 8.015 8.015 8.180 -0.165 RESID 64 (H): N 121.786 121.786 121.176 0.610 RESID 64 (H): HA 4.817 4.817 5.088 -0.271 RESID 64 (H): C 174.358 174.358 173.520 0.838 RESID 64 (H): CA 54.970 54.970 54.745 0.225 RESID 64 (H): CB 34.109 34.109 33.071 1.038 RESID 64 (H): H 8.830 8.830 8.948 -0.118 RESID 65 (Q): N 121.667 121.667 119.339 2.328 RESID 65 (Q): HA 5.761 5.761 4.933 0.828 RESID 65 (Q): C 175.833 175.833 174.503 1.330 RESID 65 (Q): CA 53.833 53.833 54.943 -1.109 RESID 65 (Q): CB 32.265 32.265 31.751 0.514 RESID 65 (Q): H 8.637 8.637 8.887 -0.250 RESID 66 (Y): N 116.908 116.908 120.608 -3.700 RESID 66 (Y): HA 5.175 5.175 5.227 -0.052 RESID 66 (Y): C 171.751 171.751 173.816 -2.065 RESID 66 (Y): CA 56.983 56.983 54.707 2.276 RESID 66 (Y): CB 40.730 40.730 41.368 -0.638 RESID 66 (Y): H 8.894 8.894 8.435 0.459 RESID 67 (K): N 118.307 118.307 118.178 0.129 RESID 67 (K): HA 4.633 4.633 4.974 -0.341 RESID 67 (K): C 173.317 173.317 175.058 -1.741 RESID 67 (K): CA 56.876 56.876 54.882 1.994 RESID 67 (K): CB 37.200 37.200 36.915 0.285 RESID 67 (K): H 8.927 8.927 8.433 0.494 RESID 68 (F): N 118.691 118.691 122.586 -3.895 RESID 68 (F): HA 5.531 5.531 5.304 0.227 RESID 68 (F): C 173.861 173.861 175.540 -1.679 RESID 68 (F): CA 56.948 56.948 56.456 0.492 RESID 68 (F): CB 41.272 41.272 41.070 0.202 RESID 68 (F): H 8.436 8.436 8.309 0.127 RESID 69 (F): N 125.718 125.718 123.736 1.982 RESID 69 (F): HA 4.723 4.723 5.043 -0.320 RESID 69 (F): C 174.574 174.574 173.243 1.331 RESID 69 (F): CA 55.836 55.836 56.727 -0.892 RESID 69 (F): CB 40.156 40.156 40.883 -0.727 RESID 69 (F): H 9.000 9.000 8.636 0.364 RESID 70 (V): N 126.808 126.808 125.061 1.747 RESID 70 (V): HA 4.323 4.323 4.801 -0.478 RESID 70 (V): C 175.641 175.641 175.521 0.120 RESID 70 (V): CA 60.508 60.508 59.702 0.806 RESID 70 (V): CB 33.470 33.470 34.869 -1.399 RESID 70 (V): H 8.688 8.688 7.818 0.870 RESID 71 (D): N 128.747 128.747 122.938 5.809 RESID 71 (D): HA 4.235 4.235 4.225 0.010 RESID 71 (D): C 176.119 176.119 176.372 -0.253 RESID 71 (D): CA 55.649 55.649 55.077 0.572 RESID 71 (D): CB 39.629 39.629 39.034 0.595 RESID 71 (D): H 8.890 8.890 8.996 -0.106 RESID 72 (G): N 100.856 100.856 103.869 -3.013 RESID 72 (G): C 173.149 173.149 173.139 0.010 RESID 72 (G): CA 45.255 45.255 45.348 -0.093 RESID 72 (G): H 7.437 7.437 8.535 -1.098 RESID 73 (Q): N 117.716 117.716 113.836 3.880 RESID 73 (Q): HA 4.480 4.480 4.321 0.159 RESID 73 (Q): C 173.981 173.981 173.109 0.872 RESID 73 (Q): CA 53.285 53.285 53.054 0.231 RESID 73 (Q): CB 31.910 31.910 30.525 1.385 RESID 73 (Q): H 6.923 6.923 6.385 0.538 RESID 74 (W): N 123.738 123.738 121.452 2.286 RESID 74 (W): HA 5.813 5.813 5.111 0.702 RESID 74 (W): C 177.239 177.239 177.032 0.207 RESID 74 (W): CA 56.788 56.788 57.503 -0.715 RESID 74 (W): CB 29.918 29.918 29.965 -0.047 RESID 74 (W): H 8.836 8.836 8.691 0.145 RESID 75 (V): N 121.900 121.900 121.226 0.674 RESID 75 (V): HA 4.986 4.986 4.784 0.202 RESID 75 (V): C 172.903 172.903 173.923 -1.020 RESID 75 (V): CA 60.625 60.625 59.294 1.331 RESID 75 (V): CB 36.654 36.654 35.789 0.865 RESID 75 (V): H 10.049 10.049 8.723 1.326 RESID 76 (H): N 119.400 119.400 116.309 3.091 RESID 76 (H): HA 5.578 5.578 5.288 0.290 RESID 76 (H): C 173.084 173.084 173.524 -0.440 RESID 76 (H): CA 54.260 54.260 54.498 -0.239 RESID 76 (H): CB 32.807 32.807 32.668 0.139 RESID 76 (H): H 7.758 7.758 8.285 -0.527 RESID 77 (D): N 121.057 121.057 121.277 -0.220 RESID 77 (D): HA 5.104 5.104 5.199 -0.095 RESID 77 (D): CA 50.464 50.464 50.662 -0.198 RESID 77 (D): CB 42.269 42.269 43.086 -0.817 RESID 77 (D): H 10.717 10.717 8.976 1.741 RESID 78 (P): HA 4.535 4.535 4.531 0.004 RESID 78 (P): C 177.387 177.387 177.271 0.116 RESID 78 (P): CA 63.597 63.597 64.179 -0.582 RESID 78 (P): CB 32.326 32.326 32.541 -0.215 RESID 79 (S): N 116.058 116.058 112.924 3.134 RESID 79 (S): HA 4.477 4.477 4.393 0.084 RESID 79 (S): C 173.819 173.819 174.979 -1.160 RESID 79 (S): CA 59.369 59.369 59.094 0.275 RESID 79 (S): CB 63.875 63.875 63.598 0.277 RESID 79 (S): H 8.853 8.853 8.162 0.691 RESID 80 (E): N 122.620 122.620 120.342 2.278 RESID 80 (E): HA 4.959 4.959 4.716 0.243 RESID 80 (E): CA 53.401 53.401 53.857 -0.456 RESID 80 (E): CB 30.620 30.620 29.822 0.798 RESID 80 (E): H 7.332 7.332 7.458 -0.126 RESID 81 (P): HA 4.439 4.439 4.473 -0.034 RESID 81 (P): C 177.020 177.020 175.946 1.074 RESID 81 (P): CA 63.696 63.696 62.906 0.790 RESID 81 (P): CB 28.219 28.219 30.170 -1.951 RESID 82 (V): N 114.720 114.720 117.977 -3.257 RESID 82 (V): HA 5.467 5.467 4.815 0.652 RESID 82 (V): C 175.787 175.787 174.775 1.012 RESID 82 (V): CA 58.599 58.599 59.626 -1.027 RESID 82 (V): CB 36.758 36.758 33.749 3.009 RESID 82 (V): H 8.221 8.221 7.948 0.273 RESID 83 (V): N 117.999 117.999 123.695 -5.696 RESID 83 (V): HA 4.410 4.410 4.401 0.009 RESID 83 (V): C 173.384 173.384 174.558 -1.174 RESID 83 (V): CA 59.533 59.533 60.132 -0.599 RESID 83 (V): CB 35.305 35.305 35.177 0.128 RESID 83 (V): H 8.898 8.898 8.973 -0.075 RESID 84 (T): N 120.469 120.469 122.703 -2.234 RESID 84 (T): HA 4.751 4.751 4.406 0.345 RESID 84 (T): C 174.975 174.975 174.060 0.915 RESID 84 (T): CA 61.446 61.446 62.836 -1.390 RESID 84 (T): CB 68.959 68.959 68.332 0.627 RESID 84 (T): H 8.309 8.309 8.428 -0.119 RESID 85 (S): N 123.544 123.544 121.479 2.065 RESID 85 (S): HA 4.533 4.533 4.408 0.125 RESID 85 (S): CA 57.027 57.027 57.262 -0.235 RESID 85 (S): CB 65.264 65.264 64.428 0.836 RESID 85 (S): H 9.137 9.137 8.319 0.818 RESID 86 (Q): HA 4.092 4.092 4.155 -0.063 RESID 86 (Q): C 176.451 176.451 176.175 0.276 RESID 86 (Q): CA 58.070 58.070 58.053 0.017 RESID 86 (Q): CB 28.135 28.135 28.313 -0.178 RESID 87 (L): N 117.032 117.032 118.948 -1.916 RESID 87 (L): HA 4.259 4.259 4.407 -0.148 RESID 87 (L): C 177.470 177.470 177.534 -0.064 RESID 87 (L): CA 54.650 54.650 54.567 0.083 RESID 87 (L): CB 41.676 41.676 40.982 0.694 RESID 87 (L): H 7.692 7.692 8.096 -0.404 RESID 88 (G): N 107.770 107.770 108.680 -0.910 RESID 88 (G): C 174.029 174.029 173.891 0.138 RESID 88 (G): CA 45.262 45.262 45.520 -0.258 RESID 88 (G): H 7.932 7.932 8.178 -0.246 RESID 89 (T): N 112.596 112.596 112.867 -0.271 RESID 89 (T): HA 4.259 4.259 4.562 -0.303 RESID 89 (T): C 172.837 172.837 174.502 -1.665 RESID 89 (T): CA 60.743 60.743 59.655 1.088 RESID 89 (T): CB 69.845 69.845 70.046 -0.201 RESID 89 (T): H 7.148 7.148 7.232 -0.084 RESID 90 (I): N 123.927 123.927 127.461 -3.534 RESID 90 (I): HA 4.410 4.410 4.160 0.250 RESID 90 (I): C 175.007 175.007 175.220 -0.213 RESID 90 (I): CA 60.551 60.551 60.434 0.117 RESID 90 (I): CB 38.935 38.935 36.556 2.379 RESID 90 (I): H 8.514 8.514 8.838 -0.324 RESID 91 (N): N 123.450 123.450 123.060 0.390 RESID 91 (N): HA 5.287 5.287 4.920 0.367 RESID 91 (N): C 175.916 175.916 173.688 2.228 RESID 91 (N): CA 50.976 50.976 51.642 -0.666 RESID 91 (N): CB 42.176 42.176 41.347 0.829 RESID 91 (N): H 8.497 8.497 8.549 -0.052 RESID 92 (N): N 115.675 115.675 117.781 -2.106 RESID 92 (N): HA 5.611 5.611 4.699 0.912 RESID 92 (N): C 173.765 173.765 173.697 0.068 RESID 92 (N): CA 54.812 54.812 53.931 0.881 RESID 92 (N): CB 41.743 41.743 38.970 2.773 RESID 92 (N): H 8.721 8.721 8.444 0.277 RESID 93 (L): N 120.001 120.001 119.626 0.375 RESID 93 (L): HA 5.337 5.337 4.686 0.651 RESID 93 (L): C 175.864 175.864 174.878 0.986 RESID 93 (L): CA 53.522 53.522 54.321 -0.799 RESID 93 (L): CB 47.123 47.123 45.544 1.579 RESID 93 (L): H 7.661 7.661 8.175 -0.514 RESID 94 (I): N 124.682 124.682 124.772 -0.090 RESID 94 (I): HA 4.847 4.847 4.556 0.291 RESID 94 (I): C 172.078 172.078 173.163 -1.085 RESID 94 (I): CA 59.351 59.351 60.219 -0.868 RESID 94 (I): CB 42.091 42.091 42.540 -0.449 RESID 94 (I): H 9.282 9.282 9.208 0.074 RESID 95 (H): N 126.782 126.782 127.301 -0.519 RESID 95 (H): HA 5.110 5.110 5.092 0.018 RESID 95 (H): C 174.655 174.655 174.242 0.413 RESID 95 (H): CA 54.334 54.334 54.370 -0.036 RESID 95 (H): CB 31.399 31.399 30.692 0.707 RESID 95 (H): H 8.690 8.690 8.556 0.134 RESID 96 (V): N 128.616 128.616 124.926 3.690 RESID 96 (V): HA 4.115 4.115 4.328 -0.213 RESID 96 (V): C 175.515 175.515 175.503 0.012 RESID 96 (V): CA 62.502 62.502 61.218 1.284 RESID 96 (V): CB 32.332 32.332 32.750 -0.418 RESID 96 (V): H 9.082 9.082 8.536 0.546 RESID 97 (K): N 128.692 128.692 124.788 3.904 RESID 97 (K): HA 4.550 4.550 4.799 -0.249 RESID 97 (K): C 176.019 176.019 174.743 1.276 RESID 97 (K): CA 55.091 55.091 54.630 0.461 RESID 97 (K): CB 34.588 34.588 35.280 -0.692 RESID 97 (K): H 8.708 8.708 8.266 0.442 RESID 98 (K): N 122.635 122.635 119.200 3.435 RESID 98 (K): HA 4.122 4.122 4.575 -0.453 RESID 98 (K): C 176.947 176.947 176.072 0.875 RESID 98 (K): CA 57.232 57.232 55.504 1.728 RESID 98 (K): CB 32.849 32.849 33.615 -0.766 RESID 98 (K): H 8.717 8.717 8.231 0.486 RESID 99 (S): N 116.737 116.737 114.247 2.490 RESID 99 (S): HA 4.357 4.357 4.835 -0.478 RESID 99 (S): C 174.335 174.335 174.231 0.104 RESID 99 (S): CA 58.240 58.240 57.467 0.773 RESID 99 (S): CB 63.664 63.664 63.895 -0.231 RESID 99 (S): H 8.393 8.393 8.698 -0.305 RESID 100 (D): N 122.287 122.287 120.130 2.157 RESID 100 (D): HA 4.526 4.526 4.777 -0.251 RESID 100 (D): C 175.823 175.823 175.976 -0.153 RESID 100 (D): CA 54.813 54.813 54.336 0.477 RESID 100 (D): CB 40.938 40.938 40.969 -0.031 RESID 100 (D): H 8.288 8.288 8.201 0.087 RESID 101 (F): N 118.668 118.668 118.887 -0.219 RESID 101 (F): HA 4.575 4.575 3.972 0.603 RESID 101 (F): C 175.279 175.279 176.469 -1.190 RESID 101 (F): CA 57.462 57.462 60.489 -3.027 RESID 101 (F): CB 39.557 39.557 39.468 0.090 RESID 101 (F): H 7.923 7.923 7.941 -0.018 RESID 102 (E): N 122.081 122.081 118.179 3.902 RESID 102 (E): HA 4.180 4.180 4.028 0.152 RESID 102 (E): C 175.388 175.388 176.485 -1.097 RESID 102 (E): CA 56.308 56.308 57.992 -1.684 RESID 102 (E): CB 30.585 30.585 29.600 0.985 RESID 102 (E): H 8.138 8.138 8.582 -0.444 RESID 103 (V): N 120.545 120.545 118.511 2.034 RESID 103 (V): HA 4.024 4.024 4.180 -0.156 RESID 103 (V): C 175.359 175.359 174.250 1.109 RESID 103 (V): CA 61.673 61.673 61.041 0.632 RESID 103 (V): CB 33.098 33.098 33.154 -0.056 RESID 103 (V): H 7.934 7.934 7.542 0.392 RESID 104 (F): N 124.359 124.359 125.381 -1.022 RESID 104 (F): HA 4.695 4.695 4.751 -0.056 RESID 104 (F): C 174.530 174.530 176.023 -1.493 RESID 104 (F): CA 57.140 57.140 58.887 -1.747 RESID 104 (F): CB 39.964 39.964 39.577 0.387 RESID 104 (F): H 8.340 8.340 8.850 -0.510 N HA C CA CB H RESID 3 (M): -0.158 0.015 0.506 0.198 -1.223 0.930 RESID 4 (G): -2.878 ----- 0.928 0.576 ----- -0.098 RESID 5 (I): 1.684 -0.109 1.019 -0.437 -0.818 0.019 RESID 6 (R): 0.853 0.276 0.084 -0.361 1.735 -0.097 RESID 7 (N): 7.710 -0.125 0.227 1.377 1.596 -0.167 RESID 8 (S): 4.696 ----- 0.235 0.733 -0.156 0.108 RESID 9 (D): 2.803 0.054 0.809 0.275 0.477 0.087 RESID 10 (S): 0.754 0.216 0.558 0.016 1.919 0.090 RESID 11 (V): 4.871 -0.331 0.567 1.160 0.090 0.062 RESID 12 (K): -2.524 ----- ----- ----- ----- -0.176 RESID 13 (P): ----- -0.171 0.784 -0.392 0.221 ----- RESID 14 (T): -0.642 0.047 0.176 -0.876 0.523 0.684 RESID 15 (Q): 3.498 0.341 0.687 -1.093 1.914 -0.276 RESID 16 (Q): 4.042 -0.164 0.424 0.168 -1.176 -0.008 RESID 17 (A): 3.192 -0.471 0.337 0.074 -1.187 -0.090 RESID 18 (R): 1.725 -0.064 ----- -0.744 0.085 0.086 RESID 19 (P): ----- 0.146 -0.138 0.469 -0.139 ----- RESID 20 (T): 8.056 -0.125 -1.958 2.588 0.698 0.832 RESID 21 (V): 1.125 0.374 0.674 -0.363 0.350 0.313 RESID 22 (I): 3.009 -0.209 -0.528 -1.014 -2.764 0.682 RESID 23 (R): 0.269 0.427 -0.386 -1.015 2.715 -0.059 RESID 24 (W): -4.047 -0.077 3.826 -0.521 0.043 -0.029 RESID 25 (S): 1.899 0.220 ----- 0.996 0.120 0.839 RESID 26 (E): ----- -0.356 -0.164 -1.462 -1.188 ----- RESID 27 (G): 1.458 ----- -1.420 -0.603 ----- -0.264 RESID 28 (G): -1.902 ----- -1.760 -0.569 ----- 0.047 RESID 29 (K): 2.553 0.099 1.332 1.014 0.550 1.589 RESID 30 (E): 4.015 -0.211 0.301 0.478 0.488 1.104 RESID 31 (V): 2.328 -0.118 -0.352 0.635 2.059 -0.550 RESID 32 (F): -0.830 0.093 0.449 -1.218 0.441 0.638 RESID 33 (I): -4.264 -0.037 -0.091 0.353 1.485 0.142 RESID 34 (S): -4.577 -0.289 -1.214 0.265 2.015 -0.082 RESID 35 (G): -2.342 ----- 0.131 1.559 ----- 0.244 RESID 36 (S): -0.404 -0.937 0.097 -0.028 -1.548 1.090 RESID 37 (F): -0.325 0.167 -0.401 -1.145 -0.413 -1.311 RESID 38 (N): 3.619 0.255 1.023 -0.589 -2.561 -0.423 RESID 39 (N): -1.185 -0.181 -1.712 0.388 -0.245 0.135 RESID 40 (W): -0.998 -0.191 1.877 -0.318 -1.421 0.660 RESID 41 (S): -0.541 -0.375 0.667 1.654 0.184 -0.913 RESID 42 (T): -2.829 0.220 2.746 -2.128 1.197 -0.676 RESID 43 (K): -4.684 0.149 -1.204 -0.007 0.083 0.129 RESID 44 (I): 1.274 0.095 ----- 0.209 1.413 0.571 RESID 45 (P): ----- -0.076 -1.746 0.175 -0.107 ----- RESID 46 (L): -2.525 0.026 ----- 1.717 -0.096 0.572 RESID 47 (I): ----- 0.508 -0.025 -1.554 2.938 ----- RESID 48 (K): -1.181 0.055 0.739 -0.211 0.116 0.333 RESID 49 (S): 3.304 -0.186 ----- 0.745 -2.002 0.569 RESID 50 (H): ----- -0.279 ----- -0.085 -1.822 ----- RESID 51 (N): ----- 0.088 0.195 -0.292 -0.479 ----- RESID 52 (D): 4.369 0.456 -0.036 0.486 1.439 0.687 RESID 53 (F): 0.934 0.521 -0.301 -1.078 1.586 -0.188 RESID 54 (V): -1.981 0.702 ----- -0.978 0.116 1.338 RESID 55 (A): ----- 0.037 -0.937 0.510 0.263 ----- RESID 56 (I): 0.355 0.236 1.043 1.321 0.020 -0.077 RESID 57 (L): 3.975 -0.137 0.053 0.112 -0.718 0.930 RESID 58 (D): 2.531 -0.074 -1.090 -1.603 -0.595 0.249 RESID 59 (L): -1.943 -0.162 ----- -0.719 -0.176 -0.746 RESID 60 (P): ----- 0.106 -0.333 -0.679 -0.049 ----- RESID 61 (E): -2.504 -0.133 0.445 -0.287 1.188 -0.062 RESID 62 (G): -3.504 ----- -0.499 -1.502 ----- 0.259 RESID 63 (E): -3.317 -0.077 1.380 0.132 -1.131 -0.165 RESID 64 (H): 0.610 -0.271 0.838 0.225 1.038 -0.118 RESID 65 (Q): 2.328 0.828 1.330 -1.109 0.514 -0.250 RESID 66 (Y): -3.700 -0.052 -2.065 2.276 -0.638 0.459 RESID 67 (K): 0.129 -0.341 -1.741 1.994 0.285 0.494 RESID 68 (F): -3.895 0.227 -1.679 0.492 0.202 0.127 RESID 69 (F): 1.982 -0.320 1.331 -0.892 -0.727 0.364 RESID 70 (V): 1.747 -0.478 0.120 0.806 -1.399 0.870 RESID 71 (D): 5.809 0.010 -0.253 0.572 0.595 -0.106 RESID 72 (G): -3.013 ----- 0.010 -0.093 ----- -1.098 RESID 73 (Q): 3.880 0.159 0.872 0.231 1.385 0.538 RESID 74 (W): 2.286 0.702 0.207 -0.715 -0.047 0.145 RESID 75 (V): 0.674 0.202 -1.020 1.331 0.865 1.326 RESID 76 (H): 3.091 0.290 -0.440 -0.239 0.139 -0.527 RESID 77 (D): -0.220 -0.095 ----- -0.198 -0.817 1.741 RESID 78 (P): ----- 0.004 0.116 -0.582 -0.215 ----- RESID 79 (S): 3.134 0.084 -1.160 0.275 0.277 0.691 RESID 80 (E): 2.278 0.243 ----- -0.456 0.798 -0.126 RESID 81 (P): ----- -0.034 1.074 0.790 -1.951 ----- RESID 82 (V): -3.257 0.652 1.012 -1.027 3.009 0.273 RESID 83 (V): -5.696 0.009 -1.174 -0.599 0.128 -0.075 RESID 84 (T): -2.234 0.345 0.915 -1.390 0.627 -0.119 RESID 85 (S): 2.065 0.125 ----- -0.235 0.836 0.818 RESID 86 (Q): ----- -0.063 0.276 0.017 -0.178 ----- RESID 87 (L): -1.916 -0.148 -0.064 0.083 0.694 -0.404 RESID 88 (G): -0.910 ----- 0.138 -0.258 ----- -0.246 RESID 89 (T): -0.271 -0.303 -1.665 1.088 -0.201 -0.084 RESID 90 (I): -3.534 0.250 -0.213 0.117 2.379 -0.324 RESID 91 (N): 0.390 0.367 2.228 -0.666 0.829 -0.052 RESID 92 (N): -2.106 0.912 0.068 0.881 2.773 0.277 RESID 93 (L): 0.375 0.651 0.986 -0.799 1.579 -0.514 RESID 94 (I): -0.090 0.291 -1.085 -0.868 -0.449 0.074 RESID 95 (H): -0.519 0.018 0.413 -0.036 0.707 0.134 RESID 96 (V): 3.690 -0.213 0.012 1.284 -0.418 0.546 RESID 97 (K): 3.904 -0.249 1.276 0.461 -0.692 0.442 RESID 98 (K): 3.435 -0.453 0.875 1.728 -0.766 0.486 RESID 99 (S): 2.490 -0.478 0.104 0.773 -0.231 -0.305 RESID 100 (D): 2.157 -0.251 -0.153 0.477 -0.031 0.087 RESID 101 (F): -0.219 0.603 -1.190 -3.027 0.090 -0.018 RESID 102 (E): 3.902 0.152 -1.097 -1.684 0.985 -0.444 RESID 103 (V): 2.034 -0.156 1.109 0.632 -0.056 0.392 RESID 104 (F): -1.022 -0.056 -1.493 -1.747 0.387 -0.510 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 91 Average Difference: -0.607 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 107 Average Difference: -0.007 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 91 Average Difference: -0.068 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 102 Average Difference: 0.042 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 95 Average Difference: -0.218 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 91 Average Difference: -0.161 +/- 0.548 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.471 7.138 RESID 2 (A): HA 4.336 4.336 4.861 -0.525 RESID 2 (A): C 177.730 177.730 175.374 2.356 RESID 2 (A): CA 52.590 52.590 52.574 0.016 RESID 2 (A): CB 19.509 19.509 20.323 -0.814 RESID 2 (A): H 8.252 8.252 8.312 -0.060 RESID 3 (M): N 119.597 119.597 120.496 -0.899 RESID 3 (M): HA 4.457 4.457 4.598 -0.141 RESID 3 (M): C 176.640 176.640 174.624 2.016 RESID 3 (M): CA 55.433 55.433 56.125 -0.692 RESID 3 (M): CB 32.141 32.141 35.390 -3.249 RESID 3 (M): H 8.526 8.526 8.461 0.065 RESID 4 (G): N 110.104 110.104 112.834 -2.730 RESID 4 (G): C 173.846 173.846 172.397 1.449 RESID 4 (G): CA 45.289 45.289 44.894 0.395 RESID 4 (G): H 8.388 8.388 8.320 0.068 RESID 5 (I): N 120.177 120.177 120.470 -0.293 RESID 5 (I): HA 4.142 4.142 4.631 -0.489 RESID 5 (I): C 176.245 176.245 174.452 1.793 RESID 5 (I): CA 60.706 60.706 60.597 0.109 RESID 5 (I): CB 38.686 38.686 39.859 -1.173 RESID 5 (I): H 7.995 7.995 7.986 0.009 RESID 6 (R): N 125.295 125.295 125.884 -0.589 RESID 6 (R): HA 4.347 4.347 4.610 -0.263 RESID 6 (R): C 174.908 174.908 174.743 0.165 RESID 6 (R): CA 55.812 55.812 55.155 0.657 RESID 6 (R): CB 30.829 30.829 31.908 -1.079 RESID 6 (R): H 8.451 8.451 8.517 -0.066 RESID 7 (N): N 125.979 125.979 119.675 6.304 RESID 7 (N): HA 4.483 4.483 4.815 -0.332 RESID 7 (N): C 175.993 175.993 173.885 2.108 RESID 7 (N): CA 54.699 54.699 53.274 1.425 RESID 7 (N): CB 40.744 40.744 38.534 2.210 RESID 7 (N): H 8.072 8.072 8.943 -0.871 RESID 8 (S): N 120.939 120.939 114.450 6.489 RESID 8 (S): C 174.402 174.402 174.297 0.105 RESID 8 (S): CA 58.678 58.678 58.825 -0.147 RESID 8 (S): CB 63.735 63.735 62.789 0.946 RESID 8 (S): H 8.363 8.363 8.241 0.122 RESID 9 (D): N 122.169 122.169 121.014 1.155 RESID 9 (D): HA 4.612 4.612 4.425 0.187 RESID 9 (D): C 176.302 176.302 176.475 -0.173 RESID 9 (D): CA 54.667 54.667 55.504 -0.837 RESID 9 (D): CB 41.092 41.092 40.761 0.331 RESID 9 (D): H 8.334 8.334 8.356 -0.022 RESID 10 (S): N 115.330 115.330 115.118 0.212 RESID 10 (S): HA 4.408 4.408 4.270 0.138 RESID 10 (S): C 174.338 174.338 173.150 1.188 RESID 10 (S): CA 58.421 58.421 58.249 0.172 RESID 10 (S): CB 63.749 63.749 62.962 0.787 RESID 10 (S): H 8.130 8.130 8.433 -0.303 RESID 11 (V): N 121.719 121.719 116.254 5.465 RESID 11 (V): HA 4.088 4.088 4.403 -0.315 RESID 11 (V): C 175.837 175.837 174.875 0.962 RESID 11 (V): CA 61.972 61.972 61.402 0.570 RESID 11 (V): CB 32.508 32.508 33.325 -0.817 RESID 11 (V): H 8.040 8.040 7.675 0.365 RESID 12 (K): N 126.544 126.544 127.230 -0.686 RESID 12 (K): H 8.349 8.349 8.574 -0.225 RESID 13 (P): HA 4.459 4.459 4.463 -0.004 RESID 13 (P): C 177.038 177.038 176.824 0.214 RESID 13 (P): CA 62.868 62.868 63.232 -0.364 RESID 13 (P): CB 32.182 32.182 31.939 0.243 RESID 14 (T): N 114.515 114.515 116.432 -1.917 RESID 14 (T): HA 4.255 4.255 4.108 0.147 RESID 14 (T): C 174.477 174.477 175.397 -0.920 RESID 14 (T): CA 61.813 61.813 63.456 -1.643 RESID 14 (T): CB 69.675 69.675 69.781 -0.106 RESID 14 (T): H 8.234 8.234 7.971 0.263 RESID 15 (Q): N 122.586 122.586 122.350 0.236 RESID 15 (Q): HA 4.346 4.346 4.143 0.203 RESID 15 (Q): C 175.452 175.452 176.316 -0.864 RESID 15 (Q): CA 55.562 55.562 56.581 -1.019 RESID 15 (Q): CB 29.535 29.535 29.218 0.317 RESID 15 (Q): H 8.380 8.380 8.358 0.022 RESID 16 (Q): N 122.137 122.137 119.720 2.417 RESID 16 (Q): HA 4.260 4.260 4.161 0.099 RESID 16 (Q): C 175.050 175.050 174.840 0.210 RESID 16 (Q): CA 55.542 55.542 56.294 -0.752 RESID 16 (Q): CB 29.726 29.726 29.257 0.469 RESID 16 (Q): H 8.457 8.457 8.357 0.100 RESID 17 (A): N 125.292 125.292 125.376 -0.084 RESID 17 (A): HA 4.311 4.311 4.524 -0.213 RESID 17 (A): C 176.628 176.628 175.833 0.795 RESID 17 (A): CA 51.712 51.712 52.075 -0.363 RESID 17 (A): CB 19.967 19.967 21.143 -1.176 RESID 17 (A): H 8.323 8.323 8.282 0.041 RESID 18 (R): N 122.106 122.106 121.249 0.857 RESID 18 (R): HA 4.621 4.621 4.616 0.005 RESID 18 (R): CA 53.226 53.226 53.632 -0.406 RESID 18 (R): CB 30.775 30.775 30.426 0.349 RESID 18 (R): H 8.591 8.591 8.610 -0.019 RESID 19 (P): HA 4.584 4.584 4.524 0.060 RESID 19 (P): C 176.098 176.098 176.327 -0.229 RESID 19 (P): CA 62.961 62.961 62.566 0.395 RESID 19 (P): CB 32.145 32.145 32.436 -0.291 RESID 20 (T): N 121.694 121.694 113.634 8.060 RESID 20 (T): HA 4.228 4.228 4.279 -0.051 RESID 20 (T): C 172.413 172.413 174.115 -1.702 RESID 20 (T): CA 62.891 62.891 60.696 2.195 RESID 20 (T): CB 71.036 71.036 69.661 1.375 RESID 20 (T): H 9.046 9.046 8.234 0.812 RESID 21 (V): N 127.141 127.141 125.024 2.117 RESID 21 (V): HA 4.547 4.547 4.252 0.295 RESID 21 (V): C 175.345 175.345 174.320 1.025 RESID 21 (V): CA 61.780 61.780 61.463 0.317 RESID 21 (V): CB 32.259 32.259 31.547 0.713 RESID 21 (V): H 8.572 8.572 8.425 0.147 RESID 22 (I): N 130.341 130.341 126.953 3.388 RESID 22 (I): HA 4.293 4.293 4.604 -0.311 RESID 22 (I): C 173.794 173.794 174.573 -0.779 RESID 22 (I): CA 59.451 59.451 61.053 -1.602 RESID 22 (I): CB 39.664 39.664 42.157 -2.493 RESID 22 (I): H 8.913 8.913 8.156 0.757 RESID 23 (R): N 125.596 125.596 125.244 0.352 RESID 23 (R): HA 5.509 5.509 5.059 0.450 RESID 23 (R): C 174.125 174.125 174.621 -0.496 RESID 23 (R): CA 54.005 54.005 55.346 -1.341 RESID 23 (R): CB 34.584 34.584 31.854 2.730 RESID 23 (R): H 8.595 8.595 8.719 -0.124 RESID 24 (W): N 123.124 123.124 128.705 -5.581 RESID 24 (W): HA 4.787 4.787 4.989 -0.202 RESID 24 (W): C 177.208 177.208 174.024 3.184 RESID 24 (W): CA 55.974 55.974 56.093 -0.119 RESID 24 (W): CB 32.407 32.407 32.342 0.065 RESID 24 (W): H 9.098 9.098 9.146 -0.048 RESID 25 (S): N 123.623 123.623 121.447 2.176 RESID 25 (S): HA 4.827 4.827 4.692 0.135 RESID 25 (S): CA 58.442 58.442 57.062 1.380 RESID 25 (S): CB 63.993 63.993 64.446 -0.453 RESID 25 (S): H 8.837 8.837 8.100 0.737 RESID 26 (E): HA 4.141 4.141 4.424 -0.283 RESID 26 (E): C 175.915 175.915 176.216 -0.301 RESID 26 (E): CA 55.264 55.264 56.664 -1.400 RESID 26 (E): CB 29.284 29.284 30.522 -1.238 RESID 27 (G): N 109.186 109.186 107.762 1.424 RESID 27 (G): C 173.380 173.380 174.786 -1.406 RESID 27 (G): CA 44.632 44.632 45.199 -0.567 RESID 27 (G): H 8.434 8.434 8.688 -0.254 RESID 28 (G): N 106.478 106.478 108.268 -1.790 RESID 28 (G): C 172.572 172.572 174.380 -1.808 RESID 28 (G): CA 43.697 43.697 44.222 -0.525 RESID 28 (G): H 7.948 7.948 7.797 0.151 RESID 29 (K): N 120.742 120.742 118.489 2.253 RESID 29 (K): HA 4.615 4.615 4.448 0.167 RESID 29 (K): C 177.173 177.173 176.321 0.852 RESID 29 (K): CA 57.951 57.951 56.670 1.281 RESID 29 (K): CB 33.835 33.835 33.278 0.557 RESID 29 (K): H 10.077 10.077 8.200 1.877 RESID 30 (E): N 121.578 121.578 118.050 3.528 RESID 30 (E): HA 4.197 4.197 4.377 -0.180 RESID 30 (E): C 173.541 173.541 173.500 0.041 RESID 30 (E): CA 55.980 55.980 55.711 0.269 RESID 30 (E): CB 32.473 32.473 31.993 0.480 RESID 30 (E): H 8.810 8.810 7.706 1.104 RESID 31 (V): N 124.182 124.182 122.518 1.664 RESID 31 (V): HA 4.540 4.540 4.650 -0.110 RESID 31 (V): C 173.552 173.552 174.081 -0.529 RESID 31 (V): CA 61.235 61.235 60.272 0.963 RESID 31 (V): CB 35.261 35.261 33.503 1.758 RESID 31 (V): H 7.704 7.704 8.234 -0.530 RESID 32 (F): N 123.930 123.930 124.787 -0.857 RESID 32 (F): HA 5.567 5.567 5.461 0.106 RESID 32 (F): C 174.872 174.872 174.431 0.441 RESID 32 (F): CA 54.985 54.985 56.276 -1.291 RESID 32 (F): CB 44.349 44.349 44.011 0.338 RESID 32 (F): H 8.856 8.856 8.193 0.663 RESID 33 (I): N 116.493 116.493 121.138 -4.645 RESID 33 (I): HA 5.480 5.480 5.581 -0.101 RESID 33 (I): C 174.067 174.067 174.250 -0.183 RESID 33 (I): CA 59.509 59.509 59.221 0.287 RESID 33 (I): CB 43.294 43.294 41.763 1.531 RESID 33 (I): H 9.316 9.316 9.213 0.103 RESID 34 (S): N 116.962 116.962 122.331 -5.369 RESID 34 (S): HA 4.496 4.496 4.831 -0.335 RESID 34 (S): C 170.691 170.691 172.317 -1.626 RESID 34 (S): CA 57.343 57.343 57.340 0.003 RESID 34 (S): CB 67.249 67.249 66.292 0.957 RESID 34 (S): H 8.518 8.518 8.512 0.006 RESID 35 (G): N 106.806 106.806 108.157 -1.351 RESID 35 (G): C 172.451 172.451 172.281 0.170 RESID 35 (G): CA 45.061 45.061 43.278 1.783 RESID 35 (G): H 7.200 7.200 6.856 0.344 RESID 36 (S): N 115.550 115.550 116.239 -0.689 RESID 36 (S): HA 3.388 3.388 4.265 -0.877 RESID 36 (S): C 177.094 177.094 176.773 0.321 RESID 36 (S): CA 60.882 60.882 60.215 0.667 RESID 36 (S): CB 61.978 61.978 63.456 -1.478 RESID 36 (S): H 8.952 8.952 7.974 0.978 RESID 37 (F): N 118.633 118.633 116.585 2.048 RESID 37 (F): HA 4.461 4.461 4.277 0.184 RESID 37 (F): C 175.254 175.254 175.659 -0.405 RESID 37 (F): CA 56.756 56.756 58.349 -1.593 RESID 37 (F): CB 37.763 37.763 37.928 -0.165 RESID 37 (F): H 6.475 6.475 8.032 -1.557 RESID 38 (N): N 119.885 119.885 116.085 3.800 RESID 38 (N): HA 4.940 4.940 4.682 0.258 RESID 38 (N): C 175.954 175.954 174.965 0.989 RESID 38 (N): CA 51.281 51.281 51.804 -0.523 RESID 38 (N): CB 37.201 37.201 39.823 -2.622 RESID 38 (N): H 6.610 6.610 6.968 -0.358 RESID 39 (N): N 117.264 117.264 118.398 -1.134 RESID 39 (N): HA 4.310 4.310 4.473 -0.163 RESID 39 (N): C 173.171 173.171 174.840 -1.669 RESID 39 (N): CA 54.788 54.788 54.508 0.280 RESID 39 (N): CB 36.994 36.994 37.237 -0.243 RESID 39 (N): H 7.822 7.822 7.833 -0.011 RESID 40 (W): N 113.463 113.463 113.234 0.229 RESID 40 (W): HA 4.001 4.001 4.173 -0.172 RESID 40 (W): C 177.457 177.457 176.487 0.970 RESID 40 (W): CA 57.585 57.585 58.096 -0.511 RESID 40 (W): CB 24.787 24.787 26.361 -1.574 RESID 40 (W): H 8.300 8.300 7.614 0.686 RESID 41 (S): N 113.321 113.321 114.310 -0.989 RESID 41 (S): HA 4.216 4.216 4.553 -0.337 RESID 41 (S): C 174.913 174.913 173.566 1.347 RESID 41 (S): CA 60.460 60.460 58.433 2.027 RESID 41 (S): CB 64.591 64.591 64.121 0.470 RESID 41 (S): H 7.549 7.549 8.321 -0.772 RESID 42 (T): N 112.097 112.097 113.896 -1.799 RESID 42 (T): HA 4.576 4.576 4.455 0.121 RESID 42 (T): C 174.798 174.798 172.523 2.275 RESID 42 (T): CA 59.920 59.920 61.067 -1.147 RESID 42 (T): CB 71.457 71.457 70.043 1.414 RESID 42 (T): H 7.088 7.088 7.703 -0.615 RESID 43 (K): N 122.104 122.104 126.317 -4.213 RESID 43 (K): HA 4.672 4.672 4.995 -0.323 RESID 43 (K): C 174.839 174.839 176.467 -1.628 RESID 43 (K): CA 55.293 55.293 54.709 0.584 RESID 43 (K): CB 33.338 33.338 33.551 -0.213 RESID 43 (K): H 8.466 8.466 8.259 0.207 RESID 44 (I): N 128.655 128.655 127.079 1.576 RESID 44 (I): HA 4.628 4.628 4.555 0.073 RESID 44 (I): CA 58.572 58.572 58.339 0.233 RESID 44 (I): CB 40.104 40.104 38.657 1.447 RESID 44 (I): H 9.596 9.596 9.097 0.499 RESID 45 (P): HA 4.305 4.305 4.368 -0.063 RESID 45 (P): C 174.315 174.315 176.105 -1.790 RESID 45 (P): CA 62.731 62.731 62.559 0.172 RESID 45 (P): CB 32.246 32.246 32.401 -0.155 RESID 46 (L): N 122.198 122.198 124.581 -2.383 RESID 46 (L): HA 4.513 4.513 4.574 -0.061 RESID 46 (L): CA 55.553 55.553 53.788 1.765 RESID 46 (L): CB 42.810 42.810 43.031 -0.221 RESID 46 (L): H 8.157 8.157 7.540 0.617 RESID 47 (I): HA 4.350 4.350 3.865 0.485 RESID 47 (I): C 175.903 175.903 176.028 -0.125 RESID 47 (I): CA 59.414 59.414 61.078 -1.664 RESID 47 (I): CB 39.396 39.396 36.751 2.645 RESID 48 (K): N 128.033 128.033 128.879 -0.846 RESID 48 (K): HA 3.906 3.906 3.859 0.047 RESID 48 (K): C 176.252 176.252 175.663 0.589 RESID 48 (K): CA 56.702 56.702 56.964 -0.262 RESID 48 (K): CB 32.596 32.596 32.777 -0.181 RESID 48 (K): H 8.661 8.661 8.399 0.262 RESID 49 (S): N 122.194 122.194 119.860 2.334 RESID 49 (S): HA 4.367 4.367 4.628 -0.261 RESID 49 (S): CA 56.282 56.282 56.039 0.242 RESID 49 (S): CB 62.849 62.849 64.762 -1.913 RESID 49 (S): H 8.638 8.638 8.032 0.606 RESID 50 (H): HA 4.042 4.042 4.337 -0.295 RESID 50 (H): CA 57.984 57.984 58.503 -0.519 RESID 50 (H): CB 27.897 27.897 29.867 -1.970 RESID 51 (N): HA 4.715 4.715 4.626 0.089 RESID 51 (N): C 174.091 174.091 174.305 -0.214 RESID 51 (N): CA 53.776 53.776 54.338 -0.562 RESID 51 (N): CB 39.134 39.134 39.239 -0.105 RESID 52 (D): N 119.149 119.149 114.239 4.910 RESID 52 (D): HA 4.962 4.962 4.458 0.504 RESID 52 (D): C 174.069 174.069 174.203 -0.134 RESID 52 (D): CA 53.544 53.544 53.320 0.224 RESID 52 (D): CB 43.556 43.556 42.268 1.288 RESID 52 (D): H 8.031 8.031 7.453 0.578 RESID 53 (F): N 118.169 118.169 117.523 0.646 RESID 53 (F): HA 5.150 5.150 4.778 0.372 RESID 53 (F): C 175.583 175.583 175.729 -0.146 RESID 53 (F): CA 57.372 57.372 58.315 -0.943 RESID 53 (F): CB 41.891 41.891 40.435 1.456 RESID 53 (F): H 8.534 8.534 8.754 -0.220 RESID 54 (V): N 118.983 118.983 114.850 4.133 RESID 54 (V): HA 5.325 5.325 4.771 0.554 RESID 54 (V): CA 60.134 60.134 59.429 0.705 RESID 54 (V): CB 36.749 36.749 35.990 0.759 RESID 54 (V): H 9.324 9.324 8.068 1.256 RESID 55 (A): HA 4.707 4.707 4.796 -0.089 RESID 55 (A): C 174.786 174.786 175.576 -0.790 RESID 55 (A): CA 50.887 50.887 50.441 0.446 RESID 55 (A): CB 21.688 21.688 22.374 -0.686 RESID 56 (I): N 120.457 120.457 120.321 0.136 RESID 56 (I): HA 4.552 4.552 4.348 0.204 RESID 56 (I): C 175.419 175.419 174.347 1.072 RESID 56 (I): CA 60.922 60.922 59.728 1.194 RESID 56 (I): CB 38.491 38.491 38.455 0.036 RESID 56 (I): H 8.239 8.239 8.345 -0.106 RESID 57 (L): N 127.392 127.392 123.260 4.132 RESID 57 (L): HA 4.506 4.506 4.632 -0.126 RESID 57 (L): C 175.108 175.108 175.052 0.056 RESID 57 (L): CA 52.742 52.742 52.595 0.147 RESID 57 (L): CB 45.170 45.170 45.835 -0.665 RESID 57 (L): H 8.828 8.828 7.772 1.056 RESID 58 (D): N 124.255 124.255 123.090 1.165 RESID 58 (D): HA 4.628 4.628 4.730 -0.102 RESID 58 (D): C 175.066 175.066 175.821 -0.755 RESID 58 (D): CA 52.941 52.941 54.805 -1.864 RESID 58 (D): CB 39.707 39.707 40.720 -1.013 RESID 58 (D): H 8.571 8.571 8.374 0.197 RESID 59 (L): N 124.092 124.092 125.907 -1.815 RESID 59 (L): HA 4.535 4.535 4.809 -0.275 RESID 59 (L): CA 50.873 50.873 51.234 -0.361 RESID 59 (L): CB 43.034 43.034 43.573 -0.539 RESID 59 (L): H 7.681 7.681 8.173 -0.492 RESID 60 (P): HA 4.601 4.601 4.499 0.102 RESID 60 (P): C 175.599 175.599 176.082 -0.483 RESID 60 (P): CA 61.482 61.482 62.074 -0.592 RESID 60 (P): CB 32.668 32.668 32.650 0.018 RESID 61 (E): N 119.164 119.164 121.431 -2.267 RESID 61 (E): HA 3.859 3.859 4.144 -0.285 RESID 61 (E): C 176.121 176.121 176.003 0.118 RESID 61 (E): CA 57.458 57.458 57.696 -0.238 RESID 61 (E): CB 30.249 30.249 29.211 1.038 RESID 61 (E): H 8.500 8.500 8.676 -0.176 RESID 62 (G): N 111.529 111.529 114.109 -2.580 RESID 62 (G): C 171.313 171.313 171.630 -0.317 RESID 62 (G): CA 43.469 43.469 45.231 -1.762 RESID 62 (G): H 8.845 8.845 8.193 0.652 RESID 63 (E): N 119.100 119.100 122.157 -3.057 RESID 63 (E): HA 4.782 4.782 4.665 0.117 RESID 63 (E): C 175.530 175.530 174.710 0.820 RESID 63 (E): CA 54.978 54.978 54.745 0.233 RESID 63 (E): CB 31.383 31.383 31.317 0.066 RESID 63 (E): H 8.015 8.015 8.212 -0.197 RESID 64 (H): N 121.786 121.786 123.058 -1.272 RESID 64 (H): HA 4.817 4.817 4.989 -0.172 RESID 64 (H): C 174.358 174.358 173.255 1.103 RESID 64 (H): CA 54.970 54.970 54.101 0.869 RESID 64 (H): CB 34.109 34.109 33.279 0.830 RESID 64 (H): H 8.830 8.830 8.961 -0.131 RESID 65 (Q): N 121.667 121.667 118.299 3.368 RESID 65 (Q): HA 5.761 5.761 4.835 0.926 RESID 65 (Q): C 175.833 175.833 174.664 1.169 RESID 65 (Q): CA 53.833 53.833 54.944 -1.111 RESID 65 (Q): CB 32.265 32.265 31.701 0.564 RESID 65 (Q): H 8.637 8.637 8.910 -0.273 RESID 66 (Y): N 116.908 116.908 120.347 -3.439 RESID 66 (Y): HA 5.175 5.175 5.426 -0.251 RESID 66 (Y): C 171.751 171.751 174.024 -2.273 RESID 66 (Y): CA 56.983 56.983 54.703 2.280 RESID 66 (Y): CB 40.730 40.730 41.636 -0.906 RESID 66 (Y): H 8.894 8.894 7.618 1.276 RESID 67 (K): N 118.307 118.307 117.945 0.362 RESID 67 (K): HA 4.633 4.633 4.871 -0.238 RESID 67 (K): C 173.317 173.317 174.975 -1.658 RESID 67 (K): CA 56.876 56.876 54.889 1.987 RESID 67 (K): CB 37.200 37.200 36.929 0.271 RESID 67 (K): H 8.927 8.927 8.500 0.427 RESID 68 (F): N 118.691 118.691 122.274 -3.583 RESID 68 (F): HA 5.531 5.531 5.259 0.272 RESID 68 (F): C 173.861 173.861 175.392 -1.531 RESID 68 (F): CA 56.948 56.948 56.482 0.466 RESID 68 (F): CB 41.272 41.272 41.025 0.247 RESID 68 (F): H 8.436 8.436 8.306 0.130 RESID 69 (F): N 125.718 125.718 124.191 1.527 RESID 69 (F): HA 4.723 4.723 4.919 -0.196 RESID 69 (F): C 174.574 174.574 173.287 1.287 RESID 69 (F): CA 55.836 55.836 56.315 -0.479 RESID 69 (F): CB 40.156 40.156 40.347 -0.191 RESID 69 (F): H 9.000 9.000 8.809 0.191 RESID 70 (V): N 126.808 126.808 125.923 0.885 RESID 70 (V): HA 4.323 4.323 4.609 -0.286 RESID 70 (V): C 175.641 175.641 175.633 0.008 RESID 70 (V): CA 60.508 60.508 59.108 1.400 RESID 70 (V): CB 33.470 33.470 34.256 -0.786 RESID 70 (V): H 8.688 8.688 8.135 0.553 RESID 71 (D): N 128.747 128.747 126.919 1.828 RESID 71 (D): HA 4.235 4.235 4.134 0.101 RESID 71 (D): C 176.119 176.119 176.173 -0.054 RESID 71 (D): CA 55.649 55.649 54.806 0.843 RESID 71 (D): CB 39.629 39.629 40.050 -0.421 RESID 71 (D): H 8.890 8.890 9.082 -0.192 RESID 72 (G): N 100.856 100.856 103.686 -2.830 RESID 72 (G): C 173.149 173.149 173.264 -0.115 RESID 72 (G): CA 45.255 45.255 45.154 0.101 RESID 72 (G): H 7.437 7.437 8.307 -0.870 RESID 73 (Q): N 117.716 117.716 114.514 3.202 RESID 73 (Q): HA 4.480 4.480 4.515 -0.035 RESID 73 (Q): C 173.981 173.981 173.285 0.696 RESID 73 (Q): CA 53.285 53.285 52.998 0.287 RESID 73 (Q): CB 31.910 31.910 30.839 1.071 RESID 73 (Q): H 6.923 6.923 6.725 0.198 RESID 74 (W): N 123.738 123.738 122.119 1.619 RESID 74 (W): HA 5.813 5.813 5.276 0.537 RESID 74 (W): C 177.239 177.239 177.113 0.126 RESID 74 (W): CA 56.788 56.788 57.359 -0.571 RESID 74 (W): CB 29.918 29.918 29.853 0.065 RESID 74 (W): H 8.836 8.836 8.804 0.032 RESID 75 (V): N 121.900 121.900 119.455 2.445 RESID 75 (V): HA 4.986 4.986 4.590 0.396 RESID 75 (V): C 172.903 172.903 173.999 -1.096 RESID 75 (V): CA 60.625 60.625 59.679 0.946 RESID 75 (V): CB 36.654 36.654 35.509 1.145 RESID 75 (V): H 10.049 10.049 8.709 1.340 RESID 76 (H): N 119.400 119.400 115.428 3.972 RESID 76 (H): HA 5.578 5.578 5.232 0.346 RESID 76 (H): C 173.084 173.084 173.547 -0.463 RESID 76 (H): CA 54.260 54.260 54.100 0.160 RESID 76 (H): CB 32.807 32.807 32.909 -0.102 RESID 76 (H): H 7.758 7.758 8.335 -0.577 RESID 77 (D): N 121.057 121.057 122.293 -1.236 RESID 77 (D): HA 5.104 5.104 4.993 0.111 RESID 77 (D): CA 50.464 50.464 51.846 -1.382 RESID 77 (D): CB 42.269 42.269 42.316 -0.046 RESID 77 (D): H 10.717 10.717 9.105 1.612 RESID 78 (P): HA 4.535 4.535 4.557 -0.022 RESID 78 (P): C 177.387 177.387 177.610 -0.223 RESID 78 (P): CA 63.597 63.597 64.556 -0.959 RESID 78 (P): CB 32.326 32.326 32.549 -0.223 RESID 79 (S): N 116.058 116.058 112.213 3.845 RESID 79 (S): HA 4.477 4.477 4.440 0.037 RESID 79 (S): C 173.819 173.819 175.054 -1.235 RESID 79 (S): CA 59.369 59.369 59.068 0.301 RESID 79 (S): CB 63.875 63.875 63.382 0.493 RESID 79 (S): H 8.853 8.853 8.028 0.825 RESID 80 (E): N 122.620 122.620 120.375 2.245 RESID 80 (E): HA 4.959 4.959 4.749 0.210 RESID 80 (E): CA 53.401 53.401 53.927 -0.526 RESID 80 (E): CB 30.620 30.620 29.881 0.739 RESID 80 (E): H 7.332 7.332 7.534 -0.202 RESID 81 (P): HA 4.439 4.439 4.496 -0.057 RESID 81 (P): C 177.020 177.020 175.614 1.406 RESID 81 (P): CA 63.696 63.696 63.143 0.553 RESID 81 (P): CB 28.219 28.219 30.279 -2.061 RESID 82 (V): N 114.720 114.720 116.891 -2.171 RESID 82 (V): HA 5.467 5.467 4.957 0.510 RESID 82 (V): C 175.787 175.787 175.053 0.734 RESID 82 (V): CA 58.599 58.599 59.423 -0.824 RESID 82 (V): CB 36.758 36.758 33.547 3.211 RESID 82 (V): H 8.221 8.221 7.921 0.300 RESID 83 (V): N 117.999 117.999 121.857 -3.858 RESID 83 (V): HA 4.410 4.410 4.490 -0.080 RESID 83 (V): C 173.384 173.384 174.230 -0.846 RESID 83 (V): CA 59.533 59.533 60.334 -0.801 RESID 83 (V): CB 35.305 35.305 36.271 -0.966 RESID 83 (V): H 8.898 8.898 8.866 0.032 RESID 84 (T): N 120.469 120.469 123.994 -3.525 RESID 84 (T): HA 4.751 4.751 4.420 0.331 RESID 84 (T): C 174.975 174.975 173.828 1.147 RESID 84 (T): CA 61.446 61.446 62.538 -1.092 RESID 84 (T): CB 68.959 68.959 68.735 0.224 RESID 84 (T): H 8.309 8.309 8.359 -0.050 RESID 85 (S): N 123.544 123.544 121.178 2.366 RESID 85 (S): HA 4.533 4.533 4.346 0.187 RESID 85 (S): CA 57.027 57.027 57.178 -0.151 RESID 85 (S): CB 65.264 65.264 64.644 0.619 RESID 85 (S): H 9.137 9.137 8.040 1.097 RESID 86 (Q): HA 4.092 4.092 4.148 -0.056 RESID 86 (Q): C 176.451 176.451 176.091 0.360 RESID 86 (Q): CA 58.070 58.070 58.041 0.029 RESID 86 (Q): CB 28.135 28.135 28.297 -0.161 RESID 87 (L): N 117.032 117.032 118.997 -1.965 RESID 87 (L): HA 4.259 4.259 4.420 -0.161 RESID 87 (L): C 177.470 177.470 177.520 -0.050 RESID 87 (L): CA 54.650 54.650 54.509 0.141 RESID 87 (L): CB 41.676 41.676 40.952 0.724 RESID 87 (L): H 7.692 7.692 8.116 -0.424 RESID 88 (G): N 107.770 107.770 108.863 -1.093 RESID 88 (G): C 174.029 174.029 173.885 0.144 RESID 88 (G): CA 45.262 45.262 45.610 -0.348 RESID 88 (G): H 7.932 7.932 8.175 -0.243 RESID 89 (T): N 112.596 112.596 112.661 -0.065 RESID 89 (T): HA 4.259 4.259 4.588 -0.329 RESID 89 (T): C 172.837 172.837 174.557 -1.720 RESID 89 (T): CA 60.743 60.743 59.501 1.242 RESID 89 (T): CB 69.845 69.845 70.094 -0.249 RESID 89 (T): H 7.148 7.148 7.251 -0.103 RESID 90 (I): N 123.927 123.927 127.978 -4.051 RESID 90 (I): HA 4.410 4.410 4.156 0.254 RESID 90 (I): C 175.007 175.007 175.255 -0.248 RESID 90 (I): CA 60.551 60.551 60.783 -0.232 RESID 90 (I): CB 38.935 38.935 36.548 2.387 RESID 90 (I): H 8.514 8.514 8.857 -0.343 RESID 91 (N): N 123.450 123.450 122.365 1.085 RESID 91 (N): HA 5.287 5.287 4.906 0.381 RESID 91 (N): C 175.916 175.916 173.603 2.313 RESID 91 (N): CA 50.976 50.976 51.708 -0.732 RESID 91 (N): CB 42.176 42.176 41.325 0.851 RESID 91 (N): H 8.497 8.497 8.569 -0.072 RESID 92 (N): N 115.675 115.675 117.457 -1.782 RESID 92 (N): HA 5.611 5.611 4.788 0.823 RESID 92 (N): C 173.765 173.765 173.994 -0.229 RESID 92 (N): CA 54.812 54.812 53.613 1.199 RESID 92 (N): CB 41.743 41.743 39.144 2.599 RESID 92 (N): H 8.721 8.721 8.396 0.325 RESID 93 (L): N 120.001 120.001 119.728 0.273 RESID 93 (L): HA 5.337 5.337 4.753 0.584 RESID 93 (L): C 175.864 175.864 175.147 0.717 RESID 93 (L): CA 53.522 53.522 53.950 -0.429 RESID 93 (L): CB 47.123 47.123 45.476 1.647 RESID 93 (L): H 7.661 7.661 7.903 -0.242 RESID 94 (I): N 124.682 124.682 124.913 -0.231 RESID 94 (I): HA 4.847 4.847 4.676 0.171 RESID 94 (I): C 172.078 172.078 173.138 -1.060 RESID 94 (I): CA 59.351 59.351 59.713 -0.362 RESID 94 (I): CB 42.091 42.091 42.525 -0.434 RESID 94 (I): H 9.282 9.282 9.205 0.077 RESID 95 (H): N 126.782 126.782 125.816 0.966 RESID 95 (H): HA 5.110 5.110 5.292 -0.182 RESID 95 (H): C 174.655 174.655 174.422 0.233 RESID 95 (H): CA 54.334 54.334 54.628 -0.294 RESID 95 (H): CB 31.399 31.399 31.425 -0.026 RESID 95 (H): H 8.690 8.690 8.684 0.006 RESID 96 (V): N 128.616 128.616 125.003 3.613 RESID 96 (V): HA 4.115 4.115 4.348 -0.233 RESID 96 (V): C 175.515 175.515 175.564 -0.049 RESID 96 (V): CA 62.502 62.502 61.194 1.308 RESID 96 (V): CB 32.332 32.332 33.312 -0.980 RESID 96 (V): H 9.082 9.082 8.832 0.250 RESID 97 (K): N 128.692 128.692 125.908 2.784 RESID 97 (K): HA 4.550 4.550 4.592 -0.042 RESID 97 (K): C 176.019 176.019 175.777 0.242 RESID 97 (K): CA 55.091 55.091 54.752 0.339 RESID 97 (K): CB 34.588 34.588 34.767 -0.179 RESID 97 (K): H 8.708 8.708 8.408 0.300 RESID 98 (K): N 122.635 122.635 119.536 3.099 RESID 98 (K): HA 4.122 4.122 4.632 -0.510 RESID 98 (K): C 176.947 176.947 175.721 1.226 RESID 98 (K): CA 57.232 57.232 55.851 1.381 RESID 98 (K): CB 32.849 32.849 33.971 -1.122 RESID 98 (K): H 8.717 8.717 8.177 0.540 RESID 99 (S): N 116.737 116.737 115.667 1.070 RESID 99 (S): HA 4.357 4.357 4.823 -0.466 RESID 99 (S): C 174.335 174.335 174.134 0.201 RESID 99 (S): CA 58.240 58.240 57.973 0.267 RESID 99 (S): CB 63.664 63.664 63.396 0.268 RESID 99 (S): H 8.393 8.393 8.845 -0.452 RESID 100 (D): N 122.287 122.287 119.815 2.472 RESID 100 (D): HA 4.526 4.526 4.771 -0.245 RESID 100 (D): C 175.823 175.823 176.211 -0.388 RESID 100 (D): CA 54.813 54.813 54.900 -0.087 RESID 100 (D): CB 40.938 40.938 40.982 -0.044 RESID 100 (D): H 8.288 8.288 8.642 -0.354 RESID 101 (F): N 118.668 118.668 115.720 2.948 RESID 101 (F): HA 4.575 4.575 4.778 -0.203 RESID 101 (F): C 175.279 175.279 176.304 -1.025 RESID 101 (F): CA 57.462 57.462 57.573 -0.111 RESID 101 (F): CB 39.557 39.557 39.625 -0.068 RESID 101 (F): H 7.923 7.923 7.783 0.140 RESID 102 (E): N 122.081 122.081 120.674 1.407 RESID 102 (E): HA 4.180 4.180 3.469 0.711 RESID 102 (E): C 175.388 175.388 176.681 -1.293 RESID 102 (E): CA 56.308 56.308 57.688 -1.380 RESID 102 (E): CB 30.585 30.585 28.701 1.884 RESID 102 (E): H 8.138 8.138 7.852 0.286 RESID 103 (V): N 120.545 120.545 120.030 0.515 RESID 103 (V): HA 4.024 4.024 3.897 0.127 RESID 103 (V): C 175.359 175.359 175.751 -0.392 RESID 103 (V): CA 61.673 61.673 62.115 -0.442 RESID 103 (V): CB 33.098 33.098 31.983 1.115 RESID 103 (V): H 7.934 7.934 7.462 0.472 RESID 104 (F): N 124.359 124.359 125.417 -1.058 RESID 104 (F): HA 4.695 4.695 4.588 0.107 RESID 104 (F): C 174.530 174.530 175.892 -1.362 RESID 104 (F): CA 57.140 57.140 57.921 -0.781 RESID 104 (F): CB 39.964 39.964 38.871 1.093 RESID 104 (F): H 8.340 8.340 8.447 -0.107 N HA C CA CB H RESID 3 (M): -0.899 -0.141 2.016 -0.692 -3.249 0.065 RESID 4 (G): -2.730 ----- 1.449 0.395 ----- 0.068 RESID 5 (I): -0.293 -0.489 1.793 0.109 -1.173 0.009 RESID 6 (R): -0.589 -0.263 0.165 0.657 -1.079 -0.066 RESID 7 (N): 6.304 -0.332 2.108 1.425 2.210 -0.871 RESID 8 (S): 6.489 ----- 0.105 -0.147 0.946 0.122 RESID 9 (D): 1.155 0.187 -0.173 -0.837 0.331 -0.022 RESID 10 (S): 0.212 0.138 1.188 0.172 0.787 -0.303 RESID 11 (V): 5.465 -0.315 0.962 0.570 -0.817 0.365 RESID 12 (K): -0.686 ----- ----- ----- ----- -0.225 RESID 13 (P): ----- -0.004 0.214 -0.364 0.243 ----- RESID 14 (T): -1.917 0.147 -0.920 -1.643 -0.106 0.263 RESID 15 (Q): 0.236 0.203 -0.864 -1.019 0.317 0.022 RESID 16 (Q): 2.417 0.099 0.210 -0.752 0.469 0.100 RESID 17 (A): -0.084 -0.213 0.795 -0.363 -1.176 0.041 RESID 18 (R): 0.857 0.005 ----- -0.406 0.349 -0.019 RESID 19 (P): ----- 0.060 -0.229 0.395 -0.291 ----- RESID 20 (T): 8.060 -0.051 -1.702 2.195 1.375 0.812 RESID 21 (V): 2.117 0.295 1.025 0.317 0.713 0.147 RESID 22 (I): 3.388 -0.311 -0.779 -1.602 -2.493 0.757 RESID 23 (R): 0.352 0.450 -0.496 -1.341 2.730 -0.124 RESID 24 (W): -5.581 -0.202 3.184 -0.119 0.065 -0.048 RESID 25 (S): 2.176 0.135 ----- 1.380 -0.453 0.737 RESID 26 (E): ----- -0.283 -0.301 -1.400 -1.238 ----- RESID 27 (G): 1.424 ----- -1.406 -0.567 ----- -0.254 RESID 28 (G): -1.790 ----- -1.808 -0.525 ----- 0.151 RESID 29 (K): 2.253 0.167 0.852 1.281 0.557 1.877 RESID 30 (E): 3.528 -0.180 0.041 0.269 0.480 1.104 RESID 31 (V): 1.664 -0.110 -0.529 0.963 1.758 -0.530 RESID 32 (F): -0.857 0.106 0.441 -1.291 0.338 0.663 RESID 33 (I): -4.645 -0.101 -0.183 0.287 1.531 0.103 RESID 34 (S): -5.369 -0.335 -1.626 0.003 0.957 0.006 RESID 35 (G): -1.351 ----- 0.170 1.783 ----- 0.344 RESID 36 (S): -0.689 -0.877 0.321 0.667 -1.478 0.978 RESID 37 (F): 2.048 0.184 -0.405 -1.593 -0.165 -1.557 RESID 38 (N): 3.800 0.258 0.989 -0.523 -2.622 -0.358 RESID 39 (N): -1.134 -0.163 -1.669 0.280 -0.243 -0.011 RESID 40 (W): 0.229 -0.172 0.970 -0.511 -1.574 0.686 RESID 41 (S): -0.989 -0.337 1.347 2.027 0.470 -0.772 RESID 42 (T): -1.799 0.121 2.275 -1.147 1.414 -0.615 RESID 43 (K): -4.213 -0.323 -1.628 0.584 -0.213 0.207 RESID 44 (I): 1.576 0.073 ----- 0.233 1.447 0.499 RESID 45 (P): ----- -0.063 -1.790 0.172 -0.155 ----- RESID 46 (L): -2.383 -0.061 ----- 1.765 -0.221 0.617 RESID 47 (I): ----- 0.485 -0.125 -1.664 2.645 ----- RESID 48 (K): -0.846 0.047 0.589 -0.262 -0.181 0.262 RESID 49 (S): 2.334 -0.261 ----- 0.242 -1.913 0.606 RESID 50 (H): ----- -0.295 ----- -0.519 -1.970 ----- RESID 51 (N): ----- 0.089 -0.214 -0.562 -0.105 ----- RESID 52 (D): 4.910 0.504 -0.134 0.224 1.288 0.578 RESID 53 (F): 0.646 0.372 -0.146 -0.943 1.456 -0.220 RESID 54 (V): 4.133 0.554 ----- 0.705 0.759 1.256 RESID 55 (A): ----- -0.089 -0.790 0.446 -0.686 ----- RESID 56 (I): 0.136 0.204 1.072 1.194 0.036 -0.106 RESID 57 (L): 4.132 -0.126 0.056 0.147 -0.665 1.056 RESID 58 (D): 1.165 -0.102 -0.755 -1.864 -1.013 0.197 RESID 59 (L): -1.815 -0.275 ----- -0.361 -0.539 -0.492 RESID 60 (P): ----- 0.102 -0.483 -0.592 0.018 ----- RESID 61 (E): -2.267 -0.285 0.118 -0.238 1.038 -0.176 RESID 62 (G): -2.580 ----- -0.317 -1.762 ----- 0.652 RESID 63 (E): -3.057 0.117 0.820 0.233 0.066 -0.197 RESID 64 (H): -1.272 -0.172 1.103 0.869 0.830 -0.131 RESID 65 (Q): 3.368 0.926 1.169 -1.111 0.564 -0.273 RESID 66 (Y): -3.439 -0.251 -2.273 2.280 -0.906 1.276 RESID 67 (K): 0.362 -0.238 -1.658 1.987 0.271 0.427 RESID 68 (F): -3.583 0.272 -1.531 0.466 0.247 0.130 RESID 69 (F): 1.527 -0.196 1.287 -0.479 -0.191 0.191 RESID 70 (V): 0.885 -0.286 0.008 1.400 -0.786 0.553 RESID 71 (D): 1.828 0.101 -0.054 0.843 -0.421 -0.192 RESID 72 (G): -2.830 ----- -0.115 0.101 ----- -0.870 RESID 73 (Q): 3.202 -0.035 0.696 0.287 1.071 0.198 RESID 74 (W): 1.619 0.537 0.126 -0.571 0.065 0.032 RESID 75 (V): 2.445 0.396 -1.096 0.946 1.145 1.340 RESID 76 (H): 3.972 0.346 -0.463 0.160 -0.102 -0.577 RESID 77 (D): -1.236 0.111 ----- -1.382 -0.046 1.612 RESID 78 (P): ----- -0.022 -0.223 -0.959 -0.223 ----- RESID 79 (S): 3.845 0.037 -1.235 0.301 0.493 0.825 RESID 80 (E): 2.245 0.210 ----- -0.526 0.739 -0.202 RESID 81 (P): ----- -0.057 1.406 0.553 -2.061 ----- RESID 82 (V): -2.171 0.510 0.734 -0.824 3.211 0.300 RESID 83 (V): -3.858 -0.080 -0.846 -0.801 -0.966 0.032 RESID 84 (T): -3.525 0.331 1.147 -1.092 0.224 -0.050 RESID 85 (S): 2.366 0.187 ----- -0.151 0.619 1.097 RESID 86 (Q): ----- -0.056 0.360 0.029 -0.161 ----- RESID 87 (L): -1.965 -0.161 -0.050 0.141 0.724 -0.424 RESID 88 (G): -1.093 ----- 0.144 -0.348 ----- -0.243 RESID 89 (T): -0.065 -0.329 -1.720 1.242 -0.249 -0.103 RESID 90 (I): -4.051 0.254 -0.248 -0.232 2.387 -0.343 RESID 91 (N): 1.085 0.381 2.313 -0.732 0.851 -0.072 RESID 92 (N): -1.782 0.823 -0.229 1.199 2.599 0.325 RESID 93 (L): 0.273 0.584 0.717 -0.429 1.647 -0.242 RESID 94 (I): -0.231 0.171 -1.060 -0.362 -0.434 0.077 RESID 95 (H): 0.966 -0.182 0.233 -0.294 -0.026 0.006 RESID 96 (V): 3.613 -0.233 -0.049 1.308 -0.980 0.250 RESID 97 (K): 2.784 -0.042 0.242 0.339 -0.179 0.300 RESID 98 (K): 3.099 -0.510 1.226 1.381 -1.122 0.540 RESID 99 (S): 1.070 -0.466 0.201 0.267 0.268 -0.452 RESID 100 (D): 2.472 -0.245 -0.388 -0.087 -0.044 -0.354 RESID 101 (F): 2.948 -0.203 -1.025 -0.111 -0.068 0.140 RESID 102 (E): 1.407 0.711 -1.293 -1.380 1.884 0.286 RESID 103 (V): 0.515 0.127 -0.392 -0.442 1.115 0.472 RESID 104 (F): -1.058 0.107 -1.362 -0.781 1.093 -0.107 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 91 Average Difference: -0.522 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 107 Average Difference: 0.006 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 91 Average Difference: -0.044 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 102 Average Difference: 0.014 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 95 Average Difference: -0.139 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 91 Average Difference: -0.155 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 125.047 4.562 RESID 2 (A): HA 4.336 4.336 4.577 -0.241 RESID 2 (A): C 177.730 177.730 178.152 -0.422 RESID 2 (A): CA 52.590 52.590 51.855 0.735 RESID 2 (A): CB 19.509 19.509 19.555 -0.046 RESID 2 (A): H 8.252 8.252 8.144 0.108 RESID 3 (M): N 119.597 119.597 119.984 -0.387 RESID 3 (M): HA 4.457 4.457 4.180 0.277 RESID 3 (M): C 176.640 176.640 175.907 0.733 RESID 3 (M): CA 55.433 55.433 55.498 -0.065 RESID 3 (M): CB 32.141 32.141 33.016 -0.875 RESID 3 (M): H 8.526 8.526 8.009 0.517 RESID 4 (G): N 110.104 110.104 111.703 -1.599 RESID 4 (G): C 173.846 173.846 173.352 0.494 RESID 4 (G): CA 45.289 45.289 45.069 0.220 RESID 4 (G): H 8.388 8.388 8.433 -0.045 RESID 5 (I): N 120.177 120.177 119.782 0.395 RESID 5 (I): HA 4.142 4.142 4.384 -0.242 RESID 5 (I): C 176.245 176.245 174.340 1.905 RESID 5 (I): CA 60.706 60.706 60.831 -0.126 RESID 5 (I): CB 38.686 38.686 39.412 -0.726 RESID 5 (I): H 7.995 7.995 7.748 0.247 RESID 6 (R): N 125.295 125.295 125.933 -0.638 RESID 6 (R): HA 4.347 4.347 4.650 -0.303 RESID 6 (R): C 174.908 174.908 174.708 0.200 RESID 6 (R): CA 55.812 55.812 55.714 0.098 RESID 6 (R): CB 30.829 30.829 31.991 -1.161 RESID 6 (R): H 8.451 8.451 8.358 0.093 RESID 7 (N): N 125.979 125.979 120.533 5.446 RESID 7 (N): HA 4.483 4.483 4.859 -0.376 RESID 7 (N): C 175.993 175.993 175.338 0.655 RESID 7 (N): CA 54.699 54.699 52.848 1.851 RESID 7 (N): CB 40.744 40.744 39.492 1.252 RESID 7 (N): H 8.072 8.072 8.502 -0.430 RESID 8 (S): N 120.939 120.939 118.841 2.098 RESID 8 (S): C 174.402 174.402 174.200 0.202 RESID 8 (S): CA 58.678 58.678 58.083 0.595 RESID 8 (S): CB 63.735 63.735 64.489 -0.754 RESID 8 (S): H 8.363 8.363 8.748 -0.385 RESID 9 (D): N 122.169 122.169 120.970 1.199 RESID 9 (D): HA 4.612 4.612 4.602 0.010 RESID 9 (D): C 176.302 176.302 176.246 0.056 RESID 9 (D): CA 54.667 54.667 54.322 0.346 RESID 9 (D): CB 41.092 41.092 40.856 0.236 RESID 9 (D): H 8.334 8.334 8.299 0.035 RESID 10 (S): N 115.330 115.330 115.246 0.084 RESID 10 (S): HA 4.408 4.408 4.320 0.088 RESID 10 (S): C 174.338 174.338 172.896 1.442 RESID 10 (S): CA 58.421 58.421 59.107 -0.686 RESID 10 (S): CB 63.749 63.749 62.529 1.220 RESID 10 (S): H 8.130 8.130 8.186 -0.056 RESID 11 (V): N 121.719 121.719 118.158 3.561 RESID 11 (V): HA 4.088 4.088 4.346 -0.258 RESID 11 (V): C 175.837 175.837 174.238 1.599 RESID 11 (V): CA 61.972 61.972 61.606 0.366 RESID 11 (V): CB 32.508 32.508 33.809 -1.300 RESID 11 (V): H 8.040 8.040 7.695 0.345 RESID 12 (K): N 126.544 126.544 125.703 0.841 RESID 12 (K): H 8.349 8.349 8.304 0.045 RESID 13 (P): HA 4.459 4.459 4.389 0.070 RESID 13 (P): C 177.038 177.038 176.698 0.340 RESID 13 (P): CA 62.868 62.868 63.278 -0.409 RESID 13 (P): CB 32.182 32.182 31.638 0.544 RESID 14 (T): N 114.515 114.515 113.100 1.415 RESID 14 (T): HA 4.255 4.255 4.134 0.121 RESID 14 (T): C 174.477 174.477 175.110 -0.633 RESID 14 (T): CA 61.813 61.813 62.077 -0.264 RESID 14 (T): CB 69.675 69.675 69.253 0.422 RESID 14 (T): H 8.234 8.234 7.592 0.642 RESID 15 (Q): N 122.586 122.586 119.878 2.708 RESID 15 (Q): HA 4.346 4.346 4.153 0.193 RESID 15 (Q): C 175.452 175.452 175.965 -0.513 RESID 15 (Q): CA 55.562 55.562 56.860 -1.298 RESID 15 (Q): CB 29.535 29.535 29.285 0.250 RESID 15 (Q): H 8.380 8.380 8.461 -0.081 RESID 16 (Q): N 122.137 122.137 119.709 2.428 RESID 16 (Q): HA 4.260 4.260 4.442 -0.182 RESID 16 (Q): C 175.050 175.050 174.476 0.574 RESID 16 (Q): CA 55.542 55.542 55.244 0.298 RESID 16 (Q): CB 29.726 29.726 29.587 0.139 RESID 16 (Q): H 8.457 8.457 8.561 -0.104 RESID 17 (A): N 125.292 125.292 123.039 2.253 RESID 17 (A): HA 4.311 4.311 4.453 -0.142 RESID 17 (A): C 176.628 176.628 175.871 0.757 RESID 17 (A): CA 51.712 51.712 51.763 -0.051 RESID 17 (A): CB 19.967 19.967 20.780 -0.813 RESID 17 (A): H 8.323 8.323 8.269 0.054 RESID 18 (R): N 122.106 122.106 122.063 0.043 RESID 18 (R): HA 4.621 4.621 4.746 -0.125 RESID 18 (R): CA 53.226 53.226 54.079 -0.853 RESID 18 (R): CB 30.775 30.775 30.043 0.732 RESID 18 (R): H 8.591 8.591 8.804 -0.213 RESID 19 (P): HA 4.584 4.584 4.466 0.118 RESID 19 (P): C 176.098 176.098 176.369 -0.271 RESID 19 (P): CA 62.961 62.961 62.486 0.475 RESID 19 (P): CB 32.145 32.145 32.245 -0.100 RESID 20 (T): N 121.694 121.694 113.537 8.157 RESID 20 (T): HA 4.228 4.228 4.344 -0.116 RESID 20 (T): C 172.413 172.413 174.169 -1.756 RESID 20 (T): CA 62.891 62.891 60.605 2.286 RESID 20 (T): CB 71.036 71.036 69.895 1.141 RESID 20 (T): H 9.046 9.046 8.125 0.921 RESID 21 (V): N 127.141 127.141 125.897 1.244 RESID 21 (V): HA 4.547 4.547 4.177 0.370 RESID 21 (V): C 175.345 175.345 174.917 0.428 RESID 21 (V): CA 61.780 61.780 62.009 -0.229 RESID 21 (V): CB 32.259 32.259 31.420 0.839 RESID 21 (V): H 8.572 8.572 8.402 0.170 RESID 22 (I): N 130.341 130.341 127.451 2.890 RESID 22 (I): HA 4.293 4.293 4.531 -0.238 RESID 22 (I): C 173.794 173.794 174.225 -0.431 RESID 22 (I): CA 59.451 59.451 60.615 -1.164 RESID 22 (I): CB 39.664 39.664 42.509 -2.845 RESID 22 (I): H 8.913 8.913 7.979 0.934 RESID 23 (R): N 125.596 125.596 127.818 -2.222 RESID 23 (R): HA 5.509 5.509 5.235 0.274 RESID 23 (R): C 174.125 174.125 174.230 -0.105 RESID 23 (R): CA 54.005 54.005 55.445 -1.440 RESID 23 (R): CB 34.584 34.584 34.147 0.437 RESID 23 (R): H 8.595 8.595 8.857 -0.262 RESID 24 (W): N 123.124 123.124 127.746 -4.622 RESID 24 (W): HA 4.787 4.787 4.913 -0.126 RESID 24 (W): C 177.208 177.208 173.222 3.986 RESID 24 (W): CA 55.974 55.974 56.630 -0.656 RESID 24 (W): CB 32.407 32.407 33.056 -0.648 RESID 24 (W): H 9.098 9.098 9.160 -0.062 RESID 25 (S): N 123.623 123.623 121.245 2.378 RESID 25 (S): HA 4.827 4.827 4.510 0.317 RESID 25 (S): CA 58.442 58.442 57.076 1.366 RESID 25 (S): CB 63.993 63.993 63.654 0.339 RESID 25 (S): H 8.837 8.837 7.873 0.964 RESID 26 (E): HA 4.141 4.141 4.465 -0.324 RESID 26 (E): C 175.915 175.915 176.094 -0.179 RESID 26 (E): CA 55.264 55.264 56.714 -1.450 RESID 26 (E): CB 29.284 29.284 30.459 -1.175 RESID 27 (G): N 109.186 109.186 107.729 1.457 RESID 27 (G): C 173.380 173.380 174.901 -1.521 RESID 27 (G): CA 44.632 44.632 45.208 -0.576 RESID 27 (G): H 8.434 8.434 8.777 -0.343 RESID 28 (G): N 106.478 106.478 108.399 -1.921 RESID 28 (G): C 172.572 172.572 174.770 -2.198 RESID 28 (G): CA 43.697 43.697 44.340 -0.643 RESID 28 (G): H 7.948 7.948 7.963 -0.015 RESID 29 (K): N 120.742 120.742 117.889 2.853 RESID 29 (K): HA 4.615 4.615 4.454 0.161 RESID 29 (K): C 177.173 177.173 175.480 1.693 RESID 29 (K): CA 57.951 57.951 56.715 1.236 RESID 29 (K): CB 33.835 33.835 33.591 0.244 RESID 29 (K): H 10.077 10.077 8.229 1.848 RESID 30 (E): N 121.578 121.578 117.841 3.737 RESID 30 (E): HA 4.197 4.197 4.394 -0.197 RESID 30 (E): C 173.541 173.541 173.663 -0.122 RESID 30 (E): CA 55.980 55.980 55.556 0.424 RESID 30 (E): CB 32.473 32.473 31.967 0.506 RESID 30 (E): H 8.810 8.810 7.650 1.160 RESID 31 (V): N 124.182 124.182 121.875 2.307 RESID 31 (V): HA 4.540 4.540 4.663 -0.123 RESID 31 (V): C 173.552 173.552 174.260 -0.708 RESID 31 (V): CA 61.235 61.235 60.691 0.543 RESID 31 (V): CB 35.261 35.261 33.676 1.585 RESID 31 (V): H 7.704 7.704 8.205 -0.501 RESID 32 (F): N 123.930 123.930 123.772 0.158 RESID 32 (F): HA 5.567 5.567 5.320 0.247 RESID 32 (F): C 174.872 174.872 174.276 0.596 RESID 32 (F): CA 54.985 54.985 56.610 -1.625 RESID 32 (F): CB 44.349 44.349 44.116 0.233 RESID 32 (F): H 8.856 8.856 8.059 0.797 RESID 33 (I): N 116.493 116.493 121.332 -4.839 RESID 33 (I): HA 5.480 5.480 5.506 -0.026 RESID 33 (I): C 174.067 174.067 174.127 -0.060 RESID 33 (I): CA 59.509 59.509 59.223 0.286 RESID 33 (I): CB 43.294 43.294 41.819 1.475 RESID 33 (I): H 9.316 9.316 9.106 0.210 RESID 34 (S): N 116.962 116.962 121.664 -4.702 RESID 34 (S): HA 4.496 4.496 4.791 -0.295 RESID 34 (S): C 170.691 170.691 171.926 -1.235 RESID 34 (S): CA 57.343 57.343 56.965 0.378 RESID 34 (S): CB 67.249 67.249 65.129 2.120 RESID 34 (S): H 8.518 8.518 8.623 -0.105 RESID 35 (G): N 106.806 106.806 109.074 -2.268 RESID 35 (G): C 172.451 172.451 172.263 0.188 RESID 35 (G): CA 45.061 45.061 43.456 1.605 RESID 35 (G): H 7.200 7.200 7.103 0.097 RESID 36 (S): N 115.550 115.550 116.041 -0.491 RESID 36 (S): HA 3.388 3.388 4.289 -0.901 RESID 36 (S): C 177.094 177.094 176.921 0.173 RESID 36 (S): CA 60.882 60.882 60.850 0.032 RESID 36 (S): CB 61.978 61.978 63.435 -1.457 RESID 36 (S): H 8.952 8.952 7.876 1.076 RESID 37 (F): N 118.633 118.633 117.709 0.924 RESID 37 (F): HA 4.461 4.461 4.257 0.204 RESID 37 (F): C 175.254 175.254 175.523 -0.269 RESID 37 (F): CA 56.756 56.756 58.285 -1.529 RESID 37 (F): CB 37.763 37.763 38.041 -0.278 RESID 37 (F): H 6.475 6.475 8.001 -1.526 RESID 38 (N): N 119.885 119.885 116.033 3.852 RESID 38 (N): HA 4.940 4.940 4.673 0.267 RESID 38 (N): C 175.954 175.954 174.986 0.968 RESID 38 (N): CA 51.281 51.281 51.770 -0.489 RESID 38 (N): CB 37.201 37.201 39.802 -2.601 RESID 38 (N): H 6.610 6.610 6.949 -0.339 RESID 39 (N): N 117.264 117.264 118.426 -1.162 RESID 39 (N): HA 4.310 4.310 4.470 -0.160 RESID 39 (N): C 173.171 173.171 174.841 -1.670 RESID 39 (N): CA 54.788 54.788 54.488 0.300 RESID 39 (N): CB 36.994 36.994 37.185 -0.191 RESID 39 (N): H 7.822 7.822 7.868 -0.046 RESID 40 (W): N 113.463 113.463 113.737 -0.274 RESID 40 (W): HA 4.001 4.001 4.162 -0.161 RESID 40 (W): C 177.457 177.457 176.414 1.043 RESID 40 (W): CA 57.585 57.585 58.051 -0.466 RESID 40 (W): CB 24.787 24.787 26.346 -1.559 RESID 40 (W): H 8.300 8.300 7.722 0.578 RESID 41 (S): N 113.321 113.321 114.129 -0.808 RESID 41 (S): HA 4.216 4.216 4.623 -0.407 RESID 41 (S): C 174.913 174.913 174.261 0.652 RESID 41 (S): CA 60.460 60.460 59.228 1.232 RESID 41 (S): CB 64.591 64.591 64.788 -0.197 RESID 41 (S): H 7.549 7.549 8.397 -0.848 RESID 42 (T): N 112.097 112.097 115.849 -3.752 RESID 42 (T): HA 4.576 4.576 4.392 0.184 RESID 42 (T): C 174.798 174.798 172.484 2.314 RESID 42 (T): CA 59.920 59.920 61.794 -1.874 RESID 42 (T): CB 71.457 71.457 70.573 0.884 RESID 42 (T): H 7.088 7.088 7.876 -0.788 RESID 43 (K): N 122.104 122.104 125.788 -3.684 RESID 43 (K): HA 4.672 4.672 4.663 0.009 RESID 43 (K): C 174.839 174.839 176.267 -1.428 RESID 43 (K): CA 55.293 55.293 54.891 0.402 RESID 43 (K): CB 33.338 33.338 33.452 -0.114 RESID 43 (K): H 8.466 8.466 8.242 0.224 RESID 44 (I): N 128.655 128.655 126.603 2.052 RESID 44 (I): HA 4.628 4.628 4.542 0.086 RESID 44 (I): CA 58.572 58.572 58.232 0.340 RESID 44 (I): CB 40.104 40.104 38.610 1.494 RESID 44 (I): H 9.596 9.596 9.146 0.450 RESID 45 (P): HA 4.305 4.305 4.360 -0.055 RESID 45 (P): C 174.315 174.315 176.045 -1.730 RESID 45 (P): CA 62.731 62.731 62.523 0.208 RESID 45 (P): CB 32.246 32.246 32.314 -0.068 RESID 46 (L): N 122.198 122.198 124.817 -2.619 RESID 46 (L): HA 4.513 4.513 4.501 0.012 RESID 46 (L): CA 55.553 55.553 54.024 1.529 RESID 46 (L): CB 42.810 42.810 43.253 -0.443 RESID 46 (L): H 8.157 8.157 7.454 0.703 RESID 47 (I): HA 4.350 4.350 3.950 0.400 RESID 47 (I): C 175.903 175.903 176.217 -0.314 RESID 47 (I): CA 59.414 59.414 61.006 -1.592 RESID 47 (I): CB 39.396 39.396 37.419 1.977 RESID 48 (K): N 128.033 128.033 128.540 -0.507 RESID 48 (K): HA 3.906 3.906 4.092 -0.186 RESID 48 (K): C 176.252 176.252 175.615 0.637 RESID 48 (K): CA 56.702 56.702 56.592 0.110 RESID 48 (K): CB 32.596 32.596 32.601 -0.005 RESID 48 (K): H 8.661 8.661 8.377 0.284 RESID 49 (S): N 122.194 122.194 118.579 3.615 RESID 49 (S): HA 4.367 4.367 4.555 -0.188 RESID 49 (S): CA 56.282 56.282 56.259 0.023 RESID 49 (S): CB 62.849 62.849 65.106 -2.256 RESID 49 (S): H 8.638 8.638 8.034 0.604 RESID 50 (H): HA 4.042 4.042 4.304 -0.262 RESID 50 (H): CA 57.984 57.984 58.497 -0.513 RESID 50 (H): CB 27.897 27.897 29.887 -1.990 RESID 51 (N): HA 4.715 4.715 4.634 0.081 RESID 51 (N): C 174.091 174.091 174.204 -0.113 RESID 51 (N): CA 53.776 53.776 54.051 -0.275 RESID 51 (N): CB 39.134 39.134 39.415 -0.281 RESID 52 (D): N 119.149 119.149 112.907 6.242 RESID 52 (D): HA 4.962 4.962 4.340 0.622 RESID 52 (D): C 174.069 174.069 174.214 -0.145 RESID 52 (D): CA 53.544 53.544 53.261 0.283 RESID 52 (D): CB 43.556 43.556 41.640 1.916 RESID 52 (D): H 8.031 8.031 7.449 0.582 RESID 53 (F): N 118.169 118.169 117.154 1.015 RESID 53 (F): HA 5.150 5.150 4.936 0.214 RESID 53 (F): C 175.583 175.583 176.004 -0.421 RESID 53 (F): CA 57.372 57.372 58.225 -0.853 RESID 53 (F): CB 41.891 41.891 40.450 1.441 RESID 53 (F): H 8.534 8.534 8.227 0.307 RESID 54 (V): N 118.983 118.983 120.367 -1.384 RESID 54 (V): HA 5.325 5.325 4.827 0.498 RESID 54 (V): CA 60.134 60.134 60.591 -0.457 RESID 54 (V): CB 36.749 36.749 36.503 0.246 RESID 54 (V): H 9.324 9.324 8.399 0.925 RESID 55 (A): HA 4.707 4.707 4.825 -0.118 RESID 55 (A): C 174.786 174.786 175.509 -0.723 RESID 55 (A): CA 50.887 50.887 50.216 0.671 RESID 55 (A): CB 21.688 21.688 22.220 -0.531 RESID 56 (I): N 120.457 120.457 120.728 -0.271 RESID 56 (I): HA 4.552 4.552 4.367 0.185 RESID 56 (I): C 175.419 175.419 174.436 0.983 RESID 56 (I): CA 60.922 60.922 59.579 1.343 RESID 56 (I): CB 38.491 38.491 39.133 -0.642 RESID 56 (I): H 8.239 8.239 8.354 -0.115 RESID 57 (L): N 127.392 127.392 123.183 4.209 RESID 57 (L): HA 4.506 4.506 4.692 -0.186 RESID 57 (L): C 175.108 175.108 175.142 -0.034 RESID 57 (L): CA 52.742 52.742 52.610 0.132 RESID 57 (L): CB 45.170 45.170 46.042 -0.873 RESID 57 (L): H 8.828 8.828 7.920 0.908 RESID 58 (D): N 124.255 124.255 120.501 3.754 RESID 58 (D): HA 4.628 4.628 4.708 -0.080 RESID 58 (D): C 175.066 175.066 175.640 -0.574 RESID 58 (D): CA 52.941 52.941 54.027 -1.086 RESID 58 (D): CB 39.707 39.707 40.492 -0.785 RESID 58 (D): H 8.571 8.571 8.366 0.205 RESID 59 (L): N 124.092 124.092 125.001 -0.909 RESID 59 (L): HA 4.535 4.535 4.775 -0.240 RESID 59 (L): CA 50.873 50.873 51.169 -0.296 RESID 59 (L): CB 43.034 43.034 43.305 -0.271 RESID 59 (L): H 7.681 7.681 7.937 -0.256 RESID 60 (P): HA 4.601 4.601 4.483 0.118 RESID 60 (P): C 175.599 175.599 176.080 -0.481 RESID 60 (P): CA 61.482 61.482 62.105 -0.623 RESID 60 (P): CB 32.668 32.668 32.590 0.078 RESID 61 (E): N 119.164 119.164 121.919 -2.755 RESID 61 (E): HA 3.859 3.859 4.080 -0.221 RESID 61 (E): C 176.121 176.121 175.568 0.553 RESID 61 (E): CA 57.458 57.458 57.724 -0.266 RESID 61 (E): CB 30.249 30.249 28.998 1.251 RESID 61 (E): H 8.500 8.500 8.626 -0.126 RESID 62 (G): N 111.529 111.529 114.581 -3.052 RESID 62 (G): C 171.313 171.313 171.249 0.064 RESID 62 (G): CA 43.469 43.469 45.156 -1.687 RESID 62 (G): H 8.845 8.845 8.121 0.724 RESID 63 (E): N 119.100 119.100 121.762 -2.662 RESID 63 (E): HA 4.782 4.782 4.409 0.373 RESID 63 (E): C 175.530 175.530 174.484 1.046 RESID 63 (E): CA 54.978 54.978 54.703 0.275 RESID 63 (E): CB 31.383 31.383 32.146 -0.763 RESID 63 (E): H 8.015 8.015 8.037 -0.022 RESID 64 (H): N 121.786 121.786 121.666 0.120 RESID 64 (H): HA 4.817 4.817 5.097 -0.280 RESID 64 (H): C 174.358 174.358 173.512 0.846 RESID 64 (H): CA 54.970 54.970 54.621 0.349 RESID 64 (H): CB 34.109 34.109 32.967 1.142 RESID 64 (H): H 8.830 8.830 8.883 -0.053 RESID 65 (Q): N 121.667 121.667 118.724 2.943 RESID 65 (Q): HA 5.761 5.761 4.974 0.787 RESID 65 (Q): C 175.833 175.833 174.541 1.292 RESID 65 (Q): CA 53.833 53.833 55.059 -1.226 RESID 65 (Q): CB 32.265 32.265 31.976 0.289 RESID 65 (Q): H 8.637 8.637 8.972 -0.335 RESID 66 (Y): N 116.908 116.908 120.170 -3.262 RESID 66 (Y): HA 5.175 5.175 5.345 -0.170 RESID 66 (Y): C 171.751 171.751 173.896 -2.145 RESID 66 (Y): CA 56.983 56.983 54.793 2.190 RESID 66 (Y): CB 40.730 40.730 41.739 -1.009 RESID 66 (Y): H 8.894 8.894 7.663 1.231 RESID 67 (K): N 118.307 118.307 118.146 0.161 RESID 67 (K): HA 4.633 4.633 4.733 -0.100 RESID 67 (K): C 173.317 173.317 174.987 -1.670 RESID 67 (K): CA 56.876 56.876 54.854 2.022 RESID 67 (K): CB 37.200 37.200 36.944 0.256 RESID 67 (K): H 8.927 8.927 8.552 0.375 RESID 68 (F): N 118.691 118.691 122.311 -3.620 RESID 68 (F): HA 5.531 5.531 5.241 0.290 RESID 68 (F): C 173.861 173.861 175.564 -1.703 RESID 68 (F): CA 56.948 56.948 56.589 0.359 RESID 68 (F): CB 41.272 41.272 41.124 0.147 RESID 68 (F): H 8.436 8.436 8.296 0.140 RESID 69 (F): N 125.718 125.718 123.510 2.208 RESID 69 (F): HA 4.723 4.723 4.952 -0.229 RESID 69 (F): C 174.574 174.574 173.222 1.352 RESID 69 (F): CA 55.836 55.836 56.699 -0.863 RESID 69 (F): CB 40.156 40.156 40.876 -0.720 RESID 69 (F): H 9.000 9.000 8.570 0.430 RESID 70 (V): N 126.808 126.808 125.214 1.594 RESID 70 (V): HA 4.323 4.323 4.591 -0.268 RESID 70 (V): C 175.641 175.641 175.712 -0.071 RESID 70 (V): CA 60.508 60.508 59.404 1.104 RESID 70 (V): CB 33.470 33.470 34.528 -1.058 RESID 70 (V): H 8.688 8.688 8.033 0.655 RESID 71 (D): N 128.747 128.747 125.709 3.038 RESID 71 (D): HA 4.235 4.235 4.184 0.051 RESID 71 (D): C 176.119 176.119 176.259 -0.140 RESID 71 (D): CA 55.649 55.649 54.748 0.901 RESID 71 (D): CB 39.629 39.629 40.313 -0.684 RESID 71 (D): H 8.890 8.890 9.010 -0.120 RESID 72 (G): N 100.856 100.856 104.093 -3.237 RESID 72 (G): C 173.149 173.149 173.224 -0.075 RESID 72 (G): CA 45.255 45.255 45.227 0.028 RESID 72 (G): H 7.437 7.437 8.405 -0.968 RESID 73 (Q): N 117.716 117.716 113.896 3.820 RESID 73 (Q): HA 4.480 4.480 4.315 0.165 RESID 73 (Q): C 173.981 173.981 173.022 0.959 RESID 73 (Q): CA 53.285 53.285 53.045 0.240 RESID 73 (Q): CB 31.910 31.910 30.609 1.301 RESID 73 (Q): H 6.923 6.923 6.478 0.445 RESID 74 (W): N 123.738 123.738 121.976 1.762 RESID 74 (W): HA 5.813 5.813 5.196 0.617 RESID 74 (W): C 177.239 177.239 177.210 0.029 RESID 74 (W): CA 56.788 56.788 57.266 -0.478 RESID 74 (W): CB 29.918 29.918 29.780 0.138 RESID 74 (W): H 8.836 8.836 8.730 0.106 RESID 75 (V): N 121.900 121.900 119.748 2.152 RESID 75 (V): HA 4.986 4.986 4.852 0.134 RESID 75 (V): C 172.903 172.903 174.098 -1.195 RESID 75 (V): CA 60.625 60.625 59.370 1.255 RESID 75 (V): CB 36.654 36.654 35.383 1.271 RESID 75 (V): H 10.049 10.049 8.701 1.348 RESID 76 (H): N 119.400 119.400 115.630 3.770 RESID 76 (H): HA 5.578 5.578 5.232 0.346 RESID 76 (H): C 173.084 173.084 173.666 -0.582 RESID 76 (H): CA 54.260 54.260 54.413 -0.153 RESID 76 (H): CB 32.807 32.807 32.398 0.409 RESID 76 (H): H 7.758 7.758 8.092 -0.334 RESID 77 (D): N 121.057 121.057 123.165 -2.108 RESID 77 (D): HA 5.104 5.104 5.229 -0.125 RESID 77 (D): CA 50.464 50.464 51.863 -1.399 RESID 77 (D): CB 42.269 42.269 42.244 0.025 RESID 77 (D): H 10.717 10.717 8.709 2.008 RESID 78 (P): HA 4.535 4.535 4.495 0.040 RESID 78 (P): C 177.387 177.387 177.444 -0.057 RESID 78 (P): CA 63.597 63.597 64.508 -0.911 RESID 78 (P): CB 32.326 32.326 32.440 -0.114 RESID 79 (S): N 116.058 116.058 113.074 2.984 RESID 79 (S): HA 4.477 4.477 4.453 0.024 RESID 79 (S): C 173.819 173.819 175.029 -1.210 RESID 79 (S): CA 59.369 59.369 58.707 0.662 RESID 79 (S): CB 63.875 63.875 63.361 0.514 RESID 79 (S): H 8.853 8.853 8.142 0.711 RESID 80 (E): N 122.620 122.620 120.664 1.956 RESID 80 (E): HA 4.959 4.959 4.673 0.286 RESID 80 (E): CA 53.401 53.401 54.137 -0.736 RESID 80 (E): CB 30.620 30.620 30.221 0.399 RESID 80 (E): H 7.332 7.332 7.468 -0.136 RESID 81 (P): HA 4.439 4.439 4.448 -0.009 RESID 81 (P): C 177.020 177.020 175.674 1.346 RESID 81 (P): CA 63.696 63.696 63.103 0.593 RESID 81 (P): CB 28.219 28.219 30.221 -2.002 RESID 82 (V): N 114.720 114.720 116.662 -1.942 RESID 82 (V): HA 5.467 5.467 4.898 0.569 RESID 82 (V): C 175.787 175.787 174.935 0.852 RESID 82 (V): CA 58.599 58.599 59.658 -1.059 RESID 82 (V): CB 36.758 36.758 33.627 3.131 RESID 82 (V): H 8.221 8.221 7.926 0.295 RESID 83 (V): N 117.999 117.999 122.423 -4.424 RESID 83 (V): HA 4.410 4.410 4.447 -0.037 RESID 83 (V): C 173.384 173.384 174.140 -0.756 RESID 83 (V): CA 59.533 59.533 59.883 -0.350 RESID 83 (V): CB 35.305 35.305 36.283 -0.978 RESID 83 (V): H 8.898 8.898 8.826 0.072 RESID 84 (T): N 120.469 120.469 123.300 -2.831 RESID 84 (T): HA 4.751 4.751 4.462 0.289 RESID 84 (T): C 174.975 174.975 174.205 0.770 RESID 84 (T): CA 61.446 61.446 62.591 -1.145 RESID 84 (T): CB 68.959 68.959 68.075 0.884 RESID 84 (T): H 8.309 8.309 8.325 -0.016 RESID 85 (S): N 123.544 123.544 121.935 1.609 RESID 85 (S): HA 4.533 4.533 4.227 0.306 RESID 85 (S): CA 57.027 57.027 57.756 -0.729 RESID 85 (S): CB 65.264 65.264 64.374 0.890 RESID 85 (S): H 9.137 9.137 8.363 0.774 RESID 86 (Q): HA 4.092 4.092 4.176 -0.084 RESID 86 (Q): C 176.451 176.451 176.055 0.396 RESID 86 (Q): CA 58.070 58.070 57.957 0.113 RESID 86 (Q): CB 28.135 28.135 28.334 -0.199 RESID 87 (L): N 117.032 117.032 119.518 -2.486 RESID 87 (L): HA 4.259 4.259 4.462 -0.203 RESID 87 (L): C 177.470 177.470 177.339 0.131 RESID 87 (L): CA 54.650 54.650 54.274 0.376 RESID 87 (L): CB 41.676 41.676 40.840 0.836 RESID 87 (L): H 7.692 7.692 7.762 -0.070 RESID 88 (G): N 107.770 107.770 108.606 -0.836 RESID 88 (G): C 174.029 174.029 174.368 -0.339 RESID 88 (G): CA 45.262 45.262 45.743 -0.481 RESID 88 (G): H 7.932 7.932 7.865 0.067 RESID 89 (T): N 112.596 112.596 113.850 -1.254 RESID 89 (T): HA 4.259 4.259 4.563 -0.304 RESID 89 (T): C 172.837 172.837 174.466 -1.629 RESID 89 (T): CA 60.743 60.743 60.254 0.489 RESID 89 (T): CB 69.845 69.845 69.652 0.193 RESID 89 (T): H 7.148 7.148 7.355 -0.207 RESID 90 (I): N 123.927 123.927 127.766 -3.839 RESID 90 (I): HA 4.410 4.410 4.178 0.232 RESID 90 (I): C 175.007 175.007 175.290 -0.283 RESID 90 (I): CA 60.551 60.551 61.080 -0.529 RESID 90 (I): CB 38.935 38.935 37.006 1.929 RESID 90 (I): H 8.514 8.514 8.788 -0.274 RESID 91 (N): N 123.450 123.450 121.752 1.698 RESID 91 (N): HA 5.287 5.287 4.896 0.391 RESID 91 (N): C 175.916 175.916 173.481 2.435 RESID 91 (N): CA 50.976 50.976 51.928 -0.952 RESID 91 (N): CB 42.176 42.176 41.262 0.914 RESID 91 (N): H 8.497 8.497 8.627 -0.130 RESID 92 (N): N 115.675 115.675 117.146 -1.471 RESID 92 (N): HA 5.611 5.611 4.704 0.907 RESID 92 (N): C 173.765 173.765 173.743 0.022 RESID 92 (N): CA 54.812 54.812 53.846 0.966 RESID 92 (N): CB 41.743 41.743 39.032 2.711 RESID 92 (N): H 8.721 8.721 8.508 0.213 RESID 93 (L): N 120.001 120.001 119.850 0.151 RESID 93 (L): HA 5.337 5.337 4.761 0.576 RESID 93 (L): C 175.864 175.864 175.075 0.789 RESID 93 (L): CA 53.522 53.522 54.294 -0.772 RESID 93 (L): CB 47.123 47.123 45.519 1.604 RESID 93 (L): H 7.661 7.661 7.714 -0.053 RESID 94 (I): N 124.682 124.682 125.371 -0.689 RESID 94 (I): HA 4.847 4.847 4.674 0.173 RESID 94 (I): C 172.078 172.078 173.351 -1.273 RESID 94 (I): CA 59.351 59.351 60.602 -1.251 RESID 94 (I): CB 42.091 42.091 42.751 -0.660 RESID 94 (I): H 9.282 9.282 9.277 0.005 RESID 95 (H): N 126.782 126.782 127.744 -0.962 RESID 95 (H): HA 5.110 5.110 5.052 0.058 RESID 95 (H): C 174.655 174.655 173.741 0.914 RESID 95 (H): CA 54.334 54.334 54.846 -0.512 RESID 95 (H): CB 31.399 31.399 30.190 1.209 RESID 95 (H): H 8.690 8.690 8.645 0.045 RESID 96 (V): N 128.616 128.616 126.107 2.509 RESID 96 (V): HA 4.115 4.115 4.243 -0.128 RESID 96 (V): C 175.515 175.515 175.242 0.273 RESID 96 (V): CA 62.502 62.502 62.422 0.080 RESID 96 (V): CB 32.332 32.332 32.809 -0.477 RESID 96 (V): H 9.082 9.082 8.299 0.783 RESID 97 (K): N 128.692 128.692 125.997 2.695 RESID 97 (K): HA 4.550 4.550 4.651 -0.101 RESID 97 (K): C 176.019 176.019 175.281 0.738 RESID 97 (K): CA 55.091 55.091 54.385 0.706 RESID 97 (K): CB 34.588 34.588 35.276 -0.688 RESID 97 (K): H 8.708 8.708 8.339 0.369 RESID 98 (K): N 122.635 122.635 120.503 2.132 RESID 98 (K): HA 4.122 4.122 4.452 -0.330 RESID 98 (K): C 176.947 176.947 176.587 0.360 RESID 98 (K): CA 57.232 57.232 56.241 0.991 RESID 98 (K): CB 32.849 32.849 33.193 -0.344 RESID 98 (K): H 8.717 8.717 8.326 0.391 RESID 99 (S): N 116.737 116.737 115.017 1.720 RESID 99 (S): HA 4.357 4.357 4.695 -0.338 RESID 99 (S): C 174.335 174.335 174.014 0.321 RESID 99 (S): CA 58.240 58.240 57.877 0.363 RESID 99 (S): CB 63.664 63.664 63.547 0.117 RESID 99 (S): H 8.393 8.393 8.604 -0.211 RESID 100 (D): N 122.287 122.287 120.675 1.612 RESID 100 (D): HA 4.526 4.526 4.699 -0.173 RESID 100 (D): C 175.823 175.823 176.290 -0.467 RESID 100 (D): CA 54.813 54.813 54.422 0.391 RESID 100 (D): CB 40.938 40.938 41.164 -0.226 RESID 100 (D): H 8.288 8.288 8.319 -0.031 RESID 101 (F): N 118.668 118.668 119.278 -0.610 RESID 101 (F): HA 4.575 4.575 4.256 0.319 RESID 101 (F): C 175.279 175.279 176.895 -1.616 RESID 101 (F): CA 57.462 57.462 60.542 -3.080 RESID 101 (F): CB 39.557 39.557 39.748 -0.191 RESID 101 (F): H 7.923 7.923 7.889 0.034 RESID 102 (E): N 122.081 122.081 117.917 4.164 RESID 102 (E): HA 4.180 4.180 4.180 0.000 RESID 102 (E): C 175.388 175.388 176.598 -1.210 RESID 102 (E): CA 56.308 56.308 58.111 -1.803 RESID 102 (E): CB 30.585 30.585 29.863 0.723 RESID 102 (E): H 8.138 8.138 8.573 -0.435 RESID 103 (V): N 120.545 120.545 119.465 1.080 RESID 103 (V): HA 4.024 4.024 3.979 0.045 RESID 103 (V): C 175.359 175.359 175.481 -0.122 RESID 103 (V): CA 61.673 61.673 62.313 -0.640 RESID 103 (V): CB 33.098 33.098 32.558 0.540 RESID 103 (V): H 7.934 7.934 7.701 0.233 RESID 104 (F): N 124.359 124.359 122.875 1.484 RESID 104 (F): HA 4.695 4.695 4.629 0.066 RESID 104 (F): C 174.530 174.530 175.391 -0.861 RESID 104 (F): CA 57.140 57.140 57.672 -0.532 RESID 104 (F): CB 39.964 39.964 39.153 0.811 RESID 104 (F): H 8.340 8.340 8.054 0.286 N HA C CA CB H RESID 3 (M): -0.387 0.277 0.733 -0.065 -0.875 0.517 RESID 4 (G): -1.599 ----- 0.494 0.220 ----- -0.045 RESID 5 (I): 0.395 -0.242 1.905 -0.126 -0.726 0.247 RESID 6 (R): -0.638 -0.303 0.200 0.098 -1.161 0.093 RESID 7 (N): 5.446 -0.376 0.655 1.851 1.252 -0.430 RESID 8 (S): 2.098 ----- 0.202 0.595 -0.754 -0.385 RESID 9 (D): 1.199 0.010 0.056 0.346 0.236 0.035 RESID 10 (S): 0.084 0.088 1.442 -0.686 1.220 -0.056 RESID 11 (V): 3.561 -0.258 1.599 0.366 -1.300 0.345 RESID 12 (K): 0.841 ----- ----- ----- ----- 0.045 RESID 13 (P): ----- 0.070 0.340 -0.409 0.544 ----- RESID 14 (T): 1.415 0.121 -0.633 -0.264 0.422 0.642 RESID 15 (Q): 2.708 0.193 -0.513 -1.298 0.250 -0.081 RESID 16 (Q): 2.428 -0.182 0.574 0.298 0.139 -0.104 RESID 17 (A): 2.253 -0.142 0.757 -0.051 -0.813 0.054 RESID 18 (R): 0.043 -0.125 ----- -0.853 0.732 -0.213 RESID 19 (P): ----- 0.118 -0.271 0.475 -0.100 ----- RESID 20 (T): 8.157 -0.116 -1.756 2.286 1.141 0.921 RESID 21 (V): 1.244 0.370 0.428 -0.229 0.839 0.170 RESID 22 (I): 2.890 -0.238 -0.431 -1.164 -2.845 0.934 RESID 23 (R): -2.222 0.274 -0.105 -1.440 0.437 -0.262 RESID 24 (W): -4.622 -0.126 3.986 -0.656 -0.648 -0.062 RESID 25 (S): 2.378 0.317 ----- 1.366 0.339 0.964 RESID 26 (E): ----- -0.324 -0.179 -1.450 -1.175 ----- RESID 27 (G): 1.457 ----- -1.521 -0.576 ----- -0.343 RESID 28 (G): -1.921 ----- -2.198 -0.643 ----- -0.015 RESID 29 (K): 2.853 0.161 1.693 1.236 0.244 1.848 RESID 30 (E): 3.737 -0.197 -0.122 0.424 0.506 1.160 RESID 31 (V): 2.307 -0.123 -0.708 0.543 1.585 -0.501 RESID 32 (F): 0.158 0.247 0.596 -1.625 0.233 0.797 RESID 33 (I): -4.839 -0.026 -0.060 0.286 1.475 0.210 RESID 34 (S): -4.702 -0.295 -1.235 0.378 2.120 -0.105 RESID 35 (G): -2.268 ----- 0.188 1.605 ----- 0.097 RESID 36 (S): -0.491 -0.901 0.173 0.032 -1.457 1.076 RESID 37 (F): 0.924 0.204 -0.269 -1.529 -0.278 -1.526 RESID 38 (N): 3.852 0.267 0.968 -0.489 -2.601 -0.339 RESID 39 (N): -1.162 -0.160 -1.670 0.300 -0.191 -0.046 RESID 40 (W): -0.274 -0.161 1.043 -0.466 -1.559 0.578 RESID 41 (S): -0.808 -0.407 0.652 1.232 -0.197 -0.848 RESID 42 (T): -3.752 0.184 2.314 -1.874 0.884 -0.788 RESID 43 (K): -3.684 0.009 -1.428 0.402 -0.114 0.224 RESID 44 (I): 2.052 0.086 ----- 0.340 1.494 0.450 RESID 45 (P): ----- -0.055 -1.730 0.208 -0.068 ----- RESID 46 (L): -2.619 0.012 ----- 1.529 -0.443 0.703 RESID 47 (I): ----- 0.400 -0.314 -1.592 1.977 ----- RESID 48 (K): -0.507 -0.186 0.637 0.110 -0.005 0.284 RESID 49 (S): 3.615 -0.188 ----- 0.023 -2.256 0.604 RESID 50 (H): ----- -0.262 ----- -0.513 -1.990 ----- RESID 51 (N): ----- 0.081 -0.113 -0.275 -0.281 ----- RESID 52 (D): 6.242 0.622 -0.145 0.283 1.916 0.582 RESID 53 (F): 1.015 0.214 -0.421 -0.853 1.441 0.307 RESID 54 (V): -1.384 0.498 ----- -0.457 0.246 0.925 RESID 55 (A): ----- -0.118 -0.723 0.671 -0.531 ----- RESID 56 (I): -0.271 0.185 0.983 1.343 -0.642 -0.115 RESID 57 (L): 4.209 -0.186 -0.034 0.132 -0.873 0.908 RESID 58 (D): 3.754 -0.080 -0.574 -1.086 -0.785 0.205 RESID 59 (L): -0.909 -0.240 ----- -0.296 -0.271 -0.256 RESID 60 (P): ----- 0.118 -0.481 -0.623 0.078 ----- RESID 61 (E): -2.755 -0.221 0.553 -0.266 1.251 -0.126 RESID 62 (G): -3.052 ----- 0.064 -1.687 ----- 0.724 RESID 63 (E): -2.662 0.373 1.046 0.275 -0.763 -0.022 RESID 64 (H): 0.120 -0.280 0.846 0.349 1.142 -0.053 RESID 65 (Q): 2.943 0.787 1.292 -1.226 0.289 -0.335 RESID 66 (Y): -3.262 -0.170 -2.145 2.190 -1.009 1.231 RESID 67 (K): 0.161 -0.100 -1.670 2.022 0.256 0.375 RESID 68 (F): -3.620 0.290 -1.703 0.359 0.147 0.140 RESID 69 (F): 2.208 -0.229 1.352 -0.863 -0.720 0.430 RESID 70 (V): 1.594 -0.268 -0.071 1.104 -1.058 0.655 RESID 71 (D): 3.038 0.051 -0.140 0.901 -0.684 -0.120 RESID 72 (G): -3.237 ----- -0.075 0.028 ----- -0.968 RESID 73 (Q): 3.820 0.165 0.959 0.240 1.301 0.445 RESID 74 (W): 1.762 0.617 0.029 -0.478 0.138 0.106 RESID 75 (V): 2.152 0.134 -1.195 1.255 1.271 1.348 RESID 76 (H): 3.770 0.346 -0.582 -0.153 0.409 -0.334 RESID 77 (D): -2.108 -0.125 ----- -1.399 0.025 2.008 RESID 78 (P): ----- 0.040 -0.057 -0.911 -0.114 ----- RESID 79 (S): 2.984 0.024 -1.210 0.662 0.514 0.711 RESID 80 (E): 1.956 0.286 ----- -0.736 0.399 -0.136 RESID 81 (P): ----- -0.009 1.346 0.593 -2.002 ----- RESID 82 (V): -1.942 0.569 0.852 -1.059 3.131 0.295 RESID 83 (V): -4.424 -0.037 -0.756 -0.350 -0.978 0.072 RESID 84 (T): -2.831 0.289 0.770 -1.145 0.884 -0.016 RESID 85 (S): 1.609 0.306 ----- -0.729 0.890 0.774 RESID 86 (Q): ----- -0.084 0.396 0.113 -0.199 ----- RESID 87 (L): -2.486 -0.203 0.131 0.376 0.836 -0.070 RESID 88 (G): -0.836 ----- -0.339 -0.481 ----- 0.067 RESID 89 (T): -1.254 -0.304 -1.629 0.489 0.193 -0.207 RESID 90 (I): -3.839 0.232 -0.283 -0.529 1.929 -0.274 RESID 91 (N): 1.698 0.391 2.435 -0.952 0.914 -0.130 RESID 92 (N): -1.471 0.907 0.022 0.966 2.711 0.213 RESID 93 (L): 0.151 0.576 0.789 -0.772 1.604 -0.053 RESID 94 (I): -0.689 0.173 -1.273 -1.251 -0.660 0.005 RESID 95 (H): -0.962 0.058 0.914 -0.512 1.209 0.045 RESID 96 (V): 2.509 -0.128 0.273 0.080 -0.477 0.783 RESID 97 (K): 2.695 -0.101 0.738 0.706 -0.688 0.369 RESID 98 (K): 2.132 -0.330 0.360 0.991 -0.344 0.391 RESID 99 (S): 1.720 -0.338 0.321 0.363 0.117 -0.211 RESID 100 (D): 1.612 -0.173 -0.467 0.391 -0.226 -0.031 RESID 101 (F): -0.610 0.319 -1.616 -3.080 -0.191 0.034 RESID 102 (E): 4.164 0.000 -1.210 -1.803 0.723 -0.435 RESID 103 (V): 1.080 0.045 -0.122 -0.640 0.540 0.233 RESID 104 (F): 1.484 0.066 -0.861 -0.532 0.811 0.286 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 91 Average Difference: -0.485 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 107 Average Difference: -0.008 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 91 Average Difference: -0.029 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 102 Average Difference: 0.088 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 95 Average Difference: -0.108 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 91 Average Difference: -0.195 +/- 0.556 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.280 6.329 RESID 2 (A): HA 4.336 4.336 4.744 -0.408 RESID 2 (A): C 177.730 177.730 176.183 1.547 RESID 2 (A): CA 52.590 52.590 51.759 0.831 RESID 2 (A): CB 19.509 19.509 20.158 -0.649 RESID 2 (A): H 8.252 8.252 8.280 -0.028 RESID 3 (M): N 119.597 119.597 118.945 0.652 RESID 3 (M): HA 4.457 4.457 4.887 -0.430 RESID 3 (M): C 176.640 176.640 174.835 1.805 RESID 3 (M): CA 55.433 55.433 55.868 -0.435 RESID 3 (M): CB 32.141 32.141 33.702 -1.561 RESID 3 (M): H 8.526 8.526 8.308 0.218 RESID 4 (G): N 110.104 110.104 111.602 -1.498 RESID 4 (G): C 173.846 173.846 173.007 0.839 RESID 4 (G): CA 45.289 45.289 44.785 0.504 RESID 4 (G): H 8.388 8.388 8.403 -0.015 RESID 5 (I): N 120.177 120.177 123.036 -2.859 RESID 5 (I): HA 4.142 4.142 4.080 0.062 RESID 5 (I): C 176.245 176.245 175.841 0.404 RESID 5 (I): CA 60.706 60.706 61.534 -0.828 RESID 5 (I): CB 38.686 38.686 37.441 1.245 RESID 5 (I): H 7.995 7.995 8.351 -0.356 RESID 6 (R): N 125.295 125.295 127.016 -1.721 RESID 6 (R): HA 4.347 4.347 4.570 -0.223 RESID 6 (R): C 174.908 174.908 174.947 -0.039 RESID 6 (R): CA 55.812 55.812 55.399 0.413 RESID 6 (R): CB 30.829 30.829 29.853 0.976 RESID 6 (R): H 8.451 8.451 8.388 0.063 RESID 7 (N): N 125.979 125.979 120.175 5.804 RESID 7 (N): HA 4.483 4.483 5.093 -0.610 RESID 7 (N): C 175.993 175.993 174.397 1.596 RESID 7 (N): CA 54.699 54.699 52.690 2.009 RESID 7 (N): CB 40.744 40.744 39.893 0.851 RESID 7 (N): H 8.072 8.072 8.417 -0.345 RESID 8 (S): N 120.939 120.939 114.958 5.981 RESID 8 (S): C 174.402 174.402 174.127 0.275 RESID 8 (S): CA 58.678 58.678 57.656 1.022 RESID 8 (S): CB 63.735 63.735 65.841 -2.106 RESID 8 (S): H 8.363 8.363 8.558 -0.195 RESID 9 (D): N 122.169 122.169 119.984 2.185 RESID 9 (D): HA 4.612 4.612 4.451 0.161 RESID 9 (D): C 176.302 176.302 176.454 -0.152 RESID 9 (D): CA 54.667 54.667 54.792 -0.125 RESID 9 (D): CB 41.092 41.092 40.818 0.274 RESID 9 (D): H 8.334 8.334 8.632 -0.298 RESID 10 (S): N 115.330 115.330 116.301 -0.971 RESID 10 (S): HA 4.408 4.408 4.130 0.278 RESID 10 (S): C 174.338 174.338 173.768 0.570 RESID 10 (S): CA 58.421 58.421 59.080 -0.659 RESID 10 (S): CB 63.749 63.749 62.549 1.200 RESID 10 (S): H 8.130 8.130 8.625 -0.495 RESID 11 (V): N 121.719 121.719 116.706 5.013 RESID 11 (V): HA 4.088 4.088 4.480 -0.392 RESID 11 (V): C 175.837 175.837 174.277 1.560 RESID 11 (V): CA 61.972 61.972 61.010 0.962 RESID 11 (V): CB 32.508 32.508 33.415 -0.907 RESID 11 (V): H 8.040 8.040 7.722 0.318 RESID 12 (K): N 126.544 126.544 125.004 1.540 RESID 12 (K): H 8.349 8.349 8.492 -0.143 RESID 13 (P): HA 4.459 4.459 4.365 0.094 RESID 13 (P): C 177.038 177.038 176.750 0.288 RESID 13 (P): CA 62.868 62.868 63.408 -0.541 RESID 13 (P): CB 32.182 32.182 31.887 0.295 RESID 14 (T): N 114.515 114.515 112.071 2.444 RESID 14 (T): HA 4.255 4.255 4.288 -0.033 RESID 14 (T): C 174.477 174.477 174.368 0.109 RESID 14 (T): CA 61.813 61.813 62.668 -0.855 RESID 14 (T): CB 69.675 69.675 68.369 1.306 RESID 14 (T): H 8.234 8.234 7.954 0.280 RESID 15 (Q): N 122.586 122.586 123.887 -1.301 RESID 15 (Q): HA 4.346 4.346 4.549 -0.203 RESID 15 (Q): C 175.452 175.452 174.573 0.879 RESID 15 (Q): CA 55.562 55.562 54.664 0.898 RESID 15 (Q): CB 29.535 29.535 31.481 -1.946 RESID 15 (Q): H 8.380 8.380 8.331 0.049 RESID 16 (Q): N 122.137 122.137 120.504 1.633 RESID 16 (Q): HA 4.260 4.260 4.557 -0.297 RESID 16 (Q): C 175.050 175.050 174.115 0.935 RESID 16 (Q): CA 55.542 55.542 55.355 0.187 RESID 16 (Q): CB 29.726 29.726 30.009 -0.283 RESID 16 (Q): H 8.457 8.457 8.543 -0.086 RESID 17 (A): N 125.292 125.292 125.159 0.133 RESID 17 (A): HA 4.311 4.311 4.546 -0.235 RESID 17 (A): C 176.628 176.628 175.838 0.790 RESID 17 (A): CA 51.712 51.712 52.209 -0.497 RESID 17 (A): CB 19.967 19.967 21.223 -1.256 RESID 17 (A): H 8.323 8.323 8.440 -0.117 RESID 18 (R): N 122.106 122.106 120.860 1.246 RESID 18 (R): HA 4.621 4.621 4.664 -0.043 RESID 18 (R): CA 53.226 53.226 53.896 -0.670 RESID 18 (R): CB 30.775 30.775 31.081 -0.306 RESID 18 (R): H 8.591 8.591 8.621 -0.030 RESID 19 (P): HA 4.584 4.584 4.562 0.022 RESID 19 (P): C 176.098 176.098 176.372 -0.274 RESID 19 (P): CA 62.961 62.961 62.465 0.496 RESID 19 (P): CB 32.145 32.145 32.231 -0.086 RESID 20 (T): N 121.694 121.694 113.164 8.530 RESID 20 (T): HA 4.228 4.228 4.356 -0.128 RESID 20 (T): C 172.413 172.413 174.255 -1.842 RESID 20 (T): CA 62.891 62.891 60.191 2.700 RESID 20 (T): CB 71.036 71.036 70.037 0.999 RESID 20 (T): H 9.046 9.046 8.175 0.871 RESID 21 (V): N 127.141 127.141 126.116 1.025 RESID 21 (V): HA 4.547 4.547 4.208 0.339 RESID 21 (V): C 175.345 175.345 174.370 0.975 RESID 21 (V): CA 61.780 61.780 61.359 0.421 RESID 21 (V): CB 32.259 32.259 31.271 0.988 RESID 21 (V): H 8.572 8.572 8.428 0.144 RESID 22 (I): N 130.341 130.341 126.302 4.039 RESID 22 (I): HA 4.293 4.293 4.538 -0.245 RESID 22 (I): C 173.794 173.794 174.477 -0.683 RESID 22 (I): CA 59.451 59.451 60.461 -1.010 RESID 22 (I): CB 39.664 39.664 42.349 -2.685 RESID 22 (I): H 8.913 8.913 8.066 0.847 RESID 23 (R): N 125.596 125.596 127.366 -1.770 RESID 23 (R): HA 5.509 5.509 5.213 0.296 RESID 23 (R): C 174.125 174.125 174.207 -0.082 RESID 23 (R): CA 54.005 54.005 55.435 -1.430 RESID 23 (R): CB 34.584 34.584 34.210 0.374 RESID 23 (R): H 8.595 8.595 8.852 -0.257 RESID 24 (W): N 123.124 123.124 128.629 -5.505 RESID 24 (W): HA 4.787 4.787 4.931 -0.144 RESID 24 (W): C 177.208 177.208 173.503 3.705 RESID 24 (W): CA 55.974 55.974 56.678 -0.704 RESID 24 (W): CB 32.407 32.407 32.718 -0.310 RESID 24 (W): H 9.098 9.098 9.182 -0.084 RESID 25 (S): N 123.623 123.623 120.935 2.688 RESID 25 (S): HA 4.827 4.827 4.610 0.217 RESID 25 (S): CA 58.442 58.442 57.024 1.418 RESID 25 (S): CB 63.993 63.993 64.314 -0.321 RESID 25 (S): H 8.837 8.837 7.954 0.883 RESID 26 (E): HA 4.141 4.141 4.400 -0.259 RESID 26 (E): C 175.915 175.915 176.338 -0.423 RESID 26 (E): CA 55.264 55.264 56.556 -1.292 RESID 26 (E): CB 29.284 29.284 30.374 -1.090 RESID 27 (G): N 109.186 109.186 107.599 1.587 RESID 27 (G): C 173.380 173.380 174.798 -1.418 RESID 27 (G): CA 44.632 44.632 45.172 -0.540 RESID 27 (G): H 8.434 8.434 8.680 -0.246 RESID 28 (G): N 106.478 106.478 108.322 -1.844 RESID 28 (G): C 172.572 172.572 174.266 -1.694 RESID 28 (G): CA 43.697 43.697 44.339 -0.642 RESID 28 (G): H 7.948 7.948 7.947 0.001 RESID 29 (K): N 120.742 120.742 118.044 2.698 RESID 29 (K): HA 4.615 4.615 4.479 0.136 RESID 29 (K): C 177.173 177.173 176.373 0.800 RESID 29 (K): CA 57.951 57.951 56.893 1.058 RESID 29 (K): CB 33.835 33.835 33.350 0.485 RESID 29 (K): H 10.077 10.077 8.334 1.743 RESID 30 (E): N 121.578 121.578 117.922 3.656 RESID 30 (E): HA 4.197 4.197 4.384 -0.187 RESID 30 (E): C 173.541 173.541 173.385 0.156 RESID 30 (E): CA 55.980 55.980 55.511 0.469 RESID 30 (E): CB 32.473 32.473 32.123 0.350 RESID 30 (E): H 8.810 8.810 7.711 1.099 RESID 31 (V): N 124.182 124.182 122.081 2.101 RESID 31 (V): HA 4.540 4.540 4.635 -0.095 RESID 31 (V): C 173.552 173.552 174.008 -0.456 RESID 31 (V): CA 61.235 61.235 60.542 0.693 RESID 31 (V): CB 35.261 35.261 33.134 2.127 RESID 31 (V): H 7.704 7.704 8.284 -0.580 RESID 32 (F): N 123.930 123.930 124.934 -1.004 RESID 32 (F): HA 5.567 5.567 5.384 0.183 RESID 32 (F): C 174.872 174.872 174.395 0.477 RESID 32 (F): CA 54.985 54.985 56.422 -1.438 RESID 32 (F): CB 44.349 44.349 43.924 0.425 RESID 32 (F): H 8.856 8.856 8.211 0.645 RESID 33 (I): N 116.493 116.493 121.404 -4.911 RESID 33 (I): HA 5.480 5.480 5.517 -0.037 RESID 33 (I): C 174.067 174.067 174.182 -0.115 RESID 33 (I): CA 59.509 59.509 59.163 0.346 RESID 33 (I): CB 43.294 43.294 41.746 1.548 RESID 33 (I): H 9.316 9.316 9.147 0.169 RESID 34 (S): N 116.962 116.962 121.522 -4.560 RESID 34 (S): HA 4.496 4.496 4.778 -0.282 RESID 34 (S): C 170.691 170.691 171.963 -1.272 RESID 34 (S): CA 57.343 57.343 57.121 0.222 RESID 34 (S): CB 67.249 67.249 65.227 2.022 RESID 34 (S): H 8.518 8.518 8.581 -0.063 RESID 35 (G): N 106.806 106.806 109.421 -2.615 RESID 35 (G): C 172.451 172.451 171.993 0.458 RESID 35 (G): CA 45.061 45.061 43.550 1.512 RESID 35 (G): H 7.200 7.200 7.121 0.079 RESID 36 (S): N 115.550 115.550 116.404 -0.854 RESID 36 (S): HA 3.388 3.388 4.306 -0.918 RESID 36 (S): C 177.094 177.094 176.811 0.283 RESID 36 (S): CA 60.882 60.882 60.227 0.655 RESID 36 (S): CB 61.978 61.978 63.381 -1.403 RESID 36 (S): H 8.952 8.952 7.978 0.974 RESID 37 (F): N 118.633 118.633 116.715 1.918 RESID 37 (F): HA 4.461 4.461 4.272 0.189 RESID 37 (F): C 175.254 175.254 175.604 -0.350 RESID 37 (F): CA 56.756 56.756 58.390 -1.634 RESID 37 (F): CB 37.763 37.763 38.042 -0.279 RESID 37 (F): H 6.475 6.475 8.157 -1.682 RESID 38 (N): N 119.885 119.885 116.025 3.860 RESID 38 (N): HA 4.940 4.940 4.664 0.276 RESID 38 (N): C 175.954 175.954 174.986 0.968 RESID 38 (N): CA 51.281 51.281 51.734 -0.453 RESID 38 (N): CB 37.201 37.201 39.753 -2.552 RESID 38 (N): H 6.610 6.610 6.935 -0.325 RESID 39 (N): N 117.264 117.264 118.417 -1.153 RESID 39 (N): HA 4.310 4.310 4.472 -0.162 RESID 39 (N): C 173.171 173.171 174.864 -1.693 RESID 39 (N): CA 54.788 54.788 54.480 0.308 RESID 39 (N): CB 36.994 36.994 37.163 -0.169 RESID 39 (N): H 7.822 7.822 7.879 -0.057 RESID 40 (W): N 113.463 113.463 114.308 -0.845 RESID 40 (W): HA 4.001 4.001 4.168 -0.167 RESID 40 (W): C 177.457 177.457 176.376 1.081 RESID 40 (W): CA 57.585 57.585 58.028 -0.443 RESID 40 (W): CB 24.787 24.787 26.402 -1.615 RESID 40 (W): H 8.300 8.300 7.754 0.546 RESID 41 (S): N 113.321 113.321 114.052 -0.731 RESID 41 (S): HA 4.216 4.216 4.579 -0.363 RESID 41 (S): C 174.913 174.913 174.325 0.588 RESID 41 (S): CA 60.460 60.460 58.867 1.593 RESID 41 (S): CB 64.591 64.591 63.911 0.680 RESID 41 (S): H 7.549 7.549 8.340 -0.791 RESID 42 (T): N 112.097 112.097 114.460 -2.363 RESID 42 (T): HA 4.576 4.576 4.363 0.213 RESID 42 (T): C 174.798 174.798 172.135 2.663 RESID 42 (T): CA 59.920 59.920 61.704 -1.784 RESID 42 (T): CB 71.457 71.457 70.192 1.264 RESID 42 (T): H 7.088 7.088 7.775 -0.687 RESID 43 (K): N 122.104 122.104 125.547 -3.443 RESID 43 (K): HA 4.672 4.672 4.722 -0.050 RESID 43 (K): C 174.839 174.839 176.050 -1.211 RESID 43 (K): CA 55.293 55.293 55.072 0.221 RESID 43 (K): CB 33.338 33.338 33.516 -0.178 RESID 43 (K): H 8.466 8.466 8.300 0.166 RESID 44 (I): N 128.655 128.655 126.523 2.132 RESID 44 (I): HA 4.628 4.628 4.560 0.068 RESID 44 (I): CA 58.572 58.572 58.276 0.296 RESID 44 (I): CB 40.104 40.104 38.666 1.438 RESID 44 (I): H 9.596 9.596 9.146 0.450 RESID 45 (P): HA 4.305 4.305 4.366 -0.061 RESID 45 (P): C 174.315 174.315 176.091 -1.776 RESID 45 (P): CA 62.731 62.731 62.544 0.187 RESID 45 (P): CB 32.246 32.246 32.345 -0.099 RESID 46 (L): N 122.198 122.198 124.832 -2.634 RESID 46 (L): HA 4.513 4.513 4.531 -0.018 RESID 46 (L): CA 55.553 55.553 53.872 1.681 RESID 46 (L): CB 42.810 42.810 42.989 -0.179 RESID 46 (L): H 8.157 8.157 7.532 0.625 RESID 47 (I): HA 4.350 4.350 3.859 0.491 RESID 47 (I): C 175.903 175.903 175.885 0.018 RESID 47 (I): CA 59.414 59.414 60.970 -1.556 RESID 47 (I): CB 39.396 39.396 36.432 2.964 RESID 48 (K): N 128.033 128.033 129.076 -1.043 RESID 48 (K): HA 3.906 3.906 3.928 -0.022 RESID 48 (K): C 176.252 176.252 175.627 0.625 RESID 48 (K): CA 56.702 56.702 57.021 -0.319 RESID 48 (K): CB 32.596 32.596 32.573 0.023 RESID 48 (K): H 8.661 8.661 8.323 0.338 RESID 49 (S): N 122.194 122.194 118.862 3.332 RESID 49 (S): HA 4.367 4.367 4.698 -0.331 RESID 49 (S): CA 56.282 56.282 55.972 0.310 RESID 49 (S): CB 62.849 62.849 65.359 -2.510 RESID 49 (S): H 8.638 8.638 8.109 0.529 RESID 50 (H): HA 4.042 4.042 4.304 -0.262 RESID 50 (H): CA 57.984 57.984 57.879 0.105 RESID 50 (H): CB 27.897 27.897 29.772 -1.875 RESID 51 (N): HA 4.715 4.715 4.360 0.355 RESID 51 (N): C 174.091 174.091 174.616 -0.525 RESID 51 (N): CA 53.776 53.776 53.289 0.487 RESID 51 (N): CB 39.134 39.134 39.388 -0.254 RESID 52 (D): N 119.149 119.149 114.219 4.930 RESID 52 (D): HA 4.962 4.962 4.512 0.450 RESID 52 (D): C 174.069 174.069 174.120 -0.051 RESID 52 (D): CA 53.544 53.544 53.209 0.335 RESID 52 (D): CB 43.556 43.556 41.990 1.565 RESID 52 (D): H 8.031 8.031 7.451 0.580 RESID 53 (F): N 118.169 118.169 117.536 0.633 RESID 53 (F): HA 5.150 5.150 4.772 0.378 RESID 53 (F): C 175.583 175.583 175.723 -0.140 RESID 53 (F): CA 57.372 57.372 58.478 -1.106 RESID 53 (F): CB 41.891 41.891 40.636 1.255 RESID 53 (F): H 8.534 8.534 8.767 -0.233 RESID 54 (V): N 118.983 118.983 114.595 4.388 RESID 54 (V): HA 5.325 5.325 4.913 0.412 RESID 54 (V): CA 60.134 60.134 59.283 0.850 RESID 54 (V): CB 36.749 36.749 36.005 0.744 RESID 54 (V): H 9.324 9.324 8.110 1.214 RESID 55 (A): HA 4.707 4.707 4.805 -0.098 RESID 55 (A): C 174.786 174.786 175.523 -0.737 RESID 55 (A): CA 50.887 50.887 50.486 0.401 RESID 55 (A): CB 21.688 21.688 22.372 -0.684 RESID 56 (I): N 120.457 120.457 120.723 -0.266 RESID 56 (I): HA 4.552 4.552 4.359 0.193 RESID 56 (I): C 175.419 175.419 174.390 1.029 RESID 56 (I): CA 60.922 60.922 59.609 1.313 RESID 56 (I): CB 38.491 38.491 38.690 -0.199 RESID 56 (I): H 8.239 8.239 8.351 -0.112 RESID 57 (L): N 127.392 127.392 123.341 4.051 RESID 57 (L): HA 4.506 4.506 4.647 -0.141 RESID 57 (L): C 175.108 175.108 175.185 -0.077 RESID 57 (L): CA 52.742 52.742 52.625 0.117 RESID 57 (L): CB 45.170 45.170 45.798 -0.629 RESID 57 (L): H 8.828 8.828 7.800 1.028 RESID 58 (D): N 124.255 124.255 123.179 1.076 RESID 58 (D): HA 4.628 4.628 4.792 -0.164 RESID 58 (D): C 175.066 175.066 175.800 -0.734 RESID 58 (D): CA 52.941 52.941 54.643 -1.702 RESID 58 (D): CB 39.707 39.707 40.440 -0.733 RESID 58 (D): H 8.571 8.571 8.399 0.172 RESID 59 (L): N 124.092 124.092 126.016 -1.924 RESID 59 (L): HA 4.535 4.535 4.816 -0.281 RESID 59 (L): CA 50.873 50.873 51.270 -0.397 RESID 59 (L): CB 43.034 43.034 43.224 -0.190 RESID 59 (L): H 7.681 7.681 8.028 -0.347 RESID 60 (P): HA 4.601 4.601 4.496 0.105 RESID 60 (P): C 175.599 175.599 176.097 -0.498 RESID 60 (P): CA 61.482 61.482 62.154 -0.672 RESID 60 (P): CB 32.668 32.668 32.579 0.089 RESID 61 (E): N 119.164 119.164 122.509 -3.345 RESID 61 (E): HA 3.859 3.859 3.941 -0.082 RESID 61 (E): C 176.121 176.121 175.664 0.457 RESID 61 (E): CA 57.458 57.458 57.851 -0.393 RESID 61 (E): CB 30.249 30.249 29.050 1.199 RESID 61 (E): H 8.500 8.500 8.620 -0.120 RESID 62 (G): N 111.529 111.529 114.815 -3.286 RESID 62 (G): C 171.313 171.313 171.675 -0.362 RESID 62 (G): CA 43.469 43.469 45.240 -1.771 RESID 62 (G): H 8.845 8.845 8.171 0.674 RESID 63 (E): N 119.100 119.100 121.687 -2.587 RESID 63 (E): HA 4.782 4.782 4.582 0.200 RESID 63 (E): C 175.530 175.530 174.494 1.036 RESID 63 (E): CA 54.978 54.978 54.720 0.258 RESID 63 (E): CB 31.383 31.383 32.106 -0.723 RESID 63 (E): H 8.015 8.015 8.198 -0.183 RESID 64 (H): N 121.786 121.786 121.402 0.384 RESID 64 (H): HA 4.817 4.817 4.938 -0.121 RESID 64 (H): C 174.358 174.358 173.104 1.254 RESID 64 (H): CA 54.970 54.970 54.178 0.792 RESID 64 (H): CB 34.109 34.109 33.462 0.647 RESID 64 (H): H 8.830 8.830 9.073 -0.243 RESID 65 (Q): N 121.667 121.667 118.785 2.882 RESID 65 (Q): HA 5.761 5.761 4.897 0.864 RESID 65 (Q): C 175.833 175.833 174.742 1.091 RESID 65 (Q): CA 53.833 53.833 55.075 -1.242 RESID 65 (Q): CB 32.265 32.265 31.390 0.875 RESID 65 (Q): H 8.637 8.637 8.900 -0.263 RESID 66 (Y): N 116.908 116.908 120.469 -3.561 RESID 66 (Y): HA 5.175 5.175 5.347 -0.172 RESID 66 (Y): C 171.751 171.751 173.781 -2.030 RESID 66 (Y): CA 56.983 56.983 54.766 2.217 RESID 66 (Y): CB 40.730 40.730 41.771 -1.041 RESID 66 (Y): H 8.894 8.894 7.740 1.154 RESID 67 (K): N 118.307 118.307 118.286 0.021 RESID 67 (K): HA 4.633 4.633 4.932 -0.299 RESID 67 (K): C 173.317 173.317 175.069 -1.752 RESID 67 (K): CA 56.876 56.876 54.657 2.219 RESID 67 (K): CB 37.200 37.200 37.026 0.174 RESID 67 (K): H 8.927 8.927 8.632 0.295 RESID 68 (F): N 118.691 118.691 122.378 -3.687 RESID 68 (F): HA 5.531 5.531 5.202 0.329 RESID 68 (F): C 173.861 173.861 175.444 -1.583 RESID 68 (F): CA 56.948 56.948 56.575 0.373 RESID 68 (F): CB 41.272 41.272 40.961 0.311 RESID 68 (F): H 8.436 8.436 8.302 0.134 RESID 69 (F): N 125.718 125.718 124.130 1.588 RESID 69 (F): HA 4.723 4.723 4.862 -0.139 RESID 69 (F): C 174.574 174.574 173.219 1.355 RESID 69 (F): CA 55.836 55.836 56.455 -0.619 RESID 69 (F): CB 40.156 40.156 40.389 -0.233 RESID 69 (F): H 9.000 9.000 8.717 0.283 RESID 70 (V): N 126.808 126.808 125.547 1.261 RESID 70 (V): HA 4.323 4.323 4.690 -0.367 RESID 70 (V): C 175.641 175.641 175.688 -0.047 RESID 70 (V): CA 60.508 60.508 59.093 1.415 RESID 70 (V): CB 33.470 33.470 34.474 -1.004 RESID 70 (V): H 8.688 8.688 8.169 0.519 RESID 71 (D): N 128.747 128.747 126.160 2.587 RESID 71 (D): HA 4.235 4.235 4.117 0.118 RESID 71 (D): C 176.119 176.119 176.239 -0.120 RESID 71 (D): CA 55.649 55.649 55.174 0.475 RESID 71 (D): CB 39.629 39.629 38.877 0.752 RESID 71 (D): H 8.890 8.890 9.096 -0.206 RESID 72 (G): N 100.856 100.856 103.291 -2.435 RESID 72 (G): C 173.149 173.149 173.243 -0.094 RESID 72 (G): CA 45.255 45.255 45.109 0.145 RESID 72 (G): H 7.437 7.437 8.403 -0.966 RESID 73 (Q): N 117.716 117.716 114.774 2.942 RESID 73 (Q): HA 4.480 4.480 4.447 0.033 RESID 73 (Q): C 173.981 173.981 173.267 0.714 RESID 73 (Q): CA 53.285 53.285 52.940 0.345 RESID 73 (Q): CB 31.910 31.910 30.839 1.071 RESID 73 (Q): H 6.923 6.923 6.791 0.132 RESID 74 (W): N 123.738 123.738 122.131 1.607 RESID 74 (W): HA 5.813 5.813 5.230 0.583 RESID 74 (W): C 177.239 177.239 177.248 -0.009 RESID 74 (W): CA 56.788 56.788 57.331 -0.543 RESID 74 (W): CB 29.918 29.918 29.699 0.219 RESID 74 (W): H 8.836 8.836 8.797 0.039 RESID 75 (V): N 121.900 121.900 120.161 1.739 RESID 75 (V): HA 4.986 4.986 4.863 0.123 RESID 75 (V): C 172.903 172.903 174.102 -1.199 RESID 75 (V): CA 60.625 60.625 59.409 1.216 RESID 75 (V): CB 36.654 36.654 35.474 1.180 RESID 75 (V): H 10.049 10.049 8.676 1.373 RESID 76 (H): N 119.400 119.400 115.084 4.316 RESID 76 (H): HA 5.578 5.578 5.204 0.374 RESID 76 (H): C 173.084 173.084 173.438 -0.354 RESID 76 (H): CA 54.260 54.260 54.522 -0.262 RESID 76 (H): CB 32.807 32.807 32.569 0.238 RESID 76 (H): H 7.758 7.758 8.106 -0.348 RESID 77 (D): N 121.057 121.057 121.828 -0.771 RESID 77 (D): HA 5.104 5.104 5.287 -0.183 RESID 77 (D): CA 50.464 50.464 50.743 -0.279 RESID 77 (D): CB 42.269 42.269 43.170 -0.901 RESID 77 (D): H 10.717 10.717 9.015 1.702 RESID 78 (P): HA 4.535 4.535 4.637 -0.102 RESID 78 (P): C 177.387 177.387 177.657 -0.270 RESID 78 (P): CA 63.597 63.597 64.273 -0.676 RESID 78 (P): CB 32.326 32.326 32.635 -0.309 RESID 79 (S): N 116.058 116.058 113.976 2.082 RESID 79 (S): HA 4.477 4.477 4.433 0.044 RESID 79 (S): C 173.819 173.819 174.767 -0.948 RESID 79 (S): CA 59.369 59.369 59.285 0.084 RESID 79 (S): CB 63.875 63.875 63.646 0.229 RESID 79 (S): H 8.853 8.853 8.142 0.711 RESID 80 (E): N 122.620 122.620 120.626 1.994 RESID 80 (E): HA 4.959 4.959 4.675 0.284 RESID 80 (E): CA 53.401 53.401 54.146 -0.745 RESID 80 (E): CB 30.620 30.620 30.248 0.372 RESID 80 (E): H 7.332 7.332 7.440 -0.108 RESID 81 (P): HA 4.439 4.439 4.477 -0.038 RESID 81 (P): C 177.020 177.020 175.469 1.551 RESID 81 (P): CA 63.696 63.696 63.148 0.548 RESID 81 (P): CB 28.219 28.219 30.099 -1.881 RESID 82 (V): N 114.720 114.720 116.628 -1.908 RESID 82 (V): HA 5.467 5.467 5.013 0.454 RESID 82 (V): C 175.787 175.787 174.880 0.907 RESID 82 (V): CA 58.599 58.599 59.227 -0.629 RESID 82 (V): CB 36.758 36.758 33.798 2.960 RESID 82 (V): H 8.221 8.221 7.942 0.279 RESID 83 (V): N 117.999 117.999 122.685 -4.686 RESID 83 (V): HA 4.410 4.410 4.500 -0.090 RESID 83 (V): C 173.384 173.384 174.451 -1.067 RESID 83 (V): CA 59.533 59.533 60.278 -0.745 RESID 83 (V): CB 35.305 35.305 35.606 -0.301 RESID 83 (V): H 8.898 8.898 8.915 -0.017 RESID 84 (T): N 120.469 120.469 123.201 -2.732 RESID 84 (T): HA 4.751 4.751 4.529 0.222 RESID 84 (T): C 174.975 174.975 174.068 0.907 RESID 84 (T): CA 61.446 61.446 62.585 -1.139 RESID 84 (T): CB 68.959 68.959 68.531 0.428 RESID 84 (T): H 8.309 8.309 8.353 -0.044 RESID 85 (S): N 123.544 123.544 122.289 1.255 RESID 85 (S): HA 4.533 4.533 4.344 0.189 RESID 85 (S): CA 57.027 57.027 57.645 -0.618 RESID 85 (S): CB 65.264 65.264 65.097 0.167 RESID 85 (S): H 9.137 9.137 8.486 0.651 RESID 86 (Q): HA 4.092 4.092 4.135 -0.043 RESID 86 (Q): C 176.451 176.451 176.114 0.337 RESID 86 (Q): CA 58.070 58.070 57.957 0.113 RESID 86 (Q): CB 28.135 28.135 28.331 -0.196 RESID 87 (L): N 117.032 117.032 118.897 -1.865 RESID 87 (L): HA 4.259 4.259 4.440 -0.181 RESID 87 (L): C 177.470 177.470 177.679 -0.209 RESID 87 (L): CA 54.650 54.650 54.250 0.400 RESID 87 (L): CB 41.676 41.676 40.775 0.901 RESID 87 (L): H 7.692 7.692 7.813 -0.121 RESID 88 (G): N 107.770 107.770 108.388 -0.618 RESID 88 (G): C 174.029 174.029 174.204 -0.175 RESID 88 (G): CA 45.262 45.262 45.583 -0.321 RESID 88 (G): H 7.932 7.932 8.125 -0.193 RESID 89 (T): N 112.596 112.596 113.480 -0.884 RESID 89 (T): HA 4.259 4.259 4.636 -0.377 RESID 89 (T): C 172.837 172.837 174.123 -1.286 RESID 89 (T): CA 60.743 60.743 59.864 0.879 RESID 89 (T): CB 69.845 69.845 70.418 -0.573 RESID 89 (T): H 7.148 7.148 7.321 -0.173 RESID 90 (I): N 123.927 123.927 126.895 -2.968 RESID 90 (I): HA 4.410 4.410 4.267 0.143 RESID 90 (I): C 175.007 175.007 175.055 -0.048 RESID 90 (I): CA 60.551 60.551 60.554 -0.003 RESID 90 (I): CB 38.935 38.935 37.056 1.879 RESID 90 (I): H 8.514 8.514 8.766 -0.252 RESID 91 (N): N 123.450 123.450 122.461 0.989 RESID 91 (N): HA 5.287 5.287 4.912 0.375 RESID 91 (N): C 175.916 175.916 173.578 2.338 RESID 91 (N): CA 50.976 50.976 51.637 -0.661 RESID 91 (N): CB 42.176 42.176 41.381 0.795 RESID 91 (N): H 8.497 8.497 8.705 -0.208 RESID 92 (N): N 115.675 115.675 118.165 -2.490 RESID 92 (N): HA 5.611 5.611 4.806 0.805 RESID 92 (N): C 173.765 173.765 174.481 -0.716 RESID 92 (N): CA 54.812 54.812 53.639 1.173 RESID 92 (N): CB 41.743 41.743 39.047 2.696 RESID 92 (N): H 8.721 8.721 8.330 0.391 RESID 93 (L): N 120.001 120.001 121.052 -1.051 RESID 93 (L): HA 5.337 5.337 4.628 0.709 RESID 93 (L): C 175.864 175.864 174.971 0.893 RESID 93 (L): CA 53.522 53.522 53.902 -0.380 RESID 93 (L): CB 47.123 47.123 45.219 1.904 RESID 93 (L): H 7.661 7.661 8.104 -0.443 RESID 94 (I): N 124.682 124.682 124.785 -0.103 RESID 94 (I): HA 4.847 4.847 4.623 0.224 RESID 94 (I): C 172.078 172.078 173.165 -1.087 RESID 94 (I): CA 59.351 59.351 59.688 -0.337 RESID 94 (I): CB 42.091 42.091 42.556 -0.465 RESID 94 (I): H 9.282 9.282 9.274 0.008 RESID 95 (H): N 126.782 126.782 125.879 0.903 RESID 95 (H): HA 5.110 5.110 5.105 0.005 RESID 95 (H): C 174.655 174.655 174.349 0.306 RESID 95 (H): CA 54.334 54.334 54.392 -0.058 RESID 95 (H): CB 31.399 31.399 30.319 1.080 RESID 95 (H): H 8.690 8.690 8.709 -0.019 RESID 96 (V): N 128.616 128.616 123.954 4.662 RESID 96 (V): HA 4.115 4.115 4.222 -0.107 RESID 96 (V): C 175.515 175.515 175.441 0.074 RESID 96 (V): CA 62.502 62.502 62.281 0.221 RESID 96 (V): CB 32.332 32.332 32.760 -0.428 RESID 96 (V): H 9.082 9.082 8.393 0.689 RESID 97 (K): N 128.692 128.692 125.830 2.862 RESID 97 (K): HA 4.550 4.550 4.602 -0.052 RESID 97 (K): C 176.019 176.019 175.773 0.246 RESID 97 (K): CA 55.091 55.091 54.136 0.955 RESID 97 (K): CB 34.588 34.588 34.815 -0.227 RESID 97 (K): H 8.708 8.708 8.460 0.248 RESID 98 (K): N 122.635 122.635 119.148 3.487 RESID 98 (K): HA 4.122 4.122 4.610 -0.488 RESID 98 (K): C 176.947 176.947 176.031 0.916 RESID 98 (K): CA 57.232 57.232 55.266 1.966 RESID 98 (K): CB 32.849 32.849 34.245 -1.396 RESID 98 (K): H 8.717 8.717 8.355 0.362 RESID 99 (S): N 116.737 116.737 115.052 1.685 RESID 99 (S): HA 4.357 4.357 4.466 -0.109 RESID 99 (S): C 174.335 174.335 173.627 0.708 RESID 99 (S): CA 58.240 58.240 58.286 -0.046 RESID 99 (S): CB 63.664 63.664 63.451 0.213 RESID 99 (S): H 8.393 8.393 8.665 -0.272 RESID 100 (D): N 122.287 122.287 119.797 2.490 RESID 100 (D): HA 4.526 4.526 4.632 -0.106 RESID 100 (D): C 175.823 175.823 177.620 -1.797 RESID 100 (D): CA 54.813 54.813 55.063 -0.250 RESID 100 (D): CB 40.938 40.938 41.076 -0.138 RESID 100 (D): H 8.288 8.288 8.289 -0.001 RESID 101 (F): N 118.668 118.668 117.757 0.911 RESID 101 (F): HA 4.575 4.575 4.452 0.123 RESID 101 (F): C 175.279 175.279 176.581 -1.302 RESID 101 (F): CA 57.462 57.462 59.195 -1.733 RESID 101 (F): CB 39.557 39.557 38.716 0.841 RESID 101 (F): H 7.923 7.923 8.003 -0.080 RESID 102 (E): N 122.081 122.081 118.612 3.469 RESID 102 (E): HA 4.180 4.180 3.585 0.595 RESID 102 (E): C 175.388 175.388 176.616 -1.228 RESID 102 (E): CA 56.308 56.308 57.520 -1.212 RESID 102 (E): CB 30.585 30.585 28.943 1.642 RESID 102 (E): H 8.138 8.138 7.536 0.602 RESID 103 (V): N 120.545 120.545 119.017 1.528 RESID 103 (V): HA 4.024 4.024 4.162 -0.138 RESID 103 (V): C 175.359 175.359 175.131 0.228 RESID 103 (V): CA 61.673 61.673 60.818 0.855 RESID 103 (V): CB 33.098 33.098 33.255 -0.158 RESID 103 (V): H 7.934 7.934 7.232 0.702 RESID 104 (F): N 124.359 124.359 124.571 -0.212 RESID 104 (F): HA 4.695 4.695 4.683 0.012 RESID 104 (F): C 174.530 174.530 175.363 -0.833 RESID 104 (F): CA 57.140 57.140 58.167 -1.028 RESID 104 (F): CB 39.964 39.964 39.018 0.946 RESID 104 (F): H 8.340 8.340 8.331 0.009 N HA C CA CB H RESID 3 (M): 0.652 -0.430 1.805 -0.435 -1.561 0.218 RESID 4 (G): -1.498 ----- 0.839 0.504 ----- -0.015 RESID 5 (I): -2.859 0.062 0.404 -0.828 1.245 -0.356 RESID 6 (R): -1.721 -0.223 -0.039 0.413 0.976 0.063 RESID 7 (N): 5.804 -0.610 1.596 2.009 0.851 -0.345 RESID 8 (S): 5.981 ----- 0.275 1.022 -2.106 -0.195 RESID 9 (D): 2.185 0.161 -0.152 -0.125 0.274 -0.298 RESID 10 (S): -0.971 0.278 0.570 -0.659 1.200 -0.495 RESID 11 (V): 5.013 -0.392 1.560 0.962 -0.907 0.318 RESID 12 (K): 1.540 ----- ----- ----- ----- -0.143 RESID 13 (P): ----- 0.094 0.288 -0.541 0.295 ----- RESID 14 (T): 2.444 -0.033 0.109 -0.855 1.306 0.280 RESID 15 (Q): -1.301 -0.203 0.879 0.898 -1.946 0.049 RESID 16 (Q): 1.633 -0.297 0.935 0.187 -0.283 -0.086 RESID 17 (A): 0.133 -0.235 0.790 -0.497 -1.256 -0.117 RESID 18 (R): 1.246 -0.043 ----- -0.670 -0.306 -0.030 RESID 19 (P): ----- 0.022 -0.274 0.496 -0.086 ----- RESID 20 (T): 8.530 -0.128 -1.842 2.700 0.999 0.871 RESID 21 (V): 1.025 0.339 0.975 0.421 0.988 0.144 RESID 22 (I): 4.039 -0.245 -0.683 -1.010 -2.685 0.847 RESID 23 (R): -1.770 0.296 -0.082 -1.430 0.374 -0.257 RESID 24 (W): -5.505 -0.144 3.705 -0.704 -0.310 -0.084 RESID 25 (S): 2.688 0.217 ----- 1.418 -0.321 0.883 RESID 26 (E): ----- -0.259 -0.423 -1.292 -1.090 ----- RESID 27 (G): 1.587 ----- -1.418 -0.540 ----- -0.246 RESID 28 (G): -1.844 ----- -1.694 -0.642 ----- 0.001 RESID 29 (K): 2.698 0.136 0.800 1.058 0.485 1.743 RESID 30 (E): 3.656 -0.187 0.156 0.469 0.350 1.099 RESID 31 (V): 2.101 -0.095 -0.456 0.693 2.127 -0.580 RESID 32 (F): -1.004 0.183 0.477 -1.438 0.425 0.645 RESID 33 (I): -4.911 -0.037 -0.115 0.346 1.548 0.169 RESID 34 (S): -4.560 -0.282 -1.272 0.222 2.022 -0.063 RESID 35 (G): -2.615 ----- 0.458 1.512 ----- 0.079 RESID 36 (S): -0.854 -0.918 0.283 0.655 -1.403 0.974 RESID 37 (F): 1.918 0.189 -0.350 -1.634 -0.279 -1.682 RESID 38 (N): 3.860 0.276 0.968 -0.453 -2.552 -0.325 RESID 39 (N): -1.153 -0.162 -1.693 0.308 -0.169 -0.057 RESID 40 (W): -0.845 -0.167 1.081 -0.443 -1.615 0.546 RESID 41 (S): -0.731 -0.363 0.588 1.593 0.680 -0.791 RESID 42 (T): -2.363 0.213 2.663 -1.784 1.264 -0.687 RESID 43 (K): -3.443 -0.050 -1.211 0.221 -0.178 0.166 RESID 44 (I): 2.132 0.068 ----- 0.296 1.438 0.450 RESID 45 (P): ----- -0.061 -1.776 0.187 -0.099 ----- RESID 46 (L): -2.634 -0.018 ----- 1.681 -0.179 0.625 RESID 47 (I): ----- 0.491 0.018 -1.556 2.964 ----- RESID 48 (K): -1.043 -0.022 0.625 -0.319 0.023 0.338 RESID 49 (S): 3.332 -0.331 ----- 0.310 -2.510 0.529 RESID 50 (H): ----- -0.262 ----- 0.105 -1.875 ----- RESID 51 (N): ----- 0.355 -0.525 0.487 -0.254 ----- RESID 52 (D): 4.930 0.450 -0.051 0.335 1.565 0.580 RESID 53 (F): 0.633 0.378 -0.140 -1.106 1.255 -0.233 RESID 54 (V): 4.388 0.412 ----- 0.850 0.744 1.214 RESID 55 (A): ----- -0.098 -0.737 0.401 -0.684 ----- RESID 56 (I): -0.266 0.193 1.029 1.313 -0.199 -0.112 RESID 57 (L): 4.051 -0.141 -0.077 0.117 -0.629 1.028 RESID 58 (D): 1.076 -0.164 -0.734 -1.702 -0.733 0.172 RESID 59 (L): -1.924 -0.281 ----- -0.397 -0.190 -0.347 RESID 60 (P): ----- 0.105 -0.498 -0.672 0.089 ----- RESID 61 (E): -3.345 -0.082 0.457 -0.393 1.199 -0.120 RESID 62 (G): -3.286 ----- -0.362 -1.771 ----- 0.674 RESID 63 (E): -2.587 0.200 1.036 0.258 -0.723 -0.183 RESID 64 (H): 0.384 -0.121 1.254 0.792 0.647 -0.243 RESID 65 (Q): 2.882 0.864 1.091 -1.242 0.875 -0.263 RESID 66 (Y): -3.561 -0.172 -2.030 2.217 -1.041 1.154 RESID 67 (K): 0.021 -0.299 -1.752 2.219 0.174 0.295 RESID 68 (F): -3.687 0.329 -1.583 0.373 0.311 0.134 RESID 69 (F): 1.588 -0.139 1.355 -0.619 -0.233 0.283 RESID 70 (V): 1.261 -0.367 -0.047 1.415 -1.004 0.519 RESID 71 (D): 2.587 0.118 -0.120 0.475 0.752 -0.206 RESID 72 (G): -2.435 ----- -0.094 0.145 ----- -0.966 RESID 73 (Q): 2.942 0.033 0.714 0.345 1.071 0.132 RESID 74 (W): 1.607 0.583 -0.009 -0.543 0.219 0.039 RESID 75 (V): 1.739 0.123 -1.199 1.216 1.180 1.373 RESID 76 (H): 4.316 0.374 -0.354 -0.262 0.238 -0.348 RESID 77 (D): -0.771 -0.183 ----- -0.279 -0.901 1.702 RESID 78 (P): ----- -0.102 -0.270 -0.676 -0.309 ----- RESID 79 (S): 2.082 0.044 -0.948 0.084 0.229 0.711 RESID 80 (E): 1.994 0.284 ----- -0.745 0.372 -0.108 RESID 81 (P): ----- -0.038 1.551 0.548 -1.881 ----- RESID 82 (V): -1.908 0.454 0.907 -0.629 2.960 0.279 RESID 83 (V): -4.686 -0.090 -1.067 -0.745 -0.301 -0.017 RESID 84 (T): -2.732 0.222 0.907 -1.139 0.428 -0.044 RESID 85 (S): 1.255 0.189 ----- -0.618 0.167 0.651 RESID 86 (Q): ----- -0.043 0.337 0.113 -0.196 ----- RESID 87 (L): -1.865 -0.181 -0.209 0.400 0.901 -0.121 RESID 88 (G): -0.618 ----- -0.175 -0.321 ----- -0.193 RESID 89 (T): -0.884 -0.377 -1.286 0.879 -0.573 -0.173 RESID 90 (I): -2.968 0.143 -0.048 -0.003 1.879 -0.252 RESID 91 (N): 0.989 0.375 2.338 -0.661 0.795 -0.208 RESID 92 (N): -2.490 0.805 -0.716 1.173 2.696 0.391 RESID 93 (L): -1.051 0.709 0.893 -0.380 1.904 -0.443 RESID 94 (I): -0.103 0.224 -1.087 -0.337 -0.465 0.008 RESID 95 (H): 0.903 0.005 0.306 -0.058 1.080 -0.019 RESID 96 (V): 4.662 -0.107 0.074 0.221 -0.428 0.689 RESID 97 (K): 2.862 -0.052 0.246 0.955 -0.227 0.248 RESID 98 (K): 3.487 -0.488 0.916 1.966 -1.396 0.362 RESID 99 (S): 1.685 -0.109 0.708 -0.046 0.213 -0.272 RESID 100 (D): 2.490 -0.106 -1.797 -0.250 -0.138 -0.001 RESID 101 (F): 0.911 0.123 -1.302 -1.733 0.841 -0.080 RESID 102 (E): 3.469 0.595 -1.228 -1.212 1.642 0.602 RESID 103 (V): 1.528 -0.138 0.228 0.855 -0.158 0.702 RESID 104 (F): -0.212 0.012 -0.833 -1.028 0.946 0.009 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 91 Average Difference: -0.530 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 107 Average Difference: 0.011 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 91 Average Difference: -0.066 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 102 Average Difference: -0.042 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 95 Average Difference: -0.128 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 91 Average Difference: -0.145 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.983 5.626 RESID 2 (A): HA 4.336 4.336 4.695 -0.359 RESID 2 (A): C 177.730 177.730 177.755 -0.025 RESID 2 (A): CA 52.590 52.590 51.441 1.149 RESID 2 (A): CB 19.509 19.509 19.669 -0.160 RESID 2 (A): H 8.252 8.252 7.940 0.312 RESID 3 (M): N 119.597 119.597 117.086 2.511 RESID 3 (M): HA 4.457 4.457 4.475 -0.018 RESID 3 (M): C 176.640 176.640 176.338 0.302 RESID 3 (M): CA 55.433 55.433 56.732 -1.299 RESID 3 (M): CB 32.141 32.141 32.446 -0.305 RESID 3 (M): H 8.526 8.526 8.119 0.407 RESID 4 (G): N 110.104 110.104 108.746 1.358 RESID 4 (G): C 173.846 173.846 174.729 -0.883 RESID 4 (G): CA 45.289 45.289 44.773 0.517 RESID 4 (G): H 8.388 8.388 8.636 -0.248 RESID 5 (I): N 120.177 120.177 121.504 -1.327 RESID 5 (I): HA 4.142 4.142 4.054 0.088 RESID 5 (I): C 176.245 176.245 176.262 -0.017 RESID 5 (I): CA 60.706 60.706 61.772 -1.065 RESID 5 (I): CB 38.686 38.686 38.361 0.325 RESID 5 (I): H 7.995 7.995 8.374 -0.379 RESID 6 (R): N 125.295 125.295 120.718 4.577 RESID 6 (R): HA 4.347 4.347 4.476 -0.129 RESID 6 (R): C 174.908 174.908 175.772 -0.864 RESID 6 (R): CA 55.812 55.812 55.947 -0.135 RESID 6 (R): CB 30.829 30.829 28.908 1.921 RESID 6 (R): H 8.451 8.451 8.034 0.417 RESID 7 (N): N 125.979 125.979 120.506 5.473 RESID 7 (N): HA 4.483 4.483 4.701 -0.218 RESID 7 (N): C 175.993 175.993 175.053 0.940 RESID 7 (N): CA 54.699 54.699 53.870 0.829 RESID 7 (N): CB 40.744 40.744 39.497 1.247 RESID 7 (N): H 8.072 8.072 8.607 -0.535 RESID 8 (S): N 120.939 120.939 114.574 6.365 RESID 8 (S): C 174.402 174.402 174.536 -0.134 RESID 8 (S): CA 58.678 58.678 57.645 1.033 RESID 8 (S): CB 63.735 63.735 64.025 -0.290 RESID 8 (S): H 8.363 8.363 8.030 0.333 RESID 9 (D): N 122.169 122.169 124.726 -2.557 RESID 9 (D): HA 4.612 4.612 4.586 0.026 RESID 9 (D): C 176.302 176.302 177.255 -0.953 RESID 9 (D): CA 54.667 54.667 55.353 -0.687 RESID 9 (D): CB 41.092 41.092 41.121 -0.029 RESID 9 (D): H 8.334 8.334 8.755 -0.421 RESID 10 (S): N 115.330 115.330 117.299 -1.969 RESID 10 (S): HA 4.408 4.408 4.703 -0.295 RESID 10 (S): C 174.338 174.338 174.424 -0.086 RESID 10 (S): CA 58.421 58.421 57.338 1.083 RESID 10 (S): CB 63.749 63.749 62.907 0.842 RESID 10 (S): H 8.130 8.130 7.959 0.171 RESID 11 (V): N 121.719 121.719 120.842 0.877 RESID 11 (V): HA 4.088 4.088 4.514 -0.426 RESID 11 (V): C 175.837 175.837 174.876 0.961 RESID 11 (V): CA 61.972 61.972 61.040 0.932 RESID 11 (V): CB 32.508 32.508 30.099 2.409 RESID 11 (V): H 8.040 8.040 8.101 -0.061 RESID 12 (K): N 126.544 126.544 124.897 1.647 RESID 12 (K): H 8.349 8.349 7.845 0.504 RESID 13 (P): HA 4.459 4.459 4.325 0.134 RESID 13 (P): C 177.038 177.038 176.782 0.256 RESID 13 (P): CA 62.868 62.868 63.747 -0.879 RESID 13 (P): CB 32.182 32.182 31.950 0.232 RESID 14 (T): N 114.515 114.515 115.335 -0.820 RESID 14 (T): HA 4.255 4.255 4.561 -0.306 RESID 14 (T): C 174.477 174.477 173.485 0.992 RESID 14 (T): CA 61.813 61.813 61.896 -0.083 RESID 14 (T): CB 69.675 69.675 70.341 -0.666 RESID 14 (T): H 8.234 8.234 7.747 0.487 RESID 15 (Q): N 122.586 122.586 122.854 -0.268 RESID 15 (Q): HA 4.346 4.346 4.421 -0.075 RESID 15 (Q): C 175.452 175.452 174.451 1.001 RESID 15 (Q): CA 55.562 55.562 56.149 -0.587 RESID 15 (Q): CB 29.535 29.535 30.481 -0.946 RESID 15 (Q): H 8.380 8.380 8.504 -0.124 RESID 16 (Q): N 122.137 122.137 124.792 -2.655 RESID 16 (Q): HA 4.260 4.260 4.791 -0.531 RESID 16 (Q): C 175.050 175.050 173.875 1.175 RESID 16 (Q): CA 55.542 55.542 55.214 0.328 RESID 16 (Q): CB 29.726 29.726 29.964 -0.238 RESID 16 (Q): H 8.457 8.457 8.590 -0.133 RESID 17 (A): N 125.292 125.292 123.868 1.424 RESID 17 (A): HA 4.311 4.311 4.502 -0.191 RESID 17 (A): C 176.628 176.628 175.886 0.742 RESID 17 (A): CA 51.712 51.712 51.997 -0.285 RESID 17 (A): CB 19.967 19.967 20.866 -0.899 RESID 17 (A): H 8.323 8.323 8.398 -0.075 RESID 18 (R): N 122.106 122.106 120.926 1.180 RESID 18 (R): HA 4.621 4.621 4.700 -0.079 RESID 18 (R): CA 53.226 53.226 53.974 -0.748 RESID 18 (R): CB 30.775 30.775 31.023 -0.248 RESID 18 (R): H 8.591 8.591 8.584 0.007 RESID 19 (P): HA 4.584 4.584 4.484 0.100 RESID 19 (P): C 176.098 176.098 176.282 -0.184 RESID 19 (P): CA 62.961 62.961 62.490 0.471 RESID 19 (P): CB 32.145 32.145 32.257 -0.112 RESID 20 (T): N 121.694 121.694 113.413 8.281 RESID 20 (T): HA 4.228 4.228 4.363 -0.135 RESID 20 (T): C 172.413 172.413 174.377 -1.964 RESID 20 (T): CA 62.891 62.891 60.102 2.789 RESID 20 (T): CB 71.036 71.036 70.111 0.925 RESID 20 (T): H 9.046 9.046 8.182 0.864 RESID 21 (V): N 127.141 127.141 125.025 2.116 RESID 21 (V): HA 4.547 4.547 4.173 0.374 RESID 21 (V): C 175.345 175.345 174.627 0.718 RESID 21 (V): CA 61.780 61.780 62.301 -0.521 RESID 21 (V): CB 32.259 32.259 31.439 0.820 RESID 21 (V): H 8.572 8.572 8.300 0.272 RESID 22 (I): N 130.341 130.341 127.363 2.978 RESID 22 (I): HA 4.293 4.293 4.595 -0.302 RESID 22 (I): C 173.794 173.794 174.522 -0.728 RESID 22 (I): CA 59.451 59.451 60.566 -1.115 RESID 22 (I): CB 39.664 39.664 42.548 -2.884 RESID 22 (I): H 8.913 8.913 8.084 0.829 RESID 23 (R): N 125.596 125.596 125.941 -0.345 RESID 23 (R): HA 5.509 5.509 5.055 0.454 RESID 23 (R): C 174.125 174.125 174.508 -0.383 RESID 23 (R): CA 54.005 54.005 55.597 -1.592 RESID 23 (R): CB 34.584 34.584 33.656 0.928 RESID 23 (R): H 8.595 8.595 8.761 -0.166 RESID 24 (W): N 123.124 123.124 128.176 -5.052 RESID 24 (W): HA 4.787 4.787 4.928 -0.141 RESID 24 (W): C 177.208 177.208 173.678 3.530 RESID 24 (W): CA 55.974 55.974 55.860 0.114 RESID 24 (W): CB 32.407 32.407 32.940 -0.533 RESID 24 (W): H 9.098 9.098 9.302 -0.204 RESID 25 (S): N 123.623 123.623 119.990 3.633 RESID 25 (S): HA 4.827 4.827 4.609 0.218 RESID 25 (S): CA 58.442 58.442 56.953 1.489 RESID 25 (S): CB 63.993 63.993 64.804 -0.811 RESID 25 (S): H 8.837 8.837 7.817 1.020 RESID 26 (E): HA 4.141 4.141 4.460 -0.319 RESID 26 (E): C 175.915 175.915 176.269 -0.354 RESID 26 (E): CA 55.264 55.264 56.460 -1.196 RESID 26 (E): CB 29.284 29.284 30.412 -1.128 RESID 27 (G): N 109.186 109.186 108.713 0.473 RESID 27 (G): C 173.380 173.380 174.314 -0.934 RESID 27 (G): CA 44.632 44.632 44.808 -0.176 RESID 27 (G): H 8.434 8.434 8.287 0.147 RESID 28 (G): N 106.478 106.478 107.839 -1.361 RESID 28 (G): C 172.572 172.572 174.378 -1.806 RESID 28 (G): CA 43.697 43.697 44.404 -0.707 RESID 28 (G): H 7.948 7.948 7.787 0.161 RESID 29 (K): N 120.742 120.742 118.809 1.933 RESID 29 (K): HA 4.615 4.615 4.393 0.222 RESID 29 (K): C 177.173 177.173 176.207 0.966 RESID 29 (K): CA 57.951 57.951 56.813 1.138 RESID 29 (K): CB 33.835 33.835 32.999 0.836 RESID 29 (K): H 10.077 10.077 8.179 1.898 RESID 30 (E): N 121.578 121.578 118.207 3.371 RESID 30 (E): HA 4.197 4.197 4.417 -0.220 RESID 30 (E): C 173.541 173.541 173.511 0.030 RESID 30 (E): CA 55.980 55.980 55.460 0.520 RESID 30 (E): CB 32.473 32.473 32.078 0.395 RESID 30 (E): H 8.810 8.810 7.736 1.074 RESID 31 (V): N 124.182 124.182 121.973 2.209 RESID 31 (V): HA 4.540 4.540 4.845 -0.305 RESID 31 (V): C 173.552 173.552 174.245 -0.693 RESID 31 (V): CA 61.235 61.235 60.303 0.932 RESID 31 (V): CB 35.261 35.261 33.461 1.800 RESID 31 (V): H 7.704 7.704 8.324 -0.620 RESID 32 (F): N 123.930 123.930 124.016 -0.086 RESID 32 (F): HA 5.567 5.567 5.344 0.223 RESID 32 (F): C 174.872 174.872 174.267 0.605 RESID 32 (F): CA 54.985 54.985 56.615 -1.630 RESID 32 (F): CB 44.349 44.349 44.042 0.307 RESID 32 (F): H 8.856 8.856 8.197 0.659 RESID 33 (I): N 116.493 116.493 121.162 -4.669 RESID 33 (I): HA 5.480 5.480 5.541 -0.061 RESID 33 (I): C 174.067 174.067 174.064 0.003 RESID 33 (I): CA 59.509 59.509 59.152 0.357 RESID 33 (I): CB 43.294 43.294 41.950 1.344 RESID 33 (I): H 9.316 9.316 9.272 0.044 RESID 34 (S): N 116.962 116.962 121.222 -4.260 RESID 34 (S): HA 4.496 4.496 4.800 -0.304 RESID 34 (S): C 170.691 170.691 171.993 -1.302 RESID 34 (S): CA 57.343 57.343 57.377 -0.034 RESID 34 (S): CB 67.249 67.249 65.484 1.765 RESID 34 (S): H 8.518 8.518 8.570 -0.052 RESID 35 (G): N 106.806 106.806 109.400 -2.594 RESID 35 (G): C 172.451 172.451 172.021 0.430 RESID 35 (G): CA 45.061 45.061 43.380 1.681 RESID 35 (G): H 7.200 7.200 7.063 0.137 RESID 36 (S): N 115.550 115.550 116.679 -1.129 RESID 36 (S): HA 3.388 3.388 4.365 -0.977 RESID 36 (S): C 177.094 177.094 176.880 0.214 RESID 36 (S): CA 60.882 60.882 60.383 0.499 RESID 36 (S): CB 61.978 61.978 63.399 -1.421 RESID 36 (S): H 8.952 8.952 8.074 0.878 RESID 37 (F): N 118.633 118.633 116.909 1.724 RESID 37 (F): HA 4.461 4.461 4.270 0.191 RESID 37 (F): C 175.254 175.254 175.604 -0.350 RESID 37 (F): CA 56.756 56.756 58.556 -1.800 RESID 37 (F): CB 37.763 37.763 38.020 -0.257 RESID 37 (F): H 6.475 6.475 8.207 -1.732 RESID 38 (N): N 119.885 119.885 116.126 3.759 RESID 38 (N): HA 4.940 4.940 4.664 0.276 RESID 38 (N): C 175.954 175.954 174.981 0.973 RESID 38 (N): CA 51.281 51.281 51.706 -0.425 RESID 38 (N): CB 37.201 37.201 39.656 -2.454 RESID 38 (N): H 6.610 6.610 6.921 -0.311 RESID 39 (N): N 117.264 117.264 118.489 -1.225 RESID 39 (N): HA 4.310 4.310 4.473 -0.163 RESID 39 (N): C 173.171 173.171 174.863 -1.692 RESID 39 (N): CA 54.788 54.788 54.433 0.355 RESID 39 (N): CB 36.994 36.994 37.120 -0.126 RESID 39 (N): H 7.822 7.822 7.886 -0.064 RESID 40 (W): N 113.463 113.463 113.605 -0.142 RESID 40 (W): HA 4.001 4.001 4.144 -0.143 RESID 40 (W): C 177.457 177.457 176.986 0.471 RESID 40 (W): CA 57.585 57.585 57.945 -0.360 RESID 40 (W): CB 24.787 24.787 26.561 -1.774 RESID 40 (W): H 8.300 8.300 7.634 0.666 RESID 41 (S): N 113.321 113.321 114.483 -1.162 RESID 41 (S): HA 4.216 4.216 4.563 -0.347 RESID 41 (S): C 174.913 174.913 173.934 0.979 RESID 41 (S): CA 60.460 60.460 59.105 1.355 RESID 41 (S): CB 64.591 64.591 63.934 0.657 RESID 41 (S): H 7.549 7.549 8.382 -0.833 RESID 42 (T): N 112.097 112.097 114.936 -2.839 RESID 42 (T): HA 4.576 4.576 4.381 0.195 RESID 42 (T): C 174.798 174.798 172.190 2.608 RESID 42 (T): CA 59.920 59.920 62.141 -2.221 RESID 42 (T): CB 71.457 71.457 70.020 1.437 RESID 42 (T): H 7.088 7.088 7.816 -0.728 RESID 43 (K): N 122.104 122.104 127.283 -5.179 RESID 43 (K): HA 4.672 4.672 4.794 -0.122 RESID 43 (K): C 174.839 174.839 176.010 -1.171 RESID 43 (K): CA 55.293 55.293 55.374 -0.081 RESID 43 (K): CB 33.338 33.338 33.367 -0.029 RESID 43 (K): H 8.466 8.466 8.409 0.057 RESID 44 (I): N 128.655 128.655 126.736 1.919 RESID 44 (I): HA 4.628 4.628 4.542 0.086 RESID 44 (I): CA 58.572 58.572 58.262 0.310 RESID 44 (I): CB 40.104 40.104 38.623 1.481 RESID 44 (I): H 9.596 9.596 9.142 0.454 RESID 45 (P): HA 4.305 4.305 4.368 -0.063 RESID 45 (P): C 174.315 174.315 176.116 -1.801 RESID 45 (P): CA 62.731 62.731 62.502 0.229 RESID 45 (P): CB 32.246 32.246 32.324 -0.078 RESID 46 (L): N 122.198 122.198 125.071 -2.873 RESID 46 (L): HA 4.513 4.513 4.510 0.003 RESID 46 (L): CA 55.553 55.553 54.002 1.550 RESID 46 (L): CB 42.810 42.810 42.752 0.058 RESID 46 (L): H 8.157 8.157 7.471 0.686 RESID 47 (I): HA 4.350 4.350 3.843 0.507 RESID 47 (I): C 175.903 175.903 176.096 -0.193 RESID 47 (I): CA 59.414 59.414 61.124 -1.710 RESID 47 (I): CB 39.396 39.396 36.526 2.870 RESID 48 (K): N 128.033 128.033 128.991 -0.958 RESID 48 (K): HA 3.906 3.906 4.003 -0.097 RESID 48 (K): C 176.252 176.252 175.828 0.424 RESID 48 (K): CA 56.702 56.702 57.124 -0.422 RESID 48 (K): CB 32.596 32.596 32.816 -0.220 RESID 48 (K): H 8.661 8.661 8.426 0.235 RESID 49 (S): N 122.194 122.194 119.277 2.917 RESID 49 (S): HA 4.367 4.367 4.695 -0.328 RESID 49 (S): CA 56.282 56.282 56.562 -0.280 RESID 49 (S): CB 62.849 62.849 64.712 -1.863 RESID 49 (S): H 8.638 8.638 8.207 0.431 RESID 50 (H): HA 4.042 4.042 4.420 -0.378 RESID 50 (H): CA 57.984 57.984 58.515 -0.531 RESID 50 (H): CB 27.897 27.897 30.155 -2.258 RESID 51 (N): HA 4.715 4.715 4.649 0.066 RESID 51 (N): C 174.091 174.091 174.543 -0.452 RESID 51 (N): CA 53.776 53.776 54.121 -0.345 RESID 51 (N): CB 39.134 39.134 39.135 -0.001 RESID 52 (D): N 119.149 119.149 115.238 3.911 RESID 52 (D): HA 4.962 4.962 4.445 0.517 RESID 52 (D): C 174.069 174.069 174.142 -0.073 RESID 52 (D): CA 53.544 53.544 53.128 0.416 RESID 52 (D): CB 43.556 43.556 42.452 1.104 RESID 52 (D): H 8.031 8.031 7.478 0.553 RESID 53 (F): N 118.169 118.169 117.222 0.947 RESID 53 (F): HA 5.150 5.150 4.690 0.460 RESID 53 (F): C 175.583 175.583 175.831 -0.248 RESID 53 (F): CA 57.372 57.372 58.537 -1.165 RESID 53 (F): CB 41.891 41.891 40.133 1.758 RESID 53 (F): H 8.534 8.534 8.475 0.059 RESID 54 (V): N 118.983 118.983 114.275 4.708 RESID 54 (V): HA 5.325 5.325 4.861 0.464 RESID 54 (V): CA 60.134 60.134 59.869 0.265 RESID 54 (V): CB 36.749 36.749 36.468 0.281 RESID 54 (V): H 9.324 9.324 8.078 1.246 RESID 55 (A): HA 4.707 4.707 4.823 -0.116 RESID 55 (A): C 174.786 174.786 175.351 -0.565 RESID 55 (A): CA 50.887 50.887 50.872 0.015 RESID 55 (A): CB 21.688 21.688 22.556 -0.868 RESID 56 (I): N 120.457 120.457 120.494 -0.037 RESID 56 (I): HA 4.552 4.552 4.398 0.154 RESID 56 (I): C 175.419 175.419 174.450 0.969 RESID 56 (I): CA 60.922 60.922 59.788 1.134 RESID 56 (I): CB 38.491 38.491 38.664 -0.173 RESID 56 (I): H 8.239 8.239 8.645 -0.406 RESID 57 (L): N 127.392 127.392 123.416 3.976 RESID 57 (L): HA 4.506 4.506 4.652 -0.146 RESID 57 (L): C 175.108 175.108 175.016 0.092 RESID 57 (L): CA 52.742 52.742 52.650 0.092 RESID 57 (L): CB 45.170 45.170 45.896 -0.726 RESID 57 (L): H 8.828 8.828 7.914 0.914 RESID 58 (D): N 124.255 124.255 122.813 1.442 RESID 58 (D): HA 4.628 4.628 4.739 -0.111 RESID 58 (D): C 175.066 175.066 175.673 -0.607 RESID 58 (D): CA 52.941 52.941 54.926 -1.985 RESID 58 (D): CB 39.707 39.707 40.764 -1.057 RESID 58 (D): H 8.571 8.571 8.376 0.195 RESID 59 (L): N 124.092 124.092 126.034 -1.942 RESID 59 (L): HA 4.535 4.535 4.818 -0.283 RESID 59 (L): CA 50.873 50.873 51.123 -0.250 RESID 59 (L): CB 43.034 43.034 43.249 -0.215 RESID 59 (L): H 7.681 7.681 8.134 -0.453 RESID 60 (P): HA 4.601 4.601 4.501 0.100 RESID 60 (P): C 175.599 175.599 176.018 -0.419 RESID 60 (P): CA 61.482 61.482 62.158 -0.676 RESID 60 (P): CB 32.668 32.668 32.650 0.018 RESID 61 (E): N 119.164 119.164 121.685 -2.521 RESID 61 (E): HA 3.859 3.859 3.990 -0.131 RESID 61 (E): C 176.121 176.121 175.698 0.423 RESID 61 (E): CA 57.458 57.458 57.630 -0.172 RESID 61 (E): CB 30.249 30.249 29.013 1.236 RESID 61 (E): H 8.500 8.500 8.583 -0.083 RESID 62 (G): N 111.529 111.529 114.612 -3.083 RESID 62 (G): C 171.313 171.313 171.693 -0.380 RESID 62 (G): CA 43.469 43.469 45.393 -1.924 RESID 62 (G): H 8.845 8.845 8.272 0.573 RESID 63 (E): N 119.100 119.100 122.819 -3.719 RESID 63 (E): HA 4.782 4.782 4.795 -0.013 RESID 63 (E): C 175.530 175.530 174.677 0.853 RESID 63 (E): CA 54.978 54.978 55.227 -0.249 RESID 63 (E): CB 31.383 31.383 32.562 -1.179 RESID 63 (E): H 8.015 8.015 8.241 -0.226 RESID 64 (H): N 121.786 121.786 121.285 0.501 RESID 64 (H): HA 4.817 4.817 5.039 -0.222 RESID 64 (H): C 174.358 174.358 173.269 1.089 RESID 64 (H): CA 54.970 54.970 54.545 0.425 RESID 64 (H): CB 34.109 34.109 32.697 1.412 RESID 64 (H): H 8.830 8.830 8.941 -0.111 RESID 65 (Q): N 121.667 121.667 118.396 3.271 RESID 65 (Q): HA 5.761 5.761 4.862 0.899 RESID 65 (Q): C 175.833 175.833 174.628 1.205 RESID 65 (Q): CA 53.833 53.833 55.184 -1.351 RESID 65 (Q): CB 32.265 32.265 31.752 0.513 RESID 65 (Q): H 8.637 8.637 8.900 -0.263 RESID 66 (Y): N 116.908 116.908 120.267 -3.359 RESID 66 (Y): HA 5.175 5.175 5.247 -0.072 RESID 66 (Y): C 171.751 171.751 173.798 -2.047 RESID 66 (Y): CA 56.983 56.983 54.696 2.287 RESID 66 (Y): CB 40.730 40.730 41.499 -0.769 RESID 66 (Y): H 8.894 8.894 7.932 0.962 RESID 67 (K): N 118.307 118.307 117.759 0.548 RESID 67 (K): HA 4.633 4.633 4.574 0.059 RESID 67 (K): C 173.317 173.317 174.797 -1.480 RESID 67 (K): CA 56.876 56.876 55.333 1.543 RESID 67 (K): CB 37.200 37.200 36.639 0.561 RESID 67 (K): H 8.927 8.927 8.341 0.586 RESID 68 (F): N 118.691 118.691 122.484 -3.793 RESID 68 (F): HA 5.531 5.531 5.253 0.278 RESID 68 (F): C 173.861 173.861 175.481 -1.620 RESID 68 (F): CA 56.948 56.948 56.511 0.437 RESID 68 (F): CB 41.272 41.272 41.097 0.175 RESID 68 (F): H 8.436 8.436 8.272 0.164 RESID 69 (F): N 125.718 125.718 123.625 2.093 RESID 69 (F): HA 4.723 4.723 5.013 -0.290 RESID 69 (F): C 174.574 174.574 173.332 1.242 RESID 69 (F): CA 55.836 55.836 56.603 -0.767 RESID 69 (F): CB 40.156 40.156 40.599 -0.444 RESID 69 (F): H 9.000 9.000 8.656 0.344 RESID 70 (V): N 126.808 126.808 125.259 1.549 RESID 70 (V): HA 4.323 4.323 4.564 -0.241 RESID 70 (V): C 175.641 175.641 175.193 0.448 RESID 70 (V): CA 60.508 60.508 59.650 0.858 RESID 70 (V): CB 33.470 33.470 34.844 -1.374 RESID 70 (V): H 8.688 8.688 8.089 0.599 RESID 71 (D): N 128.747 128.747 125.937 2.810 RESID 71 (D): HA 4.235 4.235 4.149 0.086 RESID 71 (D): C 176.119 176.119 176.170 -0.051 RESID 71 (D): CA 55.649 55.649 54.931 0.718 RESID 71 (D): CB 39.629 39.629 39.984 -0.355 RESID 71 (D): H 8.890 8.890 9.090 -0.200 RESID 72 (G): N 100.856 100.856 104.506 -3.650 RESID 72 (G): C 173.149 173.149 173.014 0.135 RESID 72 (G): CA 45.255 45.255 45.160 0.095 RESID 72 (G): H 7.437 7.437 8.361 -0.924 RESID 73 (Q): N 117.716 117.716 113.918 3.798 RESID 73 (Q): HA 4.480 4.480 4.375 0.105 RESID 73 (Q): C 173.981 173.981 173.078 0.903 RESID 73 (Q): CA 53.285 53.285 53.066 0.219 RESID 73 (Q): CB 31.910 31.910 30.627 1.283 RESID 73 (Q): H 6.923 6.923 6.501 0.422 RESID 74 (W): N 123.738 123.738 122.044 1.694 RESID 74 (W): HA 5.813 5.813 5.251 0.562 RESID 74 (W): C 177.239 177.239 177.265 -0.026 RESID 74 (W): CA 56.788 56.788 57.181 -0.393 RESID 74 (W): CB 29.918 29.918 29.847 0.071 RESID 74 (W): H 8.836 8.836 8.765 0.071 RESID 75 (V): N 121.900 121.900 119.839 2.061 RESID 75 (V): HA 4.986 4.986 4.858 0.128 RESID 75 (V): C 172.903 172.903 173.990 -1.087 RESID 75 (V): CA 60.625 60.625 59.396 1.229 RESID 75 (V): CB 36.654 36.654 35.493 1.161 RESID 75 (V): H 10.049 10.049 8.827 1.222 RESID 76 (H): N 119.400 119.400 115.552 3.848 RESID 76 (H): HA 5.578 5.578 5.214 0.364 RESID 76 (H): C 173.084 173.084 173.546 -0.462 RESID 76 (H): CA 54.260 54.260 53.932 0.328 RESID 76 (H): CB 32.807 32.807 32.735 0.072 RESID 76 (H): H 7.758 7.758 8.090 -0.332 RESID 77 (D): N 121.057 121.057 122.775 -1.718 RESID 77 (D): HA 5.104 5.104 5.201 -0.097 RESID 77 (D): CA 50.464 50.464 51.975 -1.511 RESID 77 (D): CB 42.269 42.269 42.889 -0.620 RESID 77 (D): H 10.717 10.717 8.829 1.888 RESID 78 (P): HA 4.535 4.535 4.571 -0.036 RESID 78 (P): C 177.387 177.387 177.448 -0.061 RESID 78 (P): CA 63.597 63.597 64.512 -0.915 RESID 78 (P): CB 32.326 32.326 32.415 -0.089 RESID 79 (S): N 116.058 116.058 113.476 2.582 RESID 79 (S): HA 4.477 4.477 4.460 0.017 RESID 79 (S): C 173.819 173.819 175.100 -1.281 RESID 79 (S): CA 59.369 59.369 59.410 -0.041 RESID 79 (S): CB 63.875 63.875 63.366 0.509 RESID 79 (S): H 8.853 8.853 8.190 0.663 RESID 80 (E): N 122.620 122.620 120.842 1.778 RESID 80 (E): HA 4.959 4.959 4.673 0.286 RESID 80 (E): CA 53.401 53.401 54.298 -0.897 RESID 80 (E): CB 30.620 30.620 30.228 0.392 RESID 80 (E): H 7.332 7.332 7.491 -0.159 RESID 81 (P): HA 4.439 4.439 4.473 -0.034 RESID 81 (P): C 177.020 177.020 175.962 1.058 RESID 81 (P): CA 63.696 63.696 63.053 0.643 RESID 81 (P): CB 28.219 28.219 30.073 -1.854 RESID 82 (V): N 114.720 114.720 118.171 -3.451 RESID 82 (V): HA 5.467 5.467 4.844 0.623 RESID 82 (V): C 175.787 175.787 175.078 0.709 RESID 82 (V): CA 58.599 58.599 60.290 -1.691 RESID 82 (V): CB 36.758 36.758 33.908 2.850 RESID 82 (V): H 8.221 8.221 7.753 0.468 RESID 83 (V): N 117.999 117.999 122.374 -4.375 RESID 83 (V): HA 4.410 4.410 4.462 -0.052 RESID 83 (V): C 173.384 173.384 174.124 -0.740 RESID 83 (V): CA 59.533 59.533 60.717 -1.184 RESID 83 (V): CB 35.305 35.305 36.746 -1.441 RESID 83 (V): H 8.898 8.898 8.798 0.100 RESID 84 (T): N 120.469 120.469 123.649 -3.180 RESID 84 (T): HA 4.751 4.751 4.550 0.201 RESID 84 (T): C 174.975 174.975 174.358 0.617 RESID 84 (T): CA 61.446 61.446 62.747 -1.301 RESID 84 (T): CB 68.959 68.959 68.506 0.453 RESID 84 (T): H 8.309 8.309 8.351 -0.042 RESID 85 (S): N 123.544 123.544 120.772 2.772 RESID 85 (S): HA 4.533 4.533 4.388 0.145 RESID 85 (S): CA 57.027 57.027 58.716 -1.689 RESID 85 (S): CB 65.264 65.264 64.231 1.033 RESID 85 (S): H 9.137 9.137 8.785 0.352 RESID 86 (Q): HA 4.092 4.092 4.106 -0.014 RESID 86 (Q): C 176.451 176.451 175.597 0.854 RESID 86 (Q): CA 58.070 58.070 58.228 -0.158 RESID 86 (Q): CB 28.135 28.135 28.174 -0.039 RESID 87 (L): N 117.032 117.032 119.415 -2.383 RESID 87 (L): HA 4.259 4.259 4.428 -0.169 RESID 87 (L): C 177.470 177.470 177.440 0.030 RESID 87 (L): CA 54.650 54.650 54.310 0.340 RESID 87 (L): CB 41.676 41.676 40.189 1.487 RESID 87 (L): H 7.692 7.692 7.457 0.235 RESID 88 (G): N 107.770 107.770 108.042 -0.272 RESID 88 (G): C 174.029 174.029 173.862 0.167 RESID 88 (G): CA 45.262 45.262 46.067 -0.805 RESID 88 (G): H 7.932 7.932 7.947 -0.015 RESID 89 (T): N 112.596 112.596 110.597 1.999 RESID 89 (T): HA 4.259 4.259 4.532 -0.273 RESID 89 (T): C 172.837 172.837 174.041 -1.204 RESID 89 (T): CA 60.743 60.743 59.029 1.714 RESID 89 (T): CB 69.845 69.845 71.264 -1.419 RESID 89 (T): H 7.148 7.148 7.387 -0.239 RESID 90 (I): N 123.927 123.927 124.828 -0.901 RESID 90 (I): HA 4.410 4.410 4.322 0.088 RESID 90 (I): C 175.007 175.007 175.288 -0.281 RESID 90 (I): CA 60.551 60.551 60.378 0.173 RESID 90 (I): CB 38.935 38.935 36.971 1.964 RESID 90 (I): H 8.514 8.514 8.736 -0.222 RESID 91 (N): N 123.450 123.450 123.236 0.214 RESID 91 (N): HA 5.287 5.287 4.996 0.291 RESID 91 (N): C 175.916 175.916 173.774 2.142 RESID 91 (N): CA 50.976 50.976 51.491 -0.515 RESID 91 (N): CB 42.176 42.176 41.320 0.856 RESID 91 (N): H 8.497 8.497 8.853 -0.356 RESID 92 (N): N 115.675 115.675 117.673 -1.998 RESID 92 (N): HA 5.611 5.611 4.607 1.004 RESID 92 (N): C 173.765 173.765 174.053 -0.288 RESID 92 (N): CA 54.812 54.812 53.789 1.023 RESID 92 (N): CB 41.743 41.743 39.062 2.680 RESID 92 (N): H 8.721 8.721 8.286 0.435 RESID 93 (L): N 120.001 120.001 119.859 0.142 RESID 93 (L): HA 5.337 5.337 4.654 0.683 RESID 93 (L): C 175.864 175.864 174.830 1.034 RESID 93 (L): CA 53.522 53.522 54.190 -0.668 RESID 93 (L): CB 47.123 47.123 45.963 1.160 RESID 93 (L): H 7.661 7.661 8.269 -0.608 RESID 94 (I): N 124.682 124.682 122.425 2.257 RESID 94 (I): HA 4.847 4.847 4.558 0.289 RESID 94 (I): C 172.078 172.078 173.023 -0.945 RESID 94 (I): CA 59.351 59.351 60.464 -1.113 RESID 94 (I): CB 42.091 42.091 42.467 -0.376 RESID 94 (I): H 9.282 9.282 8.993 0.289 RESID 95 (H): N 126.782 126.782 125.751 1.031 RESID 95 (H): HA 5.110 5.110 5.161 -0.051 RESID 95 (H): C 174.655 174.655 174.508 0.147 RESID 95 (H): CA 54.334 54.334 54.741 -0.407 RESID 95 (H): CB 31.399 31.399 31.091 0.308 RESID 95 (H): H 8.690 8.690 8.636 0.054 RESID 96 (V): N 128.616 128.616 125.478 3.138 RESID 96 (V): HA 4.115 4.115 4.358 -0.243 RESID 96 (V): C 175.515 175.515 175.524 -0.009 RESID 96 (V): CA 62.502 62.502 61.804 0.698 RESID 96 (V): CB 32.332 32.332 33.104 -0.772 RESID 96 (V): H 9.082 9.082 8.580 0.502 RESID 97 (K): N 128.692 128.692 126.194 2.498 RESID 97 (K): HA 4.550 4.550 4.753 -0.203 RESID 97 (K): C 176.019 176.019 174.984 1.035 RESID 97 (K): CA 55.091 55.091 54.789 0.302 RESID 97 (K): CB 34.588 34.588 35.655 -1.067 RESID 97 (K): H 8.708 8.708 8.329 0.379 RESID 98 (K): N 122.635 122.635 119.662 2.973 RESID 98 (K): HA 4.122 4.122 4.595 -0.473 RESID 98 (K): C 176.947 176.947 175.446 1.501 RESID 98 (K): CA 57.232 57.232 55.825 1.407 RESID 98 (K): CB 32.849 32.849 33.860 -1.011 RESID 98 (K): H 8.717 8.717 8.171 0.546 RESID 99 (S): N 116.737 116.737 115.423 1.314 RESID 99 (S): HA 4.357 4.357 4.787 -0.430 RESID 99 (S): C 174.335 174.335 173.813 0.522 RESID 99 (S): CA 58.240 58.240 57.391 0.849 RESID 99 (S): CB 63.664 63.664 63.681 -0.017 RESID 99 (S): H 8.393 8.393 8.558 -0.165 RESID 100 (D): N 122.287 122.287 120.740 1.547 RESID 100 (D): HA 4.526 4.526 4.678 -0.152 RESID 100 (D): C 175.823 175.823 175.870 -0.047 RESID 100 (D): CA 54.813 54.813 54.331 0.482 RESID 100 (D): CB 40.938 40.938 41.330 -0.391 RESID 100 (D): H 8.288 8.288 8.484 -0.196 RESID 101 (F): N 118.668 118.668 118.462 0.206 RESID 101 (F): HA 4.575 4.575 4.607 -0.032 RESID 101 (F): C 175.279 175.279 175.937 -0.658 RESID 101 (F): CA 57.462 57.462 59.388 -1.926 RESID 101 (F): CB 39.557 39.557 40.303 -0.746 RESID 101 (F): H 7.923 7.923 7.772 0.151 RESID 102 (E): N 122.081 122.081 119.605 2.476 RESID 102 (E): HA 4.180 4.180 3.970 0.210 RESID 102 (E): C 175.388 175.388 176.434 -1.046 RESID 102 (E): CA 56.308 56.308 58.075 -1.767 RESID 102 (E): CB 30.585 30.585 29.799 0.785 RESID 102 (E): H 8.138 8.138 8.584 -0.446 RESID 103 (V): N 120.545 120.545 118.416 2.129 RESID 103 (V): HA 4.024 4.024 4.045 -0.021 RESID 103 (V): C 175.359 175.359 175.391 -0.032 RESID 103 (V): CA 61.673 61.673 61.283 0.390 RESID 103 (V): CB 33.098 33.098 32.787 0.311 RESID 103 (V): H 7.934 7.934 7.335 0.599 RESID 104 (F): N 124.359 124.359 124.085 0.274 RESID 104 (F): HA 4.695 4.695 4.493 0.202 RESID 104 (F): C 174.530 174.530 175.577 -1.047 RESID 104 (F): CA 57.140 57.140 58.487 -1.347 RESID 104 (F): CB 39.964 39.964 38.674 1.290 RESID 104 (F): H 8.340 8.340 8.322 0.018 N HA C CA CB H RESID 3 (M): 2.511 -0.018 0.302 -1.299 -0.305 0.407 RESID 4 (G): 1.358 ----- -0.883 0.517 ----- -0.248 RESID 5 (I): -1.327 0.088 -0.017 -1.065 0.325 -0.379 RESID 6 (R): 4.577 -0.129 -0.864 -0.135 1.921 0.417 RESID 7 (N): 5.473 -0.218 0.940 0.829 1.247 -0.535 RESID 8 (S): 6.365 ----- -0.134 1.033 -0.290 0.333 RESID 9 (D): -2.557 0.026 -0.953 -0.687 -0.029 -0.421 RESID 10 (S): -1.969 -0.295 -0.086 1.083 0.842 0.171 RESID 11 (V): 0.877 -0.426 0.961 0.932 2.409 -0.061 RESID 12 (K): 1.647 ----- ----- ----- ----- 0.504 RESID 13 (P): ----- 0.134 0.256 -0.879 0.232 ----- RESID 14 (T): -0.820 -0.306 0.992 -0.083 -0.666 0.487 RESID 15 (Q): -0.268 -0.075 1.001 -0.587 -0.946 -0.124 RESID 16 (Q): -2.655 -0.531 1.175 0.328 -0.238 -0.133 RESID 17 (A): 1.424 -0.191 0.742 -0.285 -0.899 -0.075 RESID 18 (R): 1.180 -0.079 ----- -0.748 -0.248 0.007 RESID 19 (P): ----- 0.100 -0.184 0.471 -0.112 ----- RESID 20 (T): 8.281 -0.135 -1.964 2.789 0.925 0.864 RESID 21 (V): 2.116 0.374 0.718 -0.521 0.820 0.272 RESID 22 (I): 2.978 -0.302 -0.728 -1.115 -2.884 0.829 RESID 23 (R): -0.345 0.454 -0.383 -1.592 0.928 -0.166 RESID 24 (W): -5.052 -0.141 3.530 0.114 -0.533 -0.204 RESID 25 (S): 3.633 0.218 ----- 1.489 -0.811 1.020 RESID 26 (E): ----- -0.319 -0.354 -1.196 -1.128 ----- RESID 27 (G): 0.473 ----- -0.934 -0.176 ----- 0.147 RESID 28 (G): -1.361 ----- -1.806 -0.707 ----- 0.161 RESID 29 (K): 1.933 0.222 0.966 1.138 0.836 1.898 RESID 30 (E): 3.371 -0.220 0.030 0.520 0.395 1.074 RESID 31 (V): 2.209 -0.305 -0.693 0.932 1.800 -0.620 RESID 32 (F): -0.086 0.223 0.605 -1.630 0.307 0.659 RESID 33 (I): -4.669 -0.061 0.003 0.357 1.344 0.044 RESID 34 (S): -4.260 -0.304 -1.302 -0.034 1.765 -0.052 RESID 35 (G): -2.594 ----- 0.430 1.681 ----- 0.137 RESID 36 (S): -1.129 -0.977 0.214 0.499 -1.421 0.878 RESID 37 (F): 1.724 0.191 -0.350 -1.800 -0.257 -1.732 RESID 38 (N): 3.759 0.276 0.973 -0.425 -2.454 -0.311 RESID 39 (N): -1.225 -0.163 -1.692 0.355 -0.126 -0.064 RESID 40 (W): -0.142 -0.143 0.471 -0.360 -1.774 0.666 RESID 41 (S): -1.162 -0.347 0.979 1.355 0.657 -0.833 RESID 42 (T): -2.839 0.195 2.608 -2.221 1.437 -0.728 RESID 43 (K): -5.179 -0.122 -1.171 -0.081 -0.029 0.057 RESID 44 (I): 1.919 0.086 ----- 0.310 1.481 0.454 RESID 45 (P): ----- -0.063 -1.801 0.229 -0.078 ----- RESID 46 (L): -2.873 0.003 ----- 1.550 0.058 0.686 RESID 47 (I): ----- 0.507 -0.193 -1.710 2.870 ----- RESID 48 (K): -0.958 -0.097 0.424 -0.422 -0.220 0.235 RESID 49 (S): 2.917 -0.328 ----- -0.280 -1.863 0.431 RESID 50 (H): ----- -0.378 ----- -0.531 -2.258 ----- RESID 51 (N): ----- 0.066 -0.452 -0.345 -0.001 ----- RESID 52 (D): 3.911 0.517 -0.073 0.416 1.104 0.553 RESID 53 (F): 0.947 0.460 -0.248 -1.165 1.758 0.059 RESID 54 (V): 4.708 0.464 ----- 0.265 0.281 1.246 RESID 55 (A): ----- -0.116 -0.565 0.015 -0.868 ----- RESID 56 (I): -0.037 0.154 0.969 1.134 -0.173 -0.406 RESID 57 (L): 3.976 -0.146 0.092 0.092 -0.726 0.914 RESID 58 (D): 1.442 -0.111 -0.607 -1.985 -1.057 0.195 RESID 59 (L): -1.942 -0.283 ----- -0.250 -0.215 -0.453 RESID 60 (P): ----- 0.100 -0.419 -0.676 0.018 ----- RESID 61 (E): -2.521 -0.131 0.423 -0.172 1.236 -0.083 RESID 62 (G): -3.083 ----- -0.380 -1.924 ----- 0.573 RESID 63 (E): -3.719 -0.013 0.853 -0.249 -1.179 -0.226 RESID 64 (H): 0.501 -0.222 1.089 0.425 1.412 -0.111 RESID 65 (Q): 3.271 0.899 1.205 -1.351 0.513 -0.263 RESID 66 (Y): -3.359 -0.072 -2.047 2.287 -0.769 0.962 RESID 67 (K): 0.548 0.059 -1.480 1.543 0.561 0.586 RESID 68 (F): -3.793 0.278 -1.620 0.437 0.175 0.164 RESID 69 (F): 2.093 -0.290 1.242 -0.767 -0.444 0.344 RESID 70 (V): 1.549 -0.241 0.448 0.858 -1.374 0.599 RESID 71 (D): 2.810 0.086 -0.051 0.718 -0.355 -0.200 RESID 72 (G): -3.650 ----- 0.135 0.095 ----- -0.924 RESID 73 (Q): 3.798 0.105 0.903 0.219 1.283 0.422 RESID 74 (W): 1.694 0.562 -0.026 -0.393 0.071 0.071 RESID 75 (V): 2.061 0.128 -1.087 1.229 1.161 1.222 RESID 76 (H): 3.848 0.364 -0.462 0.328 0.072 -0.332 RESID 77 (D): -1.718 -0.097 ----- -1.511 -0.620 1.888 RESID 78 (P): ----- -0.036 -0.061 -0.915 -0.089 ----- RESID 79 (S): 2.582 0.017 -1.281 -0.041 0.509 0.663 RESID 80 (E): 1.778 0.286 ----- -0.897 0.392 -0.159 RESID 81 (P): ----- -0.034 1.058 0.643 -1.854 ----- RESID 82 (V): -3.451 0.623 0.709 -1.691 2.850 0.468 RESID 83 (V): -4.375 -0.052 -0.740 -1.184 -1.441 0.100 RESID 84 (T): -3.180 0.201 0.617 -1.301 0.453 -0.042 RESID 85 (S): 2.772 0.145 ----- -1.689 1.033 0.352 RESID 86 (Q): ----- -0.014 0.854 -0.158 -0.039 ----- RESID 87 (L): -2.383 -0.169 0.030 0.340 1.487 0.235 RESID 88 (G): -0.272 ----- 0.167 -0.805 ----- -0.015 RESID 89 (T): 1.999 -0.273 -1.204 1.714 -1.419 -0.239 RESID 90 (I): -0.901 0.088 -0.281 0.173 1.964 -0.222 RESID 91 (N): 0.214 0.291 2.142 -0.515 0.856 -0.356 RESID 92 (N): -1.998 1.004 -0.288 1.023 2.680 0.435 RESID 93 (L): 0.142 0.683 1.034 -0.668 1.160 -0.608 RESID 94 (I): 2.257 0.289 -0.945 -1.113 -0.376 0.289 RESID 95 (H): 1.031 -0.051 0.147 -0.407 0.308 0.054 RESID 96 (V): 3.138 -0.243 -0.009 0.698 -0.772 0.502 RESID 97 (K): 2.498 -0.203 1.035 0.302 -1.067 0.379 RESID 98 (K): 2.973 -0.473 1.501 1.407 -1.011 0.546 RESID 99 (S): 1.314 -0.430 0.522 0.849 -0.017 -0.165 RESID 100 (D): 1.547 -0.152 -0.047 0.482 -0.391 -0.196 RESID 101 (F): 0.206 -0.032 -0.658 -1.926 -0.746 0.151 RESID 102 (E): 2.476 0.210 -1.046 -1.767 0.785 -0.446 RESID 103 (V): 2.129 -0.021 -0.032 0.390 0.311 0.599 RESID 104 (F): 0.274 0.202 -1.047 -1.347 1.290 0.018 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 91 Average Difference: -0.538 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 107 Average Difference: 0.012 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 91 Average Difference: -0.020 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 102 Average Difference: 0.098 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 95 Average Difference: -0.122 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 91 Average Difference: -0.172 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.183 6.426 RESID 2 (A): HA 4.336 4.336 4.141 0.195 RESID 2 (A): C 177.730 177.730 177.011 0.719 RESID 2 (A): CA 52.590 52.590 52.432 0.158 RESID 2 (A): CB 19.509 19.509 18.806 0.703 RESID 2 (A): H 8.252 8.252 8.231 0.021 RESID 3 (M): N 119.597 119.597 120.396 -0.799 RESID 3 (M): HA 4.457 4.457 4.699 -0.242 RESID 3 (M): C 176.640 176.640 176.398 0.242 RESID 3 (M): CA 55.433 55.433 54.464 0.969 RESID 3 (M): CB 32.141 32.141 31.842 0.299 RESID 3 (M): H 8.526 8.526 8.193 0.333 RESID 4 (G): N 110.104 110.104 110.922 -0.818 RESID 4 (G): C 173.846 173.846 174.223 -0.377 RESID 4 (G): CA 45.289 45.289 45.111 0.178 RESID 4 (G): H 8.388 8.388 8.736 -0.348 RESID 5 (I): N 120.177 120.177 116.991 3.186 RESID 5 (I): HA 4.142 4.142 4.588 -0.446 RESID 5 (I): C 176.245 176.245 175.062 1.183 RESID 5 (I): CA 60.706 60.706 59.520 1.186 RESID 5 (I): CB 38.686 38.686 40.154 -1.468 RESID 5 (I): H 7.995 7.995 7.536 0.459 RESID 6 (R): N 125.295 125.295 121.709 3.586 RESID 6 (R): HA 4.347 4.347 4.709 -0.362 RESID 6 (R): C 174.908 174.908 176.096 -1.188 RESID 6 (R): CA 55.812 55.812 55.208 0.604 RESID 6 (R): CB 30.829 30.829 30.255 0.574 RESID 6 (R): H 8.451 8.451 8.346 0.105 RESID 7 (N): N 125.979 125.979 121.127 4.852 RESID 7 (N): HA 4.483 4.483 4.912 -0.429 RESID 7 (N): C 175.993 175.993 174.782 1.211 RESID 7 (N): CA 54.699 54.699 52.075 2.624 RESID 7 (N): CB 40.744 40.744 40.953 -0.209 RESID 7 (N): H 8.072 8.072 8.546 -0.474 RESID 8 (S): N 120.939 120.939 115.487 5.452 RESID 8 (S): C 174.402 174.402 174.124 0.278 RESID 8 (S): CA 58.678 58.678 59.522 -0.844 RESID 8 (S): CB 63.735 63.735 63.190 0.545 RESID 8 (S): H 8.363 8.363 8.560 -0.197 RESID 9 (D): N 122.169 122.169 125.297 -3.128 RESID 9 (D): HA 4.612 4.612 4.694 -0.082 RESID 9 (D): C 176.302 176.302 175.686 0.616 RESID 9 (D): CA 54.667 54.667 54.322 0.345 RESID 9 (D): CB 41.092 41.092 41.239 -0.147 RESID 9 (D): H 8.334 8.334 8.725 -0.391 RESID 10 (S): N 115.330 115.330 116.048 -0.718 RESID 10 (S): HA 4.408 4.408 4.257 0.151 RESID 10 (S): C 174.338 174.338 174.018 0.320 RESID 10 (S): CA 58.421 58.421 58.315 0.106 RESID 10 (S): CB 63.749 63.749 63.653 0.097 RESID 10 (S): H 8.130 8.130 8.201 -0.071 RESID 11 (V): N 121.719 121.719 124.140 -2.421 RESID 11 (V): HA 4.088 4.088 4.113 -0.025 RESID 11 (V): C 175.837 175.837 175.144 0.693 RESID 11 (V): CA 61.972 61.972 62.610 -0.638 RESID 11 (V): CB 32.508 32.508 31.663 0.845 RESID 11 (V): H 8.040 8.040 8.301 -0.261 RESID 12 (K): N 126.544 126.544 128.394 -1.850 RESID 12 (K): H 8.349 8.349 8.423 -0.074 RESID 13 (P): HA 4.459 4.459 4.343 0.116 RESID 13 (P): C 177.038 177.038 176.505 0.533 RESID 13 (P): CA 62.868 62.868 63.504 -0.636 RESID 13 (P): CB 32.182 32.182 31.328 0.853 RESID 14 (T): N 114.515 114.515 112.163 2.352 RESID 14 (T): HA 4.255 4.255 4.119 0.136 RESID 14 (T): C 174.477 174.477 174.723 -0.246 RESID 14 (T): CA 61.813 61.813 62.553 -0.740 RESID 14 (T): CB 69.675 69.675 69.067 0.608 RESID 14 (T): H 8.234 8.234 7.665 0.569 RESID 15 (Q): N 122.586 122.586 125.490 -2.904 RESID 15 (Q): HA 4.346 4.346 4.592 -0.246 RESID 15 (Q): C 175.452 175.452 175.581 -0.129 RESID 15 (Q): CA 55.562 55.562 54.666 0.896 RESID 15 (Q): CB 29.535 29.535 30.358 -0.823 RESID 15 (Q): H 8.380 8.380 8.279 0.101 RESID 16 (Q): N 122.137 122.137 120.228 1.909 RESID 16 (Q): HA 4.260 4.260 4.531 -0.271 RESID 16 (Q): C 175.050 175.050 174.483 0.567 RESID 16 (Q): CA 55.542 55.542 55.428 0.114 RESID 16 (Q): CB 29.726 29.726 29.356 0.370 RESID 16 (Q): H 8.457 8.457 8.507 -0.050 RESID 17 (A): N 125.292 125.292 124.250 1.042 RESID 17 (A): HA 4.311 4.311 4.509 -0.198 RESID 17 (A): C 176.628 176.628 176.145 0.483 RESID 17 (A): CA 51.712 51.712 51.834 -0.122 RESID 17 (A): CB 19.967 19.967 21.247 -1.280 RESID 17 (A): H 8.323 8.323 8.363 -0.040 RESID 18 (R): N 122.106 122.106 121.144 0.962 RESID 18 (R): HA 4.621 4.621 4.702 -0.081 RESID 18 (R): CA 53.226 53.226 53.428 -0.202 RESID 18 (R): CB 30.775 30.775 30.656 0.119 RESID 18 (R): H 8.591 8.591 8.662 -0.071 RESID 19 (P): HA 4.584 4.584 4.445 0.139 RESID 19 (P): C 176.098 176.098 176.256 -0.158 RESID 19 (P): CA 62.961 62.961 62.530 0.431 RESID 19 (P): CB 32.145 32.145 32.343 -0.198 RESID 20 (T): N 121.694 121.694 113.543 8.151 RESID 20 (T): HA 4.228 4.228 4.287 -0.059 RESID 20 (T): C 172.413 172.413 174.242 -1.829 RESID 20 (T): CA 62.891 62.891 59.966 2.925 RESID 20 (T): CB 71.036 71.036 69.835 1.201 RESID 20 (T): H 9.046 9.046 8.125 0.921 RESID 21 (V): N 127.141 127.141 125.020 2.121 RESID 21 (V): HA 4.547 4.547 4.218 0.329 RESID 21 (V): C 175.345 175.345 174.324 1.021 RESID 21 (V): CA 61.780 61.780 61.434 0.346 RESID 21 (V): CB 32.259 32.259 31.441 0.818 RESID 21 (V): H 8.572 8.572 8.381 0.191 RESID 22 (I): N 130.341 130.341 126.177 4.164 RESID 22 (I): HA 4.293 4.293 4.520 -0.227 RESID 22 (I): C 173.794 173.794 174.587 -0.793 RESID 22 (I): CA 59.451 59.451 60.477 -1.026 RESID 22 (I): CB 39.664 39.664 42.031 -2.367 RESID 22 (I): H 8.913 8.913 8.083 0.830 RESID 23 (R): N 125.596 125.596 126.002 -0.406 RESID 23 (R): HA 5.509 5.509 5.071 0.438 RESID 23 (R): C 174.125 174.125 174.333 -0.208 RESID 23 (R): CA 54.005 54.005 55.228 -1.223 RESID 23 (R): CB 34.584 34.584 30.961 3.623 RESID 23 (R): H 8.595 8.595 8.707 -0.112 RESID 24 (W): N 123.124 123.124 127.689 -4.565 RESID 24 (W): HA 4.787 4.787 4.831 -0.044 RESID 24 (W): C 177.208 177.208 173.855 3.353 RESID 24 (W): CA 55.974 55.974 56.304 -0.330 RESID 24 (W): CB 32.407 32.407 31.621 0.786 RESID 24 (W): H 9.098 9.098 9.109 -0.011 RESID 25 (S): N 123.623 123.623 121.752 1.871 RESID 25 (S): HA 4.827 4.827 4.656 0.171 RESID 25 (S): CA 58.442 58.442 57.136 1.306 RESID 25 (S): CB 63.993 63.993 64.024 -0.031 RESID 25 (S): H 8.837 8.837 8.119 0.718 RESID 26 (E): HA 4.141 4.141 4.404 -0.263 RESID 26 (E): C 175.915 175.915 176.431 -0.516 RESID 26 (E): CA 55.264 55.264 56.590 -1.325 RESID 26 (E): CB 29.284 29.284 30.467 -1.183 RESID 27 (G): N 109.186 109.186 108.491 0.695 RESID 27 (G): C 173.380 173.380 174.298 -0.918 RESID 27 (G): CA 44.632 44.632 44.757 -0.125 RESID 27 (G): H 8.434 8.434 8.270 0.164 RESID 28 (G): N 106.478 106.478 107.895 -1.417 RESID 28 (G): C 172.572 172.572 173.963 -1.391 RESID 28 (G): CA 43.697 43.697 44.018 -0.321 RESID 28 (G): H 7.948 7.948 7.842 0.106 RESID 29 (K): N 120.742 120.742 119.184 1.558 RESID 29 (K): HA 4.615 4.615 4.414 0.201 RESID 29 (K): C 177.173 177.173 176.018 1.155 RESID 29 (K): CA 57.951 57.951 56.813 1.138 RESID 29 (K): CB 33.835 33.835 33.285 0.550 RESID 29 (K): H 10.077 10.077 8.189 1.888 RESID 30 (E): N 121.578 121.578 118.896 2.682 RESID 30 (E): HA 4.197 4.197 4.392 -0.195 RESID 30 (E): C 173.541 173.541 173.950 -0.409 RESID 30 (E): CA 55.980 55.980 55.373 0.606 RESID 30 (E): CB 32.473 32.473 31.801 0.672 RESID 30 (E): H 8.810 8.810 7.858 0.952 RESID 31 (V): N 124.182 124.182 122.382 1.800 RESID 31 (V): HA 4.540 4.540 4.691 -0.151 RESID 31 (V): C 173.552 173.552 174.226 -0.674 RESID 31 (V): CA 61.235 61.235 60.534 0.701 RESID 31 (V): CB 35.261 35.261 32.949 2.312 RESID 31 (V): H 7.704 7.704 8.293 -0.589 RESID 32 (F): N 123.930 123.930 124.633 -0.703 RESID 32 (F): HA 5.567 5.567 5.357 0.210 RESID 32 (F): C 174.872 174.872 174.411 0.461 RESID 32 (F): CA 54.985 54.985 56.469 -1.484 RESID 32 (F): CB 44.349 44.349 43.865 0.484 RESID 32 (F): H 8.856 8.856 8.239 0.617 RESID 33 (I): N 116.493 116.493 121.415 -4.922 RESID 33 (I): HA 5.480 5.480 5.564 -0.084 RESID 33 (I): C 174.067 174.067 174.233 -0.166 RESID 33 (I): CA 59.509 59.509 59.227 0.282 RESID 33 (I): CB 43.294 43.294 41.759 1.535 RESID 33 (I): H 9.316 9.316 9.285 0.031 RESID 34 (S): N 116.962 116.962 121.637 -4.675 RESID 34 (S): HA 4.496 4.496 4.795 -0.299 RESID 34 (S): C 170.691 170.691 172.039 -1.348 RESID 34 (S): CA 57.343 57.343 57.541 -0.198 RESID 34 (S): CB 67.249 67.249 66.407 0.841 RESID 34 (S): H 8.518 8.518 8.645 -0.127 RESID 35 (G): N 106.806 106.806 108.563 -1.757 RESID 35 (G): C 172.451 172.451 172.031 0.420 RESID 35 (G): CA 45.061 45.061 43.641 1.420 RESID 35 (G): H 7.200 7.200 7.071 0.129 RESID 36 (S): N 115.550 115.550 116.183 -0.633 RESID 36 (S): HA 3.388 3.388 4.322 -0.934 RESID 36 (S): C 177.094 177.094 176.854 0.240 RESID 36 (S): CA 60.882 60.882 59.717 1.165 RESID 36 (S): CB 61.978 61.978 63.507 -1.529 RESID 36 (S): H 8.952 8.952 7.965 0.987 RESID 37 (F): N 118.633 118.633 116.795 1.838 RESID 37 (F): HA 4.461 4.461 4.264 0.197 RESID 37 (F): C 175.254 175.254 175.612 -0.358 RESID 37 (F): CA 56.756 56.756 58.511 -1.754 RESID 37 (F): CB 37.763 37.763 37.838 -0.075 RESID 37 (F): H 6.475 6.475 8.104 -1.629 RESID 38 (N): N 119.885 119.885 116.218 3.667 RESID 38 (N): HA 4.940 4.940 4.671 0.269 RESID 38 (N): C 175.954 175.954 174.959 0.995 RESID 38 (N): CA 51.281 51.281 51.750 -0.469 RESID 38 (N): CB 37.201 37.201 39.685 -2.484 RESID 38 (N): H 6.610 6.610 6.961 -0.351 RESID 39 (N): N 117.264 117.264 118.533 -1.269 RESID 39 (N): HA 4.310 4.310 4.472 -0.162 RESID 39 (N): C 173.171 173.171 174.874 -1.703 RESID 39 (N): CA 54.788 54.788 54.419 0.369 RESID 39 (N): CB 36.994 36.994 37.140 -0.146 RESID 39 (N): H 7.822 7.822 7.824 -0.002 RESID 40 (W): N 113.463 113.463 113.439 0.024 RESID 40 (W): HA 4.001 4.001 4.154 -0.153 RESID 40 (W): C 177.457 177.457 176.525 0.932 RESID 40 (W): CA 57.585 57.585 58.206 -0.621 RESID 40 (W): CB 24.787 24.787 26.342 -1.555 RESID 40 (W): H 8.300 8.300 7.685 0.615 RESID 41 (S): N 113.321 113.321 114.374 -1.053 RESID 41 (S): HA 4.216 4.216 4.588 -0.372 RESID 41 (S): C 174.913 174.913 173.963 0.950 RESID 41 (S): CA 60.460 60.460 58.577 1.883 RESID 41 (S): CB 64.591 64.591 63.726 0.865 RESID 41 (S): H 7.549 7.549 8.352 -0.803 RESID 42 (T): N 112.097 112.097 114.518 -2.421 RESID 42 (T): HA 4.576 4.576 4.381 0.195 RESID 42 (T): C 174.798 174.798 172.494 2.304 RESID 42 (T): CA 59.920 59.920 61.817 -1.897 RESID 42 (T): CB 71.457 71.457 70.388 1.069 RESID 42 (T): H 7.088 7.088 7.730 -0.642 RESID 43 (K): N 122.104 122.104 125.620 -3.516 RESID 43 (K): HA 4.672 4.672 4.871 -0.199 RESID 43 (K): C 174.839 174.839 176.425 -1.586 RESID 43 (K): CA 55.293 55.293 54.417 0.876 RESID 43 (K): CB 33.338 33.338 33.490 -0.152 RESID 43 (K): H 8.466 8.466 8.185 0.281 RESID 44 (I): N 128.655 128.655 126.654 2.001 RESID 44 (I): HA 4.628 4.628 4.559 0.069 RESID 44 (I): CA 58.572 58.572 58.271 0.301 RESID 44 (I): CB 40.104 40.104 38.692 1.412 RESID 44 (I): H 9.596 9.596 9.078 0.518 RESID 45 (P): HA 4.305 4.305 4.418 -0.113 RESID 45 (P): C 174.315 174.315 176.114 -1.799 RESID 45 (P): CA 62.731 62.731 62.553 0.178 RESID 45 (P): CB 32.246 32.246 32.427 -0.181 RESID 46 (L): N 122.198 122.198 124.324 -2.126 RESID 46 (L): HA 4.513 4.513 4.567 -0.054 RESID 46 (L): CA 55.553 55.553 53.786 1.766 RESID 46 (L): CB 42.810 42.810 43.219 -0.409 RESID 46 (L): H 8.157 8.157 7.564 0.593 RESID 47 (I): HA 4.350 4.350 3.891 0.459 RESID 47 (I): C 175.903 175.903 176.106 -0.203 RESID 47 (I): CA 59.414 59.414 61.072 -1.657 RESID 47 (I): CB 39.396 39.396 36.821 2.575 RESID 48 (K): N 128.033 128.033 129.109 -1.076 RESID 48 (K): HA 3.906 3.906 3.904 0.002 RESID 48 (K): C 176.252 176.252 175.596 0.656 RESID 48 (K): CA 56.702 56.702 56.989 -0.287 RESID 48 (K): CB 32.596 32.596 32.528 0.068 RESID 48 (K): H 8.661 8.661 8.351 0.310 RESID 49 (S): N 122.194 122.194 118.626 3.568 RESID 49 (S): HA 4.367 4.367 4.657 -0.290 RESID 49 (S): CA 56.282 56.282 55.977 0.305 RESID 49 (S): CB 62.849 62.849 64.979 -2.130 RESID 49 (S): H 8.638 8.638 8.066 0.572 RESID 50 (H): HA 4.042 4.042 4.300 -0.258 RESID 50 (H): CA 57.984 57.984 57.953 0.032 RESID 50 (H): CB 27.897 27.897 29.915 -2.018 RESID 51 (N): HA 4.715 4.715 4.625 0.090 RESID 51 (N): C 174.091 174.091 174.322 -0.231 RESID 51 (N): CA 53.776 53.776 54.325 -0.549 RESID 51 (N): CB 39.134 39.134 39.280 -0.146 RESID 52 (D): N 119.149 119.149 115.338 3.811 RESID 52 (D): HA 4.962 4.962 4.502 0.460 RESID 52 (D): C 174.069 174.069 174.115 -0.046 RESID 52 (D): CA 53.544 53.544 53.203 0.341 RESID 52 (D): CB 43.556 43.556 41.880 1.676 RESID 52 (D): H 8.031 8.031 7.424 0.607 RESID 53 (F): N 118.169 118.169 117.580 0.589 RESID 53 (F): HA 5.150 5.150 4.730 0.420 RESID 53 (F): C 175.583 175.583 175.784 -0.201 RESID 53 (F): CA 57.372 57.372 58.273 -0.901 RESID 53 (F): CB 41.891 41.891 40.394 1.497 RESID 53 (F): H 8.534 8.534 8.784 -0.250 RESID 54 (V): N 118.983 118.983 114.844 4.139 RESID 54 (V): HA 5.325 5.325 4.791 0.534 RESID 54 (V): CA 60.134 60.134 59.417 0.717 RESID 54 (V): CB 36.749 36.749 35.978 0.771 RESID 54 (V): H 9.324 9.324 8.094 1.230 RESID 55 (A): HA 4.707 4.707 4.743 -0.036 RESID 55 (A): C 174.786 174.786 175.616 -0.830 RESID 55 (A): CA 50.887 50.887 50.418 0.469 RESID 55 (A): CB 21.688 21.688 22.436 -0.748 RESID 56 (I): N 120.457 120.457 120.271 0.186 RESID 56 (I): HA 4.552 4.552 4.369 0.183 RESID 56 (I): C 175.419 175.419 174.481 0.938 RESID 56 (I): CA 60.922 60.922 59.890 1.032 RESID 56 (I): CB 38.491 38.491 38.178 0.313 RESID 56 (I): H 8.239 8.239 8.639 -0.400 RESID 57 (L): N 127.392 127.392 123.505 3.887 RESID 57 (L): HA 4.506 4.506 4.690 -0.184 RESID 57 (L): C 175.108 175.108 175.218 -0.110 RESID 57 (L): CA 52.742 52.742 52.640 0.102 RESID 57 (L): CB 45.170 45.170 46.053 -0.883 RESID 57 (L): H 8.828 8.828 7.895 0.933 RESID 58 (D): N 124.255 124.255 120.410 3.845 RESID 58 (D): HA 4.628 4.628 4.611 0.017 RESID 58 (D): C 175.066 175.066 175.913 -0.847 RESID 58 (D): CA 52.941 52.941 53.841 -0.900 RESID 58 (D): CB 39.707 39.707 40.128 -0.421 RESID 58 (D): H 8.571 8.571 8.236 0.335 RESID 59 (L): N 124.092 124.092 124.169 -0.077 RESID 59 (L): HA 4.535 4.535 4.665 -0.130 RESID 59 (L): CA 50.873 50.873 51.664 -0.791 RESID 59 (L): CB 43.034 43.034 43.642 -0.608 RESID 59 (L): H 7.681 7.681 8.316 -0.635 RESID 60 (P): HA 4.601 4.601 4.490 0.111 RESID 60 (P): C 175.599 175.599 176.122 -0.523 RESID 60 (P): CA 61.482 61.482 62.080 -0.598 RESID 60 (P): CB 32.668 32.668 32.508 0.160 RESID 61 (E): N 119.164 119.164 121.955 -2.791 RESID 61 (E): HA 3.859 3.859 4.117 -0.258 RESID 61 (E): C 176.121 176.121 175.460 0.661 RESID 61 (E): CA 57.458 57.458 57.518 -0.060 RESID 61 (E): CB 30.249 30.249 28.802 1.447 RESID 61 (E): H 8.500 8.500 8.605 -0.105 RESID 62 (G): N 111.529 111.529 114.710 -3.181 RESID 62 (G): C 171.313 171.313 171.647 -0.334 RESID 62 (G): CA 43.469 43.469 45.296 -1.827 RESID 62 (G): H 8.845 8.845 8.057 0.788 RESID 63 (E): N 119.100 119.100 121.701 -2.601 RESID 63 (E): HA 4.782 4.782 4.714 0.068 RESID 63 (E): C 175.530 175.530 174.626 0.904 RESID 63 (E): CA 54.978 54.978 54.649 0.329 RESID 63 (E): CB 31.383 31.383 32.194 -0.811 RESID 63 (E): H 8.015 8.015 8.247 -0.232 RESID 64 (H): N 121.786 121.786 121.441 0.345 RESID 64 (H): HA 4.817 4.817 4.960 -0.143 RESID 64 (H): C 174.358 174.358 173.084 1.274 RESID 64 (H): CA 54.970 54.970 54.274 0.696 RESID 64 (H): CB 34.109 34.109 33.370 0.739 RESID 64 (H): H 8.830 8.830 9.064 -0.234 RESID 65 (Q): N 121.667 121.667 118.378 3.289 RESID 65 (Q): HA 5.761 5.761 4.799 0.962 RESID 65 (Q): C 175.833 175.833 174.645 1.188 RESID 65 (Q): CA 53.833 53.833 55.054 -1.221 RESID 65 (Q): CB 32.265 32.265 31.547 0.718 RESID 65 (Q): H 8.637 8.637 8.917 -0.280 RESID 66 (Y): N 116.908 116.908 120.134 -3.226 RESID 66 (Y): HA 5.175 5.175 5.353 -0.178 RESID 66 (Y): C 171.751 171.751 174.101 -2.350 RESID 66 (Y): CA 56.983 56.983 54.755 2.228 RESID 66 (Y): CB 40.730 40.730 41.604 -0.874 RESID 66 (Y): H 8.894 8.894 7.596 1.298 RESID 67 (K): N 118.307 118.307 117.777 0.530 RESID 67 (K): HA 4.633 4.633 4.620 0.013 RESID 67 (K): C 173.317 173.317 174.882 -1.565 RESID 67 (K): CA 56.876 56.876 55.285 1.591 RESID 67 (K): CB 37.200 37.200 36.710 0.490 RESID 67 (K): H 8.927 8.927 8.339 0.588 RESID 68 (F): N 118.691 118.691 122.574 -3.883 RESID 68 (F): HA 5.531 5.531 5.207 0.324 RESID 68 (F): C 173.861 173.861 175.375 -1.514 RESID 68 (F): CA 56.948 56.948 56.470 0.478 RESID 68 (F): CB 41.272 41.272 40.995 0.277 RESID 68 (F): H 8.436 8.436 8.296 0.140 RESID 69 (F): N 125.718 125.718 124.112 1.606 RESID 69 (F): HA 4.723 4.723 5.068 -0.345 RESID 69 (F): C 174.574 174.574 173.384 1.190 RESID 69 (F): CA 55.836 55.836 56.519 -0.683 RESID 69 (F): CB 40.156 40.156 40.529 -0.373 RESID 69 (F): H 9.000 9.000 8.843 0.157 RESID 70 (V): N 126.808 126.808 125.809 0.999 RESID 70 (V): HA 4.323 4.323 4.600 -0.277 RESID 70 (V): C 175.641 175.641 175.160 0.481 RESID 70 (V): CA 60.508 60.508 59.928 0.580 RESID 70 (V): CB 33.470 33.470 34.852 -1.382 RESID 70 (V): H 8.688 8.688 7.945 0.743 RESID 71 (D): N 128.747 128.747 125.979 2.768 RESID 71 (D): HA 4.235 4.235 4.191 0.044 RESID 71 (D): C 176.119 176.119 176.184 -0.065 RESID 71 (D): CA 55.649 55.649 54.710 0.939 RESID 71 (D): CB 39.629 39.629 39.914 -0.285 RESID 71 (D): H 8.890 8.890 9.183 -0.293 RESID 72 (G): N 100.856 100.856 104.280 -3.424 RESID 72 (G): C 173.149 173.149 173.094 0.055 RESID 72 (G): CA 45.255 45.255 45.262 -0.007 RESID 72 (G): H 7.437 7.437 8.432 -0.995 RESID 73 (Q): N 117.716 117.716 113.849 3.867 RESID 73 (Q): HA 4.480 4.480 4.254 0.226 RESID 73 (Q): C 173.981 173.981 172.942 1.039 RESID 73 (Q): CA 53.285 53.285 53.013 0.272 RESID 73 (Q): CB 31.910 31.910 30.579 1.331 RESID 73 (Q): H 6.923 6.923 6.461 0.462 RESID 74 (W): N 123.738 123.738 121.386 2.352 RESID 74 (W): HA 5.813 5.813 5.168 0.645 RESID 74 (W): C 177.239 177.239 177.168 0.071 RESID 74 (W): CA 56.788 56.788 57.036 -0.249 RESID 74 (W): CB 29.918 29.918 29.901 0.017 RESID 74 (W): H 8.836 8.836 8.634 0.202 RESID 75 (V): N 121.900 121.900 119.297 2.603 RESID 75 (V): HA 4.986 4.986 4.560 0.426 RESID 75 (V): C 172.903 172.903 173.964 -1.061 RESID 75 (V): CA 60.625 60.625 59.999 0.626 RESID 75 (V): CB 36.654 36.654 35.543 1.111 RESID 75 (V): H 10.049 10.049 8.704 1.345 RESID 76 (H): N 119.400 119.400 116.039 3.361 RESID 76 (H): HA 5.578 5.578 5.234 0.344 RESID 76 (H): C 173.084 173.084 173.526 -0.442 RESID 76 (H): CA 54.260 54.260 54.420 -0.160 RESID 76 (H): CB 32.807 32.807 32.570 0.237 RESID 76 (H): H 7.758 7.758 8.248 -0.490 RESID 77 (D): N 121.057 121.057 120.824 0.233 RESID 77 (D): HA 5.104 5.104 5.034 0.070 RESID 77 (D): CA 50.464 50.464 50.717 -0.253 RESID 77 (D): CB 42.269 42.269 42.708 -0.439 RESID 77 (D): H 10.717 10.717 8.797 1.920 RESID 78 (P): HA 4.535 4.535 4.570 -0.035 RESID 78 (P): C 177.387 177.387 177.356 0.031 RESID 78 (P): CA 63.597 63.597 64.171 -0.574 RESID 78 (P): CB 32.326 32.326 32.559 -0.233 RESID 79 (S): N 116.058 116.058 112.309 3.749 RESID 79 (S): HA 4.477 4.477 4.413 0.064 RESID 79 (S): C 173.819 173.819 175.065 -1.246 RESID 79 (S): CA 59.369 59.369 59.263 0.106 RESID 79 (S): CB 63.875 63.875 63.378 0.497 RESID 79 (S): H 8.853 8.853 7.897 0.956 RESID 80 (E): N 122.620 122.620 120.327 2.293 RESID 80 (E): HA 4.959 4.959 4.710 0.249 RESID 80 (E): CA 53.401 53.401 53.853 -0.452 RESID 80 (E): CB 30.620 30.620 30.031 0.589 RESID 80 (E): H 7.332 7.332 7.798 -0.466 RESID 81 (P): HA 4.439 4.439 4.479 -0.040 RESID 81 (P): C 177.020 177.020 175.642 1.378 RESID 81 (P): CA 63.696 63.696 63.172 0.524 RESID 81 (P): CB 28.219 28.219 30.315 -2.096 RESID 82 (V): N 114.720 114.720 116.489 -1.769 RESID 82 (V): HA 5.467 5.467 4.963 0.504 RESID 82 (V): C 175.787 175.787 174.859 0.928 RESID 82 (V): CA 58.599 58.599 59.247 -0.648 RESID 82 (V): CB 36.758 36.758 33.945 2.813 RESID 82 (V): H 8.221 8.221 7.848 0.373 RESID 83 (V): N 117.999 117.999 122.178 -4.179 RESID 83 (V): HA 4.410 4.410 4.427 -0.017 RESID 83 (V): C 173.384 173.384 174.113 -0.729 RESID 83 (V): CA 59.533 59.533 59.829 -0.296 RESID 83 (V): CB 35.305 35.305 36.457 -1.152 RESID 83 (V): H 8.898 8.898 8.841 0.057 RESID 84 (T): N 120.469 120.469 123.387 -2.918 RESID 84 (T): HA 4.751 4.751 4.562 0.189 RESID 84 (T): C 174.975 174.975 174.413 0.562 RESID 84 (T): CA 61.446 61.446 62.361 -0.915 RESID 84 (T): CB 68.959 68.959 68.041 0.918 RESID 84 (T): H 8.309 8.309 8.332 -0.023 RESID 85 (S): N 123.544 123.544 122.029 1.515 RESID 85 (S): HA 4.533 4.533 4.248 0.285 RESID 85 (S): CA 57.027 57.027 58.027 -1.000 RESID 85 (S): CB 65.264 65.264 64.517 0.747 RESID 85 (S): H 9.137 9.137 8.706 0.431 RESID 86 (Q): HA 4.092 4.092 4.154 -0.062 RESID 86 (Q): C 176.451 176.451 175.812 0.639 RESID 86 (Q): CA 58.070 58.070 57.944 0.126 RESID 86 (Q): CB 28.135 28.135 28.232 -0.097 RESID 87 (L): N 117.032 117.032 119.224 -2.192 RESID 87 (L): HA 4.259 4.259 4.425 -0.166 RESID 87 (L): C 177.470 177.470 177.684 -0.214 RESID 87 (L): CA 54.650 54.650 54.229 0.421 RESID 87 (L): CB 41.676 41.676 40.793 0.883 RESID 87 (L): H 7.692 7.692 7.547 0.145 RESID 88 (G): N 107.770 107.770 108.345 -0.575 RESID 88 (G): C 174.029 174.029 174.049 -0.020 RESID 88 (G): CA 45.262 45.262 45.527 -0.265 RESID 88 (G): H 7.932 7.932 8.154 -0.222 RESID 89 (T): N 112.596 112.596 113.041 -0.445 RESID 89 (T): HA 4.259 4.259 4.661 -0.402 RESID 89 (T): C 172.837 172.837 174.287 -1.450 RESID 89 (T): CA 60.743 60.743 59.725 1.018 RESID 89 (T): CB 69.845 69.845 70.591 -0.746 RESID 89 (T): H 7.148 7.148 7.402 -0.254 RESID 90 (I): N 123.927 123.927 125.819 -1.892 RESID 90 (I): HA 4.410 4.410 4.249 0.161 RESID 90 (I): C 175.007 175.007 175.367 -0.360 RESID 90 (I): CA 60.551 60.551 60.462 0.089 RESID 90 (I): CB 38.935 38.935 37.378 1.557 RESID 90 (I): H 8.514 8.514 8.744 -0.230 RESID 91 (N): N 123.450 123.450 120.444 3.006 RESID 91 (N): HA 5.287 5.287 4.849 0.438 RESID 91 (N): C 175.916 175.916 173.418 2.498 RESID 91 (N): CA 50.976 50.976 51.996 -1.020 RESID 91 (N): CB 42.176 42.176 41.175 1.001 RESID 91 (N): H 8.497 8.497 8.355 0.142 RESID 92 (N): N 115.675 115.675 117.880 -2.205 RESID 92 (N): HA 5.611 5.611 4.670 0.941 RESID 92 (N): C 173.765 173.765 174.226 -0.461 RESID 92 (N): CA 54.812 54.812 53.751 1.061 RESID 92 (N): CB 41.743 41.743 38.772 2.971 RESID 92 (N): H 8.721 8.721 8.292 0.429 RESID 93 (L): N 120.001 120.001 120.138 -0.137 RESID 93 (L): HA 5.337 5.337 4.666 0.671 RESID 93 (L): C 175.864 175.864 174.707 1.157 RESID 93 (L): CA 53.522 53.522 54.198 -0.676 RESID 93 (L): CB 47.123 47.123 45.996 1.127 RESID 93 (L): H 7.661 7.661 7.775 -0.114 RESID 94 (I): N 124.682 124.682 124.343 0.339 RESID 94 (I): HA 4.847 4.847 4.528 0.319 RESID 94 (I): C 172.078 172.078 173.104 -1.026 RESID 94 (I): CA 59.351 59.351 60.029 -0.678 RESID 94 (I): CB 42.091 42.091 42.518 -0.427 RESID 94 (I): H 9.282 9.282 9.154 0.128 RESID 95 (H): N 126.782 126.782 126.876 -0.094 RESID 95 (H): HA 5.110 5.110 5.070 0.040 RESID 95 (H): C 174.655 174.655 174.202 0.453 RESID 95 (H): CA 54.334 54.334 54.349 -0.015 RESID 95 (H): CB 31.399 31.399 30.284 1.115 RESID 95 (H): H 8.690 8.690 8.639 0.051 RESID 96 (V): N 128.616 128.616 124.496 4.120 RESID 96 (V): HA 4.115 4.115 4.231 -0.116 RESID 96 (V): C 175.515 175.515 175.640 -0.125 RESID 96 (V): CA 62.502 62.502 61.892 0.610 RESID 96 (V): CB 32.332 32.332 32.329 0.003 RESID 96 (V): H 9.082 9.082 8.295 0.787 RESID 97 (K): N 128.692 128.692 125.923 2.769 RESID 97 (K): HA 4.550 4.550 4.611 -0.061 RESID 97 (K): C 176.019 176.019 174.717 1.302 RESID 97 (K): CA 55.091 55.091 54.590 0.501 RESID 97 (K): CB 34.588 34.588 35.107 -0.519 RESID 97 (K): H 8.708 8.708 8.438 0.270 RESID 98 (K): N 122.635 122.635 118.996 3.639 RESID 98 (K): HA 4.122 4.122 4.614 -0.492 RESID 98 (K): C 176.947 176.947 176.431 0.516 RESID 98 (K): CA 57.232 57.232 55.818 1.414 RESID 98 (K): CB 32.849 32.849 33.446 -0.597 RESID 98 (K): H 8.717 8.717 8.268 0.449 RESID 99 (S): N 116.737 116.737 114.101 2.636 RESID 99 (S): HA 4.357 4.357 4.710 -0.353 RESID 99 (S): C 174.335 174.335 174.022 0.313 RESID 99 (S): CA 58.240 58.240 58.276 -0.036 RESID 99 (S): CB 63.664 63.664 63.925 -0.261 RESID 99 (S): H 8.393 8.393 8.415 -0.022 RESID 100 (D): N 122.287 122.287 120.846 1.441 RESID 100 (D): HA 4.526 4.526 4.668 -0.142 RESID 100 (D): C 175.823 175.823 175.873 -0.050 RESID 100 (D): CA 54.813 54.813 54.032 0.781 RESID 100 (D): CB 40.938 40.938 41.178 -0.240 RESID 100 (D): H 8.288 8.288 8.178 0.110 RESID 101 (F): N 118.668 118.668 119.210 -0.542 RESID 101 (F): HA 4.575 4.575 4.190 0.385 RESID 101 (F): C 175.279 175.279 176.733 -1.454 RESID 101 (F): CA 57.462 57.462 60.338 -2.876 RESID 101 (F): CB 39.557 39.557 39.731 -0.174 RESID 101 (F): H 7.923 7.923 7.792 0.131 RESID 102 (E): N 122.081 122.081 118.502 3.579 RESID 102 (E): HA 4.180 4.180 4.044 0.136 RESID 102 (E): C 175.388 175.388 176.273 -0.885 RESID 102 (E): CA 56.308 56.308 58.014 -1.706 RESID 102 (E): CB 30.585 30.585 29.566 1.020 RESID 102 (E): H 8.138 8.138 8.656 -0.518 RESID 103 (V): N 120.545 120.545 118.208 2.337 RESID 103 (V): HA 4.024 4.024 4.009 0.015 RESID 103 (V): C 175.359 175.359 175.206 0.153 RESID 103 (V): CA 61.673 61.673 61.768 -0.095 RESID 103 (V): CB 33.098 33.098 32.130 0.968 RESID 103 (V): H 7.934 7.934 7.563 0.371 RESID 104 (F): N 124.359 124.359 121.304 3.055 RESID 104 (F): HA 4.695 4.695 4.361 0.334 RESID 104 (F): C 174.530 174.530 176.436 -1.906 RESID 104 (F): CA 57.140 57.140 60.005 -2.865 RESID 104 (F): CB 39.964 39.964 39.668 0.296 RESID 104 (F): H 8.340 8.340 8.514 -0.174 N HA C CA CB H RESID 3 (M): -0.799 -0.242 0.242 0.969 0.299 0.333 RESID 4 (G): -0.818 ----- -0.377 0.178 ----- -0.348 RESID 5 (I): 3.186 -0.446 1.183 1.186 -1.468 0.459 RESID 6 (R): 3.586 -0.362 -1.188 0.604 0.574 0.105 RESID 7 (N): 4.852 -0.429 1.211 2.624 -0.209 -0.474 RESID 8 (S): 5.452 ----- 0.278 -0.844 0.545 -0.197 RESID 9 (D): -3.128 -0.082 0.616 0.345 -0.147 -0.391 RESID 10 (S): -0.718 0.151 0.320 0.106 0.097 -0.071 RESID 11 (V): -2.421 -0.025 0.693 -0.638 0.845 -0.261 RESID 12 (K): -1.850 ----- ----- ----- ----- -0.074 RESID 13 (P): ----- 0.116 0.533 -0.636 0.853 ----- RESID 14 (T): 2.352 0.136 -0.246 -0.740 0.608 0.569 RESID 15 (Q): -2.904 -0.246 -0.129 0.896 -0.823 0.101 RESID 16 (Q): 1.909 -0.271 0.567 0.114 0.370 -0.050 RESID 17 (A): 1.042 -0.198 0.483 -0.122 -1.280 -0.040 RESID 18 (R): 0.962 -0.081 ----- -0.202 0.119 -0.071 RESID 19 (P): ----- 0.139 -0.158 0.431 -0.198 ----- RESID 20 (T): 8.151 -0.059 -1.829 2.925 1.201 0.921 RESID 21 (V): 2.121 0.329 1.021 0.346 0.818 0.191 RESID 22 (I): 4.164 -0.227 -0.793 -1.026 -2.367 0.830 RESID 23 (R): -0.406 0.438 -0.208 -1.223 3.623 -0.112 RESID 24 (W): -4.565 -0.044 3.353 -0.330 0.786 -0.011 RESID 25 (S): 1.871 0.171 ----- 1.306 -0.031 0.718 RESID 26 (E): ----- -0.263 -0.516 -1.325 -1.183 ----- RESID 27 (G): 0.695 ----- -0.918 -0.125 ----- 0.164 RESID 28 (G): -1.417 ----- -1.391 -0.321 ----- 0.106 RESID 29 (K): 1.558 0.201 1.155 1.138 0.550 1.888 RESID 30 (E): 2.682 -0.195 -0.409 0.606 0.672 0.952 RESID 31 (V): 1.800 -0.151 -0.674 0.701 2.312 -0.589 RESID 32 (F): -0.703 0.210 0.461 -1.484 0.484 0.617 RESID 33 (I): -4.922 -0.084 -0.166 0.282 1.535 0.031 RESID 34 (S): -4.675 -0.299 -1.348 -0.198 0.841 -0.127 RESID 35 (G): -1.757 ----- 0.420 1.420 ----- 0.129 RESID 36 (S): -0.633 -0.934 0.240 1.165 -1.529 0.987 RESID 37 (F): 1.838 0.197 -0.358 -1.754 -0.075 -1.629 RESID 38 (N): 3.667 0.269 0.995 -0.469 -2.484 -0.351 RESID 39 (N): -1.269 -0.162 -1.703 0.369 -0.146 -0.002 RESID 40 (W): 0.024 -0.153 0.932 -0.621 -1.555 0.615 RESID 41 (S): -1.053 -0.372 0.950 1.883 0.865 -0.803 RESID 42 (T): -2.421 0.195 2.304 -1.897 1.069 -0.642 RESID 43 (K): -3.516 -0.199 -1.586 0.876 -0.152 0.281 RESID 44 (I): 2.001 0.069 ----- 0.301 1.412 0.518 RESID 45 (P): ----- -0.113 -1.799 0.178 -0.181 ----- RESID 46 (L): -2.126 -0.054 ----- 1.766 -0.409 0.593 RESID 47 (I): ----- 0.459 -0.203 -1.657 2.575 ----- RESID 48 (K): -1.076 0.002 0.656 -0.287 0.068 0.310 RESID 49 (S): 3.568 -0.290 ----- 0.305 -2.130 0.572 RESID 50 (H): ----- -0.258 ----- 0.032 -2.018 ----- RESID 51 (N): ----- 0.090 -0.231 -0.549 -0.146 ----- RESID 52 (D): 3.811 0.460 -0.046 0.341 1.676 0.607 RESID 53 (F): 0.589 0.420 -0.201 -0.901 1.497 -0.250 RESID 54 (V): 4.139 0.534 ----- 0.717 0.771 1.230 RESID 55 (A): ----- -0.036 -0.830 0.469 -0.748 ----- RESID 56 (I): 0.186 0.183 0.938 1.032 0.313 -0.400 RESID 57 (L): 3.887 -0.184 -0.110 0.102 -0.883 0.933 RESID 58 (D): 3.845 0.017 -0.847 -0.900 -0.421 0.335 RESID 59 (L): -0.077 -0.130 ----- -0.791 -0.608 -0.635 RESID 60 (P): ----- 0.111 -0.523 -0.598 0.160 ----- RESID 61 (E): -2.791 -0.258 0.661 -0.060 1.447 -0.105 RESID 62 (G): -3.181 ----- -0.334 -1.827 ----- 0.788 RESID 63 (E): -2.601 0.068 0.904 0.329 -0.811 -0.232 RESID 64 (H): 0.345 -0.143 1.274 0.696 0.739 -0.234 RESID 65 (Q): 3.289 0.962 1.188 -1.221 0.718 -0.280 RESID 66 (Y): -3.226 -0.178 -2.350 2.228 -0.874 1.298 RESID 67 (K): 0.530 0.013 -1.565 1.591 0.490 0.588 RESID 68 (F): -3.883 0.324 -1.514 0.478 0.277 0.140 RESID 69 (F): 1.606 -0.345 1.190 -0.683 -0.373 0.157 RESID 70 (V): 0.999 -0.277 0.481 0.580 -1.382 0.743 RESID 71 (D): 2.768 0.044 -0.065 0.939 -0.285 -0.293 RESID 72 (G): -3.424 ----- 0.055 -0.007 ----- -0.995 RESID 73 (Q): 3.867 0.226 1.039 0.272 1.331 0.462 RESID 74 (W): 2.352 0.645 0.071 -0.249 0.017 0.202 RESID 75 (V): 2.603 0.426 -1.061 0.626 1.111 1.345 RESID 76 (H): 3.361 0.344 -0.442 -0.160 0.237 -0.490 RESID 77 (D): 0.233 0.070 ----- -0.253 -0.439 1.920 RESID 78 (P): ----- -0.035 0.031 -0.574 -0.233 ----- RESID 79 (S): 3.749 0.064 -1.246 0.106 0.497 0.956 RESID 80 (E): 2.293 0.249 ----- -0.452 0.589 -0.466 RESID 81 (P): ----- -0.040 1.378 0.524 -2.096 ----- RESID 82 (V): -1.769 0.504 0.928 -0.648 2.813 0.373 RESID 83 (V): -4.179 -0.017 -0.729 -0.296 -1.152 0.057 RESID 84 (T): -2.918 0.189 0.562 -0.915 0.918 -0.023 RESID 85 (S): 1.515 0.285 ----- -1.000 0.747 0.431 RESID 86 (Q): ----- -0.062 0.639 0.126 -0.097 ----- RESID 87 (L): -2.192 -0.166 -0.214 0.421 0.883 0.145 RESID 88 (G): -0.575 ----- -0.020 -0.265 ----- -0.222 RESID 89 (T): -0.445 -0.402 -1.450 1.018 -0.746 -0.254 RESID 90 (I): -1.892 0.161 -0.360 0.089 1.557 -0.230 RESID 91 (N): 3.006 0.438 2.498 -1.020 1.001 0.142 RESID 92 (N): -2.205 0.941 -0.461 1.061 2.971 0.429 RESID 93 (L): -0.137 0.671 1.157 -0.676 1.127 -0.114 RESID 94 (I): 0.339 0.319 -1.026 -0.678 -0.427 0.128 RESID 95 (H): -0.094 0.040 0.453 -0.015 1.115 0.051 RESID 96 (V): 4.120 -0.116 -0.125 0.610 0.003 0.787 RESID 97 (K): 2.769 -0.061 1.302 0.501 -0.519 0.270 RESID 98 (K): 3.639 -0.492 0.516 1.414 -0.597 0.449 RESID 99 (S): 2.636 -0.353 0.313 -0.036 -0.261 -0.022 RESID 100 (D): 1.441 -0.142 -0.050 0.781 -0.240 0.110 RESID 101 (F): -0.542 0.385 -1.454 -2.876 -0.174 0.131 RESID 102 (E): 3.579 0.136 -0.885 -1.706 1.020 -0.518 RESID 103 (V): 2.337 0.015 0.153 -0.095 0.968 0.371 RESID 104 (F): 3.055 0.334 -1.906 -2.865 0.296 -0.174 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 91 Average Difference: -0.632 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 107 Average Difference: -0.008 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 91 Average Difference: -0.011 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 102 Average Difference: -0.020 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 95 Average Difference: -0.202 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 91 Average Difference: -0.169 +/- 0.574 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 126.075 3.534 RESID 2 (A): HA 4.336 4.336 4.804 -0.468 RESID 2 (A): C 177.730 177.730 177.713 0.017 RESID 2 (A): CA 52.590 52.590 51.774 0.816 RESID 2 (A): CB 19.509 19.509 20.620 -1.111 RESID 2 (A): H 8.252 8.252 7.999 0.253 RESID 3 (M): N 119.597 119.597 119.547 0.050 RESID 3 (M): HA 4.457 4.457 4.244 0.213 RESID 3 (M): C 176.640 176.640 176.122 0.518 RESID 3 (M): CA 55.433 55.433 55.213 0.220 RESID 3 (M): CB 32.141 32.141 30.981 1.160 RESID 3 (M): H 8.526 8.526 8.621 -0.095 RESID 4 (G): N 110.104 110.104 107.764 2.340 RESID 4 (G): C 173.846 173.846 175.043 -1.197 RESID 4 (G): CA 45.289 45.289 45.078 0.211 RESID 4 (G): H 8.388 8.388 8.310 0.078 RESID 5 (I): N 120.177 120.177 120.290 -0.113 RESID 5 (I): HA 4.142 4.142 4.435 -0.293 RESID 5 (I): C 176.245 176.245 175.757 0.488 RESID 5 (I): CA 60.706 60.706 59.482 1.224 RESID 5 (I): CB 38.686 38.686 38.427 0.259 RESID 5 (I): H 7.995 7.995 8.110 -0.115 RESID 6 (R): N 125.295 125.295 123.157 2.138 RESID 6 (R): HA 4.347 4.347 4.482 -0.135 RESID 6 (R): C 174.908 174.908 175.077 -0.169 RESID 6 (R): CA 55.812 55.812 56.013 -0.201 RESID 6 (R): CB 30.829 30.829 28.770 2.059 RESID 6 (R): H 8.451 8.451 8.678 -0.227 RESID 7 (N): N 125.979 125.979 119.206 6.773 RESID 7 (N): HA 4.483 4.483 4.884 -0.401 RESID 7 (N): C 175.993 175.993 174.467 1.526 RESID 7 (N): CA 54.699 54.699 52.733 1.966 RESID 7 (N): CB 40.744 40.744 40.267 0.477 RESID 7 (N): H 8.072 8.072 7.785 0.287 RESID 8 (S): N 120.939 120.939 116.152 4.787 RESID 8 (S): C 174.402 174.402 174.075 0.327 RESID 8 (S): CA 58.678 58.678 57.912 0.766 RESID 8 (S): CB 63.735 63.735 62.614 1.121 RESID 8 (S): H 8.363 8.363 8.523 -0.160 RESID 9 (D): N 122.169 122.169 123.107 -0.938 RESID 9 (D): HA 4.612 4.612 4.599 0.013 RESID 9 (D): C 176.302 176.302 176.380 -0.078 RESID 9 (D): CA 54.667 54.667 55.338 -0.671 RESID 9 (D): CB 41.092 41.092 41.096 -0.004 RESID 9 (D): H 8.334 8.334 8.137 0.197 RESID 10 (S): N 115.330 115.330 114.925 0.405 RESID 10 (S): HA 4.408 4.408 4.501 -0.093 RESID 10 (S): C 174.338 174.338 173.676 0.662 RESID 10 (S): CA 58.421 58.421 59.659 -1.238 RESID 10 (S): CB 63.749 63.749 63.698 0.051 RESID 10 (S): H 8.130 8.130 8.284 -0.154 RESID 11 (V): N 121.719 121.719 123.261 -1.542 RESID 11 (V): HA 4.088 4.088 4.207 -0.119 RESID 11 (V): C 175.837 175.837 173.768 2.069 RESID 11 (V): CA 61.972 61.972 62.523 -0.551 RESID 11 (V): CB 32.508 32.508 33.164 -0.656 RESID 11 (V): H 8.040 8.040 8.019 0.021 RESID 12 (K): N 126.544 126.544 127.893 -1.349 RESID 12 (K): H 8.349 8.349 8.462 -0.113 RESID 13 (P): HA 4.459 4.459 4.406 0.053 RESID 13 (P): C 177.038 177.038 176.418 0.620 RESID 13 (P): CA 62.868 62.868 63.694 -0.827 RESID 13 (P): CB 32.182 32.182 32.314 -0.132 RESID 14 (T): N 114.515 114.515 110.315 4.200 RESID 14 (T): HA 4.255 4.255 4.593 -0.338 RESID 14 (T): C 174.477 174.477 173.001 1.476 RESID 14 (T): CA 61.813 61.813 60.844 0.969 RESID 14 (T): CB 69.675 69.675 70.638 -0.963 RESID 14 (T): H 8.234 8.234 7.675 0.559 RESID 15 (Q): N 122.586 122.586 119.435 3.151 RESID 15 (Q): HA 4.346 4.346 4.471 -0.125 RESID 15 (Q): C 175.452 175.452 175.768 -0.316 RESID 15 (Q): CA 55.562 55.562 54.781 0.781 RESID 15 (Q): CB 29.535 29.535 30.183 -0.648 RESID 15 (Q): H 8.380 8.380 8.165 0.215 RESID 16 (Q): N 122.137 122.137 119.981 2.156 RESID 16 (Q): HA 4.260 4.260 4.290 -0.030 RESID 16 (Q): C 175.050 175.050 174.264 0.786 RESID 16 (Q): CA 55.542 55.542 56.031 -0.489 RESID 16 (Q): CB 29.726 29.726 29.587 0.139 RESID 16 (Q): H 8.457 8.457 8.474 -0.017 RESID 17 (A): N 125.292 125.292 123.966 1.326 RESID 17 (A): HA 4.311 4.311 4.380 -0.069 RESID 17 (A): C 176.628 176.628 176.318 0.310 RESID 17 (A): CA 51.712 51.712 51.834 -0.122 RESID 17 (A): CB 19.967 19.967 20.826 -0.860 RESID 17 (A): H 8.323 8.323 8.362 -0.039 RESID 18 (R): N 122.106 122.106 121.055 1.051 RESID 18 (R): HA 4.621 4.621 4.662 -0.041 RESID 18 (R): CA 53.226 53.226 53.769 -0.543 RESID 18 (R): CB 30.775 30.775 30.838 -0.063 RESID 18 (R): H 8.591 8.591 8.585 0.006 RESID 19 (P): HA 4.584 4.584 4.567 0.017 RESID 19 (P): C 176.098 176.098 176.268 -0.170 RESID 19 (P): CA 62.961 62.961 62.462 0.499 RESID 19 (P): CB 32.145 32.145 32.335 -0.190 RESID 20 (T): N 121.694 121.694 113.373 8.321 RESID 20 (T): HA 4.228 4.228 4.337 -0.109 RESID 20 (T): C 172.413 172.413 174.396 -1.983 RESID 20 (T): CA 62.891 62.891 60.557 2.334 RESID 20 (T): CB 71.036 71.036 69.765 1.271 RESID 20 (T): H 9.046 9.046 8.196 0.850 RESID 21 (V): N 127.141 127.141 125.789 1.352 RESID 21 (V): HA 4.547 4.547 4.203 0.344 RESID 21 (V): C 175.345 175.345 174.457 0.888 RESID 21 (V): CA 61.780 61.780 62.319 -0.539 RESID 21 (V): CB 32.259 32.259 32.079 0.180 RESID 21 (V): H 8.572 8.572 8.400 0.172 RESID 22 (I): N 130.341 130.341 127.069 3.272 RESID 22 (I): HA 4.293 4.293 4.565 -0.272 RESID 22 (I): C 173.794 173.794 174.211 -0.417 RESID 22 (I): CA 59.451 59.451 60.652 -1.201 RESID 22 (I): CB 39.664 39.664 42.389 -2.725 RESID 22 (I): H 8.913 8.913 8.292 0.621 RESID 23 (R): N 125.596 125.596 125.378 0.218 RESID 23 (R): HA 5.509 5.509 5.171 0.338 RESID 23 (R): C 174.125 174.125 174.647 -0.522 RESID 23 (R): CA 54.005 54.005 55.276 -1.271 RESID 23 (R): CB 34.584 34.584 31.918 2.666 RESID 23 (R): H 8.595 8.595 8.888 -0.293 RESID 24 (W): N 123.124 123.124 127.762 -4.638 RESID 24 (W): HA 4.787 4.787 4.839 -0.052 RESID 24 (W): C 177.208 177.208 174.006 3.202 RESID 24 (W): CA 55.974 55.974 56.139 -0.165 RESID 24 (W): CB 32.407 32.407 31.893 0.514 RESID 24 (W): H 9.098 9.098 8.795 0.303 RESID 25 (S): N 123.623 123.623 121.378 2.245 RESID 25 (S): HA 4.827 4.827 4.741 0.086 RESID 25 (S): CA 58.442 58.442 57.190 1.252 RESID 25 (S): CB 63.993 63.993 64.376 -0.383 RESID 25 (S): H 8.837 8.837 7.981 0.856 RESID 26 (E): HA 4.141 4.141 4.393 -0.252 RESID 26 (E): C 175.915 175.915 175.973 -0.058 RESID 26 (E): CA 55.264 55.264 56.772 -1.508 RESID 26 (E): CB 29.284 29.284 30.551 -1.267 RESID 27 (G): N 109.186 109.186 107.870 1.316 RESID 27 (G): C 173.380 173.380 174.703 -1.323 RESID 27 (G): CA 44.632 44.632 45.240 -0.608 RESID 27 (G): H 8.434 8.434 8.754 -0.320 RESID 28 (G): N 106.478 106.478 108.103 -1.625 RESID 28 (G): C 172.572 172.572 174.624 -2.052 RESID 28 (G): CA 43.697 43.697 44.175 -0.478 RESID 28 (G): H 7.948 7.948 8.028 -0.080 RESID 29 (K): N 120.742 120.742 117.899 2.843 RESID 29 (K): HA 4.615 4.615 4.431 0.184 RESID 29 (K): C 177.173 177.173 175.880 1.293 RESID 29 (K): CA 57.951 57.951 57.203 0.748 RESID 29 (K): CB 33.835 33.835 33.477 0.358 RESID 29 (K): H 10.077 10.077 8.456 1.621 RESID 30 (E): N 121.578 121.578 117.750 3.828 RESID 30 (E): HA 4.197 4.197 4.425 -0.228 RESID 30 (E): C 173.541 173.541 173.830 -0.289 RESID 30 (E): CA 55.980 55.980 55.340 0.640 RESID 30 (E): CB 32.473 32.473 32.000 0.473 RESID 30 (E): H 8.810 8.810 7.845 0.965 RESID 31 (V): N 124.182 124.182 122.059 2.123 RESID 31 (V): HA 4.540 4.540 4.580 -0.040 RESID 31 (V): C 173.552 173.552 174.299 -0.747 RESID 31 (V): CA 61.235 61.235 60.694 0.541 RESID 31 (V): CB 35.261 35.261 33.809 1.452 RESID 31 (V): H 7.704 7.704 8.222 -0.518 RESID 32 (F): N 123.930 123.930 124.126 -0.196 RESID 32 (F): HA 5.567 5.567 5.378 0.189 RESID 32 (F): C 174.872 174.872 174.336 0.536 RESID 32 (F): CA 54.985 54.985 56.523 -1.538 RESID 32 (F): CB 44.349 44.349 44.151 0.198 RESID 32 (F): H 8.856 8.856 8.087 0.769 RESID 33 (I): N 116.493 116.493 121.032 -4.539 RESID 33 (I): HA 5.480 5.480 5.485 -0.005 RESID 33 (I): C 174.067 174.067 174.080 -0.013 RESID 33 (I): CA 59.509 59.509 59.276 0.233 RESID 33 (I): CB 43.294 43.294 41.894 1.400 RESID 33 (I): H 9.316 9.316 9.209 0.107 RESID 34 (S): N 116.962 116.962 121.783 -4.821 RESID 34 (S): HA 4.496 4.496 4.783 -0.287 RESID 34 (S): C 170.691 170.691 171.856 -1.165 RESID 34 (S): CA 57.343 57.343 56.899 0.444 RESID 34 (S): CB 67.249 67.249 65.137 2.112 RESID 34 (S): H 8.518 8.518 8.596 -0.078 RESID 35 (G): N 106.806 106.806 108.996 -2.190 RESID 35 (G): C 172.451 172.451 172.218 0.233 RESID 35 (G): CA 45.061 45.061 43.624 1.437 RESID 35 (G): H 7.200 7.200 7.118 0.082 RESID 36 (S): N 115.550 115.550 115.953 -0.403 RESID 36 (S): HA 3.388 3.388 4.296 -0.908 RESID 36 (S): C 177.094 177.094 176.982 0.112 RESID 36 (S): CA 60.882 60.882 60.827 0.055 RESID 36 (S): CB 61.978 61.978 63.547 -1.569 RESID 36 (S): H 8.952 8.952 7.868 1.084 RESID 37 (F): N 118.633 118.633 117.803 0.830 RESID 37 (F): HA 4.461 4.461 4.254 0.207 RESID 37 (F): C 175.254 175.254 175.505 -0.251 RESID 37 (F): CA 56.756 56.756 58.359 -1.603 RESID 37 (F): CB 37.763 37.763 37.920 -0.157 RESID 37 (F): H 6.475 6.475 7.975 -1.500 RESID 38 (N): N 119.885 119.885 116.187 3.698 RESID 38 (N): HA 4.940 4.940 4.676 0.264 RESID 38 (N): C 175.954 175.954 174.949 1.005 RESID 38 (N): CA 51.281 51.281 51.793 -0.512 RESID 38 (N): CB 37.201 37.201 39.742 -2.541 RESID 38 (N): H 6.610 6.610 6.971 -0.361 RESID 39 (N): N 117.264 117.264 118.495 -1.231 RESID 39 (N): HA 4.310 4.310 4.475 -0.165 RESID 39 (N): C 173.171 173.171 174.882 -1.711 RESID 39 (N): CA 54.788 54.788 54.422 0.366 RESID 39 (N): CB 36.994 36.994 37.180 -0.186 RESID 39 (N): H 7.822 7.822 7.830 -0.008 RESID 40 (W): N 113.463 113.463 113.398 0.065 RESID 40 (W): HA 4.001 4.001 4.201 -0.200 RESID 40 (W): C 177.457 177.457 176.389 1.068 RESID 40 (W): CA 57.585 57.585 57.811 -0.226 RESID 40 (W): CB 24.787 24.787 26.292 -1.505 RESID 40 (W): H 8.300 8.300 7.727 0.573 RESID 41 (S): N 113.321 113.321 114.069 -0.748 RESID 41 (S): HA 4.216 4.216 4.672 -0.456 RESID 41 (S): C 174.913 174.913 174.261 0.652 RESID 41 (S): CA 60.460 60.460 58.745 1.715 RESID 41 (S): CB 64.591 64.591 64.276 0.315 RESID 41 (S): H 7.549 7.549 8.352 -0.803 RESID 42 (T): N 112.097 112.097 114.230 -2.133 RESID 42 (T): HA 4.576 4.576 4.374 0.202 RESID 42 (T): C 174.798 174.798 172.358 2.440 RESID 42 (T): CA 59.920 59.920 61.373 -1.453 RESID 42 (T): CB 71.457 71.457 69.933 1.524 RESID 42 (T): H 7.088 7.088 7.770 -0.682 RESID 43 (K): N 122.104 122.104 126.105 -4.001 RESID 43 (K): HA 4.672 4.672 4.671 0.001 RESID 43 (K): C 174.839 174.839 176.149 -1.310 RESID 43 (K): CA 55.293 55.293 55.135 0.159 RESID 43 (K): CB 33.338 33.338 33.349 -0.010 RESID 43 (K): H 8.466 8.466 8.292 0.174 RESID 44 (I): N 128.655 128.655 126.695 1.960 RESID 44 (I): HA 4.628 4.628 4.546 0.082 RESID 44 (I): CA 58.572 58.572 58.263 0.309 RESID 44 (I): CB 40.104 40.104 38.626 1.478 RESID 44 (I): H 9.596 9.596 9.141 0.455 RESID 45 (P): HA 4.305 4.305 4.401 -0.096 RESID 45 (P): C 174.315 174.315 176.070 -1.755 RESID 45 (P): CA 62.731 62.731 62.552 0.179 RESID 45 (P): CB 32.246 32.246 32.350 -0.104 RESID 46 (L): N 122.198 122.198 124.986 -2.788 RESID 46 (L): HA 4.513 4.513 4.473 0.040 RESID 46 (L): CA 55.553 55.553 53.962 1.591 RESID 46 (L): CB 42.810 42.810 43.060 -0.250 RESID 46 (L): H 8.157 8.157 7.528 0.629 RESID 47 (I): HA 4.350 4.350 3.898 0.452 RESID 47 (I): C 175.903 175.903 176.193 -0.290 RESID 47 (I): CA 59.414 59.414 61.197 -1.782 RESID 47 (I): CB 39.396 39.396 36.898 2.498 RESID 48 (K): N 128.033 128.033 128.841 -0.808 RESID 48 (K): HA 3.906 3.906 4.071 -0.165 RESID 48 (K): C 176.252 176.252 176.248 0.004 RESID 48 (K): CA 56.702 56.702 57.021 -0.319 RESID 48 (K): CB 32.596 32.596 32.893 -0.297 RESID 48 (K): H 8.661 8.661 8.522 0.139 RESID 49 (S): N 122.194 122.194 118.652 3.542 RESID 49 (S): HA 4.367 4.367 4.652 -0.285 RESID 49 (S): CA 56.282 56.282 56.519 -0.237 RESID 49 (S): CB 62.849 62.849 64.537 -1.688 RESID 49 (S): H 8.638 8.638 8.047 0.591 RESID 50 (H): HA 4.042 4.042 4.447 -0.405 RESID 50 (H): CA 57.984 57.984 57.619 0.365 RESID 50 (H): CB 27.897 27.897 30.125 -2.228 RESID 51 (N): HA 4.715 4.715 4.745 -0.030 RESID 51 (N): C 174.091 174.091 175.190 -1.099 RESID 51 (N): CA 53.776 53.776 54.079 -0.303 RESID 51 (N): CB 39.134 39.134 39.835 -0.701 RESID 52 (D): N 119.149 119.149 115.216 3.933 RESID 52 (D): HA 4.962 4.962 4.562 0.400 RESID 52 (D): C 174.069 174.069 174.445 -0.376 RESID 52 (D): CA 53.544 53.544 53.571 -0.027 RESID 52 (D): CB 43.556 43.556 43.289 0.267 RESID 52 (D): H 8.031 8.031 7.611 0.420 RESID 53 (F): N 118.169 118.169 118.437 -0.268 RESID 53 (F): HA 5.150 5.150 4.665 0.485 RESID 53 (F): C 175.583 175.583 175.824 -0.241 RESID 53 (F): CA 57.372 57.372 58.095 -0.723 RESID 53 (F): CB 41.891 41.891 40.248 1.643 RESID 53 (F): H 8.534 8.534 8.523 0.011 RESID 54 (V): N 118.983 118.983 120.023 -1.040 RESID 54 (V): HA 5.325 5.325 4.593 0.732 RESID 54 (V): CA 60.134 60.134 61.224 -1.091 RESID 54 (V): CB 36.749 36.749 36.773 -0.024 RESID 54 (V): H 9.324 9.324 8.121 1.203 RESID 55 (A): HA 4.707 4.707 4.769 -0.062 RESID 55 (A): C 174.786 174.786 175.639 -0.853 RESID 55 (A): CA 50.887 50.887 50.203 0.684 RESID 55 (A): CB 21.688 21.688 22.196 -0.508 RESID 56 (I): N 120.457 120.457 120.186 0.271 RESID 56 (I): HA 4.552 4.552 4.337 0.215 RESID 56 (I): C 175.419 175.419 174.383 1.036 RESID 56 (I): CA 60.922 60.922 59.638 1.284 RESID 56 (I): CB 38.491 38.491 38.513 -0.022 RESID 56 (I): H 8.239 8.239 8.340 -0.101 RESID 57 (L): N 127.392 127.392 123.341 4.051 RESID 57 (L): HA 4.506 4.506 4.639 -0.133 RESID 57 (L): C 175.108 175.108 175.108 0.000 RESID 57 (L): CA 52.742 52.742 52.572 0.170 RESID 57 (L): CB 45.170 45.170 45.933 -0.763 RESID 57 (L): H 8.828 8.828 7.850 0.978 RESID 58 (D): N 124.255 124.255 122.832 1.423 RESID 58 (D): HA 4.628 4.628 4.762 -0.134 RESID 58 (D): C 175.066 175.066 175.778 -0.712 RESID 58 (D): CA 52.941 52.941 54.473 -1.532 RESID 58 (D): CB 39.707 39.707 40.438 -0.731 RESID 58 (D): H 8.571 8.571 8.376 0.195 RESID 59 (L): N 124.092 124.092 125.946 -1.854 RESID 59 (L): HA 4.535 4.535 4.814 -0.279 RESID 59 (L): CA 50.873 50.873 51.148 -0.275 RESID 59 (L): CB 43.034 43.034 43.366 -0.332 RESID 59 (L): H 7.681 7.681 8.198 -0.517 RESID 60 (P): HA 4.601 4.601 4.485 0.116 RESID 60 (P): C 175.599 175.599 176.030 -0.431 RESID 60 (P): CA 61.482 61.482 62.115 -0.633 RESID 60 (P): CB 32.668 32.668 32.602 0.066 RESID 61 (E): N 119.164 119.164 121.737 -2.573 RESID 61 (E): HA 3.859 3.859 3.996 -0.137 RESID 61 (E): C 176.121 176.121 175.580 0.541 RESID 61 (E): CA 57.458 57.458 57.686 -0.228 RESID 61 (E): CB 30.249 30.249 28.977 1.272 RESID 61 (E): H 8.500 8.500 8.615 -0.115 RESID 62 (G): N 111.529 111.529 114.419 -2.890 RESID 62 (G): C 171.313 171.313 171.369 -0.056 RESID 62 (G): CA 43.469 43.469 45.287 -1.818 RESID 62 (G): H 8.845 8.845 8.101 0.744 RESID 63 (E): N 119.100 119.100 121.944 -2.844 RESID 63 (E): HA 4.782 4.782 4.348 0.434 RESID 63 (E): C 175.530 175.530 174.107 1.423 RESID 63 (E): CA 54.978 54.978 54.734 0.244 RESID 63 (E): CB 31.383 31.383 32.285 -0.902 RESID 63 (E): H 8.015 8.015 8.019 -0.004 RESID 64 (H): N 121.786 121.786 120.587 1.199 RESID 64 (H): HA 4.817 4.817 5.057 -0.240 RESID 64 (H): C 174.358 174.358 173.566 0.792 RESID 64 (H): CA 54.970 54.970 54.672 0.298 RESID 64 (H): CB 34.109 34.109 32.764 1.345 RESID 64 (H): H 8.830 8.830 8.917 -0.087 RESID 65 (Q): N 121.667 121.667 119.364 2.303 RESID 65 (Q): HA 5.761 5.761 4.987 0.774 RESID 65 (Q): C 175.833 175.833 174.603 1.230 RESID 65 (Q): CA 53.833 53.833 55.075 -1.242 RESID 65 (Q): CB 32.265 32.265 31.680 0.585 RESID 65 (Q): H 8.637 8.637 8.957 -0.320 RESID 66 (Y): N 116.908 116.908 120.732 -3.824 RESID 66 (Y): HA 5.175 5.175 5.225 -0.050 RESID 66 (Y): C 171.751 171.751 173.831 -2.080 RESID 66 (Y): CA 56.983 56.983 54.721 2.262 RESID 66 (Y): CB 40.730 40.730 41.390 -0.660 RESID 66 (Y): H 8.894 8.894 8.524 0.370 RESID 67 (K): N 118.307 118.307 117.971 0.336 RESID 67 (K): HA 4.633 4.633 4.690 -0.057 RESID 67 (K): C 173.317 173.317 174.964 -1.647 RESID 67 (K): CA 56.876 56.876 55.017 1.859 RESID 67 (K): CB 37.200 37.200 36.873 0.327 RESID 67 (K): H 8.927 8.927 8.493 0.434 RESID 68 (F): N 118.691 118.691 122.438 -3.747 RESID 68 (F): HA 5.531 5.531 5.249 0.282 RESID 68 (F): C 173.861 173.861 175.481 -1.620 RESID 68 (F): CA 56.948 56.948 56.515 0.433 RESID 68 (F): CB 41.272 41.272 41.033 0.239 RESID 68 (F): H 8.436 8.436 8.289 0.147 RESID 69 (F): N 125.718 125.718 123.696 2.022 RESID 69 (F): HA 4.723 4.723 4.934 -0.211 RESID 69 (F): C 174.574 174.574 173.245 1.329 RESID 69 (F): CA 55.836 55.836 56.604 -0.768 RESID 69 (F): CB 40.156 40.156 40.807 -0.651 RESID 69 (F): H 9.000 9.000 8.630 0.370 RESID 70 (V): N 126.808 126.808 125.254 1.554 RESID 70 (V): HA 4.323 4.323 4.566 -0.243 RESID 70 (V): C 175.641 175.641 175.714 -0.073 RESID 70 (V): CA 60.508 60.508 59.528 0.980 RESID 70 (V): CB 33.470 33.470 34.510 -1.040 RESID 70 (V): H 8.688 8.688 8.057 0.631 RESID 71 (D): N 128.747 128.747 125.707 3.040 RESID 71 (D): HA 4.235 4.235 4.188 0.047 RESID 71 (D): C 176.119 176.119 176.228 -0.109 RESID 71 (D): CA 55.649 55.649 54.842 0.807 RESID 71 (D): CB 39.629 39.629 40.249 -0.620 RESID 71 (D): H 8.890 8.890 9.083 -0.193 RESID 72 (G): N 100.856 100.856 103.805 -2.949 RESID 72 (G): C 173.149 173.149 173.219 -0.070 RESID 72 (G): CA 45.255 45.255 45.203 0.052 RESID 72 (G): H 7.437 7.437 8.366 -0.929 RESID 73 (Q): N 117.716 117.716 114.109 3.607 RESID 73 (Q): HA 4.480 4.480 4.340 0.140 RESID 73 (Q): C 173.981 173.981 173.103 0.878 RESID 73 (Q): CA 53.285 53.285 53.053 0.232 RESID 73 (Q): CB 31.910 31.910 30.631 1.279 RESID 73 (Q): H 6.923 6.923 6.544 0.379 RESID 74 (W): N 123.738 123.738 122.428 1.310 RESID 74 (W): HA 5.813 5.813 5.211 0.602 RESID 74 (W): C 177.239 177.239 177.018 0.221 RESID 74 (W): CA 56.788 56.788 57.425 -0.637 RESID 74 (W): CB 29.918 29.918 29.934 -0.016 RESID 74 (W): H 8.836 8.836 8.732 0.104 RESID 75 (V): N 121.900 121.900 119.074 2.826 RESID 75 (V): HA 4.986 4.986 4.593 0.393 RESID 75 (V): C 172.903 172.903 173.953 -1.050 RESID 75 (V): CA 60.625 60.625 59.289 1.336 RESID 75 (V): CB 36.654 36.654 35.316 1.338 RESID 75 (V): H 10.049 10.049 8.784 1.265 RESID 76 (H): N 119.400 119.400 115.113 4.287 RESID 76 (H): HA 5.578 5.578 5.250 0.328 RESID 76 (H): C 173.084 173.084 173.539 -0.455 RESID 76 (H): CA 54.260 54.260 54.411 -0.151 RESID 76 (H): CB 32.807 32.807 32.684 0.123 RESID 76 (H): H 7.758 7.758 8.053 -0.295 RESID 77 (D): N 121.057 121.057 121.181 -0.124 RESID 77 (D): HA 5.104 5.104 5.156 -0.052 RESID 77 (D): CA 50.464 50.464 50.191 0.273 RESID 77 (D): CB 42.269 42.269 42.416 -0.147 RESID 77 (D): H 10.717 10.717 9.045 1.672 RESID 78 (P): HA 4.535 4.535 4.551 -0.016 RESID 78 (P): C 177.387 177.387 177.331 0.056 RESID 78 (P): CA 63.597 63.597 64.389 -0.792 RESID 78 (P): CB 32.326 32.326 32.641 -0.315 RESID 79 (S): N 116.058 116.058 113.545 2.513 RESID 79 (S): HA 4.477 4.477 4.424 0.053 RESID 79 (S): C 173.819 173.819 174.852 -1.033 RESID 79 (S): CA 59.369 59.369 59.246 0.123 RESID 79 (S): CB 63.875 63.875 63.696 0.180 RESID 79 (S): H 8.853 8.853 8.050 0.803 RESID 80 (E): N 122.620 122.620 120.263 2.357 RESID 80 (E): HA 4.959 4.959 4.667 0.292 RESID 80 (E): CA 53.401 53.401 54.081 -0.680 RESID 80 (E): CB 30.620 30.620 30.066 0.554 RESID 80 (E): H 7.332 7.332 7.559 -0.227 RESID 81 (P): HA 4.439 4.439 4.453 -0.014 RESID 81 (P): C 177.020 177.020 175.798 1.222 RESID 81 (P): CA 63.696 63.696 62.931 0.765 RESID 81 (P): CB 28.219 28.219 30.152 -1.933 RESID 82 (V): N 114.720 114.720 119.227 -4.507 RESID 82 (V): HA 5.467 5.467 4.905 0.562 RESID 82 (V): C 175.787 175.787 175.045 0.742 RESID 82 (V): CA 58.599 58.599 59.818 -1.219 RESID 82 (V): CB 36.758 36.758 33.802 2.956 RESID 82 (V): H 8.221 8.221 7.858 0.363 RESID 83 (V): N 117.999 117.999 121.712 -3.713 RESID 83 (V): HA 4.410 4.410 4.405 0.005 RESID 83 (V): C 173.384 173.384 174.405 -1.021 RESID 83 (V): CA 59.533 59.533 60.309 -0.776 RESID 83 (V): CB 35.305 35.305 36.504 -1.199 RESID 83 (V): H 8.898 8.898 8.892 0.006 RESID 84 (T): N 120.469 120.469 123.985 -3.516 RESID 84 (T): HA 4.751 4.751 4.423 0.328 RESID 84 (T): C 174.975 174.975 174.210 0.765 RESID 84 (T): CA 61.446 61.446 62.548 -1.102 RESID 84 (T): CB 68.959 68.959 68.454 0.505 RESID 84 (T): H 8.309 8.309 8.345 -0.036 RESID 85 (S): N 123.544 123.544 121.837 1.707 RESID 85 (S): HA 4.533 4.533 4.194 0.339 RESID 85 (S): CA 57.027 57.027 58.195 -1.168 RESID 85 (S): CB 65.264 65.264 64.325 0.939 RESID 85 (S): H 9.137 9.137 8.405 0.732 RESID 86 (Q): HA 4.092 4.092 4.286 -0.194 RESID 86 (Q): C 176.451 176.451 175.467 0.984 RESID 86 (Q): CA 58.070 58.070 57.616 0.454 RESID 86 (Q): CB 28.135 28.135 28.307 -0.172 RESID 87 (L): N 117.032 117.032 119.134 -2.102 RESID 87 (L): HA 4.259 4.259 4.584 -0.325 RESID 87 (L): C 177.470 177.470 177.299 0.171 RESID 87 (L): CA 54.650 54.650 53.890 0.760 RESID 87 (L): CB 41.676 41.676 40.756 0.920 RESID 87 (L): H 7.692 7.692 7.933 -0.241 RESID 88 (G): N 107.770 107.770 108.884 -1.114 RESID 88 (G): C 174.029 174.029 174.171 -0.142 RESID 88 (G): CA 45.262 45.262 45.768 -0.506 RESID 88 (G): H 7.932 7.932 7.750 0.182 RESID 89 (T): N 112.596 112.596 113.086 -0.490 RESID 89 (T): HA 4.259 4.259 4.646 -0.387 RESID 89 (T): C 172.837 172.837 174.378 -1.541 RESID 89 (T): CA 60.743 60.743 59.784 0.959 RESID 89 (T): CB 69.845 69.845 70.347 -0.502 RESID 89 (T): H 7.148 7.148 7.293 -0.145 RESID 90 (I): N 123.927 123.927 127.192 -3.265 RESID 90 (I): HA 4.410 4.410 4.233 0.177 RESID 90 (I): C 175.007 175.007 175.366 -0.359 RESID 90 (I): CA 60.551 60.551 60.668 -0.117 RESID 90 (I): CB 38.935 38.935 36.868 2.067 RESID 90 (I): H 8.514 8.514 8.879 -0.365 RESID 91 (N): N 123.450 123.450 122.600 0.850 RESID 91 (N): HA 5.287 5.287 4.934 0.353 RESID 91 (N): C 175.916 175.916 173.639 2.277 RESID 91 (N): CA 50.976 50.976 51.668 -0.692 RESID 91 (N): CB 42.176 42.176 41.285 0.891 RESID 91 (N): H 8.497 8.497 8.653 -0.156 RESID 92 (N): N 115.675 115.675 117.647 -1.972 RESID 92 (N): HA 5.611 5.611 4.619 0.992 RESID 92 (N): C 173.765 173.765 173.680 0.085 RESID 92 (N): CA 54.812 54.812 53.883 0.929 RESID 92 (N): CB 41.743 41.743 39.075 2.668 RESID 92 (N): H 8.721 8.721 8.358 0.363 RESID 93 (L): N 120.001 120.001 120.284 -0.283 RESID 93 (L): HA 5.337 5.337 4.666 0.671 RESID 93 (L): C 175.864 175.864 175.288 0.576 RESID 93 (L): CA 53.522 53.522 54.363 -0.841 RESID 93 (L): CB 47.123 47.123 45.115 2.008 RESID 93 (L): H 7.661 7.661 8.225 -0.564 RESID 94 (I): N 124.682 124.682 126.352 -1.670 RESID 94 (I): HA 4.847 4.847 4.664 0.183 RESID 94 (I): C 172.078 172.078 173.533 -1.455 RESID 94 (I): CA 59.351 59.351 60.214 -0.863 RESID 94 (I): CB 42.091 42.091 42.482 -0.391 RESID 94 (I): H 9.282 9.282 9.367 -0.085 RESID 95 (H): N 126.782 126.782 127.840 -1.058 RESID 95 (H): HA 5.110 5.110 5.032 0.078 RESID 95 (H): C 174.655 174.655 173.817 0.838 RESID 95 (H): CA 54.334 54.334 54.939 -0.605 RESID 95 (H): CB 31.399 31.399 30.097 1.302 RESID 95 (H): H 8.690 8.690 8.701 -0.011 RESID 96 (V): N 128.616 128.616 126.106 2.510 RESID 96 (V): HA 4.115 4.115 4.260 -0.145 RESID 96 (V): C 175.515 175.515 174.956 0.559 RESID 96 (V): CA 62.502 62.502 62.380 0.122 RESID 96 (V): CB 32.332 32.332 33.034 -0.702 RESID 96 (V): H 9.082 9.082 8.362 0.720 RESID 97 (K): N 128.692 128.692 124.244 4.448 RESID 97 (K): HA 4.550 4.550 4.581 -0.031 RESID 97 (K): C 176.019 176.019 175.264 0.755 RESID 97 (K): CA 55.091 55.091 54.235 0.856 RESID 97 (K): CB 34.588 34.588 35.536 -0.948 RESID 97 (K): H 8.708 8.708 8.377 0.331 RESID 98 (K): N 122.635 122.635 120.706 1.929 RESID 98 (K): HA 4.122 4.122 4.511 -0.389 RESID 98 (K): C 176.947 176.947 176.163 0.784 RESID 98 (K): CA 57.232 57.232 56.339 0.893 RESID 98 (K): CB 32.849 32.849 33.551 -0.702 RESID 98 (K): H 8.717 8.717 8.409 0.308 RESID 99 (S): N 116.737 116.737 115.804 0.933 RESID 99 (S): HA 4.357 4.357 4.697 -0.340 RESID 99 (S): C 174.335 174.335 173.809 0.526 RESID 99 (S): CA 58.240 58.240 59.187 -0.947 RESID 99 (S): CB 63.664 63.664 63.976 -0.312 RESID 99 (S): H 8.393 8.393 8.633 -0.240 RESID 100 (D): N 122.287 122.287 121.204 1.083 RESID 100 (D): HA 4.526 4.526 4.706 -0.180 RESID 100 (D): C 175.823 175.823 177.912 -2.089 RESID 100 (D): CA 54.813 54.813 53.894 0.919 RESID 100 (D): CB 40.938 40.938 41.203 -0.265 RESID 100 (D): H 8.288 8.288 8.607 -0.319 RESID 101 (F): N 118.668 118.668 119.407 -0.739 RESID 101 (F): HA 4.575 4.575 4.458 0.117 RESID 101 (F): C 175.279 175.279 175.673 -0.394 RESID 101 (F): CA 57.462 57.462 59.609 -2.147 RESID 101 (F): CB 39.557 39.557 38.236 1.321 RESID 101 (F): H 7.923 7.923 8.156 -0.233 RESID 102 (E): N 122.081 122.081 117.520 4.561 RESID 102 (E): HA 4.180 4.180 3.590 0.590 RESID 102 (E): C 175.388 175.388 176.264 -0.876 RESID 102 (E): CA 56.308 56.308 57.292 -0.985 RESID 102 (E): CB 30.585 30.585 29.005 1.581 RESID 102 (E): H 8.138 8.138 7.591 0.547 RESID 103 (V): N 120.545 120.545 119.777 0.768 RESID 103 (V): HA 4.024 4.024 3.898 0.126 RESID 103 (V): C 175.359 175.359 175.900 -0.541 RESID 103 (V): CA 61.673 61.673 61.506 0.167 RESID 103 (V): CB 33.098 33.098 30.851 2.247 RESID 103 (V): H 7.934 7.934 7.137 0.797 RESID 104 (F): N 124.359 124.359 125.019 -0.660 RESID 104 (F): HA 4.695 4.695 4.661 0.034 RESID 104 (F): C 174.530 174.530 176.092 -1.562 RESID 104 (F): CA 57.140 57.140 57.751 -0.611 RESID 104 (F): CB 39.964 39.964 38.968 0.996 RESID 104 (F): H 8.340 8.340 8.289 0.051 N HA C CA CB H RESID 3 (M): 0.050 0.213 0.518 0.220 1.160 -0.095 RESID 4 (G): 2.340 ----- -1.197 0.211 ----- 0.078 RESID 5 (I): -0.113 -0.293 0.488 1.224 0.259 -0.115 RESID 6 (R): 2.138 -0.135 -0.169 -0.201 2.059 -0.227 RESID 7 (N): 6.773 -0.401 1.526 1.966 0.477 0.287 RESID 8 (S): 4.787 ----- 0.327 0.766 1.121 -0.160 RESID 9 (D): -0.938 0.013 -0.078 -0.671 -0.004 0.197 RESID 10 (S): 0.405 -0.093 0.662 -1.238 0.051 -0.154 RESID 11 (V): -1.542 -0.119 2.069 -0.551 -0.656 0.021 RESID 12 (K): -1.349 ----- ----- ----- ----- -0.113 RESID 13 (P): ----- 0.053 0.620 -0.827 -0.132 ----- RESID 14 (T): 4.200 -0.338 1.476 0.969 -0.963 0.559 RESID 15 (Q): 3.151 -0.125 -0.316 0.781 -0.648 0.215 RESID 16 (Q): 2.156 -0.030 0.786 -0.489 0.139 -0.017 RESID 17 (A): 1.326 -0.069 0.310 -0.122 -0.860 -0.039 RESID 18 (R): 1.051 -0.041 ----- -0.543 -0.063 0.006 RESID 19 (P): ----- 0.017 -0.170 0.499 -0.190 ----- RESID 20 (T): 8.321 -0.109 -1.983 2.334 1.271 0.850 RESID 21 (V): 1.352 0.344 0.888 -0.539 0.180 0.172 RESID 22 (I): 3.272 -0.272 -0.417 -1.201 -2.725 0.621 RESID 23 (R): 0.218 0.338 -0.522 -1.271 2.666 -0.293 RESID 24 (W): -4.638 -0.052 3.202 -0.165 0.514 0.303 RESID 25 (S): 2.245 0.086 ----- 1.252 -0.383 0.856 RESID 26 (E): ----- -0.252 -0.058 -1.508 -1.267 ----- RESID 27 (G): 1.316 ----- -1.323 -0.608 ----- -0.320 RESID 28 (G): -1.625 ----- -2.052 -0.478 ----- -0.080 RESID 29 (K): 2.843 0.184 1.293 0.748 0.358 1.621 RESID 30 (E): 3.828 -0.228 -0.289 0.640 0.473 0.965 RESID 31 (V): 2.123 -0.040 -0.747 0.541 1.452 -0.518 RESID 32 (F): -0.196 0.189 0.536 -1.538 0.198 0.769 RESID 33 (I): -4.539 -0.005 -0.013 0.233 1.400 0.107 RESID 34 (S): -4.821 -0.287 -1.165 0.444 2.112 -0.078 RESID 35 (G): -2.190 ----- 0.233 1.437 ----- 0.082 RESID 36 (S): -0.403 -0.908 0.112 0.055 -1.569 1.084 RESID 37 (F): 0.830 0.207 -0.251 -1.603 -0.157 -1.500 RESID 38 (N): 3.698 0.264 1.005 -0.512 -2.541 -0.361 RESID 39 (N): -1.231 -0.165 -1.711 0.366 -0.186 -0.008 RESID 40 (W): 0.065 -0.200 1.068 -0.226 -1.505 0.573 RESID 41 (S): -0.748 -0.456 0.652 1.715 0.315 -0.803 RESID 42 (T): -2.133 0.202 2.440 -1.453 1.524 -0.682 RESID 43 (K): -4.001 0.001 -1.310 0.159 -0.010 0.174 RESID 44 (I): 1.960 0.082 ----- 0.309 1.478 0.455 RESID 45 (P): ----- -0.096 -1.755 0.179 -0.104 ----- RESID 46 (L): -2.788 0.040 ----- 1.591 -0.250 0.629 RESID 47 (I): ----- 0.452 -0.290 -1.782 2.498 ----- RESID 48 (K): -0.808 -0.165 0.004 -0.319 -0.297 0.139 RESID 49 (S): 3.542 -0.285 ----- -0.237 -1.688 0.591 RESID 50 (H): ----- -0.405 ----- 0.365 -2.228 ----- RESID 51 (N): ----- -0.030 -1.099 -0.303 -0.701 ----- RESID 52 (D): 3.933 0.400 -0.376 -0.027 0.267 0.420 RESID 53 (F): -0.268 0.485 -0.241 -0.723 1.643 0.011 RESID 54 (V): -1.040 0.732 ----- -1.091 -0.024 1.203 RESID 55 (A): ----- -0.062 -0.853 0.684 -0.508 ----- RESID 56 (I): 0.271 0.215 1.036 1.284 -0.022 -0.101 RESID 57 (L): 4.051 -0.133 0.000 0.170 -0.763 0.978 RESID 58 (D): 1.423 -0.134 -0.712 -1.532 -0.731 0.195 RESID 59 (L): -1.854 -0.279 ----- -0.275 -0.332 -0.517 RESID 60 (P): ----- 0.116 -0.431 -0.633 0.066 ----- RESID 61 (E): -2.573 -0.137 0.541 -0.228 1.272 -0.115 RESID 62 (G): -2.890 ----- -0.056 -1.818 ----- 0.744 RESID 63 (E): -2.844 0.434 1.423 0.244 -0.902 -0.004 RESID 64 (H): 1.199 -0.240 0.792 0.298 1.345 -0.087 RESID 65 (Q): 2.303 0.774 1.230 -1.242 0.585 -0.320 RESID 66 (Y): -3.824 -0.050 -2.080 2.262 -0.660 0.370 RESID 67 (K): 0.336 -0.057 -1.647 1.859 0.327 0.434 RESID 68 (F): -3.747 0.282 -1.620 0.433 0.239 0.147 RESID 69 (F): 2.022 -0.211 1.329 -0.768 -0.651 0.370 RESID 70 (V): 1.554 -0.243 -0.073 0.980 -1.040 0.631 RESID 71 (D): 3.040 0.047 -0.109 0.807 -0.620 -0.193 RESID 72 (G): -2.949 ----- -0.070 0.052 ----- -0.929 RESID 73 (Q): 3.607 0.140 0.878 0.232 1.279 0.379 RESID 74 (W): 1.310 0.602 0.221 -0.637 -0.016 0.104 RESID 75 (V): 2.826 0.393 -1.050 1.336 1.338 1.265 RESID 76 (H): 4.287 0.328 -0.455 -0.151 0.123 -0.295 RESID 77 (D): -0.124 -0.052 ----- 0.273 -0.147 1.672 RESID 78 (P): ----- -0.016 0.056 -0.792 -0.315 ----- RESID 79 (S): 2.513 0.053 -1.033 0.123 0.180 0.803 RESID 80 (E): 2.357 0.292 ----- -0.680 0.554 -0.227 RESID 81 (P): ----- -0.014 1.222 0.765 -1.933 ----- RESID 82 (V): -4.507 0.562 0.742 -1.219 2.956 0.363 RESID 83 (V): -3.713 0.005 -1.021 -0.776 -1.199 0.006 RESID 84 (T): -3.516 0.328 0.765 -1.102 0.505 -0.036 RESID 85 (S): 1.707 0.339 ----- -1.168 0.939 0.732 RESID 86 (Q): ----- -0.194 0.984 0.454 -0.172 ----- RESID 87 (L): -2.102 -0.325 0.171 0.760 0.920 -0.241 RESID 88 (G): -1.114 ----- -0.142 -0.506 ----- 0.182 RESID 89 (T): -0.490 -0.387 -1.541 0.959 -0.502 -0.145 RESID 90 (I): -3.265 0.177 -0.359 -0.117 2.067 -0.365 RESID 91 (N): 0.850 0.353 2.277 -0.692 0.891 -0.156 RESID 92 (N): -1.972 0.992 0.085 0.929 2.668 0.363 RESID 93 (L): -0.283 0.671 0.576 -0.841 2.008 -0.564 RESID 94 (I): -1.670 0.183 -1.455 -0.863 -0.391 -0.085 RESID 95 (H): -1.058 0.078 0.838 -0.605 1.302 -0.011 RESID 96 (V): 2.510 -0.145 0.559 0.122 -0.702 0.720 RESID 97 (K): 4.448 -0.031 0.755 0.856 -0.948 0.331 RESID 98 (K): 1.929 -0.389 0.784 0.893 -0.702 0.308 RESID 99 (S): 0.933 -0.340 0.526 -0.947 -0.312 -0.240 RESID 100 (D): 1.083 -0.180 -2.089 0.919 -0.265 -0.319 RESID 101 (F): -0.739 0.117 -0.394 -2.147 1.321 -0.233 RESID 102 (E): 4.561 0.590 -0.876 -0.985 1.581 0.547 RESID 103 (V): 0.768 0.126 -0.541 0.167 2.247 0.797 RESID 104 (F): -0.660 0.034 -1.562 -0.611 0.996 0.051 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 91 Average Difference: -0.462 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 107 Average Difference: -0.009 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 91 Average Difference: -0.004 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 102 Average Difference: 0.038 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 95 Average Difference: -0.181 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 91 Average Difference: -0.165 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.686 5.923 RESID 2 (A): HA 4.336 4.336 4.442 -0.106 RESID 2 (A): C 177.730 177.730 178.152 -0.422 RESID 2 (A): CA 52.590 52.590 52.285 0.305 RESID 2 (A): CB 19.509 19.509 19.283 0.226 RESID 2 (A): H 8.252 8.252 8.069 0.183 RESID 3 (M): N 119.597 119.597 120.743 -1.146 RESID 3 (M): HA 4.457 4.457 4.438 0.019 RESID 3 (M): C 176.640 176.640 176.115 0.525 RESID 3 (M): CA 55.433 55.433 54.945 0.488 RESID 3 (M): CB 32.141 32.141 30.298 1.843 RESID 3 (M): H 8.526 8.526 8.022 0.504 RESID 4 (G): N 110.104 110.104 111.915 -1.811 RESID 4 (G): C 173.846 173.846 172.357 1.489 RESID 4 (G): CA 45.289 45.289 44.687 0.602 RESID 4 (G): H 8.388 8.388 8.203 0.185 RESID 5 (I): N 120.177 120.177 121.149 -0.972 RESID 5 (I): HA 4.142 4.142 4.572 -0.430 RESID 5 (I): C 176.245 176.245 174.843 1.402 RESID 5 (I): CA 60.706 60.706 60.433 0.273 RESID 5 (I): CB 38.686 38.686 40.533 -1.847 RESID 5 (I): H 7.995 7.995 8.066 -0.071 RESID 6 (R): N 125.295 125.295 125.491 -0.196 RESID 6 (R): HA 4.347 4.347 4.726 -0.379 RESID 6 (R): C 174.908 174.908 174.906 0.002 RESID 6 (R): CA 55.812 55.812 55.690 0.122 RESID 6 (R): CB 30.829 30.829 30.930 -0.101 RESID 6 (R): H 8.451 8.451 8.710 -0.259 RESID 7 (N): N 125.979 125.979 117.456 8.523 RESID 7 (N): HA 4.483 4.483 4.896 -0.413 RESID 7 (N): C 175.993 175.993 173.625 2.368 RESID 7 (N): CA 54.699 54.699 52.509 2.190 RESID 7 (N): CB 40.744 40.744 40.858 -0.114 RESID 7 (N): H 8.072 8.072 8.303 -0.231 RESID 8 (S): N 120.939 120.939 115.445 5.494 RESID 8 (S): C 174.402 174.402 174.059 0.343 RESID 8 (S): CA 58.678 58.678 57.894 0.784 RESID 8 (S): CB 63.735 63.735 64.897 -1.162 RESID 8 (S): H 8.363 8.363 8.479 -0.116 RESID 9 (D): N 122.169 122.169 123.814 -1.645 RESID 9 (D): HA 4.612 4.612 4.603 0.009 RESID 9 (D): C 176.302 176.302 176.206 0.096 RESID 9 (D): CA 54.667 54.667 54.342 0.325 RESID 9 (D): CB 41.092 41.092 41.056 0.036 RESID 9 (D): H 8.334 8.334 8.679 -0.345 RESID 10 (S): N 115.330 115.330 117.277 -1.947 RESID 10 (S): HA 4.408 4.408 4.513 -0.105 RESID 10 (S): C 174.338 174.338 173.942 0.396 RESID 10 (S): CA 58.421 58.421 58.019 0.402 RESID 10 (S): CB 63.749 63.749 63.761 -0.012 RESID 10 (S): H 8.130 8.130 7.899 0.231 RESID 11 (V): N 121.719 121.719 123.450 -1.731 RESID 11 (V): HA 4.088 4.088 4.199 -0.111 RESID 11 (V): C 175.837 175.837 174.405 1.432 RESID 11 (V): CA 61.972 61.972 62.632 -0.660 RESID 11 (V): CB 32.508 32.508 34.268 -1.760 RESID 11 (V): H 8.040 8.040 8.457 -0.417 RESID 12 (K): N 126.544 126.544 124.664 1.880 RESID 12 (K): H 8.349 8.349 8.399 -0.050 RESID 13 (P): HA 4.459 4.459 4.350 0.109 RESID 13 (P): C 177.038 177.038 176.837 0.201 RESID 13 (P): CA 62.868 62.868 63.578 -0.710 RESID 13 (P): CB 32.182 32.182 31.676 0.506 RESID 14 (T): N 114.515 114.515 112.094 2.421 RESID 14 (T): HA 4.255 4.255 4.148 0.107 RESID 14 (T): C 174.477 174.477 174.808 -0.331 RESID 14 (T): CA 61.813 61.813 62.132 -0.319 RESID 14 (T): CB 69.675 69.675 69.396 0.279 RESID 14 (T): H 8.234 8.234 7.603 0.631 RESID 15 (Q): N 122.586 122.586 120.349 2.237 RESID 15 (Q): HA 4.346 4.346 4.173 0.173 RESID 15 (Q): C 175.452 175.452 176.071 -0.619 RESID 15 (Q): CA 55.562 55.562 56.058 -0.496 RESID 15 (Q): CB 29.535 29.535 29.356 0.179 RESID 15 (Q): H 8.380 8.380 8.408 -0.028 RESID 16 (Q): N 122.137 122.137 119.440 2.697 RESID 16 (Q): HA 4.260 4.260 4.383 -0.123 RESID 16 (Q): C 175.050 175.050 174.744 0.306 RESID 16 (Q): CA 55.542 55.542 55.699 -0.157 RESID 16 (Q): CB 29.726 29.726 29.204 0.522 RESID 16 (Q): H 8.457 8.457 8.572 -0.115 RESID 17 (A): N 125.292 125.292 123.687 1.605 RESID 17 (A): HA 4.311 4.311 4.439 -0.128 RESID 17 (A): C 176.628 176.628 175.828 0.800 RESID 17 (A): CA 51.712 51.712 52.028 -0.316 RESID 17 (A): CB 19.967 19.967 20.794 -0.827 RESID 17 (A): H 8.323 8.323 8.324 -0.001 RESID 18 (R): N 122.106 122.106 121.268 0.838 RESID 18 (R): HA 4.621 4.621 4.674 -0.053 RESID 18 (R): CA 53.226 53.226 53.928 -0.702 RESID 18 (R): CB 30.775 30.775 31.050 -0.275 RESID 18 (R): H 8.591 8.591 8.583 0.008 RESID 19 (P): HA 4.584 4.584 4.454 0.130 RESID 19 (P): C 176.098 176.098 176.208 -0.110 RESID 19 (P): CA 62.961 62.961 62.500 0.461 RESID 19 (P): CB 32.145 32.145 32.283 -0.138 RESID 20 (T): N 121.694 121.694 113.839 7.855 RESID 20 (T): HA 4.228 4.228 4.346 -0.118 RESID 20 (T): C 172.413 172.413 174.203 -1.790 RESID 20 (T): CA 62.891 62.891 60.255 2.636 RESID 20 (T): CB 71.036 71.036 70.213 0.823 RESID 20 (T): H 9.046 9.046 8.212 0.834 RESID 21 (V): N 127.141 127.141 126.104 1.037 RESID 21 (V): HA 4.547 4.547 4.197 0.350 RESID 21 (V): C 175.345 175.345 174.538 0.807 RESID 21 (V): CA 61.780 61.780 62.118 -0.338 RESID 21 (V): CB 32.259 32.259 31.334 0.925 RESID 21 (V): H 8.572 8.572 8.310 0.262 RESID 22 (I): N 130.341 130.341 127.207 3.134 RESID 22 (I): HA 4.293 4.293 4.462 -0.169 RESID 22 (I): C 173.794 173.794 174.330 -0.536 RESID 22 (I): CA 59.451 59.451 60.853 -1.402 RESID 22 (I): CB 39.664 39.664 42.066 -2.402 RESID 22 (I): H 8.913 8.913 8.297 0.616 RESID 23 (R): N 125.596 125.596 125.663 -0.067 RESID 23 (R): HA 5.509 5.509 5.056 0.453 RESID 23 (R): C 174.125 174.125 174.417 -0.292 RESID 23 (R): CA 54.005 54.005 55.206 -1.201 RESID 23 (R): CB 34.584 34.584 31.894 2.690 RESID 23 (R): H 8.595 8.595 8.902 -0.307 RESID 24 (W): N 123.124 123.124 127.955 -4.831 RESID 24 (W): HA 4.787 4.787 4.900 -0.113 RESID 24 (W): C 177.208 177.208 173.781 3.427 RESID 24 (W): CA 55.974 55.974 56.503 -0.529 RESID 24 (W): CB 32.407 32.407 32.278 0.129 RESID 24 (W): H 9.098 9.098 8.571 0.527 RESID 25 (S): N 123.623 123.623 120.976 2.647 RESID 25 (S): HA 4.827 4.827 4.638 0.189 RESID 25 (S): CA 58.442 58.442 57.113 1.329 RESID 25 (S): CB 63.993 63.993 64.770 -0.777 RESID 25 (S): H 8.837 8.837 7.945 0.892 RESID 26 (E): HA 4.141 4.141 4.418 -0.277 RESID 26 (E): C 175.915 175.915 175.972 -0.057 RESID 26 (E): CA 55.264 55.264 56.834 -1.569 RESID 26 (E): CB 29.284 29.284 30.587 -1.303 RESID 27 (G): N 109.186 109.186 107.876 1.310 RESID 27 (G): C 173.380 173.380 174.713 -1.333 RESID 27 (G): CA 44.632 44.632 45.254 -0.622 RESID 27 (G): H 8.434 8.434 8.798 -0.364 RESID 28 (G): N 106.478 106.478 108.379 -1.901 RESID 28 (G): C 172.572 172.572 175.209 -2.637 RESID 28 (G): CA 43.697 43.697 44.112 -0.415 RESID 28 (G): H 7.948 7.948 7.937 0.011 RESID 29 (K): N 120.742 120.742 118.462 2.280 RESID 29 (K): HA 4.615 4.615 4.525 0.090 RESID 29 (K): C 177.173 177.173 176.872 0.301 RESID 29 (K): CA 57.951 57.951 56.859 1.092 RESID 29 (K): CB 33.835 33.835 33.462 0.373 RESID 29 (K): H 10.077 10.077 8.362 1.715 RESID 30 (E): N 121.578 121.578 117.853 3.725 RESID 30 (E): HA 4.197 4.197 4.387 -0.190 RESID 30 (E): C 173.541 173.541 173.397 0.144 RESID 30 (E): CA 55.980 55.980 55.633 0.347 RESID 30 (E): CB 32.473 32.473 32.145 0.328 RESID 30 (E): H 8.810 8.810 7.775 1.035 RESID 31 (V): N 124.182 124.182 121.719 2.463 RESID 31 (V): HA 4.540 4.540 4.507 0.033 RESID 31 (V): C 173.552 173.552 173.904 -0.352 RESID 31 (V): CA 61.235 61.235 60.313 0.922 RESID 31 (V): CB 35.261 35.261 33.685 1.576 RESID 31 (V): H 7.704 7.704 8.180 -0.476 RESID 32 (F): N 123.930 123.930 124.374 -0.444 RESID 32 (F): HA 5.567 5.567 5.513 0.054 RESID 32 (F): C 174.872 174.872 174.375 0.497 RESID 32 (F): CA 54.985 54.985 56.161 -1.176 RESID 32 (F): CB 44.349 44.349 43.918 0.431 RESID 32 (F): H 8.856 8.856 8.071 0.785 RESID 33 (I): N 116.493 116.493 120.790 -4.297 RESID 33 (I): HA 5.480 5.480 5.445 0.035 RESID 33 (I): C 174.067 174.067 174.134 -0.067 RESID 33 (I): CA 59.509 59.509 59.244 0.265 RESID 33 (I): CB 43.294 43.294 41.787 1.507 RESID 33 (I): H 9.316 9.316 9.055 0.261 RESID 34 (S): N 116.962 116.962 121.793 -4.831 RESID 34 (S): HA 4.496 4.496 4.772 -0.276 RESID 34 (S): C 170.691 170.691 171.801 -1.110 RESID 34 (S): CA 57.343 57.343 56.855 0.488 RESID 34 (S): CB 67.249 67.249 65.119 2.130 RESID 34 (S): H 8.518 8.518 8.581 -0.063 RESID 35 (G): N 106.806 106.806 108.965 -2.159 RESID 35 (G): C 172.451 172.451 172.297 0.154 RESID 35 (G): CA 45.061 45.061 43.451 1.610 RESID 35 (G): H 7.200 7.200 7.051 0.149 RESID 36 (S): N 115.550 115.550 116.690 -1.140 RESID 36 (S): HA 3.388 3.388 4.432 -1.044 RESID 36 (S): C 177.094 177.094 176.965 0.129 RESID 36 (S): CA 60.882 60.882 61.171 -0.289 RESID 36 (S): CB 61.978 61.978 63.630 -1.652 RESID 36 (S): H 8.952 8.952 8.019 0.933 RESID 37 (F): N 118.633 118.633 116.695 1.938 RESID 37 (F): HA 4.461 4.461 4.285 0.176 RESID 37 (F): C 175.254 175.254 175.679 -0.425 RESID 37 (F): CA 56.756 56.756 58.386 -1.630 RESID 37 (F): CB 37.763 37.763 37.839 -0.076 RESID 37 (F): H 6.475 6.475 8.065 -1.590 RESID 38 (N): N 119.885 119.885 116.248 3.637 RESID 38 (N): HA 4.940 4.940 4.696 0.244 RESID 38 (N): C 175.954 175.954 174.951 1.003 RESID 38 (N): CA 51.281 51.281 51.887 -0.606 RESID 38 (N): CB 37.201 37.201 39.788 -2.587 RESID 38 (N): H 6.610 6.610 7.054 -0.444 RESID 39 (N): N 117.264 117.264 118.403 -1.139 RESID 39 (N): HA 4.310 4.310 4.506 -0.196 RESID 39 (N): C 173.171 173.171 174.882 -1.711 RESID 39 (N): CA 54.788 54.788 54.470 0.318 RESID 39 (N): CB 36.994 36.994 37.273 -0.279 RESID 39 (N): H 7.822 7.822 7.793 0.029 RESID 40 (W): N 113.463 113.463 114.543 -1.080 RESID 40 (W): HA 4.001 4.001 4.201 -0.200 RESID 40 (W): C 177.457 177.457 175.569 1.888 RESID 40 (W): CA 57.585 57.585 57.864 -0.279 RESID 40 (W): CB 24.787 24.787 26.230 -1.443 RESID 40 (W): H 8.300 8.300 7.734 0.566 RESID 41 (S): N 113.321 113.321 113.941 -0.620 RESID 41 (S): HA 4.216 4.216 4.619 -0.403 RESID 41 (S): C 174.913 174.913 174.208 0.705 RESID 41 (S): CA 60.460 60.460 58.794 1.665 RESID 41 (S): CB 64.591 64.591 64.530 0.061 RESID 41 (S): H 7.549 7.549 8.524 -0.975 RESID 42 (T): N 112.097 112.097 114.840 -2.743 RESID 42 (T): HA 4.576 4.576 4.352 0.224 RESID 42 (T): C 174.798 174.798 172.278 2.520 RESID 42 (T): CA 59.920 59.920 61.739 -1.819 RESID 42 (T): CB 71.457 71.457 70.212 1.245 RESID 42 (T): H 7.088 7.088 7.719 -0.631 RESID 43 (K): N 122.104 122.104 126.336 -4.232 RESID 43 (K): HA 4.672 4.672 4.481 0.191 RESID 43 (K): C 174.839 174.839 176.139 -1.300 RESID 43 (K): CA 55.293 55.293 55.259 0.034 RESID 43 (K): CB 33.338 33.338 33.345 -0.007 RESID 43 (K): H 8.466 8.466 8.305 0.161 RESID 44 (I): N 128.655 128.655 127.308 1.347 RESID 44 (I): HA 4.628 4.628 4.536 0.092 RESID 44 (I): CA 58.572 58.572 58.280 0.292 RESID 44 (I): CB 40.104 40.104 38.702 1.402 RESID 44 (I): H 9.596 9.596 9.018 0.578 RESID 45 (P): HA 4.305 4.305 4.412 -0.107 RESID 45 (P): C 174.315 174.315 176.066 -1.751 RESID 45 (P): CA 62.731 62.731 62.571 0.160 RESID 45 (P): CB 32.246 32.246 32.319 -0.073 RESID 46 (L): N 122.198 122.198 125.651 -3.453 RESID 46 (L): HA 4.513 4.513 4.557 -0.044 RESID 46 (L): CA 55.553 55.553 54.087 1.466 RESID 46 (L): CB 42.810 42.810 42.828 -0.018 RESID 46 (L): H 8.157 8.157 7.461 0.696 RESID 47 (I): HA 4.350 4.350 3.906 0.444 RESID 47 (I): C 175.903 175.903 175.903 0.000 RESID 47 (I): CA 59.414 59.414 61.637 -2.223 RESID 47 (I): CB 39.396 39.396 38.166 1.230 RESID 48 (K): N 128.033 128.033 128.640 -0.607 RESID 48 (K): HA 3.906 3.906 4.093 -0.187 RESID 48 (K): C 176.252 176.252 175.987 0.265 RESID 48 (K): CA 56.702 56.702 57.353 -0.651 RESID 48 (K): CB 32.596 32.596 32.972 -0.376 RESID 48 (K): H 8.661 8.661 8.428 0.233 RESID 49 (S): N 122.194 122.194 118.617 3.577 RESID 49 (S): HA 4.367 4.367 4.701 -0.334 RESID 49 (S): CA 56.282 56.282 56.465 -0.182 RESID 49 (S): CB 62.849 62.849 64.596 -1.747 RESID 49 (S): H 8.638 8.638 8.212 0.426 RESID 50 (H): HA 4.042 4.042 4.545 -0.503 RESID 50 (H): CA 57.984 57.984 57.570 0.414 RESID 50 (H): CB 27.897 27.897 30.186 -2.289 RESID 51 (N): HA 4.715 4.715 4.542 0.173 RESID 51 (N): C 174.091 174.091 174.013 0.078 RESID 51 (N): CA 53.776 53.776 53.783 -0.007 RESID 51 (N): CB 39.134 39.134 39.343 -0.209 RESID 52 (D): N 119.149 119.149 114.933 4.216 RESID 52 (D): HA 4.962 4.962 4.361 0.601 RESID 52 (D): C 174.069 174.069 174.050 0.019 RESID 52 (D): CA 53.544 53.544 53.210 0.334 RESID 52 (D): CB 43.556 43.556 42.083 1.473 RESID 52 (D): H 8.031 8.031 7.429 0.602 RESID 53 (F): N 118.169 118.169 117.205 0.964 RESID 53 (F): HA 5.150 5.150 4.795 0.355 RESID 53 (F): C 175.583 175.583 176.098 -0.515 RESID 53 (F): CA 57.372 57.372 58.143 -0.771 RESID 53 (F): CB 41.891 41.891 40.365 1.526 RESID 53 (F): H 8.534 8.534 8.144 0.390 RESID 54 (V): N 118.983 118.983 111.963 7.020 RESID 54 (V): HA 5.325 5.325 4.897 0.428 RESID 54 (V): CA 60.134 60.134 59.689 0.445 RESID 54 (V): CB 36.749 36.749 36.306 0.443 RESID 54 (V): H 9.324 9.324 8.059 1.265 RESID 55 (A): HA 4.707 4.707 4.795 -0.088 RESID 55 (A): C 174.786 174.786 175.424 -0.638 RESID 55 (A): CA 50.887 50.887 50.758 0.129 RESID 55 (A): CB 21.688 21.688 22.568 -0.880 RESID 56 (I): N 120.457 120.457 120.506 -0.049 RESID 56 (I): HA 4.552 4.552 4.386 0.166 RESID 56 (I): C 175.419 175.419 174.440 0.979 RESID 56 (I): CA 60.922 60.922 59.789 1.133 RESID 56 (I): CB 38.491 38.491 38.522 -0.031 RESID 56 (I): H 8.239 8.239 8.632 -0.393 RESID 57 (L): N 127.392 127.392 123.060 4.332 RESID 57 (L): HA 4.506 4.506 4.670 -0.164 RESID 57 (L): C 175.108 175.108 174.893 0.215 RESID 57 (L): CA 52.742 52.742 52.485 0.257 RESID 57 (L): CB 45.170 45.170 45.858 -0.688 RESID 57 (L): H 8.828 8.828 7.759 1.069 RESID 58 (D): N 124.255 124.255 122.247 2.008 RESID 58 (D): HA 4.628 4.628 4.702 -0.074 RESID 58 (D): C 175.066 175.066 175.833 -0.767 RESID 58 (D): CA 52.941 52.941 54.856 -1.915 RESID 58 (D): CB 39.707 39.707 40.693 -0.986 RESID 58 (D): H 8.571 8.571 8.376 0.195 RESID 59 (L): N 124.092 124.092 125.269 -1.177 RESID 59 (L): HA 4.535 4.535 4.810 -0.275 RESID 59 (L): CA 50.873 50.873 51.246 -0.373 RESID 59 (L): CB 43.034 43.034 43.538 -0.505 RESID 59 (L): H 7.681 7.681 8.130 -0.449 RESID 60 (P): HA 4.601 4.601 4.497 0.104 RESID 60 (P): C 175.599 175.599 176.061 -0.462 RESID 60 (P): CA 61.482 61.482 62.112 -0.630 RESID 60 (P): CB 32.668 32.668 32.638 0.030 RESID 61 (E): N 119.164 119.164 121.640 -2.476 RESID 61 (E): HA 3.859 3.859 3.941 -0.082 RESID 61 (E): C 176.121 176.121 175.883 0.238 RESID 61 (E): CA 57.458 57.458 57.664 -0.206 RESID 61 (E): CB 30.249 30.249 29.152 1.097 RESID 61 (E): H 8.500 8.500 8.568 -0.068 RESID 62 (G): N 111.529 111.529 115.165 -3.636 RESID 62 (G): C 171.313 171.313 171.661 -0.348 RESID 62 (G): CA 43.469 43.469 45.162 -1.693 RESID 62 (G): H 8.845 8.845 8.331 0.514 RESID 63 (E): N 119.100 119.100 121.948 -2.848 RESID 63 (E): HA 4.782 4.782 4.779 0.003 RESID 63 (E): C 175.530 175.530 174.654 0.876 RESID 63 (E): CA 54.978 54.978 54.637 0.341 RESID 63 (E): CB 31.383 31.383 32.236 -0.853 RESID 63 (E): H 8.015 8.015 8.256 -0.241 RESID 64 (H): N 121.786 121.786 121.454 0.332 RESID 64 (H): HA 4.817 4.817 4.975 -0.158 RESID 64 (H): C 174.358 174.358 173.144 1.214 RESID 64 (H): CA 54.970 54.970 54.265 0.705 RESID 64 (H): CB 34.109 34.109 33.521 0.588 RESID 64 (H): H 8.830 8.830 9.131 -0.301 RESID 65 (Q): N 121.667 121.667 118.164 3.503 RESID 65 (Q): HA 5.761 5.761 4.818 0.943 RESID 65 (Q): C 175.833 175.833 174.567 1.266 RESID 65 (Q): CA 53.833 53.833 55.038 -1.205 RESID 65 (Q): CB 32.265 32.265 31.605 0.660 RESID 65 (Q): H 8.637 8.637 8.936 -0.299 RESID 66 (Y): N 116.908 116.908 120.052 -3.144 RESID 66 (Y): HA 5.175 5.175 5.262 -0.087 RESID 66 (Y): C 171.751 171.751 173.834 -2.083 RESID 66 (Y): CA 56.983 56.983 54.786 2.197 RESID 66 (Y): CB 40.730 40.730 41.744 -1.014 RESID 66 (Y): H 8.894 8.894 7.604 1.290 RESID 67 (K): N 118.307 118.307 118.108 0.199 RESID 67 (K): HA 4.633 4.633 4.958 -0.325 RESID 67 (K): C 173.317 173.317 175.024 -1.707 RESID 67 (K): CA 56.876 56.876 54.885 1.991 RESID 67 (K): CB 37.200 37.200 36.921 0.279 RESID 67 (K): H 8.927 8.927 8.422 0.505 RESID 68 (F): N 118.691 118.691 122.510 -3.819 RESID 68 (F): HA 5.531 5.531 5.246 0.285 RESID 68 (F): C 173.861 173.861 175.498 -1.637 RESID 68 (F): CA 56.948 56.948 56.427 0.521 RESID 68 (F): CB 41.272 41.272 41.060 0.212 RESID 68 (F): H 8.436 8.436 8.294 0.142 RESID 69 (F): N 125.718 125.718 123.676 2.042 RESID 69 (F): HA 4.723 4.723 5.038 -0.315 RESID 69 (F): C 174.574 174.574 173.195 1.379 RESID 69 (F): CA 55.836 55.836 56.758 -0.922 RESID 69 (F): CB 40.156 40.156 40.930 -0.774 RESID 69 (F): H 9.000 9.000 8.530 0.470 RESID 70 (V): N 126.808 126.808 125.197 1.611 RESID 70 (V): HA 4.323 4.323 4.648 -0.325 RESID 70 (V): C 175.641 175.641 175.572 0.069 RESID 70 (V): CA 60.508 60.508 59.548 0.960 RESID 70 (V): CB 33.470 33.470 34.563 -1.093 RESID 70 (V): H 8.688 8.688 7.827 0.861 RESID 71 (D): N 128.747 128.747 125.506 3.241 RESID 71 (D): HA 4.235 4.235 4.227 0.008 RESID 71 (D): C 176.119 176.119 176.445 -0.326 RESID 71 (D): CA 55.649 55.649 54.828 0.821 RESID 71 (D): CB 39.629 39.629 40.049 -0.420 RESID 71 (D): H 8.890 8.890 8.999 -0.109 RESID 72 (G): N 100.856 100.856 104.347 -3.491 RESID 72 (G): C 173.149 173.149 173.069 0.080 RESID 72 (G): CA 45.255 45.255 45.324 -0.069 RESID 72 (G): H 7.437 7.437 8.496 -1.059 RESID 73 (Q): N 117.716 117.716 113.453 4.263 RESID 73 (Q): HA 4.480 4.480 4.353 0.127 RESID 73 (Q): C 173.981 173.981 172.921 1.060 RESID 73 (Q): CA 53.285 53.285 53.009 0.276 RESID 73 (Q): CB 31.910 31.910 30.603 1.307 RESID 73 (Q): H 6.923 6.923 6.302 0.621 RESID 74 (W): N 123.738 123.738 121.121 2.617 RESID 74 (W): HA 5.813 5.813 5.093 0.720 RESID 74 (W): C 177.239 177.239 177.074 0.165 RESID 74 (W): CA 56.788 56.788 57.316 -0.528 RESID 74 (W): CB 29.918 29.918 30.020 -0.102 RESID 74 (W): H 8.836 8.836 8.660 0.176 RESID 75 (V): N 121.900 121.900 121.166 0.734 RESID 75 (V): HA 4.986 4.986 4.774 0.212 RESID 75 (V): C 172.903 172.903 173.940 -1.037 RESID 75 (V): CA 60.625 60.625 59.285 1.340 RESID 75 (V): CB 36.654 36.654 35.733 0.921 RESID 75 (V): H 10.049 10.049 8.710 1.339 RESID 76 (H): N 119.400 119.400 115.901 3.499 RESID 76 (H): HA 5.578 5.578 5.250 0.328 RESID 76 (H): C 173.084 173.084 173.711 -0.627 RESID 76 (H): CA 54.260 54.260 54.358 -0.097 RESID 76 (H): CB 32.807 32.807 32.823 -0.016 RESID 76 (H): H 7.758 7.758 8.078 -0.320 RESID 77 (D): N 121.057 121.057 121.122 -0.065 RESID 77 (D): HA 5.104 5.104 5.151 -0.047 RESID 77 (D): CA 50.464 50.464 50.052 0.412 RESID 77 (D): CB 42.269 42.269 42.357 -0.088 RESID 77 (D): H 10.717 10.717 9.092 1.625 RESID 78 (P): HA 4.535 4.535 4.577 -0.042 RESID 78 (P): C 177.387 177.387 177.355 0.032 RESID 78 (P): CA 63.597 63.597 64.253 -0.656 RESID 78 (P): CB 32.326 32.326 32.410 -0.084 RESID 79 (S): N 116.058 116.058 113.438 2.620 RESID 79 (S): HA 4.477 4.477 4.451 0.026 RESID 79 (S): C 173.819 173.819 174.922 -1.103 RESID 79 (S): CA 59.369 59.369 59.192 0.177 RESID 79 (S): CB 63.875 63.875 63.449 0.426 RESID 79 (S): H 8.853 8.853 8.398 0.455 RESID 80 (E): N 122.620 122.620 120.536 2.084 RESID 80 (E): HA 4.959 4.959 4.662 0.297 RESID 80 (E): CA 53.401 53.401 54.131 -0.730 RESID 80 (E): CB 30.620 30.620 30.200 0.420 RESID 80 (E): H 7.332 7.332 7.439 -0.107 RESID 81 (P): HA 4.439 4.439 4.464 -0.025 RESID 81 (P): C 177.020 177.020 175.858 1.162 RESID 81 (P): CA 63.696 63.696 63.018 0.678 RESID 81 (P): CB 28.219 28.219 30.122 -1.903 RESID 82 (V): N 114.720 114.720 117.185 -2.465 RESID 82 (V): HA 5.467 5.467 4.923 0.544 RESID 82 (V): C 175.787 175.787 174.825 0.962 RESID 82 (V): CA 58.599 58.599 59.632 -1.033 RESID 82 (V): CB 36.758 36.758 33.694 3.064 RESID 82 (V): H 8.221 8.221 8.004 0.217 RESID 83 (V): N 117.999 117.999 122.547 -4.548 RESID 83 (V): HA 4.410 4.410 4.456 -0.046 RESID 83 (V): C 173.384 173.384 174.372 -0.988 RESID 83 (V): CA 59.533 59.533 60.382 -0.849 RESID 83 (V): CB 35.305 35.305 35.398 -0.093 RESID 83 (V): H 8.898 8.898 8.905 -0.007 RESID 84 (T): N 120.469 120.469 123.267 -2.798 RESID 84 (T): HA 4.751 4.751 4.384 0.367 RESID 84 (T): C 174.975 174.975 174.114 0.861 RESID 84 (T): CA 61.446 61.446 62.727 -1.281 RESID 84 (T): CB 68.959 68.959 68.614 0.345 RESID 84 (T): H 8.309 8.309 8.336 -0.027 RESID 85 (S): N 123.544 123.544 121.953 1.591 RESID 85 (S): HA 4.533 4.533 4.230 0.303 RESID 85 (S): CA 57.027 57.027 58.330 -1.303 RESID 85 (S): CB 65.264 65.264 64.734 0.530 RESID 85 (S): H 9.137 9.137 8.397 0.740 RESID 86 (Q): HA 4.092 4.092 4.173 -0.081 RESID 86 (Q): C 176.451 176.451 176.122 0.329 RESID 86 (Q): CA 58.070 58.070 58.004 0.066 RESID 86 (Q): CB 28.135 28.135 28.302 -0.167 RESID 87 (L): N 117.032 117.032 119.332 -2.300 RESID 87 (L): HA 4.259 4.259 4.462 -0.203 RESID 87 (L): C 177.470 177.470 177.384 0.086 RESID 87 (L): CA 54.650 54.650 54.298 0.352 RESID 87 (L): CB 41.676 41.676 40.876 0.800 RESID 87 (L): H 7.692 7.692 7.860 -0.168 RESID 88 (G): N 107.770 107.770 108.590 -0.820 RESID 88 (G): C 174.029 174.029 174.368 -0.339 RESID 88 (G): CA 45.262 45.262 45.758 -0.496 RESID 88 (G): H 7.932 7.932 8.013 -0.081 RESID 89 (T): N 112.596 112.596 113.994 -1.398 RESID 89 (T): HA 4.259 4.259 4.518 -0.259 RESID 89 (T): C 172.837 172.837 174.508 -1.671 RESID 89 (T): CA 60.743 60.743 60.270 0.473 RESID 89 (T): CB 69.845 69.845 69.317 0.528 RESID 89 (T): H 7.148 7.148 7.313 -0.165 RESID 90 (I): N 123.927 123.927 127.780 -3.853 RESID 90 (I): HA 4.410 4.410 4.126 0.284 RESID 90 (I): C 175.007 175.007 175.280 -0.273 RESID 90 (I): CA 60.551 60.551 60.963 -0.412 RESID 90 (I): CB 38.935 38.935 37.005 1.930 RESID 90 (I): H 8.514 8.514 8.713 -0.199 RESID 91 (N): N 123.450 123.450 121.427 2.023 RESID 91 (N): HA 5.287 5.287 4.873 0.414 RESID 91 (N): C 175.916 175.916 173.498 2.418 RESID 91 (N): CA 50.976 50.976 52.036 -1.060 RESID 91 (N): CB 42.176 42.176 41.293 0.883 RESID 91 (N): H 8.497 8.497 8.427 0.070 RESID 92 (N): N 115.675 115.675 117.782 -2.107 RESID 92 (N): HA 5.611 5.611 4.736 0.875 RESID 92 (N): C 173.765 173.765 173.702 0.063 RESID 92 (N): CA 54.812 54.812 53.837 0.975 RESID 92 (N): CB 41.743 41.743 39.070 2.673 RESID 92 (N): H 8.721 8.721 8.445 0.276 RESID 93 (L): N 120.001 120.001 119.519 0.482 RESID 93 (L): HA 5.337 5.337 4.715 0.622 RESID 93 (L): C 175.864 175.864 174.923 0.941 RESID 93 (L): CA 53.522 53.522 54.286 -0.764 RESID 93 (L): CB 47.123 47.123 45.442 1.681 RESID 93 (L): H 7.661 7.661 8.183 -0.522 RESID 94 (I): N 124.682 124.682 124.595 0.087 RESID 94 (I): HA 4.847 4.847 4.531 0.316 RESID 94 (I): C 172.078 172.078 173.122 -1.044 RESID 94 (I): CA 59.351 59.351 60.172 -0.821 RESID 94 (I): CB 42.091 42.091 42.549 -0.458 RESID 94 (I): H 9.282 9.282 9.208 0.074 RESID 95 (H): N 126.782 126.782 126.100 0.682 RESID 95 (H): HA 5.110 5.110 5.140 -0.030 RESID 95 (H): C 174.655 174.655 174.297 0.358 RESID 95 (H): CA 54.334 54.334 54.654 -0.320 RESID 95 (H): CB 31.399 31.399 31.273 0.126 RESID 95 (H): H 8.690 8.690 8.516 0.174 RESID 96 (V): N 128.616 128.616 125.788 2.828 RESID 96 (V): HA 4.115 4.115 4.346 -0.231 RESID 96 (V): C 175.515 175.515 175.527 -0.012 RESID 96 (V): CA 62.502 62.502 61.381 1.121 RESID 96 (V): CB 32.332 32.332 33.391 -1.059 RESID 96 (V): H 9.082 9.082 8.773 0.309 RESID 97 (K): N 128.692 128.692 125.957 2.735 RESID 97 (K): HA 4.550 4.550 4.582 -0.032 RESID 97 (K): C 176.019 176.019 175.596 0.423 RESID 97 (K): CA 55.091 55.091 54.954 0.137 RESID 97 (K): CB 34.588 34.588 35.095 -0.507 RESID 97 (K): H 8.708 8.708 8.352 0.356 RESID 98 (K): N 122.635 122.635 118.976 3.659 RESID 98 (K): HA 4.122 4.122 4.599 -0.477 RESID 98 (K): C 176.947 176.947 176.668 0.279 RESID 98 (K): CA 57.232 57.232 55.587 1.645 RESID 98 (K): CB 32.849 32.849 33.788 -0.939 RESID 98 (K): H 8.717 8.717 8.085 0.632 RESID 99 (S): N 116.737 116.737 116.288 0.449 RESID 99 (S): HA 4.357 4.357 4.736 -0.379 RESID 99 (S): C 174.335 174.335 174.008 0.327 RESID 99 (S): CA 58.240 58.240 57.093 1.147 RESID 99 (S): CB 63.664 63.664 63.278 0.386 RESID 99 (S): H 8.393 8.393 8.823 -0.430 RESID 100 (D): N 122.287 122.287 120.529 1.758 RESID 100 (D): HA 4.526 4.526 4.696 -0.170 RESID 100 (D): C 175.823 175.823 175.585 0.238 RESID 100 (D): CA 54.813 54.813 54.364 0.449 RESID 100 (D): CB 40.938 40.938 41.121 -0.183 RESID 100 (D): H 8.288 8.288 8.252 0.036 RESID 101 (F): N 118.668 118.668 119.369 -0.701 RESID 101 (F): HA 4.575 4.575 4.131 0.444 RESID 101 (F): C 175.279 175.279 176.356 -1.077 RESID 101 (F): CA 57.462 57.462 59.981 -2.519 RESID 101 (F): CB 39.557 39.557 40.289 -0.732 RESID 101 (F): H 7.923 7.923 7.497 0.426 RESID 102 (E): N 122.081 122.081 118.568 3.513 RESID 102 (E): HA 4.180 4.180 4.101 0.079 RESID 102 (E): C 175.388 175.388 176.566 -1.178 RESID 102 (E): CA 56.308 56.308 58.565 -2.257 RESID 102 (E): CB 30.585 30.585 29.460 1.125 RESID 102 (E): H 8.138 8.138 8.731 -0.593 RESID 103 (V): N 120.545 120.545 119.714 0.831 RESID 103 (V): HA 4.024 4.024 4.005 0.019 RESID 103 (V): C 175.359 175.359 175.231 0.128 RESID 103 (V): CA 61.673 61.673 62.410 -0.737 RESID 103 (V): CB 33.098 33.098 32.042 1.056 RESID 103 (V): H 7.934 7.934 7.534 0.400 RESID 104 (F): N 124.359 124.359 124.661 -0.302 RESID 104 (F): HA 4.695 4.695 4.433 0.262 RESID 104 (F): C 174.530 174.530 176.391 -1.861 RESID 104 (F): CA 57.140 57.140 59.041 -1.901 RESID 104 (F): CB 39.964 39.964 39.852 0.112 RESID 104 (F): H 8.340 8.340 8.782 -0.442 N HA C CA CB H RESID 3 (M): -1.146 0.019 0.525 0.488 1.843 0.504 RESID 4 (G): -1.811 ----- 1.489 0.602 ----- 0.185 RESID 5 (I): -0.972 -0.430 1.402 0.273 -1.847 -0.071 RESID 6 (R): -0.196 -0.379 0.002 0.122 -0.101 -0.259 RESID 7 (N): 8.523 -0.413 2.368 2.190 -0.114 -0.231 RESID 8 (S): 5.494 ----- 0.343 0.784 -1.162 -0.116 RESID 9 (D): -1.645 0.009 0.096 0.325 0.036 -0.345 RESID 10 (S): -1.947 -0.105 0.396 0.402 -0.012 0.231 RESID 11 (V): -1.731 -0.111 1.432 -0.660 -1.760 -0.417 RESID 12 (K): 1.880 ----- ----- ----- ----- -0.050 RESID 13 (P): ----- 0.109 0.201 -0.710 0.506 ----- RESID 14 (T): 2.421 0.107 -0.331 -0.319 0.279 0.631 RESID 15 (Q): 2.237 0.173 -0.619 -0.496 0.179 -0.028 RESID 16 (Q): 2.697 -0.123 0.306 -0.157 0.522 -0.115 RESID 17 (A): 1.605 -0.128 0.800 -0.316 -0.827 -0.001 RESID 18 (R): 0.838 -0.053 ----- -0.702 -0.275 0.008 RESID 19 (P): ----- 0.130 -0.110 0.461 -0.138 ----- RESID 20 (T): 7.855 -0.118 -1.790 2.636 0.823 0.834 RESID 21 (V): 1.037 0.350 0.807 -0.338 0.925 0.262 RESID 22 (I): 3.134 -0.169 -0.536 -1.402 -2.402 0.616 RESID 23 (R): -0.067 0.453 -0.292 -1.201 2.690 -0.307 RESID 24 (W): -4.831 -0.113 3.427 -0.529 0.129 0.527 RESID 25 (S): 2.647 0.189 ----- 1.329 -0.777 0.892 RESID 26 (E): ----- -0.277 -0.057 -1.569 -1.303 ----- RESID 27 (G): 1.310 ----- -1.333 -0.622 ----- -0.364 RESID 28 (G): -1.901 ----- -2.637 -0.415 ----- 0.011 RESID 29 (K): 2.280 0.090 0.301 1.092 0.373 1.715 RESID 30 (E): 3.725 -0.190 0.144 0.347 0.328 1.035 RESID 31 (V): 2.463 0.033 -0.352 0.922 1.576 -0.476 RESID 32 (F): -0.444 0.054 0.497 -1.176 0.431 0.785 RESID 33 (I): -4.297 0.035 -0.067 0.265 1.507 0.261 RESID 34 (S): -4.831 -0.276 -1.110 0.488 2.130 -0.063 RESID 35 (G): -2.159 ----- 0.154 1.610 ----- 0.149 RESID 36 (S): -1.140 -1.044 0.129 -0.289 -1.652 0.933 RESID 37 (F): 1.938 0.176 -0.425 -1.630 -0.076 -1.590 RESID 38 (N): 3.637 0.244 1.003 -0.606 -2.587 -0.444 RESID 39 (N): -1.139 -0.196 -1.711 0.318 -0.279 0.029 RESID 40 (W): -1.080 -0.200 1.888 -0.279 -1.443 0.566 RESID 41 (S): -0.620 -0.403 0.705 1.665 0.061 -0.975 RESID 42 (T): -2.743 0.224 2.520 -1.819 1.245 -0.631 RESID 43 (K): -4.232 0.191 -1.300 0.034 -0.007 0.161 RESID 44 (I): 1.347 0.092 ----- 0.292 1.402 0.578 RESID 45 (P): ----- -0.107 -1.751 0.160 -0.073 ----- RESID 46 (L): -3.453 -0.044 ----- 1.466 -0.018 0.696 RESID 47 (I): ----- 0.444 0.000 -2.223 1.230 ----- RESID 48 (K): -0.607 -0.187 0.265 -0.651 -0.376 0.233 RESID 49 (S): 3.577 -0.334 ----- -0.182 -1.747 0.426 RESID 50 (H): ----- -0.503 ----- 0.414 -2.289 ----- RESID 51 (N): ----- 0.173 0.078 -0.007 -0.209 ----- RESID 52 (D): 4.216 0.601 0.019 0.334 1.473 0.602 RESID 53 (F): 0.964 0.355 -0.515 -0.771 1.526 0.390 RESID 54 (V): 7.020 0.428 ----- 0.445 0.443 1.265 RESID 55 (A): ----- -0.088 -0.638 0.129 -0.880 ----- RESID 56 (I): -0.049 0.166 0.979 1.133 -0.031 -0.393 RESID 57 (L): 4.332 -0.164 0.215 0.257 -0.688 1.069 RESID 58 (D): 2.008 -0.074 -0.767 -1.915 -0.986 0.195 RESID 59 (L): -1.177 -0.275 ----- -0.373 -0.505 -0.449 RESID 60 (P): ----- 0.104 -0.462 -0.630 0.030 ----- RESID 61 (E): -2.476 -0.082 0.238 -0.206 1.097 -0.068 RESID 62 (G): -3.636 ----- -0.348 -1.693 ----- 0.514 RESID 63 (E): -2.848 0.003 0.876 0.341 -0.853 -0.241 RESID 64 (H): 0.332 -0.158 1.214 0.705 0.588 -0.301 RESID 65 (Q): 3.503 0.943 1.266 -1.205 0.660 -0.299 RESID 66 (Y): -3.144 -0.087 -2.083 2.197 -1.014 1.290 RESID 67 (K): 0.199 -0.325 -1.707 1.991 0.279 0.505 RESID 68 (F): -3.819 0.285 -1.637 0.521 0.212 0.142 RESID 69 (F): 2.042 -0.315 1.379 -0.922 -0.774 0.470 RESID 70 (V): 1.611 -0.325 0.069 0.960 -1.093 0.861 RESID 71 (D): 3.241 0.008 -0.326 0.821 -0.420 -0.109 RESID 72 (G): -3.491 ----- 0.080 -0.069 ----- -1.059 RESID 73 (Q): 4.263 0.127 1.060 0.276 1.307 0.621 RESID 74 (W): 2.617 0.720 0.165 -0.528 -0.102 0.176 RESID 75 (V): 0.734 0.212 -1.037 1.340 0.921 1.339 RESID 76 (H): 3.499 0.328 -0.627 -0.097 -0.016 -0.320 RESID 77 (D): -0.065 -0.047 ----- 0.412 -0.088 1.625 RESID 78 (P): ----- -0.042 0.032 -0.656 -0.084 ----- RESID 79 (S): 2.620 0.026 -1.103 0.177 0.426 0.455 RESID 80 (E): 2.084 0.297 ----- -0.730 0.420 -0.107 RESID 81 (P): ----- -0.025 1.162 0.678 -1.903 ----- RESID 82 (V): -2.465 0.544 0.962 -1.033 3.064 0.217 RESID 83 (V): -4.548 -0.046 -0.988 -0.849 -0.093 -0.007 RESID 84 (T): -2.798 0.367 0.861 -1.281 0.345 -0.027 RESID 85 (S): 1.591 0.303 ----- -1.303 0.530 0.740 RESID 86 (Q): ----- -0.081 0.329 0.066 -0.167 ----- RESID 87 (L): -2.300 -0.203 0.086 0.352 0.800 -0.168 RESID 88 (G): -0.820 ----- -0.339 -0.496 ----- -0.081 RESID 89 (T): -1.398 -0.259 -1.671 0.473 0.528 -0.165 RESID 90 (I): -3.853 0.284 -0.273 -0.412 1.930 -0.199 RESID 91 (N): 2.023 0.414 2.418 -1.060 0.883 0.070 RESID 92 (N): -2.107 0.875 0.063 0.975 2.673 0.276 RESID 93 (L): 0.482 0.622 0.941 -0.764 1.681 -0.522 RESID 94 (I): 0.087 0.316 -1.044 -0.821 -0.458 0.074 RESID 95 (H): 0.682 -0.030 0.358 -0.320 0.126 0.174 RESID 96 (V): 2.828 -0.231 -0.012 1.121 -1.059 0.309 RESID 97 (K): 2.735 -0.032 0.423 0.137 -0.507 0.356 RESID 98 (K): 3.659 -0.477 0.279 1.645 -0.939 0.632 RESID 99 (S): 0.449 -0.379 0.327 1.147 0.386 -0.430 RESID 100 (D): 1.758 -0.170 0.238 0.449 -0.183 0.036 RESID 101 (F): -0.701 0.444 -1.077 -2.519 -0.732 0.426 RESID 102 (E): 3.513 0.079 -1.178 -2.257 1.125 -0.593 RESID 103 (V): 0.831 0.019 0.128 -0.737 1.056 0.400 RESID 104 (F): -0.302 0.262 -1.861 -1.901 0.112 -0.442 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 91 Average Difference: -0.522 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 107 Average Difference: -0.006 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 91 Average Difference: -0.032 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 102 Average Difference: 0.057 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 95 Average Difference: -0.084 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 91 Average Difference: -0.167 +/- 0.563 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.180 6.429 RESID 2 (A): HA 4.336 4.336 4.746 -0.410 RESID 2 (A): C 177.730 177.730 176.441 1.289 RESID 2 (A): CA 52.590 52.590 52.635 -0.045 RESID 2 (A): CB 19.509 19.509 19.961 -0.452 RESID 2 (A): H 8.252 8.252 8.123 0.129 RESID 3 (M): N 119.597 119.597 120.892 -1.295 RESID 3 (M): HA 4.457 4.457 4.618 -0.161 RESID 3 (M): C 176.640 176.640 175.831 0.809 RESID 3 (M): CA 55.433 55.433 56.332 -0.899 RESID 3 (M): CB 32.141 32.141 34.304 -2.163 RESID 3 (M): H 8.526 8.526 8.444 0.082 RESID 4 (G): N 110.104 110.104 112.629 -2.525 RESID 4 (G): C 173.846 173.846 172.659 1.187 RESID 4 (G): CA 45.289 45.289 44.994 0.295 RESID 4 (G): H 8.388 8.388 8.309 0.079 RESID 5 (I): N 120.177 120.177 122.457 -2.280 RESID 5 (I): HA 4.142 4.142 4.311 -0.169 RESID 5 (I): C 176.245 176.245 174.206 2.039 RESID 5 (I): CA 60.706 60.706 60.934 -0.228 RESID 5 (I): CB 38.686 38.686 39.600 -0.914 RESID 5 (I): H 7.995 7.995 8.055 -0.060 RESID 6 (R): N 125.295 125.295 125.421 -0.126 RESID 6 (R): HA 4.347 4.347 4.770 -0.423 RESID 6 (R): C 174.908 174.908 174.762 0.146 RESID 6 (R): CA 55.812 55.812 55.595 0.217 RESID 6 (R): CB 30.829 30.829 32.172 -1.343 RESID 6 (R): H 8.451 8.451 8.523 -0.072 RESID 7 (N): N 125.979 125.979 118.549 7.430 RESID 7 (N): HA 4.483 4.483 4.951 -0.468 RESID 7 (N): C 175.993 175.993 173.605 2.388 RESID 7 (N): CA 54.699 54.699 53.110 1.589 RESID 7 (N): CB 40.744 40.744 40.015 0.729 RESID 7 (N): H 8.072 8.072 8.442 -0.370 RESID 8 (S): N 120.939 120.939 116.075 4.864 RESID 8 (S): C 174.402 174.402 173.139 1.263 RESID 8 (S): CA 58.678 58.678 57.524 1.154 RESID 8 (S): CB 63.735 63.735 66.095 -2.360 RESID 8 (S): H 8.363 8.363 8.325 0.038 RESID 9 (D): N 122.169 122.169 121.430 0.739 RESID 9 (D): HA 4.612 4.612 4.691 -0.079 RESID 9 (D): C 176.302 176.302 175.572 0.730 RESID 9 (D): CA 54.667 54.667 54.667 0.000 RESID 9 (D): CB 41.092 41.092 41.072 0.020 RESID 9 (D): H 8.334 8.334 8.869 -0.535 RESID 10 (S): N 115.330 115.330 115.558 -0.228 RESID 10 (S): HA 4.408 4.408 4.252 0.156 RESID 10 (S): C 174.338 174.338 173.182 1.156 RESID 10 (S): CA 58.421 58.421 58.873 -0.452 RESID 10 (S): CB 63.749 63.749 62.754 0.995 RESID 10 (S): H 8.130 8.130 8.293 -0.163 RESID 11 (V): N 121.719 121.719 115.426 6.293 RESID 11 (V): HA 4.088 4.088 4.361 -0.273 RESID 11 (V): C 175.837 175.837 174.317 1.520 RESID 11 (V): CA 61.972 61.972 61.867 0.104 RESID 11 (V): CB 32.508 32.508 33.412 -0.904 RESID 11 (V): H 8.040 8.040 7.709 0.331 RESID 12 (K): N 126.544 126.544 125.850 0.694 RESID 12 (K): H 8.349 8.349 8.397 -0.048 RESID 13 (P): HA 4.459 4.459 4.343 0.116 RESID 13 (P): C 177.038 177.038 176.499 0.539 RESID 13 (P): CA 62.868 62.868 64.104 -1.236 RESID 13 (P): CB 32.182 32.182 31.981 0.201 RESID 14 (T): N 114.515 114.515 112.938 1.577 RESID 14 (T): HA 4.255 4.255 4.464 -0.209 RESID 14 (T): C 174.477 174.477 174.153 0.324 RESID 14 (T): CA 61.813 61.813 59.806 2.007 RESID 14 (T): CB 69.675 69.675 69.980 -0.304 RESID 14 (T): H 8.234 8.234 7.507 0.727 RESID 15 (Q): N 122.586 122.586 119.180 3.406 RESID 15 (Q): HA 4.346 4.346 4.219 0.127 RESID 15 (Q): C 175.452 175.452 175.725 -0.273 RESID 15 (Q): CA 55.562 55.562 56.977 -1.415 RESID 15 (Q): CB 29.535 29.535 29.158 0.377 RESID 15 (Q): H 8.380 8.380 8.446 -0.066 RESID 16 (Q): N 122.137 122.137 118.458 3.679 RESID 16 (Q): HA 4.260 4.260 4.475 -0.215 RESID 16 (Q): C 175.050 175.050 174.389 0.661 RESID 16 (Q): CA 55.542 55.542 55.797 -0.255 RESID 16 (Q): CB 29.726 29.726 30.435 -0.709 RESID 16 (Q): H 8.457 8.457 8.455 0.002 RESID 17 (A): N 125.292 125.292 127.972 -2.680 RESID 17 (A): HA 4.311 4.311 4.525 -0.214 RESID 17 (A): C 176.628 176.628 177.315 -0.687 RESID 17 (A): CA 51.712 51.712 51.599 0.113 RESID 17 (A): CB 19.967 19.967 19.809 0.158 RESID 17 (A): H 8.323 8.323 8.406 -0.083 RESID 18 (R): N 122.106 122.106 122.574 -0.468 RESID 18 (R): HA 4.621 4.621 4.476 0.145 RESID 18 (R): CA 53.226 53.226 54.107 -0.881 RESID 18 (R): CB 30.775 30.775 30.172 0.604 RESID 18 (R): H 8.591 8.591 8.661 -0.070 RESID 19 (P): HA 4.584 4.584 4.420 0.164 RESID 19 (P): C 176.098 176.098 176.220 -0.122 RESID 19 (P): CA 62.961 62.961 62.508 0.453 RESID 19 (P): CB 32.145 32.145 32.276 -0.132 RESID 20 (T): N 121.694 121.694 113.960 7.734 RESID 20 (T): HA 4.228 4.228 4.351 -0.123 RESID 20 (T): C 172.413 172.413 174.509 -2.096 RESID 20 (T): CA 62.891 62.891 60.514 2.377 RESID 20 (T): CB 71.036 71.036 70.265 0.771 RESID 20 (T): H 9.046 9.046 8.259 0.787 RESID 21 (V): N 127.141 127.141 126.117 1.024 RESID 21 (V): HA 4.547 4.547 4.189 0.358 RESID 21 (V): C 175.345 175.345 174.752 0.593 RESID 21 (V): CA 61.780 61.780 62.197 -0.417 RESID 21 (V): CB 32.259 32.259 31.892 0.367 RESID 21 (V): H 8.572 8.572 8.273 0.299 RESID 22 (I): N 130.341 130.341 127.859 2.482 RESID 22 (I): HA 4.293 4.293 4.529 -0.236 RESID 22 (I): C 173.794 173.794 174.533 -0.739 RESID 22 (I): CA 59.451 59.451 60.652 -1.201 RESID 22 (I): CB 39.664 39.664 42.512 -2.848 RESID 22 (I): H 8.913 8.913 8.259 0.654 RESID 23 (R): N 125.596 125.596 125.860 -0.264 RESID 23 (R): HA 5.509 5.509 5.108 0.401 RESID 23 (R): C 174.125 174.125 174.543 -0.418 RESID 23 (R): CA 54.005 54.005 55.607 -1.602 RESID 23 (R): CB 34.584 34.584 33.656 0.929 RESID 23 (R): H 8.595 8.595 8.774 -0.179 RESID 24 (W): N 123.124 123.124 128.412 -5.288 RESID 24 (W): HA 4.787 4.787 4.932 -0.145 RESID 24 (W): C 177.208 177.208 173.845 3.363 RESID 24 (W): CA 55.974 55.974 55.890 0.084 RESID 24 (W): CB 32.407 32.407 32.647 -0.240 RESID 24 (W): H 9.098 9.098 9.290 -0.192 RESID 25 (S): N 123.623 123.623 120.746 2.877 RESID 25 (S): HA 4.827 4.827 4.659 0.168 RESID 25 (S): CA 58.442 58.442 56.988 1.454 RESID 25 (S): CB 63.993 63.993 64.460 -0.467 RESID 25 (S): H 8.837 8.837 8.021 0.817 RESID 26 (E): HA 4.141 4.141 4.490 -0.349 RESID 26 (E): C 175.915 175.915 176.544 -0.629 RESID 26 (E): CA 55.264 55.264 56.289 -1.026 RESID 26 (E): CB 29.284 29.284 30.351 -1.067 RESID 27 (G): N 109.186 109.186 108.924 0.262 RESID 27 (G): C 173.380 173.380 174.359 -0.979 RESID 27 (G): CA 44.632 44.632 44.835 -0.203 RESID 27 (G): H 8.434 8.434 8.241 0.193 RESID 28 (G): N 106.478 106.478 107.058 -0.580 RESID 28 (G): C 172.572 172.572 174.675 -2.103 RESID 28 (G): CA 43.697 43.697 43.705 -0.007 RESID 28 (G): H 7.948 7.948 7.914 0.034 RESID 29 (K): N 120.742 120.742 117.488 3.254 RESID 29 (K): HA 4.615 4.615 4.432 0.183 RESID 29 (K): C 177.173 177.173 176.456 0.717 RESID 29 (K): CA 57.951 57.951 56.867 1.084 RESID 29 (K): CB 33.835 33.835 33.487 0.347 RESID 29 (K): H 10.077 10.077 8.480 1.597 RESID 30 (E): N 121.578 121.578 117.827 3.751 RESID 30 (E): HA 4.197 4.197 4.387 -0.190 RESID 30 (E): C 173.541 173.541 173.571 -0.030 RESID 30 (E): CA 55.980 55.980 55.596 0.384 RESID 30 (E): CB 32.473 32.473 31.967 0.506 RESID 30 (E): H 8.810 8.810 7.717 1.093 RESID 31 (V): N 124.182 124.182 122.425 1.757 RESID 31 (V): HA 4.540 4.540 4.798 -0.258 RESID 31 (V): C 173.552 173.552 174.052 -0.500 RESID 31 (V): CA 61.235 61.235 60.176 1.059 RESID 31 (V): CB 35.261 35.261 33.559 1.702 RESID 31 (V): H 7.704 7.704 8.165 -0.461 RESID 32 (F): N 123.930 123.930 124.865 -0.935 RESID 32 (F): HA 5.567 5.567 5.461 0.106 RESID 32 (F): C 174.872 174.872 174.420 0.452 RESID 32 (F): CA 54.985 54.985 56.222 -1.237 RESID 32 (F): CB 44.349 44.349 43.966 0.383 RESID 32 (F): H 8.856 8.856 8.337 0.519 RESID 33 (I): N 116.493 116.493 121.224 -4.731 RESID 33 (I): HA 5.480 5.480 5.635 -0.155 RESID 33 (I): C 174.067 174.067 174.283 -0.216 RESID 33 (I): CA 59.509 59.509 59.139 0.370 RESID 33 (I): CB 43.294 43.294 41.740 1.554 RESID 33 (I): H 9.316 9.316 9.170 0.146 RESID 34 (S): N 116.962 116.962 122.431 -5.469 RESID 34 (S): HA 4.496 4.496 4.847 -0.351 RESID 34 (S): C 170.691 170.691 172.367 -1.676 RESID 34 (S): CA 57.343 57.343 57.428 -0.085 RESID 34 (S): CB 67.249 67.249 66.423 0.826 RESID 34 (S): H 8.518 8.518 8.519 -0.001 RESID 35 (G): N 106.806 106.806 107.915 -1.109 RESID 35 (G): C 172.451 172.451 172.494 -0.043 RESID 35 (G): CA 45.061 45.061 43.157 1.904 RESID 35 (G): H 7.200 7.200 6.897 0.303 RESID 36 (S): N 115.550 115.550 116.676 -1.126 RESID 36 (S): HA 3.388 3.388 4.248 -0.860 RESID 36 (S): C 177.094 177.094 176.923 0.171 RESID 36 (S): CA 60.882 60.882 61.317 -0.435 RESID 36 (S): CB 61.978 61.978 63.500 -1.522 RESID 36 (S): H 8.952 8.952 7.983 0.969 RESID 37 (F): N 118.633 118.633 117.992 0.641 RESID 37 (F): HA 4.461 4.461 4.240 0.221 RESID 37 (F): C 175.254 175.254 175.562 -0.308 RESID 37 (F): CA 56.756 56.756 58.655 -1.899 RESID 37 (F): CB 37.763 37.763 38.077 -0.314 RESID 37 (F): H 6.475 6.475 8.011 -1.536 RESID 38 (N): N 119.885 119.885 114.837 5.048 RESID 38 (N): HA 4.940 4.940 4.698 0.242 RESID 38 (N): C 175.954 175.954 174.904 1.050 RESID 38 (N): CA 51.281 51.281 51.747 -0.466 RESID 38 (N): CB 37.201 37.201 39.037 -1.836 RESID 38 (N): H 6.610 6.610 7.028 -0.418 RESID 39 (N): N 117.264 117.264 118.377 -1.113 RESID 39 (N): HA 4.310 4.310 4.472 -0.162 RESID 39 (N): C 173.171 173.171 174.821 -1.650 RESID 39 (N): CA 54.788 54.788 54.527 0.261 RESID 39 (N): CB 36.994 36.994 37.254 -0.260 RESID 39 (N): H 7.822 7.822 7.802 0.020 RESID 40 (W): N 113.463 113.463 114.352 -0.889 RESID 40 (W): HA 4.001 4.001 4.219 -0.218 RESID 40 (W): C 177.457 177.457 175.236 2.221 RESID 40 (W): CA 57.585 57.585 57.974 -0.390 RESID 40 (W): CB 24.787 24.787 26.171 -1.384 RESID 40 (W): H 8.300 8.300 7.626 0.674 RESID 41 (S): N 113.321 113.321 114.152 -0.831 RESID 41 (S): HA 4.216 4.216 4.586 -0.370 RESID 41 (S): C 174.913 174.913 174.364 0.549 RESID 41 (S): CA 60.460 60.460 58.826 1.634 RESID 41 (S): CB 64.591 64.591 64.318 0.273 RESID 41 (S): H 7.549 7.549 8.402 -0.853 RESID 42 (T): N 112.097 112.097 115.289 -3.192 RESID 42 (T): HA 4.576 4.576 4.405 0.171 RESID 42 (T): C 174.798 174.798 172.374 2.424 RESID 42 (T): CA 59.920 59.920 62.099 -2.179 RESID 42 (T): CB 71.457 71.457 70.726 0.731 RESID 42 (T): H 7.088 7.088 7.744 -0.656 RESID 43 (K): N 122.104 122.104 125.909 -3.805 RESID 43 (K): HA 4.672 4.672 4.923 -0.251 RESID 43 (K): C 174.839 174.839 176.516 -1.677 RESID 43 (K): CA 55.293 55.293 54.373 0.920 RESID 43 (K): CB 33.338 33.338 33.484 -0.146 RESID 43 (K): H 8.466 8.466 8.200 0.266 RESID 44 (I): N 128.655 128.655 127.285 1.370 RESID 44 (I): HA 4.628 4.628 4.541 0.087 RESID 44 (I): CA 58.572 58.572 58.385 0.187 RESID 44 (I): CB 40.104 40.104 38.681 1.423 RESID 44 (I): H 9.596 9.596 9.096 0.500 RESID 45 (P): HA 4.305 4.305 4.436 -0.131 RESID 45 (P): C 174.315 174.315 176.109 -1.794 RESID 45 (P): CA 62.731 62.731 62.589 0.142 RESID 45 (P): CB 32.246 32.246 32.400 -0.154 RESID 46 (L): N 122.198 122.198 124.965 -2.767 RESID 46 (L): HA 4.513 4.513 4.585 -0.072 RESID 46 (L): CA 55.553 55.553 53.875 1.678 RESID 46 (L): CB 42.810 42.810 43.108 -0.298 RESID 46 (L): H 8.157 8.157 7.535 0.622 RESID 47 (I): HA 4.350 4.350 3.922 0.428 RESID 47 (I): C 175.903 175.903 176.206 -0.303 RESID 47 (I): CA 59.414 59.414 61.245 -1.831 RESID 47 (I): CB 39.396 39.396 37.198 2.198 RESID 48 (K): N 128.033 128.033 128.745 -0.712 RESID 48 (K): HA 3.906 3.906 3.919 -0.013 RESID 48 (K): C 176.252 176.252 175.745 0.507 RESID 48 (K): CA 56.702 56.702 56.861 -0.159 RESID 48 (K): CB 32.596 32.596 32.872 -0.276 RESID 48 (K): H 8.661 8.661 8.422 0.239 RESID 49 (S): N 122.194 122.194 119.896 2.298 RESID 49 (S): HA 4.367 4.367 4.728 -0.361 RESID 49 (S): CA 56.282 56.282 56.218 0.064 RESID 49 (S): CB 62.849 62.849 64.761 -1.912 RESID 49 (S): H 8.638 8.638 8.093 0.545 RESID 50 (H): HA 4.042 4.042 4.299 -0.257 RESID 50 (H): CA 57.984 57.984 58.404 -0.420 RESID 50 (H): CB 27.897 27.897 29.931 -2.034 RESID 51 (N): HA 4.715 4.715 4.634 0.081 RESID 51 (N): C 174.091 174.091 174.308 -0.217 RESID 51 (N): CA 53.776 53.776 54.174 -0.398 RESID 51 (N): CB 39.134 39.134 39.169 -0.035 RESID 52 (D): N 119.149 119.149 115.263 3.886 RESID 52 (D): HA 4.962 4.962 4.454 0.508 RESID 52 (D): C 174.069 174.069 173.985 0.084 RESID 52 (D): CA 53.544 53.544 53.361 0.183 RESID 52 (D): CB 43.556 43.556 42.009 1.547 RESID 52 (D): H 8.031 8.031 7.455 0.576 RESID 53 (F): N 118.169 118.169 117.675 0.494 RESID 53 (F): HA 5.150 5.150 4.762 0.388 RESID 53 (F): C 175.583 175.583 176.133 -0.550 RESID 53 (F): CA 57.372 57.372 58.413 -1.041 RESID 53 (F): CB 41.891 41.891 40.241 1.650 RESID 53 (F): H 8.534 8.534 8.786 -0.252 RESID 54 (V): N 118.983 118.983 113.663 5.320 RESID 54 (V): HA 5.325 5.325 4.927 0.398 RESID 54 (V): CA 60.134 60.134 60.016 0.118 RESID 54 (V): CB 36.749 36.749 36.501 0.249 RESID 54 (V): H 9.324 9.324 8.176 1.148 RESID 55 (A): HA 4.707 4.707 4.852 -0.145 RESID 55 (A): C 174.786 174.786 175.556 -0.770 RESID 55 (A): CA 50.887 50.887 50.578 0.310 RESID 55 (A): CB 21.688 21.688 22.537 -0.849 RESID 56 (I): N 120.457 120.457 120.644 -0.187 RESID 56 (I): HA 4.552 4.552 4.387 0.165 RESID 56 (I): C 175.419 175.419 174.475 0.944 RESID 56 (I): CA 60.922 60.922 59.966 0.956 RESID 56 (I): CB 38.491 38.491 38.167 0.324 RESID 56 (I): H 8.239 8.239 8.655 -0.416 RESID 57 (L): N 127.392 127.392 123.717 3.675 RESID 57 (L): HA 4.506 4.506 4.699 -0.193 RESID 57 (L): C 175.108 175.108 175.149 -0.041 RESID 57 (L): CA 52.742 52.742 52.631 0.111 RESID 57 (L): CB 45.170 45.170 46.044 -0.874 RESID 57 (L): H 8.828 8.828 7.885 0.943 RESID 58 (D): N 124.255 124.255 120.659 3.596 RESID 58 (D): HA 4.628 4.628 4.849 -0.221 RESID 58 (D): C 175.066 175.066 175.493 -0.427 RESID 58 (D): CA 52.941 52.941 54.130 -1.189 RESID 58 (D): CB 39.707 39.707 40.777 -1.070 RESID 58 (D): H 8.571 8.571 8.350 0.221 RESID 59 (L): N 124.092 124.092 124.301 -0.209 RESID 59 (L): HA 4.535 4.535 4.725 -0.190 RESID 59 (L): CA 50.873 50.873 51.135 -0.262 RESID 59 (L): CB 43.034 43.034 43.848 -0.814 RESID 59 (L): H 7.681 7.681 8.093 -0.412 RESID 60 (P): HA 4.601 4.601 4.437 0.164 RESID 60 (P): C 175.599 175.599 175.930 -0.331 RESID 60 (P): CA 61.482 61.482 62.078 -0.596 RESID 60 (P): CB 32.668 32.668 32.565 0.103 RESID 61 (E): N 119.164 119.164 121.545 -2.381 RESID 61 (E): HA 3.859 3.859 4.137 -0.278 RESID 61 (E): C 176.121 176.121 175.662 0.459 RESID 61 (E): CA 57.458 57.458 57.215 0.243 RESID 61 (E): CB 30.249 30.249 29.103 1.146 RESID 61 (E): H 8.500 8.500 8.553 -0.053 RESID 62 (G): N 111.529 111.529 114.420 -2.891 RESID 62 (G): C 171.313 171.313 171.288 0.025 RESID 62 (G): CA 43.469 43.469 45.209 -1.740 RESID 62 (G): H 8.845 8.845 7.980 0.865 RESID 63 (E): N 119.100 119.100 121.022 -1.922 RESID 63 (E): HA 4.782 4.782 4.224 0.558 RESID 63 (E): C 175.530 175.530 174.588 0.942 RESID 63 (E): CA 54.978 54.978 54.183 0.795 RESID 63 (E): CB 31.383 31.383 31.658 -0.275 RESID 63 (E): H 8.015 8.015 8.059 -0.043 RESID 64 (H): N 121.786 121.786 121.818 -0.032 RESID 64 (H): HA 4.817 4.817 4.948 -0.131 RESID 64 (H): C 174.358 174.358 173.196 1.162 RESID 64 (H): CA 54.970 54.970 54.168 0.802 RESID 64 (H): CB 34.109 34.109 33.345 0.764 RESID 64 (H): H 8.830 8.830 9.016 -0.186 RESID 65 (Q): N 121.667 121.667 118.340 3.327 RESID 65 (Q): HA 5.761 5.761 4.899 0.862 RESID 65 (Q): C 175.833 175.833 174.717 1.116 RESID 65 (Q): CA 53.833 53.833 55.166 -1.333 RESID 65 (Q): CB 32.265 32.265 31.462 0.803 RESID 65 (Q): H 8.637 8.637 8.914 -0.277 RESID 66 (Y): N 116.908 116.908 120.413 -3.505 RESID 66 (Y): HA 5.175 5.175 5.424 -0.249 RESID 66 (Y): C 171.751 171.751 174.045 -2.294 RESID 66 (Y): CA 56.983 56.983 54.755 2.228 RESID 66 (Y): CB 40.730 40.730 41.697 -0.967 RESID 66 (Y): H 8.894 8.894 7.704 1.190 RESID 67 (K): N 118.307 118.307 117.933 0.374 RESID 67 (K): HA 4.633 4.633 4.840 -0.207 RESID 67 (K): C 173.317 173.317 174.957 -1.640 RESID 67 (K): CA 56.876 56.876 55.133 1.743 RESID 67 (K): CB 37.200 37.200 36.822 0.378 RESID 67 (K): H 8.927 8.927 8.341 0.586 RESID 68 (F): N 118.691 118.691 122.669 -3.978 RESID 68 (F): HA 5.531 5.531 5.200 0.331 RESID 68 (F): C 173.861 173.861 175.264 -1.403 RESID 68 (F): CA 56.948 56.948 56.434 0.514 RESID 68 (F): CB 41.272 41.272 41.060 0.212 RESID 68 (F): H 8.436 8.436 8.372 0.064 RESID 69 (F): N 125.718 125.718 124.475 1.243 RESID 69 (F): HA 4.723 4.723 5.077 -0.354 RESID 69 (F): C 174.574 174.574 173.282 1.292 RESID 69 (F): CA 55.836 55.836 56.427 -0.591 RESID 69 (F): CB 40.156 40.156 40.717 -0.561 RESID 69 (F): H 9.000 9.000 8.908 0.092 RESID 70 (V): N 126.808 126.808 125.271 1.537 RESID 70 (V): HA 4.323 4.323 4.707 -0.384 RESID 70 (V): C 175.641 175.641 175.678 -0.037 RESID 70 (V): CA 60.508 60.508 59.623 0.885 RESID 70 (V): CB 33.470 33.470 34.660 -1.190 RESID 70 (V): H 8.688 8.688 7.719 0.969 RESID 71 (D): N 128.747 128.747 125.028 3.719 RESID 71 (D): HA 4.235 4.235 4.194 0.041 RESID 71 (D): C 176.119 176.119 176.295 -0.176 RESID 71 (D): CA 55.649 55.649 54.721 0.928 RESID 71 (D): CB 39.629 39.629 40.111 -0.482 RESID 71 (D): H 8.890 8.890 9.002 -0.112 RESID 72 (G): N 100.856 100.856 104.049 -3.193 RESID 72 (G): C 173.149 173.149 173.334 -0.185 RESID 72 (G): CA 45.255 45.255 45.359 -0.104 RESID 72 (G): H 7.437 7.437 8.429 -0.992 RESID 73 (Q): N 117.716 117.716 114.350 3.366 RESID 73 (Q): HA 4.480 4.480 4.376 0.104 RESID 73 (Q): C 173.981 173.981 173.083 0.898 RESID 73 (Q): CA 53.285 53.285 53.090 0.195 RESID 73 (Q): CB 31.910 31.910 30.575 1.335 RESID 73 (Q): H 6.923 6.923 6.568 0.355 RESID 74 (W): N 123.738 123.738 121.337 2.401 RESID 74 (W): HA 5.813 5.813 5.175 0.638 RESID 74 (W): C 177.239 177.239 176.781 0.458 RESID 74 (W): CA 56.788 56.788 56.998 -0.210 RESID 74 (W): CB 29.918 29.918 30.330 -0.412 RESID 74 (W): H 8.836 8.836 8.592 0.244 RESID 75 (V): N 121.900 121.900 118.559 3.341 RESID 75 (V): HA 4.986 4.986 4.644 0.342 RESID 75 (V): C 172.903 172.903 173.752 -0.849 RESID 75 (V): CA 60.625 60.625 59.411 1.214 RESID 75 (V): CB 36.654 36.654 35.633 1.022 RESID 75 (V): H 10.049 10.049 8.918 1.131 RESID 76 (H): N 119.400 119.400 115.736 3.664 RESID 76 (H): HA 5.578 5.578 5.289 0.289 RESID 76 (H): C 173.084 173.084 173.426 -0.342 RESID 76 (H): CA 54.260 54.260 54.230 0.030 RESID 76 (H): CB 32.807 32.807 32.967 -0.160 RESID 76 (H): H 7.758 7.758 8.323 -0.565 RESID 77 (D): N 121.057 121.057 122.296 -1.239 RESID 77 (D): HA 5.104 5.104 5.254 -0.150 RESID 77 (D): CA 50.464 50.464 51.676 -1.212 RESID 77 (D): CB 42.269 42.269 42.654 -0.385 RESID 77 (D): H 10.717 10.717 9.040 1.677 RESID 78 (P): HA 4.535 4.535 4.545 -0.010 RESID 78 (P): C 177.387 177.387 177.461 -0.074 RESID 78 (P): CA 63.597 63.597 64.532 -0.935 RESID 78 (P): CB 32.326 32.326 32.619 -0.293 RESID 79 (S): N 116.058 116.058 112.491 3.567 RESID 79 (S): HA 4.477 4.477 4.417 0.060 RESID 79 (S): C 173.819 173.819 174.939 -1.120 RESID 79 (S): CA 59.369 59.369 58.643 0.726 RESID 79 (S): CB 63.875 63.875 63.273 0.602 RESID 79 (S): H 8.853 8.853 8.045 0.808 RESID 80 (E): N 122.620 122.620 120.627 1.993 RESID 80 (E): HA 4.959 4.959 4.704 0.255 RESID 80 (E): CA 53.401 53.401 53.960 -0.559 RESID 80 (E): CB 30.620 30.620 29.912 0.708 RESID 80 (E): H 7.332 7.332 7.522 -0.190 RESID 81 (P): HA 4.439 4.439 4.456 -0.017 RESID 81 (P): C 177.020 177.020 175.757 1.263 RESID 81 (P): CA 63.696 63.696 63.001 0.695 RESID 81 (P): CB 28.219 28.219 30.353 -2.134 RESID 82 (V): N 114.720 114.720 117.434 -2.714 RESID 82 (V): HA 5.467 5.467 4.848 0.619 RESID 82 (V): C 175.787 175.787 174.947 0.840 RESID 82 (V): CA 58.599 58.599 59.929 -1.330 RESID 82 (V): CB 36.758 36.758 33.647 3.111 RESID 82 (V): H 8.221 8.221 7.874 0.347 RESID 83 (V): N 117.999 117.999 122.149 -4.150 RESID 83 (V): HA 4.410 4.410 4.358 0.052 RESID 83 (V): C 173.384 173.384 174.548 -1.164 RESID 83 (V): CA 59.533 59.533 60.101 -0.568 RESID 83 (V): CB 35.305 35.305 36.489 -1.184 RESID 83 (V): H 8.898 8.898 8.830 0.068 RESID 84 (T): N 120.469 120.469 123.346 -2.877 RESID 84 (T): HA 4.751 4.751 4.508 0.243 RESID 84 (T): C 174.975 174.975 174.293 0.682 RESID 84 (T): CA 61.446 61.446 62.887 -1.441 RESID 84 (T): CB 68.959 68.959 68.232 0.727 RESID 84 (T): H 8.309 8.309 8.319 -0.010 RESID 85 (S): N 123.544 123.544 120.815 2.729 RESID 85 (S): HA 4.533 4.533 4.337 0.196 RESID 85 (S): CA 57.027 57.027 59.108 -2.081 RESID 85 (S): CB 65.264 65.264 64.301 0.963 RESID 85 (S): H 9.137 9.137 8.560 0.577 RESID 86 (Q): HA 4.092 4.092 4.078 0.014 RESID 86 (Q): C 176.451 176.451 175.415 1.036 RESID 86 (Q): CA 58.070 58.070 58.400 -0.330 RESID 86 (Q): CB 28.135 28.135 27.726 0.409 RESID 87 (L): N 117.032 117.032 119.185 -2.153 RESID 87 (L): HA 4.259 4.259 4.438 -0.179 RESID 87 (L): C 177.470 177.470 177.443 0.027 RESID 87 (L): CA 54.650 54.650 54.271 0.379 RESID 87 (L): CB 41.676 41.676 40.240 1.436 RESID 87 (L): H 7.692 7.692 7.439 0.253 RESID 88 (G): N 107.770 107.770 107.740 0.030 RESID 88 (G): C 174.029 174.029 173.716 0.313 RESID 88 (G): CA 45.262 45.262 46.038 -0.776 RESID 88 (G): H 7.932 7.932 7.862 0.070 RESID 89 (T): N 112.596 112.596 110.942 1.654 RESID 89 (T): HA 4.259 4.259 4.507 -0.248 RESID 89 (T): C 172.837 172.837 174.256 -1.419 RESID 89 (T): CA 60.743 60.743 59.368 1.375 RESID 89 (T): CB 69.845 69.845 70.894 -1.049 RESID 89 (T): H 7.148 7.148 7.451 -0.303 RESID 90 (I): N 123.927 123.927 125.200 -1.273 RESID 90 (I): HA 4.410 4.410 4.236 0.174 RESID 90 (I): C 175.007 175.007 175.418 -0.411 RESID 90 (I): CA 60.551 60.551 60.918 -0.367 RESID 90 (I): CB 38.935 38.935 37.170 1.765 RESID 90 (I): H 8.514 8.514 8.772 -0.258 RESID 91 (N): N 123.450 123.450 121.358 2.092 RESID 91 (N): HA 5.287 5.287 4.926 0.361 RESID 91 (N): C 175.916 175.916 173.574 2.342 RESID 91 (N): CA 50.976 50.976 51.890 -0.914 RESID 91 (N): CB 42.176 42.176 41.206 0.970 RESID 91 (N): H 8.497 8.497 8.718 -0.221 RESID 92 (N): N 115.675 115.675 117.915 -2.240 RESID 92 (N): HA 5.611 5.611 4.661 0.950 RESID 92 (N): C 173.765 173.765 174.181 -0.416 RESID 92 (N): CA 54.812 54.812 53.733 1.079 RESID 92 (N): CB 41.743 41.743 38.762 2.981 RESID 92 (N): H 8.721 8.721 8.319 0.402 RESID 93 (L): N 120.001 120.001 120.402 -0.401 RESID 93 (L): HA 5.337 5.337 4.648 0.689 RESID 93 (L): C 175.864 175.864 175.252 0.612 RESID 93 (L): CA 53.522 53.522 54.143 -0.621 RESID 93 (L): CB 47.123 47.123 45.707 1.416 RESID 93 (L): H 7.661 7.661 7.876 -0.215 RESID 94 (I): N 124.682 124.682 125.560 -0.878 RESID 94 (I): HA 4.847 4.847 4.661 0.186 RESID 94 (I): C 172.078 172.078 173.513 -1.435 RESID 94 (I): CA 59.351 59.351 60.467 -1.116 RESID 94 (I): CB 42.091 42.091 42.628 -0.537 RESID 94 (I): H 9.282 9.282 9.311 -0.029 RESID 95 (H): N 126.782 126.782 127.607 -0.825 RESID 95 (H): HA 5.110 5.110 5.057 0.053 RESID 95 (H): C 174.655 174.655 173.807 0.848 RESID 95 (H): CA 54.334 54.334 55.084 -0.750 RESID 95 (H): CB 31.399 31.399 30.314 1.085 RESID 95 (H): H 8.690 8.690 8.679 0.011 RESID 96 (V): N 128.616 128.616 125.880 2.736 RESID 96 (V): HA 4.115 4.115 4.265 -0.150 RESID 96 (V): C 175.515 175.515 174.903 0.612 RESID 96 (V): CA 62.502 62.502 62.214 0.288 RESID 96 (V): CB 32.332 32.332 33.153 -0.821 RESID 96 (V): H 9.082 9.082 8.397 0.685 RESID 97 (K): N 128.692 128.692 124.595 4.097 RESID 97 (K): HA 4.550 4.550 4.497 0.053 RESID 97 (K): C 176.019 176.019 174.876 1.143 RESID 97 (K): CA 55.091 55.091 54.121 0.970 RESID 97 (K): CB 34.588 34.588 35.042 -0.454 RESID 97 (K): H 8.708 8.708 8.279 0.429 RESID 98 (K): N 122.635 122.635 120.821 1.814 RESID 98 (K): HA 4.122 4.122 4.457 -0.335 RESID 98 (K): C 176.947 176.947 176.388 0.559 RESID 98 (K): CA 57.232 57.232 56.190 1.042 RESID 98 (K): CB 32.849 32.849 33.136 -0.287 RESID 98 (K): H 8.717 8.717 8.285 0.432 RESID 99 (S): N 116.737 116.737 115.100 1.637 RESID 99 (S): HA 4.357 4.357 4.811 -0.454 RESID 99 (S): C 174.335 174.335 174.357 -0.022 RESID 99 (S): CA 58.240 58.240 58.656 -0.416 RESID 99 (S): CB 63.664 63.664 63.372 0.292 RESID 99 (S): H 8.393 8.393 8.643 -0.250 RESID 100 (D): N 122.287 122.287 121.066 1.221 RESID 100 (D): HA 4.526 4.526 4.761 -0.235 RESID 100 (D): C 175.823 175.823 177.687 -1.864 RESID 100 (D): CA 54.813 54.813 54.128 0.685 RESID 100 (D): CB 40.938 40.938 41.305 -0.367 RESID 100 (D): H 8.288 8.288 8.627 -0.339 RESID 101 (F): N 118.668 118.668 119.258 -0.590 RESID 101 (F): HA 4.575 4.575 4.469 0.106 RESID 101 (F): C 175.279 175.279 175.626 -0.347 RESID 101 (F): CA 57.462 57.462 59.504 -2.042 RESID 101 (F): CB 39.557 39.557 38.253 1.304 RESID 101 (F): H 7.923 7.923 8.204 -0.281 RESID 102 (E): N 122.081 122.081 118.008 4.073 RESID 102 (E): HA 4.180 4.180 3.550 0.630 RESID 102 (E): C 175.388 175.388 176.626 -1.238 RESID 102 (E): CA 56.308 56.308 57.243 -0.935 RESID 102 (E): CB 30.585 30.585 29.020 1.565 RESID 102 (E): H 8.138 8.138 7.778 0.360 RESID 103 (V): N 120.545 120.545 120.740 -0.195 RESID 103 (V): HA 4.024 4.024 3.897 0.127 RESID 103 (V): C 175.359 175.359 175.886 -0.527 RESID 103 (V): CA 61.673 61.673 62.399 -0.726 RESID 103 (V): CB 33.098 33.098 31.904 1.194 RESID 103 (V): H 7.934 7.934 7.229 0.705 RESID 104 (F): N 124.359 124.359 124.989 -0.630 RESID 104 (F): HA 4.695 4.695 4.601 0.094 RESID 104 (F): C 174.530 174.530 175.695 -1.165 RESID 104 (F): CA 57.140 57.140 57.693 -0.553 RESID 104 (F): CB 39.964 39.964 39.382 0.582 RESID 104 (F): H 8.340 8.340 8.547 -0.207 N HA C CA CB H RESID 3 (M): -1.295 -0.161 0.809 -0.899 -2.163 0.082 RESID 4 (G): -2.525 ----- 1.187 0.295 ----- 0.079 RESID 5 (I): -2.280 -0.169 2.039 -0.228 -0.914 -0.060 RESID 6 (R): -0.126 -0.423 0.146 0.217 -1.343 -0.072 RESID 7 (N): 7.430 -0.468 2.388 1.589 0.729 -0.370 RESID 8 (S): 4.864 ----- 1.263 1.154 -2.360 0.038 RESID 9 (D): 0.739 -0.079 0.730 0.000 0.020 -0.535 RESID 10 (S): -0.228 0.156 1.156 -0.452 0.995 -0.163 RESID 11 (V): 6.293 -0.273 1.520 0.104 -0.904 0.331 RESID 12 (K): 0.694 ----- ----- ----- ----- -0.048 RESID 13 (P): ----- 0.116 0.539 -1.236 0.201 ----- RESID 14 (T): 1.577 -0.209 0.324 2.007 -0.304 0.727 RESID 15 (Q): 3.406 0.127 -0.273 -1.415 0.377 -0.066 RESID 16 (Q): 3.679 -0.215 0.661 -0.255 -0.709 0.002 RESID 17 (A): -2.680 -0.214 -0.687 0.113 0.158 -0.083 RESID 18 (R): -0.468 0.145 ----- -0.881 0.604 -0.070 RESID 19 (P): ----- 0.164 -0.122 0.453 -0.132 ----- RESID 20 (T): 7.734 -0.123 -2.096 2.377 0.771 0.787 RESID 21 (V): 1.024 0.358 0.593 -0.417 0.367 0.299 RESID 22 (I): 2.482 -0.236 -0.739 -1.201 -2.848 0.654 RESID 23 (R): -0.264 0.401 -0.418 -1.602 0.929 -0.179 RESID 24 (W): -5.288 -0.145 3.363 0.084 -0.240 -0.192 RESID 25 (S): 2.877 0.168 ----- 1.454 -0.467 0.817 RESID 26 (E): ----- -0.349 -0.629 -1.026 -1.067 ----- RESID 27 (G): 0.262 ----- -0.979 -0.203 ----- 0.193 RESID 28 (G): -0.580 ----- -2.103 -0.007 ----- 0.034 RESID 29 (K): 3.254 0.183 0.717 1.084 0.347 1.597 RESID 30 (E): 3.751 -0.190 -0.030 0.384 0.506 1.093 RESID 31 (V): 1.757 -0.258 -0.500 1.059 1.702 -0.461 RESID 32 (F): -0.935 0.106 0.452 -1.237 0.383 0.519 RESID 33 (I): -4.731 -0.155 -0.216 0.370 1.554 0.146 RESID 34 (S): -5.469 -0.351 -1.676 -0.085 0.826 -0.001 RESID 35 (G): -1.109 ----- -0.043 1.904 ----- 0.303 RESID 36 (S): -1.126 -0.860 0.171 -0.435 -1.522 0.969 RESID 37 (F): 0.641 0.221 -0.308 -1.899 -0.314 -1.536 RESID 38 (N): 5.048 0.242 1.050 -0.466 -1.836 -0.418 RESID 39 (N): -1.113 -0.162 -1.650 0.261 -0.260 0.020 RESID 40 (W): -0.889 -0.218 2.221 -0.390 -1.384 0.674 RESID 41 (S): -0.831 -0.370 0.549 1.634 0.273 -0.853 RESID 42 (T): -3.192 0.171 2.424 -2.179 0.731 -0.656 RESID 43 (K): -3.805 -0.251 -1.677 0.920 -0.146 0.266 RESID 44 (I): 1.370 0.087 ----- 0.187 1.423 0.500 RESID 45 (P): ----- -0.131 -1.794 0.142 -0.154 ----- RESID 46 (L): -2.767 -0.072 ----- 1.678 -0.298 0.622 RESID 47 (I): ----- 0.428 -0.303 -1.831 2.198 ----- RESID 48 (K): -0.712 -0.013 0.507 -0.159 -0.276 0.239 RESID 49 (S): 2.298 -0.361 ----- 0.064 -1.912 0.545 RESID 50 (H): ----- -0.257 ----- -0.420 -2.034 ----- RESID 51 (N): ----- 0.081 -0.217 -0.398 -0.035 ----- RESID 52 (D): 3.886 0.508 0.084 0.183 1.547 0.576 RESID 53 (F): 0.494 0.388 -0.550 -1.041 1.650 -0.252 RESID 54 (V): 5.320 0.398 ----- 0.118 0.249 1.148 RESID 55 (A): ----- -0.145 -0.770 0.310 -0.849 ----- RESID 56 (I): -0.187 0.165 0.944 0.956 0.324 -0.416 RESID 57 (L): 3.675 -0.193 -0.041 0.111 -0.874 0.943 RESID 58 (D): 3.596 -0.221 -0.427 -1.189 -1.070 0.221 RESID 59 (L): -0.209 -0.190 ----- -0.262 -0.814 -0.412 RESID 60 (P): ----- 0.164 -0.331 -0.596 0.103 ----- RESID 61 (E): -2.381 -0.278 0.459 0.243 1.146 -0.053 RESID 62 (G): -2.891 ----- 0.025 -1.740 ----- 0.865 RESID 63 (E): -1.922 0.558 0.942 0.795 -0.275 -0.043 RESID 64 (H): -0.032 -0.131 1.162 0.802 0.764 -0.186 RESID 65 (Q): 3.327 0.862 1.116 -1.333 0.803 -0.277 RESID 66 (Y): -3.505 -0.249 -2.294 2.228 -0.967 1.190 RESID 67 (K): 0.374 -0.207 -1.640 1.743 0.378 0.586 RESID 68 (F): -3.978 0.331 -1.403 0.514 0.212 0.064 RESID 69 (F): 1.243 -0.354 1.292 -0.591 -0.561 0.092 RESID 70 (V): 1.537 -0.384 -0.037 0.885 -1.190 0.969 RESID 71 (D): 3.719 0.041 -0.176 0.928 -0.482 -0.112 RESID 72 (G): -3.193 ----- -0.185 -0.104 ----- -0.992 RESID 73 (Q): 3.366 0.104 0.898 0.195 1.335 0.355 RESID 74 (W): 2.401 0.638 0.458 -0.210 -0.412 0.244 RESID 75 (V): 3.341 0.342 -0.849 1.214 1.022 1.131 RESID 76 (H): 3.664 0.289 -0.342 0.030 -0.160 -0.565 RESID 77 (D): -1.239 -0.150 ----- -1.212 -0.385 1.677 RESID 78 (P): ----- -0.010 -0.074 -0.935 -0.293 ----- RESID 79 (S): 3.567 0.060 -1.120 0.726 0.602 0.808 RESID 80 (E): 1.993 0.255 ----- -0.559 0.708 -0.190 RESID 81 (P): ----- -0.017 1.263 0.695 -2.134 ----- RESID 82 (V): -2.714 0.619 0.840 -1.330 3.111 0.347 RESID 83 (V): -4.150 0.052 -1.164 -0.568 -1.184 0.068 RESID 84 (T): -2.877 0.243 0.682 -1.441 0.727 -0.010 RESID 85 (S): 2.729 0.196 ----- -2.081 0.963 0.577 RESID 86 (Q): ----- 0.014 1.036 -0.330 0.409 ----- RESID 87 (L): -2.153 -0.179 0.027 0.379 1.436 0.253 RESID 88 (G): 0.030 ----- 0.313 -0.776 ----- 0.070 RESID 89 (T): 1.654 -0.248 -1.419 1.375 -1.049 -0.303 RESID 90 (I): -1.273 0.174 -0.411 -0.367 1.765 -0.258 RESID 91 (N): 2.092 0.361 2.342 -0.914 0.970 -0.221 RESID 92 (N): -2.240 0.950 -0.416 1.079 2.981 0.402 RESID 93 (L): -0.401 0.689 0.612 -0.621 1.416 -0.215 RESID 94 (I): -0.878 0.186 -1.435 -1.116 -0.537 -0.029 RESID 95 (H): -0.825 0.053 0.848 -0.750 1.085 0.011 RESID 96 (V): 2.736 -0.150 0.612 0.288 -0.821 0.685 RESID 97 (K): 4.097 0.053 1.143 0.970 -0.454 0.429 RESID 98 (K): 1.814 -0.335 0.559 1.042 -0.287 0.432 RESID 99 (S): 1.637 -0.454 -0.022 -0.416 0.292 -0.250 RESID 100 (D): 1.221 -0.235 -1.864 0.685 -0.367 -0.339 RESID 101 (F): -0.590 0.106 -0.347 -2.042 1.304 -0.281 RESID 102 (E): 4.073 0.630 -1.238 -0.935 1.565 0.360 RESID 103 (V): -0.195 0.127 -0.527 -0.726 1.194 0.705 RESID 104 (F): -0.630 0.094 -1.165 -0.553 0.582 -0.207 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 91 Average Difference: -0.597 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 107 Average Difference: 0.003 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 91 Average Difference: -0.077 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 102 Average Difference: 0.060 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 95 Average Difference: -0.068 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 91 Average Difference: -0.170 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.684 6.925 RESID 2 (A): HA 4.336 4.336 5.079 -0.743 RESID 2 (A): C 177.730 177.730 177.689 0.041 RESID 2 (A): CA 52.590 52.590 53.037 -0.447 RESID 2 (A): CB 19.509 19.509 19.500 0.009 RESID 2 (A): H 8.252 8.252 9.694 -1.442 RESID 3 (M): N 119.597 119.597 116.682 2.915 RESID 3 (M): HA 4.457 4.457 5.229 -0.772 RESID 3 (M): C 176.640 176.640 175.670 0.970 RESID 3 (M): CA 55.433 55.433 55.181 0.252 RESID 3 (M): CB 32.141 32.141 35.094 -2.953 RESID 3 (M): H 8.526 8.526 9.575 -1.049 RESID 4 (G): N 110.104 110.104 109.078 1.026 RESID 4 (G): C 173.846 173.846 173.274 0.572 RESID 4 (G): CA 45.289 45.289 44.943 0.346 RESID 4 (G): H 8.388 8.388 8.966 -0.578 RESID 5 (I): N 120.177 120.177 119.897 0.280 RESID 5 (I): HA 4.142 4.142 4.540 -0.398 RESID 5 (I): C 176.245 176.245 176.732 -0.487 RESID 5 (I): CA 60.706 60.706 61.273 -0.567 RESID 5 (I): CB 38.686 38.686 38.577 0.110 RESID 5 (I): H 7.995 7.995 8.260 -0.265 RESID 6 (R): N 125.295 125.295 121.842 3.453 RESID 6 (R): HA 4.347 4.347 4.221 0.127 RESID 6 (R): C 174.908 174.908 175.747 -0.839 RESID 6 (R): CA 55.812 55.812 56.659 -0.847 RESID 6 (R): CB 30.829 30.829 30.145 0.684 RESID 6 (R): H 8.451 8.451 8.111 0.340 RESID 7 (N): N 125.979 125.979 117.716 8.263 RESID 7 (N): HA 4.483 4.483 4.762 -0.279 RESID 7 (N): C 175.993 175.993 174.484 1.509 RESID 7 (N): CA 54.699 54.699 52.431 2.268 RESID 7 (N): CB 40.744 40.744 40.086 0.658 RESID 7 (N): H 8.072 8.072 8.254 -0.182 RESID 8 (S): N 120.939 120.939 114.223 6.716 RESID 8 (S): C 174.402 174.402 173.925 0.477 RESID 8 (S): CA 58.678 58.678 59.630 -0.952 RESID 8 (S): CB 63.735 63.735 62.098 1.637 RESID 8 (S): H 8.363 8.363 8.758 -0.395 RESID 9 (D): N 122.169 122.169 119.175 2.994 RESID 9 (D): HA 4.612 4.612 4.591 0.021 RESID 9 (D): C 176.302 176.302 176.990 -0.688 RESID 9 (D): CA 54.667 54.667 54.334 0.333 RESID 9 (D): CB 41.092 41.092 41.220 -0.128 RESID 9 (D): H 8.334 8.334 8.378 -0.044 RESID 10 (S): N 115.330 115.330 115.769 -0.439 RESID 10 (S): HA 4.408 4.408 4.372 0.036 RESID 10 (S): C 174.338 174.338 173.962 0.376 RESID 10 (S): CA 58.421 58.421 58.146 0.275 RESID 10 (S): CB 63.749 63.749 64.036 -0.287 RESID 10 (S): H 8.130 8.130 8.069 0.061 RESID 11 (V): N 121.719 121.719 116.259 5.460 RESID 11 (V): HA 4.088 4.088 4.272 -0.184 RESID 11 (V): C 175.837 175.837 174.810 1.027 RESID 11 (V): CA 61.972 61.972 61.496 0.476 RESID 11 (V): CB 32.508 32.508 31.991 0.517 RESID 11 (V): H 8.040 8.040 8.149 -0.109 RESID 12 (K): N 126.544 126.544 128.683 -2.139 RESID 12 (K): H 8.349 8.349 8.390 -0.041 RESID 13 (P): HA 4.459 4.459 4.357 0.102 RESID 13 (P): C 177.038 177.038 176.739 0.299 RESID 13 (P): CA 62.868 62.868 63.851 -0.983 RESID 13 (P): CB 32.182 32.182 31.990 0.192 RESID 14 (T): N 114.515 114.515 111.090 3.425 RESID 14 (T): HA 4.255 4.255 4.470 -0.215 RESID 14 (T): C 174.477 174.477 173.356 1.121 RESID 14 (T): CA 61.813 61.813 61.984 -0.171 RESID 14 (T): CB 69.675 69.675 69.587 0.088 RESID 14 (T): H 8.234 8.234 7.648 0.586 RESID 15 (Q): N 122.586 122.586 124.206 -1.620 RESID 15 (Q): HA 4.346 4.346 4.553 -0.207 RESID 15 (Q): C 175.452 175.452 175.284 0.168 RESID 15 (Q): CA 55.562 55.562 55.814 -0.252 RESID 15 (Q): CB 29.535 29.535 30.393 -0.858 RESID 15 (Q): H 8.380 8.380 8.437 -0.057 RESID 16 (Q): N 122.137 122.137 125.113 -2.976 RESID 16 (Q): HA 4.260 4.260 4.589 -0.329 RESID 16 (Q): C 175.050 175.050 174.076 0.974 RESID 16 (Q): CA 55.542 55.542 55.767 -0.224 RESID 16 (Q): CB 29.726 29.726 30.462 -0.736 RESID 16 (Q): H 8.457 8.457 8.586 -0.129 RESID 17 (A): N 125.292 125.292 123.829 1.463 RESID 17 (A): HA 4.311 4.311 4.478 -0.167 RESID 17 (A): C 176.628 176.628 175.913 0.715 RESID 17 (A): CA 51.712 51.712 52.099 -0.387 RESID 17 (A): CB 19.967 19.967 20.735 -0.768 RESID 17 (A): H 8.323 8.323 8.331 -0.008 RESID 18 (R): N 122.106 122.106 120.853 1.253 RESID 18 (R): HA 4.621 4.621 4.702 -0.081 RESID 18 (R): CA 53.226 53.226 53.495 -0.269 RESID 18 (R): CB 30.775 30.775 30.809 -0.034 RESID 18 (R): H 8.591 8.591 8.666 -0.075 RESID 19 (P): HA 4.584 4.584 4.489 0.095 RESID 19 (P): C 176.098 176.098 176.236 -0.138 RESID 19 (P): CA 62.961 62.961 62.560 0.401 RESID 19 (P): CB 32.145 32.145 32.354 -0.209 RESID 20 (T): N 121.694 121.694 113.440 8.254 RESID 20 (T): HA 4.228 4.228 4.384 -0.156 RESID 20 (T): C 172.413 172.413 174.227 -1.814 RESID 20 (T): CA 62.891 62.891 59.690 3.201 RESID 20 (T): CB 71.036 71.036 70.085 0.951 RESID 20 (T): H 9.046 9.046 8.105 0.941 RESID 21 (V): N 127.141 127.141 124.636 2.505 RESID 21 (V): HA 4.547 4.547 4.167 0.380 RESID 21 (V): C 175.345 175.345 174.518 0.827 RESID 21 (V): CA 61.780 61.780 62.261 -0.482 RESID 21 (V): CB 32.259 32.259 31.474 0.785 RESID 21 (V): H 8.572 8.572 8.361 0.211 RESID 22 (I): N 130.341 130.341 127.268 3.073 RESID 22 (I): HA 4.293 4.293 4.537 -0.244 RESID 22 (I): C 173.794 173.794 174.253 -0.459 RESID 22 (I): CA 59.451 59.451 60.835 -1.384 RESID 22 (I): CB 39.664 39.664 42.454 -2.790 RESID 22 (I): H 8.913 8.913 8.112 0.801 RESID 23 (R): N 125.596 125.596 126.710 -1.114 RESID 23 (R): HA 5.509 5.509 5.139 0.370 RESID 23 (R): C 174.125 174.125 174.594 -0.469 RESID 23 (R): CA 54.005 54.005 55.703 -1.698 RESID 23 (R): CB 34.584 34.584 33.658 0.926 RESID 23 (R): H 8.595 8.595 8.908 -0.313 RESID 24 (W): N 123.124 123.124 126.751 -3.627 RESID 24 (W): HA 4.787 4.787 4.843 -0.056 RESID 24 (W): C 177.208 177.208 173.569 3.639 RESID 24 (W): CA 55.974 55.974 56.040 -0.066 RESID 24 (W): CB 32.407 32.407 32.529 -0.122 RESID 24 (W): H 9.098 9.098 9.100 -0.002 RESID 25 (S): N 123.623 123.623 120.448 3.175 RESID 25 (S): HA 4.827 4.827 4.698 0.129 RESID 25 (S): CA 58.442 58.442 57.150 1.292 RESID 25 (S): CB 63.993 63.993 64.625 -0.632 RESID 25 (S): H 8.837 8.837 7.915 0.922 RESID 26 (E): HA 4.141 4.141 4.398 -0.257 RESID 26 (E): C 175.915 175.915 176.147 -0.232 RESID 26 (E): CA 55.264 55.264 56.543 -1.279 RESID 26 (E): CB 29.284 29.284 30.366 -1.082 RESID 27 (G): N 109.186 109.186 109.219 -0.033 RESID 27 (G): C 173.380 173.380 173.938 -0.558 RESID 27 (G): CA 44.632 44.632 44.940 -0.308 RESID 27 (G): H 8.434 8.434 8.337 0.097 RESID 28 (G): N 106.478 106.478 107.371 -0.893 RESID 28 (G): C 172.572 172.572 174.945 -2.373 RESID 28 (G): CA 43.697 43.697 44.068 -0.371 RESID 28 (G): H 7.948 7.948 7.850 0.098 RESID 29 (K): N 120.742 120.742 117.854 2.888 RESID 29 (K): HA 4.615 4.615 4.493 0.122 RESID 29 (K): C 177.173 177.173 175.952 1.221 RESID 29 (K): CA 57.951 57.951 56.889 1.062 RESID 29 (K): CB 33.835 33.835 33.459 0.376 RESID 29 (K): H 10.077 10.077 8.267 1.810 RESID 30 (E): N 121.578 121.578 117.787 3.791 RESID 30 (E): HA 4.197 4.197 4.443 -0.246 RESID 30 (E): C 173.541 173.541 173.786 -0.245 RESID 30 (E): CA 55.980 55.980 55.320 0.660 RESID 30 (E): CB 32.473 32.473 32.187 0.286 RESID 30 (E): H 8.810 8.810 7.800 1.010 RESID 31 (V): N 124.182 124.182 122.346 1.836 RESID 31 (V): HA 4.540 4.540 4.699 -0.159 RESID 31 (V): C 173.552 173.552 174.212 -0.660 RESID 31 (V): CA 61.235 61.235 60.243 0.992 RESID 31 (V): CB 35.261 35.261 33.099 2.162 RESID 31 (V): H 7.704 7.704 8.317 -0.613 RESID 32 (F): N 123.930 123.930 124.593 -0.663 RESID 32 (F): HA 5.567 5.567 5.403 0.164 RESID 32 (F): C 174.872 174.872 174.376 0.496 RESID 32 (F): CA 54.985 54.985 56.460 -1.475 RESID 32 (F): CB 44.349 44.349 44.030 0.319 RESID 32 (F): H 8.856 8.856 8.221 0.635 RESID 33 (I): N 116.493 116.493 121.072 -4.579 RESID 33 (I): HA 5.480 5.480 5.557 -0.077 RESID 33 (I): C 174.067 174.067 174.099 -0.032 RESID 33 (I): CA 59.509 59.509 59.206 0.303 RESID 33 (I): CB 43.294 43.294 41.871 1.423 RESID 33 (I): H 9.316 9.316 9.177 0.139 RESID 34 (S): N 116.962 116.962 121.856 -4.894 RESID 34 (S): HA 4.496 4.496 4.787 -0.291 RESID 34 (S): C 170.691 170.691 171.849 -1.158 RESID 34 (S): CA 57.343 57.343 56.857 0.486 RESID 34 (S): CB 67.249 67.249 65.123 2.126 RESID 34 (S): H 8.518 8.518 8.653 -0.135 RESID 35 (G): N 106.806 106.806 109.024 -2.218 RESID 35 (G): C 172.451 172.451 172.285 0.166 RESID 35 (G): CA 45.061 45.061 43.362 1.698 RESID 35 (G): H 7.200 7.200 7.149 0.051 RESID 36 (S): N 115.550 115.550 116.124 -0.574 RESID 36 (S): HA 3.388 3.388 4.293 -0.905 RESID 36 (S): C 177.094 177.094 176.972 0.122 RESID 36 (S): CA 60.882 60.882 60.760 0.122 RESID 36 (S): CB 61.978 61.978 63.498 -1.520 RESID 36 (S): H 8.952 8.952 7.866 1.086 RESID 37 (F): N 118.633 118.633 117.870 0.763 RESID 37 (F): HA 4.461 4.461 4.269 0.192 RESID 37 (F): C 175.254 175.254 175.453 -0.199 RESID 37 (F): CA 56.756 56.756 58.212 -1.456 RESID 37 (F): CB 37.763 37.763 38.042 -0.279 RESID 37 (F): H 6.475 6.475 7.997 -1.522 RESID 38 (N): N 119.885 119.885 116.202 3.683 RESID 38 (N): HA 4.940 4.940 4.679 0.261 RESID 38 (N): C 175.954 175.954 174.938 1.016 RESID 38 (N): CA 51.281 51.281 51.794 -0.513 RESID 38 (N): CB 37.201 37.201 39.729 -2.528 RESID 38 (N): H 6.610 6.610 6.986 -0.376 RESID 39 (N): N 117.264 117.264 118.433 -1.169 RESID 39 (N): HA 4.310 4.310 4.480 -0.170 RESID 39 (N): C 173.171 173.171 174.885 -1.714 RESID 39 (N): CA 54.788 54.788 54.464 0.324 RESID 39 (N): CB 36.994 36.994 37.224 -0.230 RESID 39 (N): H 7.822 7.822 7.823 -0.001 RESID 40 (W): N 113.463 113.463 113.989 -0.526 RESID 40 (W): HA 4.001 4.001 4.172 -0.171 RESID 40 (W): C 177.457 177.457 176.536 0.921 RESID 40 (W): CA 57.585 57.585 57.816 -0.231 RESID 40 (W): CB 24.787 24.787 26.447 -1.660 RESID 40 (W): H 8.300 8.300 7.691 0.609 RESID 41 (S): N 113.321 113.321 114.584 -1.263 RESID 41 (S): HA 4.216 4.216 4.614 -0.398 RESID 41 (S): C 174.913 174.913 174.313 0.600 RESID 41 (S): CA 60.460 60.460 58.843 1.617 RESID 41 (S): CB 64.591 64.591 64.085 0.506 RESID 41 (S): H 7.549 7.549 8.384 -0.835 RESID 42 (T): N 112.097 112.097 115.149 -3.052 RESID 42 (T): HA 4.576 4.576 4.398 0.178 RESID 42 (T): C 174.798 174.798 172.404 2.394 RESID 42 (T): CA 59.920 59.920 62.100 -2.180 RESID 42 (T): CB 71.457 71.457 70.730 0.728 RESID 42 (T): H 7.088 7.088 7.751 -0.663 RESID 43 (K): N 122.104 122.104 126.256 -4.152 RESID 43 (K): HA 4.672 4.672 4.669 0.003 RESID 43 (K): C 174.839 174.839 176.226 -1.387 RESID 43 (K): CA 55.293 55.293 54.814 0.479 RESID 43 (K): CB 33.338 33.338 33.365 -0.028 RESID 43 (K): H 8.466 8.466 8.265 0.201 RESID 44 (I): N 128.655 128.655 126.986 1.669 RESID 44 (I): HA 4.628 4.628 4.539 0.089 RESID 44 (I): CA 58.572 58.572 58.277 0.295 RESID 44 (I): CB 40.104 40.104 38.606 1.498 RESID 44 (I): H 9.596 9.596 9.070 0.526 RESID 45 (P): HA 4.305 4.305 4.329 -0.024 RESID 45 (P): C 174.315 174.315 176.069 -1.754 RESID 45 (P): CA 62.731 62.731 62.518 0.213 RESID 45 (P): CB 32.246 32.246 32.299 -0.053 RESID 46 (L): N 122.198 122.198 125.189 -2.991 RESID 46 (L): HA 4.513 4.513 4.493 0.020 RESID 46 (L): CA 55.553 55.553 53.910 1.643 RESID 46 (L): CB 42.810 42.810 42.872 -0.062 RESID 46 (L): H 8.157 8.157 7.485 0.672 RESID 47 (I): HA 4.350 4.350 3.855 0.495 RESID 47 (I): C 175.903 175.903 176.063 -0.160 RESID 47 (I): CA 59.414 59.414 61.066 -1.652 RESID 47 (I): CB 39.396 39.396 36.616 2.780 RESID 48 (K): N 128.033 128.033 128.812 -0.779 RESID 48 (K): HA 3.906 3.906 4.003 -0.097 RESID 48 (K): C 176.252 176.252 175.889 0.363 RESID 48 (K): CA 56.702 56.702 57.069 -0.367 RESID 48 (K): CB 32.596 32.596 32.763 -0.167 RESID 48 (K): H 8.661 8.661 8.457 0.204 RESID 49 (S): N 122.194 122.194 119.002 3.192 RESID 49 (S): HA 4.367 4.367 4.599 -0.232 RESID 49 (S): CA 56.282 56.282 56.430 -0.148 RESID 49 (S): CB 62.849 62.849 64.302 -1.454 RESID 49 (S): H 8.638 8.638 8.134 0.504 RESID 50 (H): HA 4.042 4.042 4.391 -0.349 RESID 50 (H): CA 57.984 57.984 57.426 0.558 RESID 50 (H): CB 27.897 27.897 30.138 -2.241 RESID 51 (N): HA 4.715 4.715 4.676 0.039 RESID 51 (N): C 174.091 174.091 174.397 -0.306 RESID 51 (N): CA 53.776 53.776 54.135 -0.359 RESID 51 (N): CB 39.134 39.134 39.344 -0.211 RESID 52 (D): N 119.149 119.149 117.049 2.100 RESID 52 (D): HA 4.962 4.962 4.585 0.377 RESID 52 (D): C 174.069 174.069 174.013 0.056 RESID 52 (D): CA 53.544 53.544 53.519 0.025 RESID 52 (D): CB 43.556 43.556 43.262 0.294 RESID 52 (D): H 8.031 8.031 7.425 0.606 RESID 53 (F): N 118.169 118.169 118.449 -0.280 RESID 53 (F): HA 5.150 5.150 4.636 0.514 RESID 53 (F): C 175.583 175.583 175.760 -0.177 RESID 53 (F): CA 57.372 57.372 58.113 -0.741 RESID 53 (F): CB 41.891 41.891 40.251 1.640 RESID 53 (F): H 8.534 8.534 8.913 -0.379 RESID 54 (V): N 118.983 118.983 114.685 4.298 RESID 54 (V): HA 5.325 5.325 4.921 0.404 RESID 54 (V): CA 60.134 60.134 59.103 1.031 RESID 54 (V): CB 36.749 36.749 35.968 0.781 RESID 54 (V): H 9.324 9.324 8.105 1.219 RESID 55 (A): HA 4.707 4.707 4.757 -0.050 RESID 55 (A): C 174.786 174.786 175.396 -0.610 RESID 55 (A): CA 50.887 50.887 50.667 0.220 RESID 55 (A): CB 21.688 21.688 22.524 -0.836 RESID 56 (I): N 120.457 120.457 120.599 -0.142 RESID 56 (I): HA 4.552 4.552 4.387 0.165 RESID 56 (I): C 175.419 175.419 174.482 0.937 RESID 56 (I): CA 60.922 60.922 59.778 1.145 RESID 56 (I): CB 38.491 38.491 38.606 -0.115 RESID 56 (I): H 8.239 8.239 8.641 -0.402 RESID 57 (L): N 127.392 127.392 123.248 4.144 RESID 57 (L): HA 4.506 4.506 4.702 -0.196 RESID 57 (L): C 175.108 175.108 175.217 -0.109 RESID 57 (L): CA 52.742 52.742 52.600 0.142 RESID 57 (L): CB 45.170 45.170 46.095 -0.925 RESID 57 (L): H 8.828 8.828 7.907 0.921 RESID 58 (D): N 124.255 124.255 120.633 3.622 RESID 58 (D): HA 4.628 4.628 4.707 -0.079 RESID 58 (D): C 175.066 175.066 175.621 -0.555 RESID 58 (D): CA 52.941 52.941 53.960 -1.019 RESID 58 (D): CB 39.707 39.707 40.248 -0.541 RESID 58 (D): H 8.571 8.571 8.383 0.188 RESID 59 (L): N 124.092 124.092 124.961 -0.869 RESID 59 (L): HA 4.535 4.535 4.789 -0.254 RESID 59 (L): CA 50.873 50.873 51.190 -0.317 RESID 59 (L): CB 43.034 43.034 43.299 -0.265 RESID 59 (L): H 7.681 7.681 8.144 -0.463 RESID 60 (P): HA 4.601 4.601 4.491 0.110 RESID 60 (P): C 175.599 175.599 176.166 -0.567 RESID 60 (P): CA 61.482 61.482 62.144 -0.662 RESID 60 (P): CB 32.668 32.668 32.469 0.199 RESID 61 (E): N 119.164 119.164 122.604 -3.440 RESID 61 (E): HA 3.859 3.859 4.075 -0.216 RESID 61 (E): C 176.121 176.121 175.255 0.866 RESID 61 (E): CA 57.458 57.458 57.956 -0.499 RESID 61 (E): CB 30.249 30.249 28.741 1.508 RESID 61 (E): H 8.500 8.500 8.620 -0.120 RESID 62 (G): N 111.529 111.529 114.478 -2.949 RESID 62 (G): C 171.313 171.313 171.847 -0.534 RESID 62 (G): CA 43.469 43.469 45.211 -1.742 RESID 62 (G): H 8.845 8.845 7.657 1.188 RESID 63 (E): N 119.100 119.100 122.418 -3.318 RESID 63 (E): HA 4.782 4.782 4.772 0.010 RESID 63 (E): C 175.530 175.530 174.538 0.992 RESID 63 (E): CA 54.978 54.978 55.260 -0.282 RESID 63 (E): CB 31.383 31.383 32.569 -1.186 RESID 63 (E): H 8.015 8.015 8.239 -0.224 RESID 64 (H): N 121.786 121.786 121.630 0.156 RESID 64 (H): HA 4.817 4.817 5.126 -0.309 RESID 64 (H): C 174.358 174.358 173.425 0.933 RESID 64 (H): CA 54.970 54.970 54.915 0.055 RESID 64 (H): CB 34.109 34.109 32.842 1.268 RESID 64 (H): H 8.830 8.830 9.012 -0.182 RESID 65 (Q): N 121.667 121.667 118.710 2.957 RESID 65 (Q): HA 5.761 5.761 4.914 0.847 RESID 65 (Q): C 175.833 175.833 174.430 1.403 RESID 65 (Q): CA 53.833 53.833 55.100 -1.267 RESID 65 (Q): CB 32.265 32.265 31.969 0.296 RESID 65 (Q): H 8.637 8.637 8.980 -0.343 RESID 66 (Y): N 116.908 116.908 120.102 -3.194 RESID 66 (Y): HA 5.175 5.175 5.361 -0.186 RESID 66 (Y): C 171.751 171.751 173.885 -2.134 RESID 66 (Y): CA 56.983 56.983 54.823 2.160 RESID 66 (Y): CB 40.730 40.730 41.795 -1.065 RESID 66 (Y): H 8.894 8.894 7.607 1.287 RESID 67 (K): N 118.307 118.307 118.207 0.100 RESID 67 (K): HA 4.633 4.633 4.744 -0.111 RESID 67 (K): C 173.317 173.317 175.029 -1.712 RESID 67 (K): CA 56.876 56.876 54.801 2.075 RESID 67 (K): CB 37.200 37.200 36.945 0.255 RESID 67 (K): H 8.927 8.927 8.549 0.378 RESID 68 (F): N 118.691 118.691 122.545 -3.854 RESID 68 (F): HA 5.531 5.531 5.268 0.263 RESID 68 (F): C 173.861 173.861 175.502 -1.641 RESID 68 (F): CA 56.948 56.948 56.589 0.359 RESID 68 (F): CB 41.272 41.272 41.018 0.254 RESID 68 (F): H 8.436 8.436 8.308 0.128 RESID 69 (F): N 125.718 125.718 123.838 1.880 RESID 69 (F): HA 4.723 4.723 4.863 -0.140 RESID 69 (F): C 174.574 174.574 173.289 1.285 RESID 69 (F): CA 55.836 55.836 56.533 -0.698 RESID 69 (F): CB 40.156 40.156 40.678 -0.522 RESID 69 (F): H 9.000 9.000 8.825 0.175 RESID 70 (V): N 126.808 126.808 125.612 1.196 RESID 70 (V): HA 4.323 4.323 4.660 -0.337 RESID 70 (V): C 175.641 175.641 175.651 -0.010 RESID 70 (V): CA 60.508 60.508 59.746 0.762 RESID 70 (V): CB 33.470 33.470 34.688 -1.218 RESID 70 (V): H 8.688 8.688 8.233 0.455 RESID 71 (D): N 128.747 128.747 124.528 4.219 RESID 71 (D): HA 4.235 4.235 4.200 0.035 RESID 71 (D): C 176.119 176.119 176.397 -0.278 RESID 71 (D): CA 55.649 55.649 54.919 0.730 RESID 71 (D): CB 39.629 39.629 40.059 -0.430 RESID 71 (D): H 8.890 8.890 9.096 -0.206 RESID 72 (G): N 100.856 100.856 103.923 -3.067 RESID 72 (G): C 173.149 173.149 173.269 -0.120 RESID 72 (G): CA 45.255 45.255 45.197 0.058 RESID 72 (G): H 7.437 7.437 8.408 -0.971 RESID 73 (Q): N 117.716 117.716 114.658 3.058 RESID 73 (Q): HA 4.480 4.480 4.419 0.061 RESID 73 (Q): C 173.981 173.981 173.260 0.721 RESID 73 (Q): CA 53.285 53.285 52.940 0.345 RESID 73 (Q): CB 31.910 31.910 30.786 1.124 RESID 73 (Q): H 6.923 6.923 6.746 0.177 RESID 74 (W): N 123.738 123.738 122.601 1.137 RESID 74 (W): HA 5.813 5.813 5.191 0.622 RESID 74 (W): C 177.239 177.239 176.874 0.365 RESID 74 (W): CA 56.788 56.788 57.574 -0.786 RESID 74 (W): CB 29.918 29.918 29.839 0.079 RESID 74 (W): H 8.836 8.836 8.770 0.066 RESID 75 (V): N 121.900 121.900 118.620 3.280 RESID 75 (V): HA 4.986 4.986 4.564 0.422 RESID 75 (V): C 172.903 172.903 174.041 -1.138 RESID 75 (V): CA 60.625 60.625 59.152 1.473 RESID 75 (V): CB 36.654 36.654 35.119 1.535 RESID 75 (V): H 10.049 10.049 8.657 1.392 RESID 76 (H): N 119.400 119.400 115.026 4.374 RESID 76 (H): HA 5.578 5.578 5.224 0.354 RESID 76 (H): C 173.084 173.084 173.573 -0.489 RESID 76 (H): CA 54.260 54.260 54.460 -0.200 RESID 76 (H): CB 32.807 32.807 32.573 0.234 RESID 76 (H): H 7.758 7.758 8.029 -0.271 RESID 77 (D): N 121.057 121.057 121.727 -0.670 RESID 77 (D): HA 5.104 5.104 5.240 -0.136 RESID 77 (D): CA 50.464 50.464 50.484 -0.020 RESID 77 (D): CB 42.269 42.269 42.929 -0.660 RESID 77 (D): H 10.717 10.717 8.917 1.800 RESID 78 (P): HA 4.535 4.535 4.554 -0.019 RESID 78 (P): C 177.387 177.387 177.447 -0.060 RESID 78 (P): CA 63.597 63.597 64.187 -0.590 RESID 78 (P): CB 32.326 32.326 32.774 -0.448 RESID 79 (S): N 116.058 116.058 113.400 2.658 RESID 79 (S): HA 4.477 4.477 4.414 0.063 RESID 79 (S): C 173.819 173.819 174.850 -1.031 RESID 79 (S): CA 59.369 59.369 58.917 0.452 RESID 79 (S): CB 63.875 63.875 63.551 0.324 RESID 79 (S): H 8.853 8.853 8.078 0.775 RESID 80 (E): N 122.620 122.620 120.566 2.054 RESID 80 (E): HA 4.959 4.959 4.671 0.288 RESID 80 (E): CA 53.401 53.401 54.203 -0.802 RESID 80 (E): CB 30.620 30.620 30.066 0.554 RESID 80 (E): H 7.332 7.332 7.410 -0.078 RESID 81 (P): HA 4.439 4.439 4.463 -0.024 RESID 81 (P): C 177.020 177.020 175.573 1.447 RESID 81 (P): CA 63.696 63.696 63.055 0.641 RESID 81 (P): CB 28.219 28.219 30.334 -2.115 RESID 82 (V): N 114.720 114.720 116.737 -2.017 RESID 82 (V): HA 5.467 5.467 4.930 0.537 RESID 82 (V): C 175.787 175.787 174.785 1.002 RESID 82 (V): CA 58.599 58.599 59.301 -0.702 RESID 82 (V): CB 36.758 36.758 33.879 2.879 RESID 82 (V): H 8.221 8.221 7.966 0.255 RESID 83 (V): N 117.999 117.999 122.471 -4.472 RESID 83 (V): HA 4.410 4.410 4.507 -0.097 RESID 83 (V): C 173.384 173.384 174.353 -0.969 RESID 83 (V): CA 59.533 59.533 60.396 -0.863 RESID 83 (V): CB 35.305 35.305 35.361 -0.056 RESID 83 (V): H 8.898 8.898 8.897 0.001 RESID 84 (T): N 120.469 120.469 122.738 -2.269 RESID 84 (T): HA 4.751 4.751 4.418 0.333 RESID 84 (T): C 174.975 174.975 173.906 1.069 RESID 84 (T): CA 61.446 61.446 62.679 -1.233 RESID 84 (T): CB 68.959 68.959 68.772 0.188 RESID 84 (T): H 8.309 8.309 8.336 -0.027 RESID 85 (S): N 123.544 123.544 121.591 1.953 RESID 85 (S): HA 4.533 4.533 4.313 0.220 RESID 85 (S): CA 57.027 57.027 57.311 -0.284 RESID 85 (S): CB 65.264 65.264 64.643 0.621 RESID 85 (S): H 9.137 9.137 8.388 0.749 RESID 86 (Q): HA 4.092 4.092 4.150 -0.058 RESID 86 (Q): C 176.451 176.451 175.954 0.497 RESID 86 (Q): CA 58.070 58.070 58.046 0.024 RESID 86 (Q): CB 28.135 28.135 28.237 -0.102 RESID 87 (L): N 117.032 117.032 119.298 -2.266 RESID 87 (L): HA 4.259 4.259 4.450 -0.191 RESID 87 (L): C 177.470 177.470 177.474 -0.004 RESID 87 (L): CA 54.650 54.650 54.339 0.311 RESID 87 (L): CB 41.676 41.676 40.955 0.721 RESID 87 (L): H 7.692 7.692 7.738 -0.046 RESID 88 (G): N 107.770 107.770 108.593 -0.823 RESID 88 (G): C 174.029 174.029 174.209 -0.180 RESID 88 (G): CA 45.262 45.262 45.675 -0.413 RESID 88 (G): H 7.932 7.932 8.195 -0.263 RESID 89 (T): N 112.596 112.596 113.451 -0.855 RESID 89 (T): HA 4.259 4.259 4.578 -0.319 RESID 89 (T): C 172.837 172.837 174.558 -1.721 RESID 89 (T): CA 60.743 60.743 60.285 0.458 RESID 89 (T): CB 69.845 69.845 69.817 0.028 RESID 89 (T): H 7.148 7.148 7.319 -0.171 RESID 90 (I): N 123.927 123.927 127.667 -3.740 RESID 90 (I): HA 4.410 4.410 4.168 0.242 RESID 90 (I): C 175.007 175.007 175.279 -0.272 RESID 90 (I): CA 60.551 60.551 60.859 -0.308 RESID 90 (I): CB 38.935 38.935 36.803 2.132 RESID 90 (I): H 8.514 8.514 8.882 -0.368 RESID 91 (N): N 123.450 123.450 122.375 1.075 RESID 91 (N): HA 5.287 5.287 4.935 0.352 RESID 91 (N): C 175.916 175.916 173.579 2.337 RESID 91 (N): CA 50.976 50.976 51.856 -0.880 RESID 91 (N): CB 42.176 42.176 41.243 0.932 RESID 91 (N): H 8.497 8.497 8.630 -0.133 RESID 92 (N): N 115.675 115.675 117.311 -1.636 RESID 92 (N): HA 5.611 5.611 4.601 1.010 RESID 92 (N): C 173.765 173.765 173.725 0.040 RESID 92 (N): CA 54.812 54.812 53.799 1.013 RESID 92 (N): CB 41.743 41.743 38.962 2.781 RESID 92 (N): H 8.721 8.721 8.459 0.262 RESID 93 (L): N 120.001 120.001 119.833 0.168 RESID 93 (L): HA 5.337 5.337 4.684 0.653 RESID 93 (L): C 175.864 175.864 174.961 0.903 RESID 93 (L): CA 53.522 53.522 54.363 -0.841 RESID 93 (L): CB 47.123 47.123 45.457 1.666 RESID 93 (L): H 7.661 7.661 7.735 -0.074 RESID 94 (I): N 124.682 124.682 125.321 -0.639 RESID 94 (I): HA 4.847 4.847 4.376 0.471 RESID 94 (I): C 172.078 172.078 173.224 -1.146 RESID 94 (I): CA 59.351 59.351 59.843 -0.491 RESID 94 (I): CB 42.091 42.091 42.452 -0.361 RESID 94 (I): H 9.282 9.282 9.278 0.004 RESID 95 (H): N 126.782 126.782 125.590 1.192 RESID 95 (H): HA 5.110 5.110 5.118 -0.008 RESID 95 (H): C 174.655 174.655 174.224 0.431 RESID 95 (H): CA 54.334 54.334 53.458 0.876 RESID 95 (H): CB 31.399 31.399 29.752 1.647 RESID 95 (H): H 8.690 8.690 7.992 0.698 RESID 96 (V): N 128.616 128.616 124.364 4.252 RESID 96 (V): HA 4.115 4.115 4.235 -0.120 RESID 96 (V): C 175.515 175.515 175.326 0.189 RESID 96 (V): CA 62.502 62.502 62.350 0.152 RESID 96 (V): CB 32.332 32.332 32.755 -0.423 RESID 96 (V): H 9.082 9.082 8.326 0.756 RESID 97 (K): N 128.692 128.692 125.062 3.630 RESID 97 (K): HA 4.550 4.550 4.652 -0.102 RESID 97 (K): C 176.019 176.019 174.550 1.469 RESID 97 (K): CA 55.091 55.091 54.428 0.663 RESID 97 (K): CB 34.588 34.588 35.239 -0.651 RESID 97 (K): H 8.708 8.708 8.131 0.577 RESID 98 (K): N 122.635 122.635 120.928 1.707 RESID 98 (K): HA 4.122 4.122 4.348 -0.226 RESID 98 (K): C 176.947 176.947 176.185 0.762 RESID 98 (K): CA 57.232 57.232 56.606 0.625 RESID 98 (K): CB 32.849 32.849 32.962 -0.113 RESID 98 (K): H 8.717 8.717 8.331 0.386 RESID 99 (S): N 116.737 116.737 114.327 2.410 RESID 99 (S): HA 4.357 4.357 4.685 -0.328 RESID 99 (S): C 174.335 174.335 173.791 0.544 RESID 99 (S): CA 58.240 58.240 58.062 0.179 RESID 99 (S): CB 63.664 63.664 63.906 -0.242 RESID 99 (S): H 8.393 8.393 8.462 -0.069 RESID 100 (D): N 122.287 122.287 120.990 1.297 RESID 100 (D): HA 4.526 4.526 4.717 -0.191 RESID 100 (D): C 175.823 175.823 176.032 -0.209 RESID 100 (D): CA 54.813 54.813 54.453 0.360 RESID 100 (D): CB 40.938 40.938 41.297 -0.359 RESID 100 (D): H 8.288 8.288 8.221 0.067 RESID 101 (F): N 118.668 118.668 119.763 -1.095 RESID 101 (F): HA 4.575 4.575 4.445 0.130 RESID 101 (F): C 175.279 175.279 176.345 -1.066 RESID 101 (F): CA 57.462 57.462 59.409 -1.947 RESID 101 (F): CB 39.557 39.557 40.270 -0.713 RESID 101 (F): H 7.923 7.923 7.784 0.139 RESID 102 (E): N 122.081 122.081 119.893 2.188 RESID 102 (E): HA 4.180 4.180 3.599 0.581 RESID 102 (E): C 175.388 175.388 176.434 -1.046 RESID 102 (E): CA 56.308 56.308 57.996 -1.688 RESID 102 (E): CB 30.585 30.585 29.144 1.441 RESID 102 (E): H 8.138 8.138 8.805 -0.667 RESID 103 (V): N 120.545 120.545 119.569 0.976 RESID 103 (V): HA 4.024 4.024 3.928 0.096 RESID 103 (V): C 175.359 175.359 175.451 -0.092 RESID 103 (V): CA 61.673 61.673 62.041 -0.368 RESID 103 (V): CB 33.098 33.098 32.203 0.895 RESID 103 (V): H 7.934 7.934 7.506 0.428 RESID 104 (F): N 124.359 124.359 123.997 0.362 RESID 104 (F): HA 4.695 4.695 4.567 0.128 RESID 104 (F): C 174.530 174.530 175.561 -1.031 RESID 104 (F): CA 57.140 57.140 58.569 -1.429 RESID 104 (F): CB 39.964 39.964 39.667 0.297 RESID 104 (F): H 8.340 8.340 8.540 -0.200 N HA C CA CB H RESID 3 (M): 2.915 -0.772 0.970 0.252 -2.953 -1.049 RESID 4 (G): 1.026 ----- 0.572 0.346 ----- -0.578 RESID 5 (I): 0.280 -0.398 -0.487 -0.567 0.110 -0.265 RESID 6 (R): 3.453 0.127 -0.839 -0.847 0.684 0.340 RESID 7 (N): 8.263 -0.279 1.509 2.268 0.658 -0.182 RESID 8 (S): 6.716 ----- 0.477 -0.952 1.637 -0.395 RESID 9 (D): 2.994 0.021 -0.688 0.333 -0.128 -0.044 RESID 10 (S): -0.439 0.036 0.376 0.275 -0.287 0.061 RESID 11 (V): 5.460 -0.184 1.027 0.476 0.517 -0.109 RESID 12 (K): -2.139 ----- ----- ----- ----- -0.041 RESID 13 (P): ----- 0.102 0.299 -0.983 0.192 ----- RESID 14 (T): 3.425 -0.215 1.121 -0.171 0.088 0.586 RESID 15 (Q): -1.620 -0.207 0.168 -0.252 -0.858 -0.057 RESID 16 (Q): -2.976 -0.329 0.974 -0.224 -0.736 -0.129 RESID 17 (A): 1.463 -0.167 0.715 -0.387 -0.768 -0.008 RESID 18 (R): 1.253 -0.081 ----- -0.269 -0.034 -0.075 RESID 19 (P): ----- 0.095 -0.138 0.401 -0.209 ----- RESID 20 (T): 8.254 -0.156 -1.814 3.201 0.951 0.941 RESID 21 (V): 2.505 0.380 0.827 -0.482 0.785 0.211 RESID 22 (I): 3.073 -0.244 -0.459 -1.384 -2.790 0.801 RESID 23 (R): -1.114 0.370 -0.469 -1.698 0.926 -0.313 RESID 24 (W): -3.627 -0.056 3.639 -0.066 -0.122 -0.002 RESID 25 (S): 3.175 0.129 ----- 1.292 -0.632 0.922 RESID 26 (E): ----- -0.257 -0.232 -1.279 -1.082 ----- RESID 27 (G): -0.033 ----- -0.558 -0.308 ----- 0.097 RESID 28 (G): -0.893 ----- -2.373 -0.371 ----- 0.098 RESID 29 (K): 2.888 0.122 1.221 1.062 0.376 1.810 RESID 30 (E): 3.791 -0.246 -0.245 0.660 0.286 1.010 RESID 31 (V): 1.836 -0.159 -0.660 0.992 2.162 -0.613 RESID 32 (F): -0.663 0.164 0.496 -1.475 0.319 0.635 RESID 33 (I): -4.579 -0.077 -0.032 0.303 1.423 0.139 RESID 34 (S): -4.894 -0.291 -1.158 0.486 2.126 -0.135 RESID 35 (G): -2.218 ----- 0.166 1.698 ----- 0.051 RESID 36 (S): -0.574 -0.905 0.122 0.122 -1.520 1.086 RESID 37 (F): 0.763 0.192 -0.199 -1.456 -0.279 -1.522 RESID 38 (N): 3.683 0.261 1.016 -0.513 -2.528 -0.376 RESID 39 (N): -1.169 -0.170 -1.714 0.324 -0.230 -0.001 RESID 40 (W): -0.526 -0.171 0.921 -0.231 -1.660 0.609 RESID 41 (S): -1.263 -0.398 0.600 1.617 0.506 -0.835 RESID 42 (T): -3.052 0.178 2.394 -2.180 0.728 -0.663 RESID 43 (K): -4.152 0.003 -1.387 0.479 -0.028 0.201 RESID 44 (I): 1.669 0.089 ----- 0.295 1.498 0.526 RESID 45 (P): ----- -0.024 -1.754 0.213 -0.053 ----- RESID 46 (L): -2.991 0.020 ----- 1.643 -0.062 0.672 RESID 47 (I): ----- 0.495 -0.160 -1.652 2.780 ----- RESID 48 (K): -0.779 -0.097 0.363 -0.367 -0.167 0.204 RESID 49 (S): 3.192 -0.232 ----- -0.148 -1.454 0.504 RESID 50 (H): ----- -0.349 ----- 0.558 -2.241 ----- RESID 51 (N): ----- 0.039 -0.306 -0.359 -0.211 ----- RESID 52 (D): 2.100 0.377 0.056 0.025 0.294 0.606 RESID 53 (F): -0.280 0.514 -0.177 -0.741 1.640 -0.379 RESID 54 (V): 4.298 0.404 ----- 1.031 0.781 1.219 RESID 55 (A): ----- -0.050 -0.610 0.220 -0.836 ----- RESID 56 (I): -0.142 0.165 0.937 1.145 -0.115 -0.402 RESID 57 (L): 4.144 -0.196 -0.109 0.142 -0.925 0.921 RESID 58 (D): 3.622 -0.079 -0.555 -1.019 -0.541 0.188 RESID 59 (L): -0.869 -0.254 ----- -0.317 -0.265 -0.463 RESID 60 (P): ----- 0.110 -0.567 -0.662 0.199 ----- RESID 61 (E): -3.440 -0.216 0.866 -0.499 1.508 -0.120 RESID 62 (G): -2.949 ----- -0.534 -1.742 ----- 1.188 RESID 63 (E): -3.318 0.010 0.992 -0.282 -1.186 -0.224 RESID 64 (H): 0.156 -0.309 0.933 0.055 1.268 -0.182 RESID 65 (Q): 2.957 0.847 1.403 -1.267 0.296 -0.343 RESID 66 (Y): -3.194 -0.186 -2.134 2.160 -1.065 1.287 RESID 67 (K): 0.100 -0.111 -1.712 2.075 0.255 0.378 RESID 68 (F): -3.854 0.263 -1.641 0.359 0.254 0.128 RESID 69 (F): 1.880 -0.140 1.285 -0.698 -0.522 0.175 RESID 70 (V): 1.196 -0.337 -0.010 0.762 -1.218 0.455 RESID 71 (D): 4.219 0.035 -0.278 0.730 -0.430 -0.206 RESID 72 (G): -3.067 ----- -0.120 0.058 ----- -0.971 RESID 73 (Q): 3.058 0.061 0.721 0.345 1.124 0.177 RESID 74 (W): 1.137 0.622 0.365 -0.786 0.079 0.066 RESID 75 (V): 3.280 0.422 -1.138 1.473 1.535 1.392 RESID 76 (H): 4.374 0.354 -0.489 -0.200 0.234 -0.271 RESID 77 (D): -0.670 -0.136 ----- -0.020 -0.660 1.800 RESID 78 (P): ----- -0.019 -0.060 -0.590 -0.448 ----- RESID 79 (S): 2.658 0.063 -1.031 0.452 0.324 0.775 RESID 80 (E): 2.054 0.288 ----- -0.802 0.554 -0.078 RESID 81 (P): ----- -0.024 1.447 0.641 -2.115 ----- RESID 82 (V): -2.017 0.537 1.002 -0.702 2.879 0.255 RESID 83 (V): -4.472 -0.097 -0.969 -0.863 -0.056 0.001 RESID 84 (T): -2.269 0.333 1.069 -1.233 0.188 -0.027 RESID 85 (S): 1.953 0.220 ----- -0.284 0.621 0.749 RESID 86 (Q): ----- -0.058 0.497 0.024 -0.102 ----- RESID 87 (L): -2.266 -0.191 -0.004 0.311 0.721 -0.046 RESID 88 (G): -0.823 ----- -0.180 -0.413 ----- -0.263 RESID 89 (T): -0.855 -0.319 -1.721 0.458 0.028 -0.171 RESID 90 (I): -3.740 0.242 -0.272 -0.308 2.132 -0.368 RESID 91 (N): 1.075 0.352 2.337 -0.880 0.932 -0.133 RESID 92 (N): -1.636 1.010 0.040 1.013 2.781 0.262 RESID 93 (L): 0.168 0.653 0.903 -0.841 1.666 -0.074 RESID 94 (I): -0.639 0.471 -1.146 -0.491 -0.361 0.004 RESID 95 (H): 1.192 -0.008 0.431 0.876 1.647 0.698 RESID 96 (V): 4.252 -0.120 0.189 0.152 -0.423 0.756 RESID 97 (K): 3.630 -0.102 1.469 0.663 -0.651 0.577 RESID 98 (K): 1.707 -0.226 0.762 0.625 -0.113 0.386 RESID 99 (S): 2.410 -0.328 0.544 0.179 -0.242 -0.069 RESID 100 (D): 1.297 -0.191 -0.209 0.360 -0.359 0.067 RESID 101 (F): -1.095 0.130 -1.066 -1.947 -0.713 0.139 RESID 102 (E): 2.188 0.581 -1.046 -1.688 1.441 -0.667 RESID 103 (V): 0.976 0.096 -0.092 -0.368 0.895 0.428 RESID 104 (F): 0.362 0.128 -1.031 -1.429 0.297 -0.200 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 91 Average Difference: -0.661 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 107 Average Difference: 0.010 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 91 Average Difference: -0.041 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 102 Average Difference: 0.044 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 95 Average Difference: -0.115 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 91 Average Difference: -0.133 +/- 0.610 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.150 7.459 RESID 2 (A): HA 4.336 4.336 4.487 -0.151 RESID 2 (A): C 177.730 177.730 177.426 0.304 RESID 2 (A): CA 52.590 52.590 51.672 0.918 RESID 2 (A): CB 19.509 19.509 20.240 -0.731 RESID 2 (A): H 8.252 8.252 8.128 0.124 RESID 3 (M): N 119.597 119.597 121.225 -1.628 RESID 3 (M): HA 4.457 4.457 4.380 0.077 RESID 3 (M): C 176.640 176.640 176.696 -0.056 RESID 3 (M): CA 55.433 55.433 56.750 -1.317 RESID 3 (M): CB 32.141 32.141 33.256 -1.115 RESID 3 (M): H 8.526 8.526 8.393 0.134 RESID 4 (G): N 110.104 110.104 107.816 2.288 RESID 4 (G): C 173.846 173.846 173.487 0.359 RESID 4 (G): CA 45.289 45.289 44.582 0.707 RESID 4 (G): H 8.388 8.388 7.838 0.550 RESID 5 (I): N 120.177 120.177 122.922 -2.745 RESID 5 (I): HA 4.142 4.142 4.354 -0.212 RESID 5 (I): C 176.245 176.245 175.660 0.585 RESID 5 (I): CA 60.706 60.706 60.605 0.101 RESID 5 (I): CB 38.686 38.686 40.358 -1.672 RESID 5 (I): H 7.995 7.995 8.272 -0.277 RESID 6 (R): N 125.295 125.295 125.571 -0.276 RESID 6 (R): HA 4.347 4.347 4.583 -0.236 RESID 6 (R): C 174.908 174.908 175.603 -0.695 RESID 6 (R): CA 55.812 55.812 55.449 0.363 RESID 6 (R): CB 30.829 30.829 31.098 -0.269 RESID 6 (R): H 8.451 8.451 8.457 -0.006 RESID 7 (N): N 125.979 125.979 121.247 4.732 RESID 7 (N): HA 4.483 4.483 4.765 -0.282 RESID 7 (N): C 175.993 175.993 175.671 0.322 RESID 7 (N): CA 54.699 54.699 52.658 2.041 RESID 7 (N): CB 40.744 40.744 40.011 0.733 RESID 7 (N): H 8.072 8.072 8.565 -0.493 RESID 8 (S): N 120.939 120.939 116.286 4.653 RESID 8 (S): C 174.402 174.402 173.549 0.853 RESID 8 (S): CA 58.678 58.678 58.602 0.076 RESID 8 (S): CB 63.735 63.735 63.842 -0.107 RESID 8 (S): H 8.363 8.363 8.431 -0.068 RESID 9 (D): N 122.169 122.169 119.895 2.274 RESID 9 (D): HA 4.612 4.612 4.745 -0.133 RESID 9 (D): C 176.302 176.302 175.515 0.787 RESID 9 (D): CA 54.667 54.667 54.923 -0.257 RESID 9 (D): CB 41.092 41.092 41.206 -0.114 RESID 9 (D): H 8.334 8.334 8.542 -0.208 RESID 10 (S): N 115.330 115.330 115.496 -0.166 RESID 10 (S): HA 4.408 4.408 4.917 -0.509 RESID 10 (S): C 174.338 174.338 172.591 1.747 RESID 10 (S): CA 58.421 58.421 57.292 1.129 RESID 10 (S): CB 63.749 63.749 66.052 -2.303 RESID 10 (S): H 8.130 8.130 7.996 0.134 RESID 11 (V): N 121.719 121.719 119.799 1.920 RESID 11 (V): HA 4.088 4.088 4.321 -0.233 RESID 11 (V): C 175.837 175.837 174.357 1.480 RESID 11 (V): CA 61.972 61.972 61.284 0.688 RESID 11 (V): CB 32.508 32.508 33.840 -1.332 RESID 11 (V): H 8.040 8.040 8.245 -0.205 RESID 12 (K): N 126.544 126.544 125.057 1.487 RESID 12 (K): H 8.349 8.349 8.490 -0.141 RESID 13 (P): HA 4.459 4.459 4.373 0.086 RESID 13 (P): C 177.038 177.038 176.799 0.239 RESID 13 (P): CA 62.868 62.868 63.500 -0.632 RESID 13 (P): CB 32.182 32.182 31.859 0.323 RESID 14 (T): N 114.515 114.515 115.039 -0.524 RESID 14 (T): HA 4.255 4.255 4.379 -0.124 RESID 14 (T): C 174.477 174.477 174.435 0.042 RESID 14 (T): CA 61.813 61.813 61.752 0.061 RESID 14 (T): CB 69.675 69.675 69.903 -0.228 RESID 14 (T): H 8.234 8.234 7.709 0.525 RESID 15 (Q): N 122.586 122.586 120.310 2.276 RESID 15 (Q): HA 4.346 4.346 4.339 0.007 RESID 15 (Q): C 175.452 175.452 176.073 -0.621 RESID 15 (Q): CA 55.562 55.562 56.079 -0.517 RESID 15 (Q): CB 29.535 29.535 29.375 0.160 RESID 15 (Q): H 8.380 8.380 8.370 0.010 RESID 16 (Q): N 122.137 122.137 119.932 2.205 RESID 16 (Q): HA 4.260 4.260 4.382 -0.122 RESID 16 (Q): C 175.050 175.050 174.622 0.428 RESID 16 (Q): CA 55.542 55.542 55.121 0.421 RESID 16 (Q): CB 29.726 29.726 29.266 0.460 RESID 16 (Q): H 8.457 8.457 8.464 -0.007 RESID 17 (A): N 125.292 125.292 125.276 0.016 RESID 17 (A): HA 4.311 4.311 4.512 -0.201 RESID 17 (A): C 176.628 176.628 175.961 0.667 RESID 17 (A): CA 51.712 51.712 51.787 -0.075 RESID 17 (A): CB 19.967 19.967 21.049 -1.082 RESID 17 (A): H 8.323 8.323 8.319 0.004 RESID 18 (R): N 122.106 122.106 122.115 -0.009 RESID 18 (R): HA 4.621 4.621 4.672 -0.051 RESID 18 (R): CA 53.226 53.226 53.969 -0.743 RESID 18 (R): CB 30.775 30.775 29.477 1.298 RESID 18 (R): H 8.591 8.591 8.785 -0.194 RESID 19 (P): HA 4.584 4.584 4.412 0.172 RESID 19 (P): C 176.098 176.098 176.701 -0.603 RESID 19 (P): CA 62.961 62.961 62.479 0.482 RESID 19 (P): CB 32.145 32.145 32.338 -0.193 RESID 20 (T): N 121.694 121.694 114.196 7.498 RESID 20 (T): HA 4.228 4.228 4.274 -0.046 RESID 20 (T): C 172.413 172.413 174.713 -2.300 RESID 20 (T): CA 62.891 62.891 60.448 2.443 RESID 20 (T): CB 71.036 71.036 69.671 1.365 RESID 20 (T): H 9.046 9.046 8.001 1.045 RESID 21 (V): N 127.141 127.141 125.357 1.784 RESID 21 (V): HA 4.547 4.547 4.175 0.372 RESID 21 (V): C 175.345 175.345 174.617 0.728 RESID 21 (V): CA 61.780 61.780 62.001 -0.221 RESID 21 (V): CB 32.259 32.259 31.879 0.380 RESID 21 (V): H 8.572 8.572 8.264 0.308 RESID 22 (I): N 130.341 130.341 126.849 3.492 RESID 22 (I): HA 4.293 4.293 4.531 -0.238 RESID 22 (I): C 173.794 173.794 174.553 -0.759 RESID 22 (I): CA 59.451 59.451 60.370 -0.919 RESID 22 (I): CB 39.664 39.664 42.487 -2.823 RESID 22 (I): H 8.913 8.913 8.163 0.750 RESID 23 (R): N 125.596 125.596 125.351 0.245 RESID 23 (R): HA 5.509 5.509 5.085 0.424 RESID 23 (R): C 174.125 174.125 174.512 -0.387 RESID 23 (R): CA 54.005 54.005 55.095 -1.090 RESID 23 (R): CB 34.584 34.584 31.877 2.707 RESID 23 (R): H 8.595 8.595 8.689 -0.094 RESID 24 (W): N 123.124 123.124 128.035 -4.911 RESID 24 (W): HA 4.787 4.787 4.942 -0.155 RESID 24 (W): C 177.208 177.208 173.556 3.652 RESID 24 (W): CA 55.974 55.974 56.592 -0.618 RESID 24 (W): CB 32.407 32.407 32.186 0.221 RESID 24 (W): H 9.098 9.098 9.061 0.037 RESID 25 (S): N 123.623 123.623 122.080 1.543 RESID 25 (S): HA 4.827 4.827 4.846 -0.019 RESID 25 (S): CA 58.442 58.442 57.179 1.263 RESID 25 (S): CB 63.993 63.993 64.985 -0.992 RESID 25 (S): H 8.837 8.837 8.052 0.785 RESID 26 (E): HA 4.141 4.141 4.439 -0.298 RESID 26 (E): C 175.915 175.915 176.258 -0.343 RESID 26 (E): CA 55.264 55.264 56.556 -1.292 RESID 26 (E): CB 29.284 29.284 30.574 -1.290 RESID 27 (G): N 109.186 109.186 107.756 1.430 RESID 27 (G): C 173.380 173.380 174.776 -1.396 RESID 27 (G): CA 44.632 44.632 45.202 -0.570 RESID 27 (G): H 8.434 8.434 8.696 -0.262 RESID 28 (G): N 106.478 106.478 108.819 -2.341 RESID 28 (G): C 172.572 172.572 175.061 -2.489 RESID 28 (G): CA 43.697 43.697 44.499 -0.802 RESID 28 (G): H 7.948 7.948 8.038 -0.090 RESID 29 (K): N 120.742 120.742 118.285 2.457 RESID 29 (K): HA 4.615 4.615 4.460 0.155 RESID 29 (K): C 177.173 177.173 175.811 1.362 RESID 29 (K): CA 57.951 57.951 57.099 0.852 RESID 29 (K): CB 33.835 33.835 33.438 0.397 RESID 29 (K): H 10.077 10.077 8.298 1.779 RESID 30 (E): N 121.578 121.578 118.378 3.200 RESID 30 (E): HA 4.197 4.197 4.483 -0.286 RESID 30 (E): C 173.541 173.541 173.927 -0.386 RESID 30 (E): CA 55.980 55.980 55.267 0.713 RESID 30 (E): CB 32.473 32.473 31.796 0.677 RESID 30 (E): H 8.810 8.810 7.844 0.966 RESID 31 (V): N 124.182 124.182 122.730 1.452 RESID 31 (V): HA 4.540 4.540 4.583 -0.043 RESID 31 (V): C 173.552 173.552 174.276 -0.724 RESID 31 (V): CA 61.235 61.235 60.411 0.824 RESID 31 (V): CB 35.261 35.261 32.585 2.676 RESID 31 (V): H 7.704 7.704 8.315 -0.611 RESID 32 (F): N 123.930 123.930 124.962 -1.032 RESID 32 (F): HA 5.567 5.567 5.404 0.163 RESID 32 (F): C 174.872 174.872 174.382 0.490 RESID 32 (F): CA 54.985 54.985 56.441 -1.456 RESID 32 (F): CB 44.349 44.349 44.011 0.338 RESID 32 (F): H 8.856 8.856 8.165 0.691 RESID 33 (I): N 116.493 116.493 121.313 -4.820 RESID 33 (I): HA 5.480 5.480 5.567 -0.087 RESID 33 (I): C 174.067 174.067 174.163 -0.096 RESID 33 (I): CA 59.509 59.509 59.107 0.402 RESID 33 (I): CB 43.294 43.294 41.772 1.522 RESID 33 (I): H 9.316 9.316 9.166 0.150 RESID 34 (S): N 116.962 116.962 121.621 -4.659 RESID 34 (S): HA 4.496 4.496 4.796 -0.300 RESID 34 (S): C 170.691 170.691 171.967 -1.276 RESID 34 (S): CA 57.343 57.343 57.035 0.308 RESID 34 (S): CB 67.249 67.249 65.237 2.012 RESID 34 (S): H 8.518 8.518 8.650 -0.132 RESID 35 (G): N 106.806 106.806 109.169 -2.363 RESID 35 (G): C 172.451 172.451 172.013 0.438 RESID 35 (G): CA 45.061 45.061 43.209 1.852 RESID 35 (G): H 7.200 7.200 7.079 0.121 RESID 36 (S): N 115.550 115.550 116.627 -1.077 RESID 36 (S): HA 3.388 3.388 4.292 -0.904 RESID 36 (S): C 177.094 177.094 176.844 0.250 RESID 36 (S): CA 60.882 60.882 60.508 0.374 RESID 36 (S): CB 61.978 61.978 63.399 -1.421 RESID 36 (S): H 8.952 8.952 7.934 1.018 RESID 37 (F): N 118.633 118.633 116.787 1.846 RESID 37 (F): HA 4.461 4.461 4.299 0.162 RESID 37 (F): C 175.254 175.254 175.538 -0.284 RESID 37 (F): CA 56.756 56.756 58.338 -1.582 RESID 37 (F): CB 37.763 37.763 37.944 -0.181 RESID 37 (F): H 6.475 6.475 8.031 -1.556 RESID 38 (N): N 119.885 119.885 116.200 3.685 RESID 38 (N): HA 4.940 4.940 4.690 0.250 RESID 38 (N): C 175.954 175.954 174.958 0.996 RESID 38 (N): CA 51.281 51.281 51.836 -0.555 RESID 38 (N): CB 37.201 37.201 39.801 -2.600 RESID 38 (N): H 6.610 6.610 7.008 -0.398 RESID 39 (N): N 117.264 117.264 118.479 -1.215 RESID 39 (N): HA 4.310 4.310 4.481 -0.171 RESID 39 (N): C 173.171 173.171 174.880 -1.709 RESID 39 (N): CA 54.788 54.788 54.431 0.357 RESID 39 (N): CB 36.994 36.994 37.203 -0.209 RESID 39 (N): H 7.822 7.822 7.811 0.011 RESID 40 (W): N 113.463 113.463 113.709 -0.246 RESID 40 (W): HA 4.001 4.001 4.124 -0.123 RESID 40 (W): C 177.457 177.457 176.969 0.488 RESID 40 (W): CA 57.585 57.585 57.935 -0.350 RESID 40 (W): CB 24.787 24.787 26.449 -1.662 RESID 40 (W): H 8.300 8.300 7.584 0.716 RESID 41 (S): N 113.321 113.321 114.846 -1.525 RESID 41 (S): HA 4.216 4.216 4.579 -0.363 RESID 41 (S): C 174.913 174.913 173.794 1.119 RESID 41 (S): CA 60.460 60.460 58.983 1.477 RESID 41 (S): CB 64.591 64.591 64.056 0.535 RESID 41 (S): H 7.549 7.549 8.447 -0.898 RESID 42 (T): N 112.097 112.097 115.280 -3.183 RESID 42 (T): HA 4.576 4.576 4.356 0.220 RESID 42 (T): C 174.798 174.798 172.408 2.390 RESID 42 (T): CA 59.920 59.920 62.063 -2.143 RESID 42 (T): CB 71.457 71.457 70.628 0.829 RESID 42 (T): H 7.088 7.088 7.802 -0.714 RESID 43 (K): N 122.104 122.104 126.208 -4.104 RESID 43 (K): HA 4.672 4.672 4.526 0.146 RESID 43 (K): C 174.839 174.839 176.306 -1.467 RESID 43 (K): CA 55.293 55.293 54.953 0.340 RESID 43 (K): CB 33.338 33.338 33.282 0.056 RESID 43 (K): H 8.466 8.466 8.272 0.194 RESID 44 (I): N 128.655 128.655 127.095 1.560 RESID 44 (I): HA 4.628 4.628 4.540 0.088 RESID 44 (I): CA 58.572 58.572 58.371 0.201 RESID 44 (I): CB 40.104 40.104 38.610 1.494 RESID 44 (I): H 9.596 9.596 9.038 0.558 RESID 45 (P): HA 4.305 4.305 4.281 0.024 RESID 45 (P): C 174.315 174.315 176.065 -1.750 RESID 45 (P): CA 62.731 62.731 62.528 0.203 RESID 45 (P): CB 32.246 32.246 32.318 -0.072 RESID 46 (L): N 122.198 122.198 125.185 -2.987 RESID 46 (L): HA 4.513 4.513 4.560 -0.047 RESID 46 (L): CA 55.553 55.553 53.863 1.690 RESID 46 (L): CB 42.810 42.810 42.938 -0.128 RESID 46 (L): H 8.157 8.157 7.482 0.675 RESID 47 (I): HA 4.350 4.350 3.860 0.490 RESID 47 (I): C 175.903 175.903 176.071 -0.168 RESID 47 (I): CA 59.414 59.414 61.087 -1.673 RESID 47 (I): CB 39.396 39.396 36.839 2.557 RESID 48 (K): N 128.033 128.033 129.246 -1.213 RESID 48 (K): HA 3.906 3.906 3.848 0.058 RESID 48 (K): C 176.252 176.252 175.593 0.659 RESID 48 (K): CA 56.702 56.702 56.941 -0.239 RESID 48 (K): CB 32.596 32.596 32.423 0.173 RESID 48 (K): H 8.661 8.661 8.346 0.315 RESID 49 (S): N 122.194 122.194 119.312 2.882 RESID 49 (S): HA 4.367 4.367 4.472 -0.105 RESID 49 (S): CA 56.282 56.282 56.468 -0.186 RESID 49 (S): CB 62.849 62.849 65.012 -2.163 RESID 49 (S): H 8.638 8.638 8.121 0.517 RESID 50 (H): HA 4.042 4.042 4.300 -0.258 RESID 50 (H): CA 57.984 57.984 58.589 -0.605 RESID 50 (H): CB 27.897 27.897 29.890 -1.993 RESID 51 (N): HA 4.715 4.715 4.641 0.074 RESID 51 (N): C 174.091 174.091 174.579 -0.488 RESID 51 (N): CA 53.776 53.776 54.340 -0.564 RESID 51 (N): CB 39.134 39.134 39.434 -0.300 RESID 52 (D): N 119.149 119.149 113.913 5.236 RESID 52 (D): HA 4.962 4.962 4.513 0.449 RESID 52 (D): C 174.069 174.069 174.145 -0.076 RESID 52 (D): CA 53.544 53.544 53.310 0.234 RESID 52 (D): CB 43.556 43.556 42.083 1.473 RESID 52 (D): H 8.031 8.031 7.371 0.660 RESID 53 (F): N 118.169 118.169 117.469 0.700 RESID 53 (F): HA 5.150 5.150 4.817 0.333 RESID 53 (F): C 175.583 175.583 175.883 -0.300 RESID 53 (F): CA 57.372 57.372 58.366 -0.994 RESID 53 (F): CB 41.891 41.891 40.477 1.414 RESID 53 (F): H 8.534 8.534 8.752 -0.218 RESID 54 (V): N 118.983 118.983 114.263 4.720 RESID 54 (V): HA 5.325 5.325 4.876 0.449 RESID 54 (V): CA 60.134 60.134 59.192 0.942 RESID 54 (V): CB 36.749 36.749 36.118 0.631 RESID 54 (V): H 9.324 9.324 8.108 1.216 RESID 55 (A): HA 4.707 4.707 4.758 -0.051 RESID 55 (A): C 174.786 174.786 175.460 -0.674 RESID 55 (A): CA 50.887 50.887 50.859 0.028 RESID 55 (A): CB 21.688 21.688 22.495 -0.807 RESID 56 (I): N 120.457 120.457 121.491 -1.034 RESID 56 (I): HA 4.552 4.552 4.395 0.157 RESID 56 (I): C 175.419 175.419 174.602 0.817 RESID 56 (I): CA 60.922 60.922 60.263 0.659 RESID 56 (I): CB 38.491 38.491 38.384 0.107 RESID 56 (I): H 8.239 8.239 8.637 -0.398 RESID 57 (L): N 127.392 127.392 123.405 3.987 RESID 57 (L): HA 4.506 4.506 4.584 -0.078 RESID 57 (L): C 175.108 175.108 175.488 -0.380 RESID 57 (L): CA 52.742 52.742 53.548 -0.806 RESID 57 (L): CB 45.170 45.170 45.201 -0.031 RESID 57 (L): H 8.828 8.828 8.022 0.806 RESID 58 (D): N 124.255 124.255 120.720 3.535 RESID 58 (D): HA 4.628 4.628 4.693 -0.065 RESID 58 (D): C 175.066 175.066 175.649 -0.583 RESID 58 (D): CA 52.941 52.941 53.997 -1.056 RESID 58 (D): CB 39.707 39.707 40.462 -0.755 RESID 58 (D): H 8.571 8.571 8.167 0.404 RESID 59 (L): N 124.092 124.092 125.158 -1.066 RESID 59 (L): HA 4.535 4.535 4.766 -0.231 RESID 59 (L): CA 50.873 50.873 51.186 -0.313 RESID 59 (L): CB 43.034 43.034 43.235 -0.201 RESID 59 (L): H 7.681 7.681 7.650 0.031 RESID 60 (P): HA 4.601 4.601 4.499 0.102 RESID 60 (P): C 175.599 175.599 176.110 -0.511 RESID 60 (P): CA 61.482 61.482 62.099 -0.617 RESID 60 (P): CB 32.668 32.668 32.660 0.008 RESID 61 (E): N 119.164 119.164 122.147 -2.983 RESID 61 (E): HA 3.859 3.859 4.010 -0.151 RESID 61 (E): C 176.121 176.121 175.694 0.427 RESID 61 (E): CA 57.458 57.458 57.730 -0.272 RESID 61 (E): CB 30.249 30.249 28.714 1.535 RESID 61 (E): H 8.500 8.500 8.641 -0.141 RESID 62 (G): N 111.529 111.529 113.921 -2.392 RESID 62 (G): C 171.313 171.313 171.445 -0.132 RESID 62 (G): CA 43.469 43.469 44.795 -1.326 RESID 62 (G): H 8.845 8.845 7.903 0.942 RESID 63 (E): N 119.100 119.100 122.031 -2.931 RESID 63 (E): HA 4.782 4.782 4.938 -0.156 RESID 63 (E): C 175.530 175.530 175.387 0.143 RESID 63 (E): CA 54.978 54.978 55.116 -0.138 RESID 63 (E): CB 31.383 31.383 31.968 -0.585 RESID 63 (E): H 8.015 8.015 8.405 -0.390 RESID 64 (H): N 121.786 121.786 122.829 -1.043 RESID 64 (H): HA 4.817 4.817 5.051 -0.234 RESID 64 (H): C 174.358 174.358 173.660 0.698 RESID 64 (H): CA 54.970 54.970 54.163 0.807 RESID 64 (H): CB 34.109 34.109 32.880 1.229 RESID 64 (H): H 8.830 8.830 8.989 -0.159 RESID 65 (Q): N 121.667 121.667 118.391 3.276 RESID 65 (Q): HA 5.761 5.761 4.862 0.899 RESID 65 (Q): C 175.833 175.833 174.750 1.083 RESID 65 (Q): CA 53.833 53.833 54.910 -1.077 RESID 65 (Q): CB 32.265 32.265 31.684 0.581 RESID 65 (Q): H 8.637 8.637 8.907 -0.270 RESID 66 (Y): N 116.908 116.908 120.432 -3.524 RESID 66 (Y): HA 5.175 5.175 5.325 -0.150 RESID 66 (Y): C 171.751 171.751 174.101 -2.350 RESID 66 (Y): CA 56.983 56.983 54.749 2.234 RESID 66 (Y): CB 40.730 40.730 41.523 -0.793 RESID 66 (Y): H 8.894 8.894 7.635 1.259 RESID 67 (K): N 118.307 118.307 117.856 0.451 RESID 67 (K): HA 4.633 4.633 4.829 -0.196 RESID 67 (K): C 173.317 173.317 174.941 -1.624 RESID 67 (K): CA 56.876 56.876 55.179 1.697 RESID 67 (K): CB 37.200 37.200 36.822 0.378 RESID 67 (K): H 8.927 8.927 8.349 0.578 RESID 68 (F): N 118.691 118.691 122.449 -3.758 RESID 68 (F): HA 5.531 5.531 5.255 0.276 RESID 68 (F): C 173.861 173.861 175.487 -1.626 RESID 68 (F): CA 56.948 56.948 56.495 0.453 RESID 68 (F): CB 41.272 41.272 41.017 0.255 RESID 68 (F): H 8.436 8.436 8.296 0.140 RESID 69 (F): N 125.718 125.718 123.627 2.091 RESID 69 (F): HA 4.723 4.723 4.881 -0.158 RESID 69 (F): C 174.574 174.574 173.231 1.343 RESID 69 (F): CA 55.836 55.836 56.582 -0.746 RESID 69 (F): CB 40.156 40.156 40.726 -0.570 RESID 69 (F): H 9.000 9.000 8.646 0.354 RESID 70 (V): N 126.808 126.808 124.812 1.996 RESID 70 (V): HA 4.323 4.323 4.549 -0.226 RESID 70 (V): C 175.641 175.641 175.636 0.005 RESID 70 (V): CA 60.508 60.508 59.508 1.000 RESID 70 (V): CB 33.470 33.470 34.956 -1.486 RESID 70 (V): H 8.688 8.688 8.165 0.523 RESID 71 (D): N 128.747 128.747 126.058 2.689 RESID 71 (D): HA 4.235 4.235 4.159 0.076 RESID 71 (D): C 176.119 176.119 176.386 -0.267 RESID 71 (D): CA 55.649 55.649 54.945 0.704 RESID 71 (D): CB 39.629 39.629 40.262 -0.633 RESID 71 (D): H 8.890 8.890 9.139 -0.249 RESID 72 (G): N 100.856 100.856 104.409 -3.553 RESID 72 (G): C 173.149 173.149 173.131 0.018 RESID 72 (G): CA 45.255 45.255 45.085 0.170 RESID 72 (G): H 7.437 7.437 8.360 -0.923 RESID 73 (Q): N 117.716 117.716 114.628 3.088 RESID 73 (Q): HA 4.480 4.480 4.458 0.022 RESID 73 (Q): C 173.981 173.981 173.251 0.730 RESID 73 (Q): CA 53.285 53.285 53.030 0.255 RESID 73 (Q): CB 31.910 31.910 30.773 1.137 RESID 73 (Q): H 6.923 6.923 6.710 0.213 RESID 74 (W): N 123.738 123.738 122.148 1.590 RESID 74 (W): HA 5.813 5.813 5.200 0.613 RESID 74 (W): C 177.239 177.239 177.292 -0.053 RESID 74 (W): CA 56.788 56.788 57.431 -0.643 RESID 74 (W): CB 29.918 29.918 29.647 0.271 RESID 74 (W): H 8.836 8.836 8.824 0.012 RESID 75 (V): N 121.900 121.900 118.775 3.125 RESID 75 (V): HA 4.986 4.986 4.582 0.404 RESID 75 (V): C 172.903 172.903 174.133 -1.230 RESID 75 (V): CA 60.625 60.625 60.166 0.459 RESID 75 (V): CB 36.654 36.654 35.506 1.148 RESID 75 (V): H 10.049 10.049 8.514 1.535 RESID 76 (H): N 119.400 119.400 115.398 4.002 RESID 76 (H): HA 5.578 5.578 5.197 0.381 RESID 76 (H): C 173.084 173.084 173.473 -0.389 RESID 76 (H): CA 54.260 54.260 54.533 -0.274 RESID 76 (H): CB 32.807 32.807 32.546 0.261 RESID 76 (H): H 7.758 7.758 8.118 -0.360 RESID 77 (D): N 121.057 121.057 121.945 -0.888 RESID 77 (D): HA 5.104 5.104 5.250 -0.146 RESID 77 (D): CA 50.464 50.464 50.626 -0.162 RESID 77 (D): CB 42.269 42.269 43.223 -0.954 RESID 77 (D): H 10.717 10.717 8.993 1.724 RESID 78 (P): HA 4.535 4.535 4.553 -0.018 RESID 78 (P): C 177.387 177.387 177.495 -0.108 RESID 78 (P): CA 63.597 63.597 64.343 -0.746 RESID 78 (P): CB 32.326 32.326 32.548 -0.222 RESID 79 (S): N 116.058 116.058 113.725 2.333 RESID 79 (S): HA 4.477 4.477 4.419 0.058 RESID 79 (S): C 173.819 173.819 175.011 -1.192 RESID 79 (S): CA 59.369 59.369 59.382 -0.013 RESID 79 (S): CB 63.875 63.875 63.765 0.110 RESID 79 (S): H 8.853 8.853 8.409 0.444 RESID 80 (E): N 122.620 122.620 120.415 2.205 RESID 80 (E): HA 4.959 4.959 4.694 0.265 RESID 80 (E): CA 53.401 53.401 54.154 -0.753 RESID 80 (E): CB 30.620 30.620 30.075 0.546 RESID 80 (E): H 7.332 7.332 7.836 -0.504 RESID 81 (P): HA 4.439 4.439 4.466 -0.027 RESID 81 (P): C 177.020 177.020 175.464 1.556 RESID 81 (P): CA 63.696 63.696 63.008 0.688 RESID 81 (P): CB 28.219 28.219 30.136 -1.917 RESID 82 (V): N 114.720 114.720 117.976 -3.256 RESID 82 (V): HA 5.467 5.467 4.944 0.523 RESID 82 (V): C 175.787 175.787 175.237 0.550 RESID 82 (V): CA 58.599 58.599 59.288 -0.689 RESID 82 (V): CB 36.758 36.758 33.440 3.318 RESID 82 (V): H 8.221 8.221 7.959 0.262 RESID 83 (V): N 117.999 117.999 122.076 -4.077 RESID 83 (V): HA 4.410 4.410 4.527 -0.117 RESID 83 (V): C 173.384 173.384 174.296 -0.912 RESID 83 (V): CA 59.533 59.533 61.113 -1.580 RESID 83 (V): CB 35.305 35.305 35.960 -0.655 RESID 83 (V): H 8.898 8.898 8.830 0.068 RESID 84 (T): N 120.469 120.469 123.927 -3.458 RESID 84 (T): HA 4.751 4.751 4.423 0.328 RESID 84 (T): C 174.975 174.975 173.835 1.140 RESID 84 (T): CA 61.446 61.446 62.605 -1.159 RESID 84 (T): CB 68.959 68.959 68.550 0.409 RESID 84 (T): H 8.309 8.309 8.320 -0.011 RESID 85 (S): N 123.544 123.544 121.445 2.099 RESID 85 (S): HA 4.533 4.533 4.314 0.219 RESID 85 (S): CA 57.027 57.027 57.143 -0.116 RESID 85 (S): CB 65.264 65.264 64.408 0.856 RESID 85 (S): H 9.137 9.137 8.259 0.878 RESID 86 (Q): HA 4.092 4.092 4.156 -0.064 RESID 86 (Q): C 176.451 176.451 176.117 0.334 RESID 86 (Q): CA 58.070 58.070 58.027 0.043 RESID 86 (Q): CB 28.135 28.135 28.335 -0.200 RESID 87 (L): N 117.032 117.032 118.997 -1.965 RESID 87 (L): HA 4.259 4.259 4.427 -0.168 RESID 87 (L): C 177.470 177.470 177.495 -0.025 RESID 87 (L): CA 54.650 54.650 54.465 0.185 RESID 87 (L): CB 41.676 41.676 40.930 0.746 RESID 87 (L): H 7.692 7.692 8.111 -0.419 RESID 88 (G): N 107.770 107.770 108.844 -1.074 RESID 88 (G): C 174.029 174.029 173.893 0.136 RESID 88 (G): CA 45.262 45.262 45.593 -0.331 RESID 88 (G): H 7.932 7.932 8.174 -0.242 RESID 89 (T): N 112.596 112.596 112.533 0.063 RESID 89 (T): HA 4.259 4.259 4.566 -0.307 RESID 89 (T): C 172.837 172.837 174.365 -1.528 RESID 89 (T): CA 60.743 60.743 59.701 1.042 RESID 89 (T): CB 69.845 69.845 70.044 -0.199 RESID 89 (T): H 7.148 7.148 7.228 -0.080 RESID 90 (I): N 123.927 123.927 127.927 -4.000 RESID 90 (I): HA 4.410 4.410 4.226 0.184 RESID 90 (I): C 175.007 175.007 175.133 -0.126 RESID 90 (I): CA 60.551 60.551 60.337 0.214 RESID 90 (I): CB 38.935 38.935 36.273 2.662 RESID 90 (I): H 8.514 8.514 8.819 -0.305 RESID 91 (N): N 123.450 123.450 123.957 -0.507 RESID 91 (N): HA 5.287 5.287 4.941 0.346 RESID 91 (N): C 175.916 175.916 173.766 2.150 RESID 91 (N): CA 50.976 50.976 51.400 -0.424 RESID 91 (N): CB 42.176 42.176 41.350 0.826 RESID 91 (N): H 8.497 8.497 8.616 -0.119 RESID 92 (N): N 115.675 115.675 116.980 -1.305 RESID 92 (N): HA 5.611 5.611 4.574 1.037 RESID 92 (N): C 173.765 173.765 173.711 0.054 RESID 92 (N): CA 54.812 54.812 53.861 0.951 RESID 92 (N): CB 41.743 41.743 38.951 2.792 RESID 92 (N): H 8.721 8.721 8.469 0.252 RESID 93 (L): N 120.001 120.001 119.805 0.196 RESID 93 (L): HA 5.337 5.337 4.812 0.525 RESID 93 (L): C 175.864 175.864 174.839 1.025 RESID 93 (L): CA 53.522 53.522 54.111 -0.589 RESID 93 (L): CB 47.123 47.123 45.755 1.368 RESID 93 (L): H 7.661 7.661 7.673 -0.012 RESID 94 (I): N 124.682 124.682 124.915 -0.233 RESID 94 (I): HA 4.847 4.847 4.567 0.280 RESID 94 (I): C 172.078 172.078 173.120 -1.042 RESID 94 (I): CA 59.351 59.351 60.270 -0.919 RESID 94 (I): CB 42.091 42.091 42.467 -0.376 RESID 94 (I): H 9.282 9.282 9.162 0.120 RESID 95 (H): N 126.782 126.782 126.431 0.351 RESID 95 (H): HA 5.110 5.110 5.154 -0.044 RESID 95 (H): C 174.655 174.655 174.632 0.023 RESID 95 (H): CA 54.334 54.334 54.589 -0.255 RESID 95 (H): CB 31.399 31.399 30.654 0.745 RESID 95 (H): H 8.690 8.690 8.581 0.109 RESID 96 (V): N 128.616 128.616 125.601 3.015 RESID 96 (V): HA 4.115 4.115 4.325 -0.210 RESID 96 (V): C 175.515 175.515 175.407 0.108 RESID 96 (V): CA 62.502 62.502 62.026 0.476 RESID 96 (V): CB 32.332 32.332 33.370 -1.038 RESID 96 (V): H 9.082 9.082 9.072 0.010 RESID 97 (K): N 128.692 128.692 124.871 3.821 RESID 97 (K): HA 4.550 4.550 4.705 -0.155 RESID 97 (K): C 176.019 176.019 175.117 0.902 RESID 97 (K): CA 55.091 55.091 54.789 0.302 RESID 97 (K): CB 34.588 34.588 35.376 -0.788 RESID 97 (K): H 8.708 8.708 8.386 0.322 RESID 98 (K): N 122.635 122.635 119.258 3.377 RESID 98 (K): HA 4.122 4.122 4.551 -0.429 RESID 98 (K): C 176.947 176.947 175.912 1.035 RESID 98 (K): CA 57.232 57.232 55.988 1.244 RESID 98 (K): CB 32.849 32.849 33.530 -0.681 RESID 98 (K): H 8.717 8.717 8.311 0.406 RESID 99 (S): N 116.737 116.737 115.560 1.177 RESID 99 (S): HA 4.357 4.357 4.337 0.020 RESID 99 (S): C 174.335 174.335 173.492 0.843 RESID 99 (S): CA 58.240 58.240 57.531 0.709 RESID 99 (S): CB 63.664 63.664 63.335 0.329 RESID 99 (S): H 8.393 8.393 8.633 -0.240 RESID 100 (D): N 122.287 122.287 121.852 0.435 RESID 100 (D): HA 4.526 4.526 4.522 0.004 RESID 100 (D): C 175.823 175.823 176.867 -1.044 RESID 100 (D): CA 54.813 54.813 55.392 -0.578 RESID 100 (D): CB 40.938 40.938 41.179 -0.241 RESID 100 (D): H 8.288 8.288 8.240 0.048 RESID 101 (F): N 118.668 118.668 114.904 3.764 RESID 101 (F): HA 4.575 4.575 4.564 0.011 RESID 101 (F): C 175.279 175.279 176.167 -0.888 RESID 101 (F): CA 57.462 57.462 58.707 -1.245 RESID 101 (F): CB 39.557 39.557 38.987 0.570 RESID 101 (F): H 7.923 7.923 7.619 0.304 RESID 102 (E): N 122.081 122.081 118.755 3.326 RESID 102 (E): HA 4.180 4.180 3.734 0.446 RESID 102 (E): C 175.388 175.388 175.970 -0.582 RESID 102 (E): CA 56.308 56.308 57.452 -1.144 RESID 102 (E): CB 30.585 30.585 29.092 1.493 RESID 102 (E): H 8.138 8.138 7.513 0.625 RESID 103 (V): N 120.545 120.545 118.222 2.323 RESID 103 (V): HA 4.024 4.024 3.644 0.380 RESID 103 (V): C 175.359 175.359 175.972 -0.613 RESID 103 (V): CA 61.673 61.673 61.910 -0.237 RESID 103 (V): CB 33.098 33.098 32.116 0.982 RESID 103 (V): H 7.934 7.934 7.354 0.580 RESID 104 (F): N 124.359 124.359 121.188 3.171 RESID 104 (F): HA 4.695 4.695 4.596 0.099 RESID 104 (F): C 174.530 174.530 176.244 -1.714 RESID 104 (F): CA 57.140 57.140 58.603 -1.464 RESID 104 (F): CB 39.964 39.964 39.458 0.506 RESID 104 (F): H 8.340 8.340 8.045 0.295 N HA C CA CB H RESID 3 (M): -1.628 0.077 -0.056 -1.317 -1.115 0.134 RESID 4 (G): 2.288 ----- 0.359 0.707 ----- 0.550 RESID 5 (I): -2.745 -0.212 0.585 0.101 -1.672 -0.277 RESID 6 (R): -0.276 -0.236 -0.695 0.363 -0.269 -0.006 RESID 7 (N): 4.732 -0.282 0.322 2.041 0.733 -0.493 RESID 8 (S): 4.653 ----- 0.853 0.076 -0.107 -0.068 RESID 9 (D): 2.274 -0.133 0.787 -0.257 -0.114 -0.208 RESID 10 (S): -0.166 -0.509 1.747 1.129 -2.303 0.134 RESID 11 (V): 1.920 -0.233 1.480 0.688 -1.332 -0.205 RESID 12 (K): 1.487 ----- ----- ----- ----- -0.141 RESID 13 (P): ----- 0.086 0.239 -0.632 0.323 ----- RESID 14 (T): -0.524 -0.124 0.042 0.061 -0.228 0.525 RESID 15 (Q): 2.276 0.007 -0.621 -0.517 0.160 0.010 RESID 16 (Q): 2.205 -0.122 0.428 0.421 0.460 -0.007 RESID 17 (A): 0.016 -0.201 0.667 -0.075 -1.082 0.004 RESID 18 (R): -0.009 -0.051 ----- -0.743 1.298 -0.194 RESID 19 (P): ----- 0.172 -0.603 0.482 -0.193 ----- RESID 20 (T): 7.498 -0.046 -2.300 2.443 1.365 1.045 RESID 21 (V): 1.784 0.372 0.728 -0.221 0.380 0.308 RESID 22 (I): 3.492 -0.238 -0.759 -0.919 -2.823 0.750 RESID 23 (R): 0.245 0.424 -0.387 -1.090 2.707 -0.094 RESID 24 (W): -4.911 -0.155 3.652 -0.618 0.221 0.037 RESID 25 (S): 1.543 -0.019 ----- 1.263 -0.992 0.785 RESID 26 (E): ----- -0.298 -0.343 -1.292 -1.290 ----- RESID 27 (G): 1.430 ----- -1.396 -0.570 ----- -0.262 RESID 28 (G): -2.341 ----- -2.489 -0.802 ----- -0.090 RESID 29 (K): 2.457 0.155 1.362 0.852 0.397 1.779 RESID 30 (E): 3.200 -0.286 -0.386 0.713 0.677 0.966 RESID 31 (V): 1.452 -0.043 -0.724 0.824 2.676 -0.611 RESID 32 (F): -1.032 0.163 0.490 -1.456 0.338 0.691 RESID 33 (I): -4.820 -0.087 -0.096 0.402 1.522 0.150 RESID 34 (S): -4.659 -0.300 -1.276 0.308 2.012 -0.132 RESID 35 (G): -2.363 ----- 0.438 1.852 ----- 0.121 RESID 36 (S): -1.077 -0.904 0.250 0.374 -1.421 1.018 RESID 37 (F): 1.846 0.162 -0.284 -1.582 -0.181 -1.556 RESID 38 (N): 3.685 0.250 0.996 -0.555 -2.600 -0.398 RESID 39 (N): -1.215 -0.171 -1.709 0.357 -0.209 0.011 RESID 40 (W): -0.246 -0.123 0.488 -0.350 -1.662 0.716 RESID 41 (S): -1.525 -0.363 1.119 1.477 0.535 -0.898 RESID 42 (T): -3.183 0.220 2.390 -2.143 0.829 -0.714 RESID 43 (K): -4.104 0.146 -1.467 0.340 0.056 0.194 RESID 44 (I): 1.560 0.088 ----- 0.201 1.494 0.558 RESID 45 (P): ----- 0.024 -1.750 0.203 -0.072 ----- RESID 46 (L): -2.987 -0.047 ----- 1.690 -0.128 0.675 RESID 47 (I): ----- 0.490 -0.168 -1.673 2.557 ----- RESID 48 (K): -1.213 0.058 0.659 -0.239 0.173 0.315 RESID 49 (S): 2.882 -0.105 ----- -0.186 -2.163 0.517 RESID 50 (H): ----- -0.258 ----- -0.605 -1.993 ----- RESID 51 (N): ----- 0.074 -0.488 -0.564 -0.300 ----- RESID 52 (D): 5.236 0.449 -0.076 0.234 1.473 0.660 RESID 53 (F): 0.700 0.333 -0.300 -0.994 1.414 -0.218 RESID 54 (V): 4.720 0.449 ----- 0.942 0.631 1.216 RESID 55 (A): ----- -0.051 -0.674 0.028 -0.807 ----- RESID 56 (I): -1.034 0.157 0.817 0.659 0.107 -0.398 RESID 57 (L): 3.987 -0.078 -0.380 -0.806 -0.031 0.806 RESID 58 (D): 3.535 -0.065 -0.583 -1.056 -0.755 0.404 RESID 59 (L): -1.066 -0.231 ----- -0.313 -0.201 0.031 RESID 60 (P): ----- 0.102 -0.511 -0.617 0.008 ----- RESID 61 (E): -2.983 -0.151 0.427 -0.272 1.535 -0.141 RESID 62 (G): -2.392 ----- -0.132 -1.326 ----- 0.942 RESID 63 (E): -2.931 -0.156 0.143 -0.138 -0.585 -0.390 RESID 64 (H): -1.043 -0.234 0.698 0.807 1.229 -0.159 RESID 65 (Q): 3.276 0.899 1.083 -1.077 0.581 -0.270 RESID 66 (Y): -3.524 -0.150 -2.350 2.234 -0.793 1.259 RESID 67 (K): 0.451 -0.196 -1.624 1.697 0.378 0.578 RESID 68 (F): -3.758 0.276 -1.626 0.453 0.255 0.140 RESID 69 (F): 2.091 -0.158 1.343 -0.746 -0.570 0.354 RESID 70 (V): 1.996 -0.226 0.005 1.000 -1.486 0.523 RESID 71 (D): 2.689 0.076 -0.267 0.704 -0.633 -0.249 RESID 72 (G): -3.553 ----- 0.018 0.170 ----- -0.923 RESID 73 (Q): 3.088 0.022 0.730 0.255 1.137 0.213 RESID 74 (W): 1.590 0.613 -0.053 -0.643 0.271 0.012 RESID 75 (V): 3.125 0.404 -1.230 0.459 1.148 1.535 RESID 76 (H): 4.002 0.381 -0.389 -0.274 0.261 -0.360 RESID 77 (D): -0.888 -0.146 ----- -0.162 -0.954 1.724 RESID 78 (P): ----- -0.018 -0.108 -0.746 -0.222 ----- RESID 79 (S): 2.333 0.058 -1.192 -0.013 0.110 0.444 RESID 80 (E): 2.205 0.265 ----- -0.753 0.546 -0.504 RESID 81 (P): ----- -0.027 1.556 0.688 -1.917 ----- RESID 82 (V): -3.256 0.523 0.550 -0.689 3.318 0.262 RESID 83 (V): -4.077 -0.117 -0.912 -1.580 -0.655 0.068 RESID 84 (T): -3.458 0.328 1.140 -1.159 0.409 -0.011 RESID 85 (S): 2.099 0.219 ----- -0.116 0.856 0.878 RESID 86 (Q): ----- -0.064 0.334 0.043 -0.200 ----- RESID 87 (L): -1.965 -0.168 -0.025 0.185 0.746 -0.419 RESID 88 (G): -1.074 ----- 0.136 -0.331 ----- -0.242 RESID 89 (T): 0.063 -0.307 -1.528 1.042 -0.199 -0.080 RESID 90 (I): -4.000 0.184 -0.126 0.214 2.662 -0.305 RESID 91 (N): -0.507 0.346 2.150 -0.424 0.826 -0.119 RESID 92 (N): -1.305 1.037 0.054 0.951 2.792 0.252 RESID 93 (L): 0.196 0.525 1.025 -0.589 1.368 -0.012 RESID 94 (I): -0.233 0.280 -1.042 -0.919 -0.376 0.120 RESID 95 (H): 0.351 -0.044 0.023 -0.255 0.745 0.109 RESID 96 (V): 3.015 -0.210 0.108 0.476 -1.038 0.010 RESID 97 (K): 3.821 -0.155 0.902 0.302 -0.788 0.322 RESID 98 (K): 3.377 -0.429 1.035 1.244 -0.681 0.406 RESID 99 (S): 1.177 0.020 0.843 0.709 0.329 -0.240 RESID 100 (D): 0.435 0.004 -1.044 -0.578 -0.241 0.048 RESID 101 (F): 3.764 0.011 -0.888 -1.245 0.570 0.304 RESID 102 (E): 3.326 0.446 -0.582 -1.144 1.493 0.625 RESID 103 (V): 2.323 0.380 -0.613 -0.237 0.982 0.580 RESID 104 (F): 3.171 0.099 -1.714 -1.464 0.506 0.295 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 91 Average Difference: -0.554 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 107 Average Difference: -0.009 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 91 Average Difference: 0.027 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 102 Average Difference: 0.032 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 95 Average Difference: -0.121 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 91 Average Difference: -0.174 +/- 0.560 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 122.419 7.190 RESID 2 (A): HA 4.336 4.336 4.716 -0.380 RESID 2 (A): C 177.730 177.730 177.358 0.372 RESID 2 (A): CA 52.590 52.590 51.404 1.187 RESID 2 (A): CB 19.509 19.509 20.315 -0.806 RESID 2 (A): H 8.252 8.252 8.134 0.118 RESID 3 (M): N 119.597 119.597 121.695 -2.098 RESID 3 (M): HA 4.457 4.457 4.553 -0.096 RESID 3 (M): C 176.640 176.640 176.428 0.212 RESID 3 (M): CA 55.433 55.433 55.436 -0.003 RESID 3 (M): CB 32.141 32.141 32.708 -0.567 RESID 3 (M): H 8.526 8.526 8.339 0.187 RESID 4 (G): N 110.104 110.104 113.122 -3.018 RESID 4 (G): C 173.846 173.846 173.234 0.612 RESID 4 (G): CA 45.289 45.289 44.579 0.710 RESID 4 (G): H 8.388 8.388 8.646 -0.258 RESID 5 (I): N 120.177 120.177 118.218 1.959 RESID 5 (I): HA 4.142 4.142 4.800 -0.658 RESID 5 (I): C 176.245 176.245 174.216 2.029 RESID 5 (I): CA 60.706 60.706 60.130 0.576 RESID 5 (I): CB 38.686 38.686 40.693 -2.007 RESID 5 (I): H 7.995 7.995 8.520 -0.525 RESID 6 (R): N 125.295 125.295 127.416 -2.121 RESID 6 (R): HA 4.347 4.347 4.622 -0.275 RESID 6 (R): C 174.908 174.908 174.216 0.692 RESID 6 (R): CA 55.812 55.812 56.280 -0.468 RESID 6 (R): CB 30.829 30.829 31.080 -0.251 RESID 6 (R): H 8.451 8.451 8.891 -0.440 RESID 7 (N): N 125.979 125.979 121.087 4.892 RESID 7 (N): HA 4.483 4.483 4.726 -0.243 RESID 7 (N): C 175.993 175.993 173.684 2.309 RESID 7 (N): CA 54.699 54.699 52.254 2.445 RESID 7 (N): CB 40.744 40.744 39.163 1.581 RESID 7 (N): H 8.072 8.072 8.099 -0.027 RESID 8 (S): N 120.939 120.939 115.052 5.887 RESID 8 (S): C 174.402 174.402 174.077 0.325 RESID 8 (S): CA 58.678 58.678 58.528 0.150 RESID 8 (S): CB 63.735 63.735 64.231 -0.496 RESID 8 (S): H 8.363 8.363 8.393 -0.030 RESID 9 (D): N 122.169 122.169 121.916 0.253 RESID 9 (D): HA 4.612 4.612 4.547 0.065 RESID 9 (D): C 176.302 176.302 176.403 -0.101 RESID 9 (D): CA 54.667 54.667 54.114 0.553 RESID 9 (D): CB 41.092 41.092 40.555 0.537 RESID 9 (D): H 8.334 8.334 8.631 -0.297 RESID 10 (S): N 115.330 115.330 117.339 -2.009 RESID 10 (S): HA 4.408 4.408 4.445 -0.037 RESID 10 (S): C 174.338 174.338 173.749 0.589 RESID 10 (S): CA 58.421 58.421 58.247 0.174 RESID 10 (S): CB 63.749 63.749 63.380 0.369 RESID 10 (S): H 8.130 8.130 8.026 0.104 RESID 11 (V): N 121.719 121.719 124.806 -3.087 RESID 11 (V): HA 4.088 4.088 4.251 -0.163 RESID 11 (V): C 175.837 175.837 175.118 0.719 RESID 11 (V): CA 61.972 61.972 61.090 0.882 RESID 11 (V): CB 32.508 32.508 35.336 -2.828 RESID 11 (V): H 8.040 8.040 8.166 -0.126 RESID 12 (K): N 126.544 126.544 123.912 2.632 RESID 12 (K): H 8.349 8.349 8.337 0.012 RESID 13 (P): HA 4.459 4.459 4.377 0.082 RESID 13 (P): C 177.038 177.038 176.793 0.245 RESID 13 (P): CA 62.868 62.868 64.302 -1.435 RESID 13 (P): CB 32.182 32.182 32.174 0.008 RESID 14 (T): N 114.515 114.515 112.125 2.390 RESID 14 (T): HA 4.255 4.255 4.436 -0.181 RESID 14 (T): C 174.477 174.477 174.282 0.195 RESID 14 (T): CA 61.813 61.813 60.361 1.452 RESID 14 (T): CB 69.675 69.675 70.462 -0.787 RESID 14 (T): H 8.234 8.234 7.715 0.519 RESID 15 (Q): N 122.586 122.586 119.248 3.338 RESID 15 (Q): HA 4.346 4.346 4.226 0.120 RESID 15 (Q): C 175.452 175.452 175.955 -0.503 RESID 15 (Q): CA 55.562 55.562 56.769 -1.207 RESID 15 (Q): CB 29.535 29.535 29.422 0.112 RESID 15 (Q): H 8.380 8.380 8.430 -0.050 RESID 16 (Q): N 122.137 122.137 119.895 2.242 RESID 16 (Q): HA 4.260 4.260 4.378 -0.118 RESID 16 (Q): C 175.050 175.050 174.833 0.217 RESID 16 (Q): CA 55.542 55.542 55.523 0.019 RESID 16 (Q): CB 29.726 29.726 29.077 0.649 RESID 16 (Q): H 8.457 8.457 8.512 -0.055 RESID 17 (A): N 125.292 125.292 125.395 -0.103 RESID 17 (A): HA 4.311 4.311 4.466 -0.155 RESID 17 (A): C 176.628 176.628 175.880 0.748 RESID 17 (A): CA 51.712 51.712 51.997 -0.285 RESID 17 (A): CB 19.967 19.967 20.858 -0.891 RESID 17 (A): H 8.323 8.323 8.307 0.016 RESID 18 (R): N 122.106 122.106 121.236 0.870 RESID 18 (R): HA 4.621 4.621 4.613 0.008 RESID 18 (R): CA 53.226 53.226 53.700 -0.473 RESID 18 (R): CB 30.775 30.775 30.621 0.154 RESID 18 (R): H 8.591 8.591 8.700 -0.109 RESID 19 (P): HA 4.584 4.584 4.450 0.134 RESID 19 (P): C 176.098 176.098 176.262 -0.164 RESID 19 (P): CA 62.961 62.961 62.525 0.436 RESID 19 (P): CB 32.145 32.145 32.341 -0.196 RESID 20 (T): N 121.694 121.694 113.701 7.993 RESID 20 (T): HA 4.228 4.228 4.294 -0.066 RESID 20 (T): C 172.413 172.413 174.317 -1.904 RESID 20 (T): CA 62.891 62.891 60.037 2.854 RESID 20 (T): CB 71.036 71.036 69.857 1.179 RESID 20 (T): H 9.046 9.046 8.127 0.919 RESID 21 (V): N 127.141 127.141 125.831 1.310 RESID 21 (V): HA 4.547 4.547 4.180 0.367 RESID 21 (V): C 175.345 175.345 174.293 1.052 RESID 21 (V): CA 61.780 61.780 61.677 0.103 RESID 21 (V): CB 32.259 32.259 31.355 0.904 RESID 21 (V): H 8.572 8.572 8.443 0.129 RESID 22 (I): N 130.341 130.341 126.598 3.743 RESID 22 (I): HA 4.293 4.293 4.519 -0.226 RESID 22 (I): C 173.794 173.794 174.391 -0.597 RESID 22 (I): CA 59.451 59.451 60.645 -1.194 RESID 22 (I): CB 39.664 39.664 42.126 -2.462 RESID 22 (I): H 8.913 8.913 7.981 0.932 RESID 23 (R): N 125.596 125.596 125.386 0.210 RESID 23 (R): HA 5.509 5.509 5.146 0.363 RESID 23 (R): C 174.125 174.125 174.414 -0.289 RESID 23 (R): CA 54.005 54.005 54.953 -0.948 RESID 23 (R): CB 34.584 34.584 31.875 2.709 RESID 23 (R): H 8.595 8.595 8.651 -0.056 RESID 24 (W): N 123.124 123.124 127.874 -4.750 RESID 24 (W): HA 4.787 4.787 4.881 -0.094 RESID 24 (W): C 177.208 177.208 173.738 3.470 RESID 24 (W): CA 55.974 55.974 56.241 -0.267 RESID 24 (W): CB 32.407 32.407 32.394 0.013 RESID 24 (W): H 9.098 9.098 9.031 0.067 RESID 25 (S): N 123.623 123.623 120.001 3.622 RESID 25 (S): HA 4.827 4.827 4.497 0.330 RESID 25 (S): CA 58.442 58.442 56.792 1.650 RESID 25 (S): CB 63.993 63.993 64.805 -0.812 RESID 25 (S): H 8.837 8.837 7.685 1.152 RESID 26 (E): HA 4.141 4.141 4.281 -0.140 RESID 26 (E): C 175.915 175.915 175.848 0.067 RESID 26 (E): CA 55.264 55.264 56.731 -1.467 RESID 26 (E): CB 29.284 29.284 30.429 -1.145 RESID 27 (G): N 109.186 109.186 108.823 0.363 RESID 27 (G): C 173.380 173.380 174.142 -0.762 RESID 27 (G): CA 44.632 44.632 44.774 -0.142 RESID 27 (G): H 8.434 8.434 8.203 0.231 RESID 28 (G): N 106.478 106.478 107.411 -0.933 RESID 28 (G): C 172.572 172.572 175.019 -2.447 RESID 28 (G): CA 43.697 43.697 44.081 -0.384 RESID 28 (G): H 7.948 7.948 7.814 0.134 RESID 29 (K): N 120.742 120.742 118.973 1.769 RESID 29 (K): HA 4.615 4.615 4.431 0.184 RESID 29 (K): C 177.173 177.173 176.568 0.605 RESID 29 (K): CA 57.951 57.951 57.221 0.730 RESID 29 (K): CB 33.835 33.835 32.852 0.982 RESID 29 (K): H 10.077 10.077 8.357 1.720 RESID 30 (E): N 121.578 121.578 118.258 3.320 RESID 30 (E): HA 4.197 4.197 4.580 -0.383 RESID 30 (E): C 173.541 173.541 174.111 -0.570 RESID 30 (E): CA 55.980 55.980 55.753 0.227 RESID 30 (E): CB 32.473 32.473 31.567 0.906 RESID 30 (E): H 8.810 8.810 7.852 0.958 RESID 31 (V): N 124.182 124.182 117.996 6.186 RESID 31 (V): HA 4.540 4.540 5.176 -0.636 RESID 31 (V): C 173.552 173.552 173.658 -0.106 RESID 31 (V): CA 61.235 61.235 59.525 1.710 RESID 31 (V): CB 35.261 35.261 33.787 1.474 RESID 31 (V): H 7.704 7.704 8.385 -0.681 RESID 32 (F): N 123.930 123.930 122.874 1.056 RESID 32 (F): HA 5.567 5.567 5.586 -0.019 RESID 32 (F): C 174.872 174.872 174.661 0.211 RESID 32 (F): CA 54.985 54.985 56.075 -1.090 RESID 32 (F): CB 44.349 44.349 43.744 0.605 RESID 32 (F): H 8.856 8.856 8.205 0.651 RESID 33 (I): N 116.493 116.493 121.172 -4.679 RESID 33 (I): HA 5.480 5.480 5.574 -0.094 RESID 33 (I): C 174.067 174.067 174.291 -0.224 RESID 33 (I): CA 59.509 59.509 59.111 0.398 RESID 33 (I): CB 43.294 43.294 41.626 1.668 RESID 33 (I): H 9.316 9.316 9.010 0.306 RESID 34 (S): N 116.962 116.962 122.288 -5.326 RESID 34 (S): HA 4.496 4.496 4.797 -0.301 RESID 34 (S): C 170.691 170.691 172.113 -1.422 RESID 34 (S): CA 57.343 57.343 56.583 0.760 RESID 34 (S): CB 67.249 67.249 65.094 2.155 RESID 34 (S): H 8.518 8.518 8.539 -0.021 RESID 35 (G): N 106.806 106.806 108.897 -2.091 RESID 35 (G): C 172.451 172.451 172.204 0.247 RESID 35 (G): CA 45.061 45.061 43.287 1.774 RESID 35 (G): H 7.200 7.200 6.795 0.405 RESID 36 (S): N 115.550 115.550 116.281 -0.731 RESID 36 (S): HA 3.388 3.388 4.309 -0.921 RESID 36 (S): C 177.094 177.094 176.850 0.244 RESID 36 (S): CA 60.882 60.882 59.810 1.072 RESID 36 (S): CB 61.978 61.978 63.471 -1.494 RESID 36 (S): H 8.952 8.952 7.988 0.964 RESID 37 (F): N 118.633 118.633 116.458 2.175 RESID 37 (F): HA 4.461 4.461 4.275 0.186 RESID 37 (F): C 175.254 175.254 175.630 -0.376 RESID 37 (F): CA 56.756 56.756 58.431 -1.675 RESID 37 (F): CB 37.763 37.763 37.844 -0.081 RESID 37 (F): H 6.475 6.475 8.076 -1.601 RESID 38 (N): N 119.885 119.885 116.024 3.861 RESID 38 (N): HA 4.940 4.940 4.676 0.264 RESID 38 (N): C 175.954 175.954 174.937 1.017 RESID 38 (N): CA 51.281 51.281 51.824 -0.543 RESID 38 (N): CB 37.201 37.201 39.816 -2.615 RESID 38 (N): H 6.610 6.610 7.040 -0.430 RESID 39 (N): N 117.264 117.264 118.484 -1.220 RESID 39 (N): HA 4.310 4.310 4.484 -0.174 RESID 39 (N): C 173.171 173.171 174.871 -1.700 RESID 39 (N): CA 54.788 54.788 54.407 0.381 RESID 39 (N): CB 36.994 36.994 37.186 -0.192 RESID 39 (N): H 7.822 7.822 7.798 0.024 RESID 40 (W): N 113.463 113.463 113.723 -0.260 RESID 40 (W): HA 4.001 4.001 4.189 -0.188 RESID 40 (W): C 177.457 177.457 176.361 1.096 RESID 40 (W): CA 57.585 57.585 57.938 -0.353 RESID 40 (W): CB 24.787 24.787 26.186 -1.399 RESID 40 (W): H 8.300 8.300 7.687 0.613 RESID 41 (S): N 113.321 113.321 113.991 -0.670 RESID 41 (S): HA 4.216 4.216 4.653 -0.437 RESID 41 (S): C 174.913 174.913 174.083 0.830 RESID 41 (S): CA 60.460 60.460 58.871 1.589 RESID 41 (S): CB 64.591 64.591 64.433 0.159 RESID 41 (S): H 7.549 7.549 8.427 -0.878 RESID 42 (T): N 112.097 112.097 114.394 -2.297 RESID 42 (T): HA 4.576 4.576 4.387 0.189 RESID 42 (T): C 174.798 174.798 172.360 2.438 RESID 42 (T): CA 59.920 59.920 61.811 -1.891 RESID 42 (T): CB 71.457 71.457 70.302 1.155 RESID 42 (T): H 7.088 7.088 7.805 -0.717 RESID 43 (K): N 122.104 122.104 124.705 -2.601 RESID 43 (K): HA 4.672 4.672 4.591 0.081 RESID 43 (K): C 174.839 174.839 176.062 -1.223 RESID 43 (K): CA 55.293 55.293 54.817 0.476 RESID 43 (K): CB 33.338 33.338 33.847 -0.509 RESID 43 (K): H 8.466 8.466 8.237 0.229 RESID 44 (I): N 128.655 128.655 125.665 2.990 RESID 44 (I): HA 4.628 4.628 4.653 -0.025 RESID 44 (I): CA 58.572 58.572 57.876 0.696 RESID 44 (I): CB 40.104 40.104 39.166 0.938 RESID 44 (I): H 9.596 9.596 8.890 0.706 RESID 45 (P): HA 4.305 4.305 4.160 0.145 RESID 45 (P): C 174.315 174.315 176.089 -1.774 RESID 45 (P): CA 62.731 62.731 62.572 0.159 RESID 45 (P): CB 32.246 32.246 32.187 0.059 RESID 46 (L): N 122.198 122.198 127.174 -4.976 RESID 46 (L): HA 4.513 4.513 4.583 -0.070 RESID 46 (L): CA 55.553 55.553 53.631 1.922 RESID 46 (L): CB 42.810 42.810 42.618 0.192 RESID 46 (L): H 8.157 8.157 7.614 0.543 RESID 47 (I): HA 4.350 4.350 3.841 0.509 RESID 47 (I): C 175.903 175.903 176.468 -0.565 RESID 47 (I): CA 59.414 59.414 61.213 -1.799 RESID 47 (I): CB 39.396 39.396 36.737 2.659 RESID 48 (K): N 128.033 128.033 128.505 -0.472 RESID 48 (K): HA 3.906 3.906 3.818 0.088 RESID 48 (K): C 176.252 176.252 175.724 0.528 RESID 48 (K): CA 56.702 56.702 56.694 0.008 RESID 48 (K): CB 32.596 32.596 32.701 -0.105 RESID 48 (K): H 8.661 8.661 8.253 0.408 RESID 49 (S): N 122.194 122.194 118.632 3.562 RESID 49 (S): HA 4.367 4.367 4.702 -0.335 RESID 49 (S): CA 56.282 56.282 56.524 -0.242 RESID 49 (S): CB 62.849 62.849 64.534 -1.685 RESID 49 (S): H 8.638 8.638 8.305 0.333 RESID 50 (H): HA 4.042 4.042 4.366 -0.324 RESID 50 (H): CA 57.984 57.984 58.389 -0.405 RESID 50 (H): CB 27.897 27.897 29.889 -1.992 RESID 51 (N): HA 4.715 4.715 4.591 0.124 RESID 51 (N): C 174.091 174.091 174.225 -0.134 RESID 51 (N): CA 53.776 53.776 53.902 -0.126 RESID 51 (N): CB 39.134 39.134 39.356 -0.222 RESID 52 (D): N 119.149 119.149 115.008 4.141 RESID 52 (D): HA 4.962 4.962 4.558 0.404 RESID 52 (D): C 174.069 174.069 173.981 0.088 RESID 52 (D): CA 53.544 53.544 53.475 0.069 RESID 52 (D): CB 43.556 43.556 41.721 1.835 RESID 52 (D): H 8.031 8.031 7.441 0.590 RESID 53 (F): N 118.169 118.169 117.588 0.581 RESID 53 (F): HA 5.150 5.150 4.602 0.548 RESID 53 (F): C 175.583 175.583 175.279 0.304 RESID 53 (F): CA 57.372 57.372 58.535 -1.163 RESID 53 (F): CB 41.891 41.891 39.945 1.946 RESID 53 (F): H 8.534 8.534 8.832 -0.298 RESID 54 (V): N 118.983 118.983 122.094 -3.111 RESID 54 (V): HA 5.325 5.325 4.558 0.767 RESID 54 (V): CA 60.134 60.134 60.634 -0.500 RESID 54 (V): CB 36.749 36.749 36.638 0.112 RESID 54 (V): H 9.324 9.324 8.124 1.200 RESID 55 (A): HA 4.707 4.707 4.772 -0.065 RESID 55 (A): C 174.786 174.786 175.522 -0.736 RESID 55 (A): CA 50.887 50.887 50.403 0.484 RESID 55 (A): CB 21.688 21.688 22.500 -0.812 RESID 56 (I): N 120.457 120.457 120.049 0.408 RESID 56 (I): HA 4.552 4.552 4.362 0.190 RESID 56 (I): C 175.419 175.419 174.529 0.890 RESID 56 (I): CA 60.922 60.922 59.900 1.022 RESID 56 (I): CB 38.491 38.491 37.994 0.497 RESID 56 (I): H 8.239 8.239 8.617 -0.378 RESID 57 (L): N 127.392 127.392 122.527 4.865 RESID 57 (L): HA 4.506 4.506 4.588 -0.082 RESID 57 (L): C 175.108 175.108 175.232 -0.124 RESID 57 (L): CA 52.742 52.742 53.473 -0.731 RESID 57 (L): CB 45.170 45.170 45.240 -0.070 RESID 57 (L): H 8.828 8.828 7.926 0.902 RESID 58 (D): N 124.255 124.255 120.451 3.804 RESID 58 (D): HA 4.628 4.628 4.752 -0.124 RESID 58 (D): C 175.066 175.066 175.575 -0.509 RESID 58 (D): CA 52.941 52.941 53.888 -0.947 RESID 58 (D): CB 39.707 39.707 40.240 -0.533 RESID 58 (D): H 8.571 8.571 8.192 0.379 RESID 59 (L): N 124.092 124.092 125.272 -1.180 RESID 59 (L): HA 4.535 4.535 4.771 -0.236 RESID 59 (L): CA 50.873 50.873 51.209 -0.336 RESID 59 (L): CB 43.034 43.034 43.149 -0.115 RESID 59 (L): H 7.681 7.681 7.790 -0.109 RESID 60 (P): HA 4.601 4.601 4.503 0.098 RESID 60 (P): C 175.599 175.599 176.045 -0.446 RESID 60 (P): CA 61.482 61.482 62.115 -0.634 RESID 60 (P): CB 32.668 32.668 32.708 -0.040 RESID 61 (E): N 119.164 119.164 121.830 -2.666 RESID 61 (E): HA 3.859 3.859 4.053 -0.194 RESID 61 (E): C 176.121 176.121 175.786 0.335 RESID 61 (E): CA 57.458 57.458 57.520 -0.062 RESID 61 (E): CB 30.249 30.249 28.682 1.567 RESID 61 (E): H 8.500 8.500 8.665 -0.165 RESID 62 (G): N 111.529 111.529 113.595 -2.066 RESID 62 (G): C 171.313 171.313 171.338 -0.025 RESID 62 (G): CA 43.469 43.469 45.013 -1.544 RESID 62 (G): H 8.845 8.845 7.766 1.079 RESID 63 (E): N 119.100 119.100 121.623 -2.523 RESID 63 (E): HA 4.782 4.782 4.841 -0.059 RESID 63 (E): C 175.530 175.530 175.196 0.334 RESID 63 (E): CA 54.978 54.978 54.464 0.514 RESID 63 (E): CB 31.383 31.383 31.307 0.076 RESID 63 (E): H 8.015 8.015 8.359 -0.344 RESID 64 (H): N 121.786 121.786 122.951 -1.165 RESID 64 (H): HA 4.817 4.817 4.992 -0.175 RESID 64 (H): C 174.358 174.358 173.271 1.087 RESID 64 (H): CA 54.970 54.970 53.952 1.018 RESID 64 (H): CB 34.109 34.109 33.130 0.979 RESID 64 (H): H 8.830 8.830 8.704 0.126 RESID 65 (Q): N 121.667 121.667 118.334 3.333 RESID 65 (Q): HA 5.761 5.761 4.816 0.945 RESID 65 (Q): C 175.833 175.833 174.738 1.095 RESID 65 (Q): CA 53.833 53.833 55.001 -1.168 RESID 65 (Q): CB 32.265 32.265 31.581 0.684 RESID 65 (Q): H 8.637 8.637 8.904 -0.267 RESID 66 (Y): N 116.908 116.908 120.086 -3.178 RESID 66 (Y): HA 5.175 5.175 5.382 -0.207 RESID 66 (Y): C 171.751 171.751 174.056 -2.305 RESID 66 (Y): CA 56.983 56.983 54.748 2.235 RESID 66 (Y): CB 40.730 40.730 41.639 -0.909 RESID 66 (Y): H 8.894 8.894 7.575 1.319 RESID 67 (K): N 118.307 118.307 118.093 0.214 RESID 67 (K): HA 4.633 4.633 4.737 -0.104 RESID 67 (K): C 173.317 173.317 174.968 -1.651 RESID 67 (K): CA 56.876 56.876 54.974 1.903 RESID 67 (K): CB 37.200 37.200 36.880 0.320 RESID 67 (K): H 8.927 8.927 8.392 0.535 RESID 68 (F): N 118.691 118.691 122.510 -3.819 RESID 68 (F): HA 5.531 5.531 5.309 0.222 RESID 68 (F): C 173.861 173.861 175.521 -1.660 RESID 68 (F): CA 56.948 56.948 56.755 0.193 RESID 68 (F): CB 41.272 41.272 41.350 -0.078 RESID 68 (F): H 8.436 8.436 8.332 0.104 RESID 69 (F): N 125.718 125.718 123.643 2.075 RESID 69 (F): HA 4.723 4.723 4.961 -0.238 RESID 69 (F): C 174.574 174.574 173.235 1.339 RESID 69 (F): CA 55.836 55.836 56.644 -0.808 RESID 69 (F): CB 40.156 40.156 40.631 -0.475 RESID 69 (F): H 9.000 9.000 8.650 0.350 RESID 70 (V): N 126.808 126.808 125.720 1.088 RESID 70 (V): HA 4.323 4.323 4.197 0.126 RESID 70 (V): C 175.641 175.641 175.445 0.196 RESID 70 (V): CA 60.508 60.508 58.910 1.598 RESID 70 (V): CB 33.470 33.470 34.028 -0.557 RESID 70 (V): H 8.688 8.688 7.939 0.749 RESID 71 (D): N 128.747 128.747 126.069 2.678 RESID 71 (D): HA 4.235 4.235 4.194 0.041 RESID 71 (D): C 176.119 176.119 176.464 -0.345 RESID 71 (D): CA 55.649 55.649 54.644 1.005 RESID 71 (D): CB 39.629 39.629 40.121 -0.492 RESID 71 (D): H 8.890 8.890 9.120 -0.230 RESID 72 (G): N 100.856 100.856 104.366 -3.510 RESID 72 (G): C 173.149 173.149 173.161 -0.012 RESID 72 (G): CA 45.255 45.255 45.279 -0.024 RESID 72 (G): H 7.437 7.437 8.434 -0.997 RESID 73 (Q): N 117.716 117.716 113.799 3.917 RESID 73 (Q): HA 4.480 4.480 4.410 0.070 RESID 73 (Q): C 173.981 173.981 173.036 0.945 RESID 73 (Q): CA 53.285 53.285 53.077 0.208 RESID 73 (Q): CB 31.910 31.910 30.630 1.280 RESID 73 (Q): H 6.923 6.923 6.438 0.485 RESID 74 (W): N 123.738 123.738 121.681 2.057 RESID 74 (W): HA 5.813 5.813 5.177 0.636 RESID 74 (W): C 177.239 177.239 176.995 0.244 RESID 74 (W): CA 56.788 56.788 57.410 -0.622 RESID 74 (W): CB 29.918 29.918 29.987 -0.069 RESID 74 (W): H 8.836 8.836 8.726 0.110 RESID 75 (V): N 121.900 121.900 119.197 2.703 RESID 75 (V): HA 4.986 4.986 4.581 0.405 RESID 75 (V): C 172.903 172.903 173.940 -1.037 RESID 75 (V): CA 60.625 60.625 59.399 1.226 RESID 75 (V): CB 36.654 36.654 35.363 1.291 RESID 75 (V): H 10.049 10.049 8.709 1.340 RESID 76 (H): N 119.400 119.400 116.215 3.185 RESID 76 (H): HA 5.578 5.578 5.230 0.348 RESID 76 (H): C 173.084 173.084 173.454 -0.370 RESID 76 (H): CA 54.260 54.260 54.238 0.022 RESID 76 (H): CB 32.807 32.807 32.483 0.324 RESID 76 (H): H 7.758 7.758 8.093 -0.335 RESID 77 (D): N 121.057 121.057 121.034 0.023 RESID 77 (D): HA 5.104 5.104 5.075 0.029 RESID 77 (D): CA 50.464 50.464 50.931 -0.467 RESID 77 (D): CB 42.269 42.269 42.495 -0.226 RESID 77 (D): H 10.717 10.717 9.104 1.613 RESID 78 (P): HA 4.535 4.535 4.597 -0.062 RESID 78 (P): C 177.387 177.387 177.615 -0.228 RESID 78 (P): CA 63.597 63.597 64.121 -0.524 RESID 78 (P): CB 32.326 32.326 32.408 -0.082 RESID 79 (S): N 116.058 116.058 113.458 2.600 RESID 79 (S): HA 4.477 4.477 4.423 0.054 RESID 79 (S): C 173.819 173.819 174.953 -1.134 RESID 79 (S): CA 59.369 59.369 60.024 -0.655 RESID 79 (S): CB 63.875 63.875 63.665 0.210 RESID 79 (S): H 8.853 8.853 8.114 0.739 RESID 80 (E): N 122.620 122.620 120.637 1.983 RESID 80 (E): HA 4.959 4.959 4.735 0.224 RESID 80 (E): CA 53.401 53.401 53.952 -0.551 RESID 80 (E): CB 30.620 30.620 30.003 0.617 RESID 80 (E): H 7.332 7.332 7.406 -0.074 RESID 81 (P): HA 4.439 4.439 4.455 -0.016 RESID 81 (P): C 177.020 177.020 175.678 1.342 RESID 81 (P): CA 63.696 63.696 62.963 0.733 RESID 81 (P): CB 28.219 28.219 30.423 -2.204 RESID 82 (V): N 114.720 114.720 117.969 -3.249 RESID 82 (V): HA 5.467 5.467 4.916 0.551 RESID 82 (V): C 175.787 175.787 175.150 0.637 RESID 82 (V): CA 58.599 58.599 59.547 -0.948 RESID 82 (V): CB 36.758 36.758 33.443 3.315 RESID 82 (V): H 8.221 8.221 7.922 0.299 RESID 83 (V): N 117.999 117.999 121.635 -3.636 RESID 83 (V): HA 4.410 4.410 4.397 0.013 RESID 83 (V): C 173.384 173.384 174.312 -0.928 RESID 83 (V): CA 59.533 59.533 60.274 -0.741 RESID 83 (V): CB 35.305 35.305 35.829 -0.524 RESID 83 (V): H 8.898 8.898 8.756 0.142 RESID 84 (T): N 120.469 120.469 123.800 -3.331 RESID 84 (T): HA 4.751 4.751 4.447 0.304 RESID 84 (T): C 174.975 174.975 174.095 0.880 RESID 84 (T): CA 61.446 61.446 62.888 -1.442 RESID 84 (T): CB 68.959 68.959 68.197 0.762 RESID 84 (T): H 8.309 8.309 8.318 -0.009 RESID 85 (S): N 123.544 123.544 121.374 2.170 RESID 85 (S): HA 4.533 4.533 4.283 0.250 RESID 85 (S): CA 57.027 57.027 57.825 -0.798 RESID 85 (S): CB 65.264 65.264 64.535 0.729 RESID 85 (S): H 9.137 9.137 8.387 0.750 RESID 86 (Q): HA 4.092 4.092 4.142 -0.050 RESID 86 (Q): C 176.451 176.451 176.065 0.386 RESID 86 (Q): CA 58.070 58.070 58.031 0.039 RESID 86 (Q): CB 28.135 28.135 28.319 -0.184 RESID 87 (L): N 117.032 117.032 118.982 -1.950 RESID 87 (L): HA 4.259 4.259 4.413 -0.154 RESID 87 (L): C 177.470 177.470 177.531 -0.061 RESID 87 (L): CA 54.650 54.650 54.503 0.147 RESID 87 (L): CB 41.676 41.676 40.936 0.740 RESID 87 (L): H 7.692 7.692 8.103 -0.411 RESID 88 (G): N 107.770 107.770 108.685 -0.915 RESID 88 (G): C 174.029 174.029 173.859 0.170 RESID 88 (G): CA 45.262 45.262 45.699 -0.437 RESID 88 (G): H 7.932 7.932 8.154 -0.222 RESID 89 (T): N 112.596 112.596 112.581 0.015 RESID 89 (T): HA 4.259 4.259 4.517 -0.258 RESID 89 (T): C 172.837 172.837 174.314 -1.477 RESID 89 (T): CA 60.743 60.743 59.873 0.870 RESID 89 (T): CB 69.845 69.845 70.220 -0.375 RESID 89 (T): H 7.148 7.148 7.212 -0.064 RESID 90 (I): N 123.927 123.927 127.385 -3.458 RESID 90 (I): HA 4.410 4.410 4.269 0.141 RESID 90 (I): C 175.007 175.007 175.131 -0.124 RESID 90 (I): CA 60.551 60.551 60.312 0.239 RESID 90 (I): CB 38.935 38.935 36.710 2.225 RESID 90 (I): H 8.514 8.514 8.795 -0.281 RESID 91 (N): N 123.450 123.450 123.475 -0.025 RESID 91 (N): HA 5.287 5.287 4.955 0.332 RESID 91 (N): C 175.916 175.916 173.648 2.268 RESID 91 (N): CA 50.976 50.976 51.621 -0.645 RESID 91 (N): CB 42.176 42.176 41.396 0.780 RESID 91 (N): H 8.497 8.497 8.432 0.065 RESID 92 (N): N 115.675 115.675 117.155 -1.480 RESID 92 (N): HA 5.611 5.611 4.599 1.012 RESID 92 (N): C 173.765 173.765 173.660 0.105 RESID 92 (N): CA 54.812 54.812 53.776 1.036 RESID 92 (N): CB 41.743 41.743 39.075 2.668 RESID 92 (N): H 8.721 8.721 8.476 0.245 RESID 93 (L): N 120.001 120.001 119.640 0.361 RESID 93 (L): HA 5.337 5.337 4.777 0.560 RESID 93 (L): C 175.864 175.864 175.155 0.709 RESID 93 (L): CA 53.522 53.522 53.986 -0.464 RESID 93 (L): CB 47.123 47.123 45.684 1.439 RESID 93 (L): H 7.661 7.661 7.704 -0.043 RESID 94 (I): N 124.682 124.682 124.787 -0.105 RESID 94 (I): HA 4.847 4.847 4.531 0.316 RESID 94 (I): C 172.078 172.078 173.227 -1.149 RESID 94 (I): CA 59.351 59.351 59.876 -0.525 RESID 94 (I): CB 42.091 42.091 42.619 -0.528 RESID 94 (I): H 9.282 9.282 9.149 0.133 RESID 95 (H): N 126.782 126.782 125.483 1.299 RESID 95 (H): HA 5.110 5.110 5.154 -0.044 RESID 95 (H): C 174.655 174.655 174.437 0.218 RESID 95 (H): CA 54.334 54.334 54.794 -0.460 RESID 95 (H): CB 31.399 31.399 31.151 0.248 RESID 95 (H): H 8.690 8.690 8.510 0.180 RESID 96 (V): N 128.616 128.616 125.451 3.165 RESID 96 (V): HA 4.115 4.115 4.335 -0.220 RESID 96 (V): C 175.515 175.515 175.612 -0.097 RESID 96 (V): CA 62.502 62.502 61.123 1.379 RESID 96 (V): CB 32.332 32.332 33.084 -0.752 RESID 96 (V): H 9.082 9.082 9.195 -0.113 RESID 97 (K): N 128.692 128.692 125.203 3.489 RESID 97 (K): HA 4.550 4.550 4.673 -0.123 RESID 97 (K): C 176.019 176.019 175.553 0.466 RESID 97 (K): CA 55.091 55.091 54.494 0.597 RESID 97 (K): CB 34.588 34.588 34.793 -0.205 RESID 97 (K): H 8.708 8.708 8.542 0.166 RESID 98 (K): N 122.635 122.635 118.895 3.740 RESID 98 (K): HA 4.122 4.122 4.607 -0.485 RESID 98 (K): C 176.947 176.947 175.716 1.231 RESID 98 (K): CA 57.232 57.232 55.747 1.485 RESID 98 (K): CB 32.849 32.849 33.573 -0.724 RESID 98 (K): H 8.717 8.717 8.563 0.154 RESID 99 (S): N 116.737 116.737 115.502 1.235 RESID 99 (S): HA 4.357 4.357 4.474 -0.117 RESID 99 (S): C 174.335 174.335 174.669 -0.334 RESID 99 (S): CA 58.240 58.240 57.942 0.298 RESID 99 (S): CB 63.664 63.664 63.531 0.133 RESID 99 (S): H 8.393 8.393 8.797 -0.404 RESID 100 (D): N 122.287 122.287 120.902 1.385 RESID 100 (D): HA 4.526 4.526 4.315 0.211 RESID 100 (D): C 175.823 175.823 176.520 -0.697 RESID 100 (D): CA 54.813 54.813 56.765 -1.952 RESID 100 (D): CB 40.938 40.938 40.751 0.187 RESID 100 (D): H 8.288 8.288 8.505 -0.217 RESID 101 (F): N 118.668 118.668 114.065 4.603 RESID 101 (F): HA 4.575 4.575 4.351 0.224 RESID 101 (F): C 175.279 175.279 176.432 -1.153 RESID 101 (F): CA 57.462 57.462 58.321 -0.859 RESID 101 (F): CB 39.557 39.557 38.615 0.942 RESID 101 (F): H 7.923 7.923 8.088 -0.165 RESID 102 (E): N 122.081 122.081 118.995 3.086 RESID 102 (E): HA 4.180 4.180 3.734 0.446 RESID 102 (E): C 175.388 175.388 176.437 -1.049 RESID 102 (E): CA 56.308 56.308 57.701 -1.393 RESID 102 (E): CB 30.585 30.585 29.346 1.239 RESID 102 (E): H 8.138 8.138 7.247 0.891 RESID 103 (V): N 120.545 120.545 117.399 3.146 RESID 103 (V): HA 4.024 4.024 4.248 -0.224 RESID 103 (V): C 175.359 175.359 174.721 0.638 RESID 103 (V): CA 61.673 61.673 61.261 0.412 RESID 103 (V): CB 33.098 33.098 33.478 -0.380 RESID 103 (V): H 7.934 7.934 7.206 0.728 RESID 104 (F): N 124.359 124.359 123.673 0.686 RESID 104 (F): HA 4.695 4.695 4.615 0.080 RESID 104 (F): C 174.530 174.530 176.071 -1.541 RESID 104 (F): CA 57.140 57.140 58.863 -1.723 RESID 104 (F): CB 39.964 39.964 39.589 0.375 RESID 104 (F): H 8.340 8.340 8.531 -0.191 N HA C CA CB H RESID 3 (M): -2.098 -0.096 0.212 -0.003 -0.567 0.187 RESID 4 (G): -3.018 ----- 0.612 0.710 ----- -0.258 RESID 5 (I): 1.959 -0.658 2.029 0.576 -2.007 -0.525 RESID 6 (R): -2.121 -0.275 0.692 -0.468 -0.251 -0.440 RESID 7 (N): 4.892 -0.243 2.309 2.445 1.581 -0.027 RESID 8 (S): 5.887 ----- 0.325 0.150 -0.496 -0.030 RESID 9 (D): 0.253 0.065 -0.101 0.553 0.537 -0.297 RESID 10 (S): -2.009 -0.037 0.589 0.174 0.369 0.104 RESID 11 (V): -3.087 -0.163 0.719 0.882 -2.828 -0.126 RESID 12 (K): 2.632 ----- ----- ----- ----- 0.012 RESID 13 (P): ----- 0.082 0.245 -1.435 0.008 ----- RESID 14 (T): 2.390 -0.181 0.195 1.452 -0.787 0.519 RESID 15 (Q): 3.338 0.120 -0.503 -1.207 0.112 -0.050 RESID 16 (Q): 2.242 -0.118 0.217 0.019 0.649 -0.055 RESID 17 (A): -0.103 -0.155 0.748 -0.285 -0.891 0.016 RESID 18 (R): 0.870 0.008 ----- -0.473 0.154 -0.109 RESID 19 (P): ----- 0.134 -0.164 0.436 -0.196 ----- RESID 20 (T): 7.993 -0.066 -1.904 2.854 1.179 0.919 RESID 21 (V): 1.310 0.367 1.052 0.103 0.904 0.129 RESID 22 (I): 3.743 -0.226 -0.597 -1.194 -2.462 0.932 RESID 23 (R): 0.210 0.363 -0.289 -0.948 2.709 -0.056 RESID 24 (W): -4.750 -0.094 3.470 -0.267 0.013 0.067 RESID 25 (S): 3.622 0.330 ----- 1.650 -0.812 1.152 RESID 26 (E): ----- -0.140 0.067 -1.467 -1.145 ----- RESID 27 (G): 0.363 ----- -0.762 -0.142 ----- 0.231 RESID 28 (G): -0.933 ----- -2.447 -0.384 ----- 0.134 RESID 29 (K): 1.769 0.184 0.605 0.730 0.982 1.720 RESID 30 (E): 3.320 -0.383 -0.570 0.227 0.906 0.958 RESID 31 (V): 6.186 -0.636 -0.106 1.710 1.474 -0.681 RESID 32 (F): 1.056 -0.019 0.211 -1.090 0.605 0.651 RESID 33 (I): -4.679 -0.094 -0.224 0.398 1.668 0.306 RESID 34 (S): -5.326 -0.301 -1.422 0.760 2.155 -0.021 RESID 35 (G): -2.091 ----- 0.247 1.774 ----- 0.405 RESID 36 (S): -0.731 -0.921 0.244 1.072 -1.494 0.964 RESID 37 (F): 2.175 0.186 -0.376 -1.675 -0.081 -1.601 RESID 38 (N): 3.861 0.264 1.017 -0.543 -2.615 -0.430 RESID 39 (N): -1.220 -0.174 -1.700 0.381 -0.192 0.024 RESID 40 (W): -0.260 -0.188 1.096 -0.353 -1.399 0.613 RESID 41 (S): -0.670 -0.437 0.830 1.589 0.159 -0.878 RESID 42 (T): -2.297 0.189 2.438 -1.891 1.155 -0.717 RESID 43 (K): -2.601 0.081 -1.223 0.476 -0.509 0.229 RESID 44 (I): 2.990 -0.025 ----- 0.696 0.938 0.706 RESID 45 (P): ----- 0.145 -1.774 0.159 0.059 ----- RESID 46 (L): -4.976 -0.070 ----- 1.922 0.192 0.543 RESID 47 (I): ----- 0.509 -0.565 -1.799 2.659 ----- RESID 48 (K): -0.472 0.088 0.528 0.008 -0.105 0.408 RESID 49 (S): 3.562 -0.335 ----- -0.242 -1.685 0.333 RESID 50 (H): ----- -0.324 ----- -0.405 -1.992 ----- RESID 51 (N): ----- 0.124 -0.134 -0.126 -0.222 ----- RESID 52 (D): 4.141 0.404 0.088 0.069 1.835 0.590 RESID 53 (F): 0.581 0.548 0.304 -1.163 1.946 -0.298 RESID 54 (V): -3.111 0.767 ----- -0.500 0.112 1.200 RESID 55 (A): ----- -0.065 -0.736 0.484 -0.812 ----- RESID 56 (I): 0.408 0.190 0.890 1.022 0.497 -0.378 RESID 57 (L): 4.865 -0.082 -0.124 -0.731 -0.070 0.902 RESID 58 (D): 3.804 -0.124 -0.509 -0.947 -0.533 0.379 RESID 59 (L): -1.180 -0.236 ----- -0.336 -0.115 -0.109 RESID 60 (P): ----- 0.098 -0.446 -0.634 -0.040 ----- RESID 61 (E): -2.666 -0.194 0.335 -0.062 1.567 -0.165 RESID 62 (G): -2.066 ----- -0.025 -1.544 ----- 1.079 RESID 63 (E): -2.523 -0.059 0.334 0.514 0.076 -0.344 RESID 64 (H): -1.165 -0.175 1.087 1.018 0.979 0.126 RESID 65 (Q): 3.333 0.945 1.095 -1.168 0.684 -0.267 RESID 66 (Y): -3.178 -0.207 -2.305 2.235 -0.909 1.319 RESID 67 (K): 0.214 -0.104 -1.651 1.903 0.320 0.535 RESID 68 (F): -3.819 0.222 -1.660 0.193 -0.078 0.104 RESID 69 (F): 2.075 -0.238 1.339 -0.808 -0.475 0.350 RESID 70 (V): 1.088 0.126 0.196 1.598 -0.557 0.749 RESID 71 (D): 2.678 0.041 -0.345 1.005 -0.492 -0.230 RESID 72 (G): -3.510 ----- -0.012 -0.024 ----- -0.997 RESID 73 (Q): 3.917 0.070 0.945 0.208 1.280 0.485 RESID 74 (W): 2.057 0.636 0.244 -0.622 -0.069 0.110 RESID 75 (V): 2.703 0.405 -1.037 1.226 1.291 1.340 RESID 76 (H): 3.185 0.348 -0.370 0.022 0.324 -0.335 RESID 77 (D): 0.023 0.029 ----- -0.467 -0.226 1.613 RESID 78 (P): ----- -0.062 -0.228 -0.524 -0.082 ----- RESID 79 (S): 2.600 0.054 -1.134 -0.655 0.210 0.739 RESID 80 (E): 1.983 0.224 ----- -0.551 0.617 -0.074 RESID 81 (P): ----- -0.016 1.342 0.733 -2.204 ----- RESID 82 (V): -3.249 0.551 0.637 -0.948 3.315 0.299 RESID 83 (V): -3.636 0.013 -0.928 -0.741 -0.524 0.142 RESID 84 (T): -3.331 0.304 0.880 -1.442 0.762 -0.009 RESID 85 (S): 2.170 0.250 ----- -0.798 0.729 0.750 RESID 86 (Q): ----- -0.050 0.386 0.039 -0.184 ----- RESID 87 (L): -1.950 -0.154 -0.061 0.147 0.740 -0.411 RESID 88 (G): -0.915 ----- 0.170 -0.437 ----- -0.222 RESID 89 (T): 0.015 -0.258 -1.477 0.870 -0.375 -0.064 RESID 90 (I): -3.458 0.141 -0.124 0.239 2.225 -0.281 RESID 91 (N): -0.025 0.332 2.268 -0.645 0.780 0.065 RESID 92 (N): -1.480 1.012 0.105 1.036 2.668 0.245 RESID 93 (L): 0.361 0.560 0.709 -0.464 1.439 -0.043 RESID 94 (I): -0.105 0.316 -1.149 -0.525 -0.528 0.133 RESID 95 (H): 1.299 -0.044 0.218 -0.460 0.248 0.180 RESID 96 (V): 3.165 -0.220 -0.097 1.379 -0.752 -0.113 RESID 97 (K): 3.489 -0.123 0.466 0.597 -0.205 0.166 RESID 98 (K): 3.740 -0.485 1.231 1.485 -0.724 0.154 RESID 99 (S): 1.235 -0.117 -0.334 0.298 0.133 -0.404 RESID 100 (D): 1.385 0.211 -0.697 -1.952 0.187 -0.217 RESID 101 (F): 4.603 0.224 -1.153 -0.859 0.942 -0.165 RESID 102 (E): 3.086 0.446 -1.049 -1.393 1.239 0.891 RESID 103 (V): 3.146 -0.224 0.638 0.412 -0.380 0.728 RESID 104 (F): 0.686 0.080 -1.541 -1.723 0.375 -0.191 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 91 Average Difference: -0.627 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 107 Average Difference: -0.000 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 91 Average Difference: -0.032 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 102 Average Difference: -0.042 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 95 Average Difference: -0.156 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 91 Average Difference: -0.177 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.519 6.090 RESID 2 (A): HA 4.336 4.336 4.213 0.123 RESID 2 (A): C 177.730 177.730 176.598 1.132 RESID 2 (A): CA 52.590 52.590 52.713 -0.123 RESID 2 (A): CB 19.509 19.509 18.026 1.483 RESID 2 (A): H 8.252 8.252 8.242 0.010 RESID 3 (M): N 119.597 119.597 115.601 3.996 RESID 3 (M): HA 4.457 4.457 4.716 -0.259 RESID 3 (M): C 176.640 176.640 176.035 0.605 RESID 3 (M): CA 55.433 55.433 55.060 0.373 RESID 3 (M): CB 32.141 32.141 33.935 -1.794 RESID 3 (M): H 8.526 8.526 7.719 0.807 RESID 4 (G): N 110.104 110.104 107.942 2.162 RESID 4 (G): C 173.846 173.846 174.613 -0.767 RESID 4 (G): CA 45.289 45.289 44.938 0.351 RESID 4 (G): H 8.388 8.388 8.492 -0.104 RESID 5 (I): N 120.177 120.177 121.563 -1.386 RESID 5 (I): HA 4.142 4.142 4.234 -0.092 RESID 5 (I): C 176.245 176.245 175.944 0.301 RESID 5 (I): CA 60.706 60.706 60.137 0.569 RESID 5 (I): CB 38.686 38.686 36.119 2.567 RESID 5 (I): H 7.995 7.995 7.905 0.090 RESID 6 (R): N 125.295 125.295 128.380 -3.085 RESID 6 (R): HA 4.347 4.347 4.507 -0.160 RESID 6 (R): C 174.908 174.908 175.002 -0.094 RESID 6 (R): CA 55.812 55.812 55.256 0.556 RESID 6 (R): CB 30.829 30.829 29.027 1.802 RESID 6 (R): H 8.451 8.451 8.538 -0.087 RESID 7 (N): N 125.979 125.979 118.944 7.035 RESID 7 (N): HA 4.483 4.483 4.747 -0.264 RESID 7 (N): C 175.993 175.993 174.998 0.995 RESID 7 (N): CA 54.699 54.699 52.729 1.970 RESID 7 (N): CB 40.744 40.744 39.967 0.777 RESID 7 (N): H 8.072 8.072 8.002 0.070 RESID 8 (S): N 120.939 120.939 117.942 2.997 RESID 8 (S): C 174.402 174.402 174.279 0.123 RESID 8 (S): CA 58.678 58.678 59.027 -0.349 RESID 8 (S): CB 63.735 63.735 63.624 0.111 RESID 8 (S): H 8.363 8.363 8.570 -0.207 RESID 9 (D): N 122.169 122.169 125.741 -3.572 RESID 9 (D): HA 4.612 4.612 4.598 0.014 RESID 9 (D): C 176.302 176.302 176.362 -0.060 RESID 9 (D): CA 54.667 54.667 56.021 -1.354 RESID 9 (D): CB 41.092 41.092 41.411 -0.319 RESID 9 (D): H 8.334 8.334 8.721 -0.387 RESID 10 (S): N 115.330 115.330 110.669 4.661 RESID 10 (S): HA 4.408 4.408 4.530 -0.122 RESID 10 (S): C 174.338 174.338 172.887 1.451 RESID 10 (S): CA 58.421 58.421 57.339 1.082 RESID 10 (S): CB 63.749 63.749 64.001 -0.252 RESID 10 (S): H 8.130 8.130 7.815 0.315 RESID 11 (V): N 121.719 121.719 119.691 2.028 RESID 11 (V): HA 4.088 4.088 4.469 -0.381 RESID 11 (V): C 175.837 175.837 174.665 1.172 RESID 11 (V): CA 61.972 61.972 61.978 -0.006 RESID 11 (V): CB 32.508 32.508 32.768 -0.260 RESID 11 (V): H 8.040 8.040 8.372 -0.332 RESID 12 (K): N 126.544 126.544 128.832 -2.288 RESID 12 (K): H 8.349 8.349 8.515 -0.166 RESID 13 (P): HA 4.459 4.459 4.332 0.127 RESID 13 (P): C 177.038 177.038 176.718 0.320 RESID 13 (P): CA 62.868 62.868 63.572 -0.704 RESID 13 (P): CB 32.182 32.182 32.016 0.166 RESID 14 (T): N 114.515 114.515 110.872 3.643 RESID 14 (T): HA 4.255 4.255 4.506 -0.251 RESID 14 (T): C 174.477 174.477 173.492 0.985 RESID 14 (T): CA 61.813 61.813 61.801 0.012 RESID 14 (T): CB 69.675 69.675 70.298 -0.623 RESID 14 (T): H 8.234 8.234 7.729 0.505 RESID 15 (Q): N 122.586 122.586 122.336 0.250 RESID 15 (Q): HA 4.346 4.346 4.336 0.010 RESID 15 (Q): C 175.452 175.452 174.442 1.010 RESID 15 (Q): CA 55.562 55.562 56.339 -0.777 RESID 15 (Q): CB 29.535 29.535 30.530 -0.995 RESID 15 (Q): H 8.380 8.380 8.470 -0.090 RESID 16 (Q): N 122.137 122.137 124.033 -1.896 RESID 16 (Q): HA 4.260 4.260 4.766 -0.506 RESID 16 (Q): C 175.050 175.050 173.861 1.189 RESID 16 (Q): CA 55.542 55.542 55.197 0.345 RESID 16 (Q): CB 29.726 29.726 30.069 -0.343 RESID 16 (Q): H 8.457 8.457 8.679 -0.222 RESID 17 (A): N 125.292 125.292 124.257 1.035 RESID 17 (A): HA 4.311 4.311 4.481 -0.170 RESID 17 (A): C 176.628 176.628 175.943 0.685 RESID 17 (A): CA 51.712 51.712 52.246 -0.534 RESID 17 (A): CB 19.967 19.967 20.555 -0.588 RESID 17 (A): H 8.323 8.323 8.365 -0.042 RESID 18 (R): N 122.106 122.106 121.756 0.350 RESID 18 (R): HA 4.621 4.621 4.683 -0.062 RESID 18 (R): CA 53.226 53.226 53.801 -0.575 RESID 18 (R): CB 30.775 30.775 31.076 -0.301 RESID 18 (R): H 8.591 8.591 8.582 0.009 RESID 19 (P): HA 4.584 4.584 4.451 0.133 RESID 19 (P): C 176.098 176.098 176.290 -0.192 RESID 19 (P): CA 62.961 62.961 62.493 0.468 RESID 19 (P): CB 32.145 32.145 32.268 -0.123 RESID 20 (T): N 121.694 121.694 113.455 8.239 RESID 20 (T): HA 4.228 4.228 4.300 -0.072 RESID 20 (T): C 172.413 172.413 174.364 -1.951 RESID 20 (T): CA 62.891 62.891 60.422 2.469 RESID 20 (T): CB 71.036 71.036 69.806 1.230 RESID 20 (T): H 9.046 9.046 8.199 0.847 RESID 21 (V): N 127.141 127.141 125.551 1.590 RESID 21 (V): HA 4.547 4.547 4.228 0.319 RESID 21 (V): C 175.345 175.345 174.774 0.571 RESID 21 (V): CA 61.780 61.780 61.388 0.392 RESID 21 (V): CB 32.259 32.259 31.337 0.922 RESID 21 (V): H 8.572 8.572 8.314 0.258 RESID 22 (I): N 130.341 130.341 127.517 2.824 RESID 22 (I): HA 4.293 4.293 4.488 -0.195 RESID 22 (I): C 173.794 173.794 174.528 -0.734 RESID 22 (I): CA 59.451 59.451 60.557 -1.107 RESID 22 (I): CB 39.664 39.664 42.511 -2.847 RESID 22 (I): H 8.913 8.913 8.177 0.736 RESID 23 (R): N 125.596 125.596 125.641 -0.045 RESID 23 (R): HA 5.509 5.509 5.147 0.362 RESID 23 (R): C 174.125 174.125 174.528 -0.403 RESID 23 (R): CA 54.005 54.005 55.134 -1.129 RESID 23 (R): CB 34.584 34.584 32.086 2.498 RESID 23 (R): H 8.595 8.595 8.715 -0.120 RESID 24 (W): N 123.124 123.124 127.866 -4.742 RESID 24 (W): HA 4.787 4.787 4.833 -0.046 RESID 24 (W): C 177.208 177.208 173.776 3.432 RESID 24 (W): CA 55.974 55.974 56.068 -0.094 RESID 24 (W): CB 32.407 32.407 31.644 0.763 RESID 24 (W): H 9.098 9.098 9.126 -0.028 RESID 25 (S): N 123.623 123.623 120.436 3.187 RESID 25 (S): HA 4.827 4.827 4.707 0.120 RESID 25 (S): CA 58.442 58.442 57.053 1.389 RESID 25 (S): CB 63.993 63.993 64.176 -0.183 RESID 25 (S): H 8.837 8.837 8.045 0.792 RESID 26 (E): HA 4.141 4.141 4.400 -0.259 RESID 26 (E): C 175.915 175.915 176.424 -0.509 RESID 26 (E): CA 55.264 55.264 56.279 -1.016 RESID 26 (E): CB 29.284 29.284 30.576 -1.292 RESID 27 (G): N 109.186 109.186 108.556 0.630 RESID 27 (G): C 173.380 173.380 174.440 -1.060 RESID 27 (G): CA 44.632 44.632 45.226 -0.594 RESID 27 (G): H 8.434 8.434 8.631 -0.197 RESID 28 (G): N 106.478 106.478 108.164 -1.686 RESID 28 (G): C 172.572 172.572 174.618 -2.046 RESID 28 (G): CA 43.697 43.697 43.963 -0.266 RESID 28 (G): H 7.948 7.948 7.917 0.031 RESID 29 (K): N 120.742 120.742 118.291 2.451 RESID 29 (K): HA 4.615 4.615 4.543 0.072 RESID 29 (K): C 177.173 177.173 175.777 1.396 RESID 29 (K): CA 57.951 57.951 56.769 1.182 RESID 29 (K): CB 33.835 33.835 33.684 0.151 RESID 29 (K): H 10.077 10.077 8.490 1.587 RESID 30 (E): N 121.578 121.578 117.155 4.423 RESID 30 (E): HA 4.197 4.197 4.432 -0.235 RESID 30 (E): C 173.541 173.541 173.519 0.022 RESID 30 (E): CA 55.980 55.980 55.547 0.433 RESID 30 (E): CB 32.473 32.473 31.720 0.753 RESID 30 (E): H 8.810 8.810 7.849 0.961 RESID 31 (V): N 124.182 124.182 122.122 2.060 RESID 31 (V): HA 4.540 4.540 4.807 -0.267 RESID 31 (V): C 173.552 173.552 174.257 -0.705 RESID 31 (V): CA 61.235 61.235 60.779 0.456 RESID 31 (V): CB 35.261 35.261 33.398 1.863 RESID 31 (V): H 7.704 7.704 8.245 -0.541 RESID 32 (F): N 123.930 123.930 124.871 -0.941 RESID 32 (F): HA 5.567 5.567 5.432 0.135 RESID 32 (F): C 174.872 174.872 174.440 0.432 RESID 32 (F): CA 54.985 54.985 56.355 -1.370 RESID 32 (F): CB 44.349 44.349 44.093 0.256 RESID 32 (F): H 8.856 8.856 8.319 0.537 RESID 33 (I): N 116.493 116.493 121.255 -4.762 RESID 33 (I): HA 5.480 5.480 5.632 -0.152 RESID 33 (I): C 174.067 174.067 174.288 -0.221 RESID 33 (I): CA 59.509 59.509 59.141 0.368 RESID 33 (I): CB 43.294 43.294 41.723 1.571 RESID 33 (I): H 9.316 9.316 9.193 0.123 RESID 34 (S): N 116.962 116.962 122.406 -5.444 RESID 34 (S): HA 4.496 4.496 4.832 -0.336 RESID 34 (S): C 170.691 170.691 172.337 -1.646 RESID 34 (S): CA 57.343 57.343 57.431 -0.088 RESID 34 (S): CB 67.249 67.249 66.459 0.790 RESID 34 (S): H 8.518 8.518 8.514 0.004 RESID 35 (G): N 106.806 106.806 107.878 -1.072 RESID 35 (G): C 172.451 172.451 172.368 0.083 RESID 35 (G): CA 45.061 45.061 43.362 1.699 RESID 35 (G): H 7.200 7.200 6.846 0.354 RESID 36 (S): N 115.550 115.550 115.882 -0.332 RESID 36 (S): HA 3.388 3.388 4.290 -0.902 RESID 36 (S): C 177.094 177.094 176.907 0.187 RESID 36 (S): CA 60.882 60.882 60.819 0.063 RESID 36 (S): CB 61.978 61.978 63.470 -1.492 RESID 36 (S): H 8.952 8.952 7.877 1.075 RESID 37 (F): N 118.633 118.633 119.042 -0.409 RESID 37 (F): HA 4.461 4.461 4.272 0.189 RESID 37 (F): C 175.254 175.254 175.713 -0.459 RESID 37 (F): CA 56.756 56.756 58.075 -1.319 RESID 37 (F): CB 37.763 37.763 38.206 -0.443 RESID 37 (F): H 6.475 6.475 7.817 -1.342 RESID 38 (N): N 119.885 119.885 116.238 3.647 RESID 38 (N): HA 4.940 4.940 4.692 0.248 RESID 38 (N): C 175.954 175.954 175.008 0.946 RESID 38 (N): CA 51.281 51.281 51.828 -0.547 RESID 38 (N): CB 37.201 37.201 39.808 -2.607 RESID 38 (N): H 6.610 6.610 6.995 -0.385 RESID 39 (N): N 117.264 117.264 118.296 -1.032 RESID 39 (N): HA 4.310 4.310 4.482 -0.172 RESID 39 (N): C 173.171 173.171 174.821 -1.650 RESID 39 (N): CA 54.788 54.788 54.495 0.293 RESID 39 (N): CB 36.994 36.994 37.282 -0.288 RESID 39 (N): H 7.822 7.822 7.739 0.083 RESID 40 (W): N 113.463 113.463 113.030 0.433 RESID 40 (W): HA 4.001 4.001 4.185 -0.184 RESID 40 (W): C 177.457 177.457 175.261 2.196 RESID 40 (W): CA 57.585 57.585 58.244 -0.659 RESID 40 (W): CB 24.787 24.787 25.895 -1.108 RESID 40 (W): H 8.300 8.300 7.680 0.620 RESID 41 (S): N 113.321 113.321 112.211 1.110 RESID 41 (S): HA 4.216 4.216 4.579 -0.363 RESID 41 (S): C 174.913 174.913 174.462 0.451 RESID 41 (S): CA 60.460 60.460 59.260 1.200 RESID 41 (S): CB 64.591 64.591 65.337 -0.745 RESID 41 (S): H 7.549 7.549 8.385 -0.836 RESID 42 (T): N 112.097 112.097 115.056 -2.959 RESID 42 (T): HA 4.576 4.576 4.392 0.184 RESID 42 (T): C 174.798 174.798 172.320 2.478 RESID 42 (T): CA 59.920 59.920 62.066 -2.146 RESID 42 (T): CB 71.457 71.457 70.425 1.032 RESID 42 (T): H 7.088 7.088 8.048 -0.960 RESID 43 (K): N 122.104 122.104 126.433 -4.329 RESID 43 (K): HA 4.672 4.672 4.929 -0.257 RESID 43 (K): C 174.839 174.839 176.489 -1.650 RESID 43 (K): CA 55.293 55.293 54.660 0.633 RESID 43 (K): CB 33.338 33.338 33.621 -0.283 RESID 43 (K): H 8.466 8.466 8.289 0.177 RESID 44 (I): N 128.655 128.655 127.171 1.484 RESID 44 (I): HA 4.628 4.628 4.553 0.075 RESID 44 (I): CA 58.572 58.572 58.332 0.240 RESID 44 (I): CB 40.104 40.104 38.714 1.390 RESID 44 (I): H 9.596 9.596 9.097 0.499 RESID 45 (P): HA 4.305 4.305 4.432 -0.127 RESID 45 (P): C 174.315 174.315 176.121 -1.806 RESID 45 (P): CA 62.731 62.731 62.583 0.148 RESID 45 (P): CB 32.246 32.246 32.351 -0.105 RESID 46 (L): N 122.198 122.198 125.245 -3.047 RESID 46 (L): HA 4.513 4.513 4.588 -0.075 RESID 46 (L): CA 55.553 55.553 53.898 1.655 RESID 46 (L): CB 42.810 42.810 42.874 -0.064 RESID 46 (L): H 8.157 8.157 7.558 0.599 RESID 47 (I): HA 4.350 4.350 3.880 0.470 RESID 47 (I): C 175.903 175.903 176.085 -0.182 RESID 47 (I): CA 59.414 59.414 61.096 -1.681 RESID 47 (I): CB 39.396 39.396 36.766 2.630 RESID 48 (K): N 128.033 128.033 128.999 -0.966 RESID 48 (K): HA 3.906 3.906 3.826 0.080 RESID 48 (K): C 176.252 176.252 175.616 0.636 RESID 48 (K): CA 56.702 56.702 56.996 -0.294 RESID 48 (K): CB 32.596 32.596 32.519 0.077 RESID 48 (K): H 8.661 8.661 8.316 0.345 RESID 49 (S): N 122.194 122.194 118.763 3.431 RESID 49 (S): HA 4.367 4.367 4.663 -0.296 RESID 49 (S): CA 56.282 56.282 56.137 0.145 RESID 49 (S): CB 62.849 62.849 65.210 -2.361 RESID 49 (S): H 8.638 8.638 8.158 0.480 RESID 50 (H): HA 4.042 4.042 4.296 -0.254 RESID 50 (H): CA 57.984 57.984 58.169 -0.185 RESID 50 (H): CB 27.897 27.897 29.997 -2.100 RESID 51 (N): HA 4.715 4.715 4.647 0.068 RESID 51 (N): C 174.091 174.091 174.216 -0.125 RESID 51 (N): CA 53.776 53.776 54.072 -0.296 RESID 51 (N): CB 39.134 39.134 39.239 -0.105 RESID 52 (D): N 119.149 119.149 114.031 5.118 RESID 52 (D): HA 4.962 4.962 4.488 0.474 RESID 52 (D): C 174.069 174.069 174.189 -0.120 RESID 52 (D): CA 53.544 53.544 53.364 0.180 RESID 52 (D): CB 43.556 43.556 42.242 1.314 RESID 52 (D): H 8.031 8.031 7.462 0.569 RESID 53 (F): N 118.169 118.169 117.425 0.744 RESID 53 (F): HA 5.150 5.150 4.806 0.344 RESID 53 (F): C 175.583 175.583 176.022 -0.439 RESID 53 (F): CA 57.372 57.372 58.603 -1.231 RESID 53 (F): CB 41.891 41.891 40.413 1.478 RESID 53 (F): H 8.534 8.534 8.737 -0.203 RESID 54 (V): N 118.983 118.983 114.334 4.649 RESID 54 (V): HA 5.325 5.325 4.797 0.528 RESID 54 (V): CA 60.134 60.134 59.756 0.378 RESID 54 (V): CB 36.749 36.749 36.247 0.502 RESID 54 (V): H 9.324 9.324 8.124 1.200 RESID 55 (A): HA 4.707 4.707 4.861 -0.154 RESID 55 (A): C 174.786 174.786 175.571 -0.785 RESID 55 (A): CA 50.887 50.887 50.629 0.258 RESID 55 (A): CB 21.688 21.688 22.406 -0.718 RESID 56 (I): N 120.457 120.457 120.346 0.111 RESID 56 (I): HA 4.552 4.552 4.351 0.201 RESID 56 (I): C 175.419 175.419 174.344 1.075 RESID 56 (I): CA 60.922 60.922 59.686 1.236 RESID 56 (I): CB 38.491 38.491 38.209 0.282 RESID 56 (I): H 8.239 8.239 8.343 -0.104 RESID 57 (L): N 127.392 127.392 123.597 3.795 RESID 57 (L): HA 4.506 4.506 4.678 -0.172 RESID 57 (L): C 175.108 175.108 175.186 -0.078 RESID 57 (L): CA 52.742 52.742 52.712 0.031 RESID 57 (L): CB 45.170 45.170 46.002 -0.832 RESID 57 (L): H 8.828 8.828 7.903 0.925 RESID 58 (D): N 124.255 124.255 120.720 3.535 RESID 58 (D): HA 4.628 4.628 4.734 -0.106 RESID 58 (D): C 175.066 175.066 175.646 -0.580 RESID 58 (D): CA 52.941 52.941 53.972 -1.031 RESID 58 (D): CB 39.707 39.707 40.610 -0.903 RESID 58 (D): H 8.571 8.571 8.350 0.221 RESID 59 (L): N 124.092 124.092 125.092 -1.000 RESID 59 (L): HA 4.535 4.535 4.767 -0.232 RESID 59 (L): CA 50.873 50.873 51.208 -0.335 RESID 59 (L): CB 43.034 43.034 43.153 -0.119 RESID 59 (L): H 7.681 7.681 7.834 -0.153 RESID 60 (P): HA 4.601 4.601 4.493 0.108 RESID 60 (P): C 175.599 175.599 176.100 -0.501 RESID 60 (P): CA 61.482 61.482 62.056 -0.574 RESID 60 (P): CB 32.668 32.668 32.645 0.022 RESID 61 (E): N 119.164 119.164 121.810 -2.646 RESID 61 (E): HA 3.859 3.859 3.953 -0.094 RESID 61 (E): C 176.121 176.121 176.088 0.033 RESID 61 (E): CA 57.458 57.458 57.742 -0.284 RESID 61 (E): CB 30.249 30.249 29.439 0.809 RESID 61 (E): H 8.500 8.500 8.588 -0.088 RESID 62 (G): N 111.529 111.529 115.158 -3.629 RESID 62 (G): C 171.313 171.313 171.729 -0.416 RESID 62 (G): CA 43.469 43.469 44.937 -1.468 RESID 62 (G): H 8.845 8.845 8.663 0.182 RESID 63 (E): N 119.100 119.100 122.308 -3.208 RESID 63 (E): HA 4.782 4.782 4.558 0.224 RESID 63 (E): C 175.530 175.530 173.941 1.589 RESID 63 (E): CA 54.978 54.978 54.575 0.403 RESID 63 (E): CB 31.383 31.383 32.062 -0.679 RESID 63 (E): H 8.015 8.015 8.135 -0.120 RESID 64 (H): N 121.786 121.786 120.819 0.967 RESID 64 (H): HA 4.817 4.817 5.066 -0.249 RESID 64 (H): C 174.358 174.358 173.422 0.936 RESID 64 (H): CA 54.970 54.970 54.668 0.302 RESID 64 (H): CB 34.109 34.109 33.201 0.908 RESID 64 (H): H 8.830 8.830 8.835 -0.005 RESID 65 (Q): N 121.667 121.667 118.941 2.726 RESID 65 (Q): HA 5.761 5.761 4.993 0.768 RESID 65 (Q): C 175.833 175.833 174.726 1.107 RESID 65 (Q): CA 53.833 53.833 54.953 -1.120 RESID 65 (Q): CB 32.265 32.265 31.930 0.335 RESID 65 (Q): H 8.637 8.637 8.995 -0.358 RESID 66 (Y): N 116.908 116.908 120.532 -3.624 RESID 66 (Y): HA 5.175 5.175 5.425 -0.250 RESID 66 (Y): C 171.751 171.751 174.003 -2.252 RESID 66 (Y): CA 56.983 56.983 54.673 2.310 RESID 66 (Y): CB 40.730 40.730 41.561 -0.831 RESID 66 (Y): H 8.894 8.894 7.743 1.151 RESID 67 (K): N 118.307 118.307 118.035 0.272 RESID 67 (K): HA 4.633 4.633 5.019 -0.386 RESID 67 (K): C 173.317 173.317 175.031 -1.714 RESID 67 (K): CA 56.876 56.876 54.867 2.009 RESID 67 (K): CB 37.200 37.200 36.920 0.280 RESID 67 (K): H 8.927 8.927 8.344 0.583 RESID 68 (F): N 118.691 118.691 122.476 -3.785 RESID 68 (F): HA 5.531 5.531 5.186 0.345 RESID 68 (F): C 173.861 173.861 175.252 -1.391 RESID 68 (F): CA 56.948 56.948 56.343 0.605 RESID 68 (F): CB 41.272 41.272 40.978 0.294 RESID 68 (F): H 8.436 8.436 8.334 0.102 RESID 69 (F): N 125.718 125.718 124.753 0.965 RESID 69 (F): HA 4.723 4.723 5.040 -0.317 RESID 69 (F): C 174.574 174.574 173.259 1.315 RESID 69 (F): CA 55.836 55.836 56.426 -0.590 RESID 69 (F): CB 40.156 40.156 40.392 -0.236 RESID 69 (F): H 9.000 9.000 8.860 0.140 RESID 70 (V): N 126.808 126.808 125.686 1.122 RESID 70 (V): HA 4.323 4.323 4.704 -0.381 RESID 70 (V): C 175.641 175.641 175.536 0.105 RESID 70 (V): CA 60.508 60.508 59.090 1.418 RESID 70 (V): CB 33.470 33.470 34.508 -1.038 RESID 70 (V): H 8.688 8.688 7.677 1.011 RESID 71 (D): N 128.747 128.747 126.159 2.588 RESID 71 (D): HA 4.235 4.235 4.168 0.067 RESID 71 (D): C 176.119 176.119 176.217 -0.098 RESID 71 (D): CA 55.649 55.649 54.692 0.957 RESID 71 (D): CB 39.629 39.629 40.146 -0.517 RESID 71 (D): H 8.890 8.890 9.072 -0.182 RESID 72 (G): N 100.856 100.856 104.116 -3.260 RESID 72 (G): C 173.149 173.149 173.355 -0.206 RESID 72 (G): CA 45.255 45.255 45.341 -0.086 RESID 72 (G): H 7.437 7.437 8.442 -1.005 RESID 73 (Q): N 117.716 117.716 114.363 3.353 RESID 73 (Q): HA 4.480 4.480 4.397 0.083 RESID 73 (Q): C 173.981 173.981 173.111 0.870 RESID 73 (Q): CA 53.285 53.285 53.108 0.177 RESID 73 (Q): CB 31.910 31.910 30.598 1.312 RESID 73 (Q): H 6.923 6.923 6.590 0.333 RESID 74 (W): N 123.738 123.738 120.935 2.803 RESID 74 (W): HA 5.813 5.813 5.177 0.636 RESID 74 (W): C 177.239 177.239 176.881 0.358 RESID 74 (W): CA 56.788 56.788 57.157 -0.369 RESID 74 (W): CB 29.918 29.918 30.211 -0.293 RESID 74 (W): H 8.836 8.836 8.631 0.205 RESID 75 (V): N 121.900 121.900 121.093 0.807 RESID 75 (V): HA 4.986 4.986 4.787 0.199 RESID 75 (V): C 172.903 172.903 173.798 -0.895 RESID 75 (V): CA 60.625 60.625 59.178 1.447 RESID 75 (V): CB 36.654 36.654 35.846 0.808 RESID 75 (V): H 10.049 10.049 8.827 1.222 RESID 76 (H): N 119.400 119.400 116.987 2.413 RESID 76 (H): HA 5.578 5.578 5.243 0.335 RESID 76 (H): C 173.084 173.084 173.733 -0.649 RESID 76 (H): CA 54.260 54.260 54.244 0.016 RESID 76 (H): CB 32.807 32.807 32.688 0.119 RESID 76 (H): H 7.758 7.758 8.151 -0.393 RESID 77 (D): N 121.057 121.057 122.424 -1.367 RESID 77 (D): HA 5.104 5.104 5.085 0.019 RESID 77 (D): CA 50.464 50.464 51.033 -0.569 RESID 77 (D): CB 42.269 42.269 41.487 0.782 RESID 77 (D): H 10.717 10.717 9.233 1.484 RESID 78 (P): HA 4.535 4.535 4.550 -0.015 RESID 78 (P): C 177.387 177.387 177.459 -0.072 RESID 78 (P): CA 63.597 63.597 64.268 -0.671 RESID 78 (P): CB 32.326 32.326 32.169 0.157 RESID 79 (S): N 116.058 116.058 113.256 2.802 RESID 79 (S): HA 4.477 4.477 4.485 -0.008 RESID 79 (S): C 173.819 173.819 174.581 -0.762 RESID 79 (S): CA 59.369 59.369 58.796 0.573 RESID 79 (S): CB 63.875 63.875 63.480 0.395 RESID 79 (S): H 8.853 8.853 8.413 0.440 RESID 80 (E): N 122.620 122.620 120.872 1.748 RESID 80 (E): HA 4.959 4.959 4.722 0.237 RESID 80 (E): CA 53.401 53.401 53.379 0.022 RESID 80 (E): CB 30.620 30.620 30.619 0.002 RESID 80 (E): H 7.332 7.332 7.670 -0.338 RESID 81 (P): HA 4.439 4.439 4.444 -0.005 RESID 81 (P): C 177.020 177.020 175.363 1.657 RESID 81 (P): CA 63.696 63.696 63.022 0.674 RESID 81 (P): CB 28.219 28.219 30.476 -2.257 RESID 82 (V): N 114.720 114.720 119.727 -5.007 RESID 82 (V): HA 5.467 5.467 4.942 0.525 RESID 82 (V): C 175.787 175.787 175.195 0.592 RESID 82 (V): CA 58.599 58.599 59.684 -1.085 RESID 82 (V): CB 36.758 36.758 33.433 3.325 RESID 82 (V): H 8.221 8.221 7.783 0.438 RESID 83 (V): N 117.999 117.999 124.908 -6.909 RESID 83 (V): HA 4.410 4.410 4.529 -0.119 RESID 83 (V): C 173.384 173.384 174.462 -1.078 RESID 83 (V): CA 59.533 59.533 59.551 -0.018 RESID 83 (V): CB 35.305 35.305 36.536 -1.231 RESID 83 (V): H 8.898 8.898 9.072 -0.174 RESID 84 (T): N 120.469 120.469 122.876 -2.407 RESID 84 (T): HA 4.751 4.751 4.388 0.363 RESID 84 (T): C 174.975 174.975 174.141 0.834 RESID 84 (T): CA 61.446 61.446 63.308 -1.862 RESID 84 (T): CB 68.959 68.959 68.951 0.008 RESID 84 (T): H 8.309 8.309 8.352 -0.043 RESID 85 (S): N 123.544 123.544 122.072 1.472 RESID 85 (S): HA 4.533 4.533 4.355 0.178 RESID 85 (S): CA 57.027 57.027 57.465 -0.438 RESID 85 (S): CB 65.264 65.264 64.713 0.551 RESID 85 (S): H 9.137 9.137 8.106 1.031 RESID 86 (Q): HA 4.092 4.092 4.193 -0.101 RESID 86 (Q): C 176.451 176.451 176.782 -0.331 RESID 86 (Q): CA 58.070 58.070 58.128 -0.058 RESID 86 (Q): CB 28.135 28.135 28.503 -0.368 RESID 87 (L): N 117.032 117.032 118.060 -1.028 RESID 87 (L): HA 4.259 4.259 4.493 -0.234 RESID 87 (L): C 177.470 177.470 177.543 -0.073 RESID 87 (L): CA 54.650 54.650 54.044 0.606 RESID 87 (L): CB 41.676 41.676 40.683 0.993 RESID 87 (L): H 7.692 7.692 7.617 0.075 RESID 88 (G): N 107.770 107.770 107.545 0.225 RESID 88 (G): C 174.029 174.029 175.123 -1.094 RESID 88 (G): CA 45.262 45.262 45.841 -0.579 RESID 88 (G): H 7.932 7.932 7.500 0.432 RESID 89 (T): N 112.596 112.596 114.587 -1.991 RESID 89 (T): HA 4.259 4.259 4.349 -0.090 RESID 89 (T): C 172.837 172.837 174.775 -1.938 RESID 89 (T): CA 60.743 60.743 61.462 -0.719 RESID 89 (T): CB 69.845 69.845 68.823 1.022 RESID 89 (T): H 7.148 7.148 7.372 -0.224 RESID 90 (I): N 123.927 123.927 128.712 -4.785 RESID 90 (I): HA 4.410 4.410 4.121 0.289 RESID 90 (I): C 175.007 175.007 175.114 -0.107 RESID 90 (I): CA 60.551 60.551 60.877 -0.326 RESID 90 (I): CB 38.935 38.935 36.327 2.608 RESID 90 (I): H 8.514 8.514 8.589 -0.075 RESID 91 (N): N 123.450 123.450 124.032 -0.582 RESID 91 (N): HA 5.287 5.287 4.962 0.325 RESID 91 (N): C 175.916 175.916 173.758 2.158 RESID 91 (N): CA 50.976 50.976 51.442 -0.466 RESID 91 (N): CB 42.176 42.176 41.266 0.910 RESID 91 (N): H 8.497 8.497 8.886 -0.389 RESID 92 (N): N 115.675 115.675 117.691 -2.016 RESID 92 (N): HA 5.611 5.611 4.779 0.832 RESID 92 (N): C 173.765 173.765 174.388 -0.623 RESID 92 (N): CA 54.812 54.812 53.653 1.159 RESID 92 (N): CB 41.743 41.743 38.738 3.005 RESID 92 (N): H 8.721 8.721 8.385 0.336 RESID 93 (L): N 120.001 120.001 120.268 -0.267 RESID 93 (L): HA 5.337 5.337 4.701 0.636 RESID 93 (L): C 175.864 175.864 175.132 0.732 RESID 93 (L): CA 53.522 53.522 53.567 -0.045 RESID 93 (L): CB 47.123 47.123 45.754 1.369 RESID 93 (L): H 7.661 7.661 8.152 -0.491 RESID 94 (I): N 124.682 124.682 123.035 1.647 RESID 94 (I): HA 4.847 4.847 4.754 0.093 RESID 94 (I): C 172.078 172.078 173.266 -1.188 RESID 94 (I): CA 59.351 59.351 60.752 -1.401 RESID 94 (I): CB 42.091 42.091 42.290 -0.199 RESID 94 (I): H 9.282 9.282 9.246 0.036 RESID 95 (H): N 126.782 126.782 126.560 0.222 RESID 95 (H): HA 5.110 5.110 5.126 -0.016 RESID 95 (H): C 174.655 174.655 174.166 0.489 RESID 95 (H): CA 54.334 54.334 54.956 -0.622 RESID 95 (H): CB 31.399 31.399 31.635 -0.236 RESID 95 (H): H 8.690 8.690 8.715 -0.025 RESID 96 (V): N 128.616 128.616 124.404 4.212 RESID 96 (V): HA 4.115 4.115 4.324 -0.209 RESID 96 (V): C 175.515 175.515 175.623 -0.108 RESID 96 (V): CA 62.502 62.502 61.685 0.817 RESID 96 (V): CB 32.332 32.332 33.462 -1.130 RESID 96 (V): H 9.082 9.082 8.808 0.274 RESID 97 (K): N 128.692 128.692 125.922 2.770 RESID 97 (K): HA 4.550 4.550 4.526 0.024 RESID 97 (K): C 176.019 176.019 175.950 0.069 RESID 97 (K): CA 55.091 55.091 55.005 0.086 RESID 97 (K): CB 34.588 34.588 33.981 0.607 RESID 97 (K): H 8.708 8.708 8.537 0.171 RESID 98 (K): N 122.635 122.635 119.067 3.568 RESID 98 (K): HA 4.122 4.122 4.399 -0.277 RESID 98 (K): C 176.947 176.947 176.371 0.576 RESID 98 (K): CA 57.232 57.232 56.215 1.017 RESID 98 (K): CB 32.849 32.849 33.086 -0.236 RESID 98 (K): H 8.717 8.717 8.236 0.481 RESID 99 (S): N 116.737 116.737 114.432 2.305 RESID 99 (S): HA 4.357 4.357 4.700 -0.343 RESID 99 (S): C 174.335 174.335 173.859 0.476 RESID 99 (S): CA 58.240 58.240 58.379 -0.139 RESID 99 (S): CB 63.664 63.664 63.974 -0.310 RESID 99 (S): H 8.393 8.393 8.541 -0.148 RESID 100 (D): N 122.287 122.287 121.609 0.678 RESID 100 (D): HA 4.526 4.526 4.720 -0.194 RESID 100 (D): C 175.823 175.823 176.613 -0.790 RESID 100 (D): CA 54.813 54.813 54.268 0.545 RESID 100 (D): CB 40.938 40.938 41.189 -0.251 RESID 100 (D): H 8.288 8.288 8.234 0.054 RESID 101 (F): N 118.668 118.668 119.799 -1.131 RESID 101 (F): HA 4.575 4.575 4.294 0.281 RESID 101 (F): C 175.279 175.279 176.849 -1.570 RESID 101 (F): CA 57.462 57.462 60.414 -2.952 RESID 101 (F): CB 39.557 39.557 39.559 -0.002 RESID 101 (F): H 7.923 7.923 7.953 -0.030 RESID 102 (E): N 122.081 122.081 119.357 2.724 RESID 102 (E): HA 4.180 4.180 4.226 -0.046 RESID 102 (E): C 175.388 175.388 176.637 -1.249 RESID 102 (E): CA 56.308 56.308 57.886 -1.578 RESID 102 (E): CB 30.585 30.585 29.884 0.701 RESID 102 (E): H 8.138 8.138 8.788 -0.650 RESID 103 (V): N 120.545 120.545 119.694 0.851 RESID 103 (V): HA 4.024 4.024 3.993 0.031 RESID 103 (V): C 175.359 175.359 175.515 -0.156 RESID 103 (V): CA 61.673 61.673 62.219 -0.546 RESID 103 (V): CB 33.098 33.098 32.201 0.897 RESID 103 (V): H 7.934 7.934 7.655 0.279 RESID 104 (F): N 124.359 124.359 122.570 1.789 RESID 104 (F): HA 4.695 4.695 4.810 -0.115 RESID 104 (F): C 174.530 174.530 175.912 -1.382 RESID 104 (F): CA 57.140 57.140 57.561 -0.421 RESID 104 (F): CB 39.964 39.964 39.939 0.025 RESID 104 (F): H 8.340 8.340 8.184 0.156 N HA C CA CB H RESID 3 (M): 3.996 -0.259 0.605 0.373 -1.794 0.807 RESID 4 (G): 2.162 ----- -0.767 0.351 ----- -0.104 RESID 5 (I): -1.386 -0.092 0.301 0.569 2.567 0.090 RESID 6 (R): -3.085 -0.160 -0.094 0.556 1.802 -0.087 RESID 7 (N): 7.035 -0.264 0.995 1.970 0.777 0.070 RESID 8 (S): 2.997 ----- 0.123 -0.349 0.111 -0.207 RESID 9 (D): -3.572 0.014 -0.060 -1.354 -0.319 -0.387 RESID 10 (S): 4.661 -0.122 1.451 1.082 -0.252 0.315 RESID 11 (V): 2.028 -0.381 1.172 -0.006 -0.260 -0.332 RESID 12 (K): -2.288 ----- ----- ----- ----- -0.166 RESID 13 (P): ----- 0.127 0.320 -0.704 0.166 ----- RESID 14 (T): 3.643 -0.251 0.985 0.012 -0.623 0.505 RESID 15 (Q): 0.250 0.010 1.010 -0.777 -0.995 -0.090 RESID 16 (Q): -1.896 -0.506 1.189 0.345 -0.343 -0.222 RESID 17 (A): 1.035 -0.170 0.685 -0.534 -0.588 -0.042 RESID 18 (R): 0.350 -0.062 ----- -0.575 -0.301 0.009 RESID 19 (P): ----- 0.133 -0.192 0.468 -0.123 ----- RESID 20 (T): 8.239 -0.072 -1.951 2.469 1.230 0.847 RESID 21 (V): 1.590 0.319 0.571 0.392 0.922 0.258 RESID 22 (I): 2.824 -0.195 -0.734 -1.107 -2.847 0.736 RESID 23 (R): -0.045 0.362 -0.403 -1.129 2.498 -0.120 RESID 24 (W): -4.742 -0.046 3.432 -0.094 0.763 -0.028 RESID 25 (S): 3.187 0.120 ----- 1.389 -0.183 0.792 RESID 26 (E): ----- -0.259 -0.509 -1.016 -1.292 ----- RESID 27 (G): 0.630 ----- -1.060 -0.594 ----- -0.197 RESID 28 (G): -1.686 ----- -2.046 -0.266 ----- 0.031 RESID 29 (K): 2.451 0.072 1.396 1.182 0.151 1.587 RESID 30 (E): 4.423 -0.235 0.022 0.433 0.753 0.961 RESID 31 (V): 2.060 -0.267 -0.705 0.456 1.863 -0.541 RESID 32 (F): -0.941 0.135 0.432 -1.370 0.256 0.537 RESID 33 (I): -4.762 -0.152 -0.221 0.368 1.571 0.123 RESID 34 (S): -5.444 -0.336 -1.646 -0.088 0.790 0.004 RESID 35 (G): -1.072 ----- 0.083 1.699 ----- 0.354 RESID 36 (S): -0.332 -0.902 0.187 0.063 -1.492 1.075 RESID 37 (F): -0.409 0.189 -0.459 -1.319 -0.443 -1.342 RESID 38 (N): 3.647 0.248 0.946 -0.547 -2.607 -0.385 RESID 39 (N): -1.032 -0.172 -1.650 0.293 -0.288 0.083 RESID 40 (W): 0.433 -0.184 2.196 -0.659 -1.108 0.620 RESID 41 (S): 1.110 -0.363 0.451 1.200 -0.745 -0.836 RESID 42 (T): -2.959 0.184 2.478 -2.146 1.032 -0.960 RESID 43 (K): -4.329 -0.257 -1.650 0.633 -0.283 0.177 RESID 44 (I): 1.484 0.075 ----- 0.240 1.390 0.499 RESID 45 (P): ----- -0.127 -1.806 0.148 -0.105 ----- RESID 46 (L): -3.047 -0.075 ----- 1.655 -0.064 0.599 RESID 47 (I): ----- 0.470 -0.182 -1.681 2.630 ----- RESID 48 (K): -0.966 0.080 0.636 -0.294 0.077 0.345 RESID 49 (S): 3.431 -0.296 ----- 0.145 -2.361 0.480 RESID 50 (H): ----- -0.254 ----- -0.185 -2.100 ----- RESID 51 (N): ----- 0.068 -0.125 -0.296 -0.105 ----- RESID 52 (D): 5.118 0.474 -0.120 0.180 1.314 0.569 RESID 53 (F): 0.744 0.344 -0.439 -1.231 1.478 -0.203 RESID 54 (V): 4.649 0.528 ----- 0.378 0.502 1.200 RESID 55 (A): ----- -0.154 -0.785 0.258 -0.718 ----- RESID 56 (I): 0.111 0.201 1.075 1.236 0.282 -0.104 RESID 57 (L): 3.795 -0.172 -0.078 0.031 -0.832 0.925 RESID 58 (D): 3.535 -0.106 -0.580 -1.031 -0.903 0.221 RESID 59 (L): -1.000 -0.232 ----- -0.335 -0.119 -0.153 RESID 60 (P): ----- 0.108 -0.501 -0.574 0.022 ----- RESID 61 (E): -2.646 -0.094 0.033 -0.284 0.809 -0.088 RESID 62 (G): -3.629 ----- -0.416 -1.468 ----- 0.182 RESID 63 (E): -3.208 0.224 1.589 0.403 -0.679 -0.120 RESID 64 (H): 0.967 -0.249 0.936 0.302 0.908 -0.005 RESID 65 (Q): 2.726 0.768 1.107 -1.120 0.335 -0.358 RESID 66 (Y): -3.624 -0.250 -2.252 2.310 -0.831 1.151 RESID 67 (K): 0.272 -0.386 -1.714 2.009 0.280 0.583 RESID 68 (F): -3.785 0.345 -1.391 0.605 0.294 0.102 RESID 69 (F): 0.965 -0.317 1.315 -0.590 -0.236 0.140 RESID 70 (V): 1.122 -0.381 0.105 1.418 -1.038 1.011 RESID 71 (D): 2.588 0.067 -0.098 0.957 -0.517 -0.182 RESID 72 (G): -3.260 ----- -0.206 -0.086 ----- -1.005 RESID 73 (Q): 3.353 0.083 0.870 0.177 1.312 0.333 RESID 74 (W): 2.803 0.636 0.358 -0.369 -0.293 0.205 RESID 75 (V): 0.807 0.199 -0.895 1.447 0.808 1.222 RESID 76 (H): 2.413 0.335 -0.649 0.016 0.119 -0.393 RESID 77 (D): -1.367 0.019 ----- -0.569 0.782 1.484 RESID 78 (P): ----- -0.015 -0.072 -0.671 0.157 ----- RESID 79 (S): 2.802 -0.008 -0.762 0.573 0.395 0.440 RESID 80 (E): 1.748 0.237 ----- 0.022 0.002 -0.338 RESID 81 (P): ----- -0.005 1.657 0.674 -2.257 ----- RESID 82 (V): -5.007 0.525 0.592 -1.085 3.325 0.438 RESID 83 (V): -6.909 -0.119 -1.078 -0.018 -1.231 -0.174 RESID 84 (T): -2.407 0.363 0.834 -1.862 0.008 -0.043 RESID 85 (S): 1.472 0.178 ----- -0.438 0.551 1.031 RESID 86 (Q): ----- -0.101 -0.331 -0.058 -0.368 ----- RESID 87 (L): -1.028 -0.234 -0.073 0.606 0.993 0.075 RESID 88 (G): 0.225 ----- -1.094 -0.579 ----- 0.432 RESID 89 (T): -1.991 -0.090 -1.938 -0.719 1.022 -0.224 RESID 90 (I): -4.785 0.289 -0.107 -0.326 2.608 -0.075 RESID 91 (N): -0.582 0.325 2.158 -0.466 0.910 -0.389 RESID 92 (N): -2.016 0.832 -0.623 1.159 3.005 0.336 RESID 93 (L): -0.267 0.636 0.732 -0.045 1.369 -0.491 RESID 94 (I): 1.647 0.093 -1.188 -1.401 -0.199 0.036 RESID 95 (H): 0.222 -0.016 0.489 -0.622 -0.236 -0.025 RESID 96 (V): 4.212 -0.209 -0.108 0.817 -1.130 0.274 RESID 97 (K): 2.770 0.024 0.069 0.086 0.607 0.171 RESID 98 (K): 3.568 -0.277 0.576 1.017 -0.236 0.481 RESID 99 (S): 2.305 -0.343 0.476 -0.139 -0.310 -0.148 RESID 100 (D): 0.678 -0.194 -0.790 0.545 -0.251 0.054 RESID 101 (F): -1.131 0.281 -1.570 -2.952 -0.002 -0.030 RESID 102 (E): 2.724 -0.046 -1.249 -1.578 0.701 -0.650 RESID 103 (V): 0.851 0.031 -0.156 -0.546 0.897 0.279 RESID 104 (F): 1.789 -0.115 -1.382 -0.421 0.025 0.156 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 91 Average Difference: -0.441 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 107 Average Difference: 0.018 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 91 Average Difference: 0.012 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 102 Average Difference: 0.030 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 95 Average Difference: -0.154 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 91 Average Difference: -0.156 +/- 0.531 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.104 6.505 RESID 2 (A): HA 4.336 4.336 4.181 0.155 RESID 2 (A): C 177.730 177.730 176.928 0.802 RESID 2 (A): CA 52.590 52.590 52.582 0.008 RESID 2 (A): CB 19.509 19.509 18.511 0.998 RESID 2 (A): H 8.252 8.252 8.067 0.185 RESID 3 (M): N 119.597 119.597 119.142 0.455 RESID 3 (M): HA 4.457 4.457 4.561 -0.104 RESID 3 (M): C 176.640 176.640 176.345 0.295 RESID 3 (M): CA 55.433 55.433 54.956 0.477 RESID 3 (M): CB 32.141 32.141 31.652 0.489 RESID 3 (M): H 8.526 8.526 8.075 0.451 RESID 4 (G): N 110.104 110.104 114.188 -4.084 RESID 4 (G): C 173.846 173.846 174.275 -0.429 RESID 4 (G): CA 45.289 45.289 44.870 0.419 RESID 4 (G): H 8.388 8.388 8.464 -0.076 RESID 5 (I): N 120.177 120.177 120.615 -0.438 RESID 5 (I): HA 4.142 4.142 4.315 -0.173 RESID 5 (I): C 176.245 176.245 176.164 0.081 RESID 5 (I): CA 60.706 60.706 61.001 -0.295 RESID 5 (I): CB 38.686 38.686 38.805 -0.119 RESID 5 (I): H 7.995 7.995 7.988 0.007 RESID 6 (R): N 125.295 125.295 125.309 -0.014 RESID 6 (R): HA 4.347 4.347 4.548 -0.201 RESID 6 (R): C 174.908 174.908 175.697 -0.789 RESID 6 (R): CA 55.812 55.812 55.072 0.740 RESID 6 (R): CB 30.829 30.829 31.637 -0.808 RESID 6 (R): H 8.451 8.451 8.444 0.007 RESID 7 (N): N 125.979 125.979 120.033 5.946 RESID 7 (N): HA 4.483 4.483 4.699 -0.216 RESID 7 (N): C 175.993 175.993 175.006 0.987 RESID 7 (N): CA 54.699 54.699 53.377 1.322 RESID 7 (N): CB 40.744 40.744 39.036 1.708 RESID 7 (N): H 8.072 8.072 8.413 -0.341 RESID 8 (S): N 120.939 120.939 119.752 1.187 RESID 8 (S): C 174.402 174.402 174.142 0.260 RESID 8 (S): CA 58.678 58.678 57.823 0.855 RESID 8 (S): CB 63.735 63.735 64.958 -1.223 RESID 8 (S): H 8.363 8.363 8.462 -0.099 RESID 9 (D): N 122.169 122.169 120.582 1.587 RESID 9 (D): HA 4.612 4.612 4.665 -0.053 RESID 9 (D): C 176.302 176.302 176.531 -0.229 RESID 9 (D): CA 54.667 54.667 54.775 -0.108 RESID 9 (D): CB 41.092 41.092 41.387 -0.295 RESID 9 (D): H 8.334 8.334 8.490 -0.156 RESID 10 (S): N 115.330 115.330 114.122 1.208 RESID 10 (S): HA 4.408 4.408 4.593 -0.185 RESID 10 (S): C 174.338 174.338 172.712 1.626 RESID 10 (S): CA 58.421 58.421 58.248 0.173 RESID 10 (S): CB 63.749 63.749 64.767 -1.018 RESID 10 (S): H 8.130 8.130 7.941 0.189 RESID 11 (V): N 121.719 121.719 121.870 -0.151 RESID 11 (V): HA 4.088 4.088 4.126 -0.038 RESID 11 (V): C 175.837 175.837 173.984 1.853 RESID 11 (V): CA 61.972 61.972 62.768 -0.796 RESID 11 (V): CB 32.508 32.508 33.665 -1.157 RESID 11 (V): H 8.040 8.040 8.151 -0.111 RESID 12 (K): N 126.544 126.544 126.064 0.480 RESID 12 (K): H 8.349 8.349 8.379 -0.030 RESID 13 (P): HA 4.459 4.459 4.409 0.050 RESID 13 (P): C 177.038 177.038 176.810 0.228 RESID 13 (P): CA 62.868 62.868 63.364 -0.496 RESID 13 (P): CB 32.182 32.182 31.835 0.347 RESID 14 (T): N 114.515 114.515 115.509 -0.994 RESID 14 (T): HA 4.255 4.255 4.156 0.099 RESID 14 (T): C 174.477 174.477 174.987 -0.510 RESID 14 (T): CA 61.813 61.813 62.833 -1.020 RESID 14 (T): CB 69.675 69.675 69.400 0.275 RESID 14 (T): H 8.234 8.234 7.713 0.521 RESID 15 (Q): N 122.586 122.586 120.904 1.682 RESID 15 (Q): HA 4.346 4.346 4.129 0.217 RESID 15 (Q): C 175.452 175.452 175.975 -0.523 RESID 15 (Q): CA 55.562 55.562 56.822 -1.260 RESID 15 (Q): CB 29.535 29.535 29.515 0.020 RESID 15 (Q): H 8.380 8.380 8.400 -0.020 RESID 16 (Q): N 122.137 122.137 119.459 2.678 RESID 16 (Q): HA 4.260 4.260 4.475 -0.215 RESID 16 (Q): C 175.050 175.050 174.574 0.476 RESID 16 (Q): CA 55.542 55.542 55.232 0.310 RESID 16 (Q): CB 29.726 29.726 29.464 0.262 RESID 16 (Q): H 8.457 8.457 8.524 -0.067 RESID 17 (A): N 125.292 125.292 123.435 1.857 RESID 17 (A): HA 4.311 4.311 4.463 -0.152 RESID 17 (A): C 176.628 176.628 175.877 0.751 RESID 17 (A): CA 51.712 51.712 51.777 -0.065 RESID 17 (A): CB 19.967 19.967 21.031 -1.064 RESID 17 (A): H 8.323 8.323 8.322 0.001 RESID 18 (R): N 122.106 122.106 120.494 1.612 RESID 18 (R): HA 4.621 4.621 4.706 -0.085 RESID 18 (R): CA 53.226 53.226 53.457 -0.231 RESID 18 (R): CB 30.775 30.775 30.733 0.042 RESID 18 (R): H 8.591 8.591 8.655 -0.064 RESID 19 (P): HA 4.584 4.584 4.471 0.113 RESID 19 (P): C 176.098 176.098 176.228 -0.130 RESID 19 (P): CA 62.961 62.961 62.543 0.418 RESID 19 (P): CB 32.145 32.145 32.343 -0.198 RESID 20 (T): N 121.694 121.694 113.656 8.038 RESID 20 (T): HA 4.228 4.228 4.363 -0.135 RESID 20 (T): C 172.413 172.413 174.540 -2.127 RESID 20 (T): CA 62.891 62.891 59.976 2.915 RESID 20 (T): CB 71.036 71.036 69.852 1.184 RESID 20 (T): H 9.046 9.046 8.137 0.909 RESID 21 (V): N 127.141 127.141 125.714 1.427 RESID 21 (V): HA 4.547 4.547 4.206 0.341 RESID 21 (V): C 175.345 175.345 174.443 0.902 RESID 21 (V): CA 61.780 61.780 62.118 -0.338 RESID 21 (V): CB 32.259 32.259 31.960 0.299 RESID 21 (V): H 8.572 8.572 8.368 0.204 RESID 22 (I): N 130.341 130.341 126.167 4.174 RESID 22 (I): HA 4.293 4.293 4.594 -0.301 RESID 22 (I): C 173.794 173.794 174.430 -0.636 RESID 22 (I): CA 59.451 59.451 60.086 -0.635 RESID 22 (I): CB 39.664 39.664 42.529 -2.865 RESID 22 (I): H 8.913 8.913 8.169 0.744 RESID 23 (R): N 125.596 125.596 125.254 0.342 RESID 23 (R): HA 5.509 5.509 5.107 0.402 RESID 23 (R): C 174.125 174.125 174.536 -0.411 RESID 23 (R): CA 54.005 54.005 55.019 -1.014 RESID 23 (R): CB 34.584 34.584 31.920 2.664 RESID 23 (R): H 8.595 8.595 8.678 -0.083 RESID 24 (W): N 123.124 123.124 128.111 -4.987 RESID 24 (W): HA 4.787 4.787 4.936 -0.149 RESID 24 (W): C 177.208 177.208 173.784 3.424 RESID 24 (W): CA 55.974 55.974 56.414 -0.440 RESID 24 (W): CB 32.407 32.407 32.378 0.029 RESID 24 (W): H 9.098 9.098 9.125 -0.027 RESID 25 (S): N 123.623 123.623 121.604 2.019 RESID 25 (S): HA 4.827 4.827 4.679 0.148 RESID 25 (S): CA 58.442 58.442 57.142 1.300 RESID 25 (S): CB 63.993 63.993 64.342 -0.349 RESID 25 (S): H 8.837 8.837 8.135 0.702 RESID 26 (E): HA 4.141 4.141 4.436 -0.295 RESID 26 (E): C 175.915 175.915 176.348 -0.433 RESID 26 (E): CA 55.264 55.264 56.626 -1.362 RESID 26 (E): CB 29.284 29.284 30.464 -1.180 RESID 27 (G): N 109.186 109.186 107.603 1.583 RESID 27 (G): C 173.380 173.380 174.759 -1.379 RESID 27 (G): CA 44.632 44.632 45.187 -0.555 RESID 27 (G): H 8.434 8.434 8.688 -0.254 RESID 28 (G): N 106.478 106.478 108.174 -1.696 RESID 28 (G): C 172.572 172.572 174.409 -1.837 RESID 28 (G): CA 43.697 43.697 44.142 -0.445 RESID 28 (G): H 7.948 7.948 7.917 0.031 RESID 29 (K): N 120.742 120.742 118.304 2.438 RESID 29 (K): HA 4.615 4.615 4.491 0.124 RESID 29 (K): C 177.173 177.173 176.307 0.866 RESID 29 (K): CA 57.951 57.951 56.766 1.185 RESID 29 (K): CB 33.835 33.835 33.392 0.443 RESID 29 (K): H 10.077 10.077 8.418 1.659 RESID 30 (E): N 121.578 121.578 118.464 3.114 RESID 30 (E): HA 4.197 4.197 4.378 -0.181 RESID 30 (E): C 173.541 173.541 173.808 -0.267 RESID 30 (E): CA 55.980 55.980 55.450 0.530 RESID 30 (E): CB 32.473 32.473 31.910 0.563 RESID 30 (E): H 8.810 8.810 7.867 0.943 RESID 31 (V): N 124.182 124.182 122.240 1.942 RESID 31 (V): HA 4.540 4.540 4.689 -0.149 RESID 31 (V): C 173.552 173.552 174.091 -0.539 RESID 31 (V): CA 61.235 61.235 60.485 0.750 RESID 31 (V): CB 35.261 35.261 33.119 2.142 RESID 31 (V): H 7.704 7.704 8.230 -0.526 RESID 32 (F): N 123.930 123.930 124.722 -0.792 RESID 32 (F): HA 5.567 5.567 5.491 0.076 RESID 32 (F): C 174.872 174.872 174.414 0.458 RESID 32 (F): CA 54.985 54.985 56.212 -1.227 RESID 32 (F): CB 44.349 44.349 43.972 0.377 RESID 32 (F): H 8.856 8.856 8.254 0.602 RESID 33 (I): N 116.493 116.493 120.505 -4.012 RESID 33 (I): HA 5.480 5.480 5.501 -0.021 RESID 33 (I): C 174.067 174.067 174.132 -0.065 RESID 33 (I): CA 59.509 59.509 59.284 0.225 RESID 33 (I): CB 43.294 43.294 41.872 1.422 RESID 33 (I): H 9.316 9.316 9.198 0.118 RESID 34 (S): N 116.962 116.962 121.618 -4.656 RESID 34 (S): HA 4.496 4.496 4.779 -0.283 RESID 34 (S): C 170.691 170.691 171.833 -1.142 RESID 34 (S): CA 57.343 57.343 57.008 0.334 RESID 34 (S): CB 67.249 67.249 65.183 2.066 RESID 34 (S): H 8.518 8.518 8.622 -0.104 RESID 35 (G): N 106.806 106.806 109.018 -2.212 RESID 35 (G): C 172.451 172.451 172.408 0.043 RESID 35 (G): CA 45.061 45.061 43.609 1.452 RESID 35 (G): H 7.200 7.200 6.905 0.295 RESID 36 (S): N 115.550 115.550 116.049 -0.499 RESID 36 (S): HA 3.388 3.388 4.413 -1.025 RESID 36 (S): C 177.094 177.094 176.988 0.106 RESID 36 (S): CA 60.882 60.882 60.837 0.045 RESID 36 (S): CB 61.978 61.978 63.586 -1.608 RESID 36 (S): H 8.952 8.952 8.024 0.928 RESID 37 (F): N 118.633 118.633 117.689 0.944 RESID 37 (F): HA 4.461 4.461 4.326 0.135 RESID 37 (F): C 175.254 175.254 175.449 -0.195 RESID 37 (F): CA 56.756 56.756 58.112 -1.356 RESID 37 (F): CB 37.763 37.763 38.039 -0.276 RESID 37 (F): H 6.475 6.475 7.869 -1.394 RESID 38 (N): N 119.885 119.885 116.312 3.573 RESID 38 (N): HA 4.940 4.940 4.698 0.242 RESID 38 (N): C 175.954 175.954 174.941 1.013 RESID 38 (N): CA 51.281 51.281 51.936 -0.655 RESID 38 (N): CB 37.201 37.201 39.794 -2.594 RESID 38 (N): H 6.610 6.610 7.103 -0.493 RESID 39 (N): N 117.264 117.264 118.367 -1.103 RESID 39 (N): HA 4.310 4.310 4.506 -0.196 RESID 39 (N): C 173.171 173.171 174.904 -1.733 RESID 39 (N): CA 54.788 54.788 54.407 0.381 RESID 39 (N): CB 36.994 36.994 37.293 -0.299 RESID 39 (N): H 7.822 7.822 7.609 0.213 RESID 40 (W): N 113.463 113.463 114.129 -0.666 RESID 40 (W): HA 4.001 4.001 4.160 -0.159 RESID 40 (W): C 177.457 177.457 175.598 1.859 RESID 40 (W): CA 57.585 57.585 58.074 -0.489 RESID 40 (W): CB 24.787 24.787 25.965 -1.178 RESID 40 (W): H 8.300 8.300 7.679 0.621 RESID 41 (S): N 113.321 113.321 113.368 -0.047 RESID 41 (S): HA 4.216 4.216 4.616 -0.400 RESID 41 (S): C 174.913 174.913 174.227 0.686 RESID 41 (S): CA 60.460 60.460 58.735 1.725 RESID 41 (S): CB 64.591 64.591 64.365 0.226 RESID 41 (S): H 7.549 7.549 8.475 -0.926 RESID 42 (T): N 112.097 112.097 114.103 -2.006 RESID 42 (T): HA 4.576 4.576 4.345 0.231 RESID 42 (T): C 174.798 174.798 172.397 2.401 RESID 42 (T): CA 59.920 59.920 61.534 -1.614 RESID 42 (T): CB 71.457 71.457 70.058 1.399 RESID 42 (T): H 7.088 7.088 7.745 -0.657 RESID 43 (K): N 122.104 122.104 126.287 -4.183 RESID 43 (K): HA 4.672 4.672 4.495 0.177 RESID 43 (K): C 174.839 174.839 176.119 -1.280 RESID 43 (K): CA 55.293 55.293 55.245 0.048 RESID 43 (K): CB 33.338 33.338 33.285 0.053 RESID 43 (K): H 8.466 8.466 8.313 0.153 RESID 44 (I): N 128.655 128.655 127.423 1.232 RESID 44 (I): HA 4.628 4.628 4.545 0.083 RESID 44 (I): CA 58.572 58.572 58.345 0.227 RESID 44 (I): CB 40.104 40.104 38.720 1.384 RESID 44 (I): H 9.596 9.596 9.030 0.566 RESID 45 (P): HA 4.305 4.305 4.378 -0.073 RESID 45 (P): C 174.315 174.315 176.074 -1.759 RESID 45 (P): CA 62.731 62.731 62.560 0.171 RESID 45 (P): CB 32.246 32.246 32.363 -0.117 RESID 46 (L): N 122.198 122.198 124.776 -2.578 RESID 46 (L): HA 4.513 4.513 4.430 0.083 RESID 46 (L): CA 55.553 55.553 53.834 1.719 RESID 46 (L): CB 42.810 42.810 42.889 -0.079 RESID 46 (L): H 8.157 8.157 7.588 0.569 RESID 47 (I): HA 4.350 4.350 3.868 0.482 RESID 47 (I): C 175.903 175.903 176.047 -0.144 RESID 47 (I): CA 59.414 59.414 61.070 -1.656 RESID 47 (I): CB 39.396 39.396 36.714 2.682 RESID 48 (K): N 128.033 128.033 128.999 -0.966 RESID 48 (K): HA 3.906 3.906 3.842 0.064 RESID 48 (K): C 176.252 176.252 175.664 0.588 RESID 48 (K): CA 56.702 56.702 56.905 -0.203 RESID 48 (K): CB 32.596 32.596 32.807 -0.211 RESID 48 (K): H 8.661 8.661 8.412 0.249 RESID 49 (S): N 122.194 122.194 119.800 2.394 RESID 49 (S): HA 4.367 4.367 4.685 -0.318 RESID 49 (S): CA 56.282 56.282 56.138 0.144 RESID 49 (S): CB 62.849 62.849 64.781 -1.932 RESID 49 (S): H 8.638 8.638 8.157 0.481 RESID 50 (H): HA 4.042 4.042 4.325 -0.283 RESID 50 (H): CA 57.984 57.984 58.516 -0.532 RESID 50 (H): CB 27.897 27.897 29.902 -2.005 RESID 51 (N): HA 4.715 4.715 4.648 0.067 RESID 51 (N): C 174.091 174.091 174.318 -0.227 RESID 51 (N): CA 53.776 53.776 54.162 -0.386 RESID 51 (N): CB 39.134 39.134 39.243 -0.109 RESID 52 (D): N 119.149 119.149 115.477 3.672 RESID 52 (D): HA 4.962 4.962 4.476 0.486 RESID 52 (D): C 174.069 174.069 173.980 0.089 RESID 52 (D): CA 53.544 53.544 53.392 0.152 RESID 52 (D): CB 43.556 43.556 42.017 1.539 RESID 52 (D): H 8.031 8.031 7.440 0.591 RESID 53 (F): N 118.169 118.169 117.230 0.939 RESID 53 (F): HA 5.150 5.150 4.660 0.490 RESID 53 (F): C 175.583 175.583 175.736 -0.153 RESID 53 (F): CA 57.372 57.372 58.215 -0.843 RESID 53 (F): CB 41.891 41.891 40.400 1.491 RESID 53 (F): H 8.534 8.534 8.835 -0.301 RESID 54 (V): N 118.983 118.983 121.228 -2.245 RESID 54 (V): HA 5.325 5.325 4.605 0.720 RESID 54 (V): CA 60.134 60.134 61.375 -1.241 RESID 54 (V): CB 36.749 36.749 36.498 0.251 RESID 54 (V): H 9.324 9.324 8.089 1.235 RESID 55 (A): HA 4.707 4.707 4.622 0.085 RESID 55 (A): C 174.786 174.786 175.745 -0.959 RESID 55 (A): CA 50.887 50.887 50.407 0.479 RESID 55 (A): CB 21.688 21.688 21.641 0.047 RESID 56 (I): N 120.457 120.457 119.965 0.492 RESID 56 (I): HA 4.552 4.552 4.327 0.225 RESID 56 (I): C 175.419 175.419 174.388 1.031 RESID 56 (I): CA 60.922 60.922 59.617 1.306 RESID 56 (I): CB 38.491 38.491 38.455 0.036 RESID 56 (I): H 8.239 8.239 8.319 -0.080 RESID 57 (L): N 127.392 127.392 122.878 4.514 RESID 57 (L): HA 4.506 4.506 4.705 -0.199 RESID 57 (L): C 175.108 175.108 175.070 0.038 RESID 57 (L): CA 52.742 52.742 52.326 0.416 RESID 57 (L): CB 45.170 45.170 46.150 -0.980 RESID 57 (L): H 8.828 8.828 7.785 1.043 RESID 58 (D): N 124.255 124.255 120.087 4.168 RESID 58 (D): HA 4.628 4.628 4.716 -0.088 RESID 58 (D): C 175.066 175.066 175.823 -0.757 RESID 58 (D): CA 52.941 52.941 53.826 -0.885 RESID 58 (D): CB 39.707 39.707 40.255 -0.548 RESID 58 (D): H 8.571 8.571 8.352 0.219 RESID 59 (L): N 124.092 124.092 124.405 -0.313 RESID 59 (L): HA 4.535 4.535 4.794 -0.259 RESID 59 (L): CA 50.873 50.873 51.214 -0.341 RESID 59 (L): CB 43.034 43.034 43.849 -0.815 RESID 59 (L): H 7.681 7.681 8.277 -0.596 RESID 60 (P): HA 4.601 4.601 4.524 0.077 RESID 60 (P): C 175.599 175.599 176.432 -0.833 RESID 60 (P): CA 61.482 61.482 62.245 -0.763 RESID 60 (P): CB 32.668 32.668 32.546 0.122 RESID 61 (E): N 119.164 119.164 121.632 -2.468 RESID 61 (E): HA 3.859 3.859 4.013 -0.154 RESID 61 (E): C 176.121 176.121 176.262 -0.141 RESID 61 (E): CA 57.458 57.458 58.739 -1.281 RESID 61 (E): CB 30.249 30.249 29.678 0.571 RESID 61 (E): H 8.500 8.500 8.641 -0.141 RESID 62 (G): N 111.529 111.529 113.552 -2.023 RESID 62 (G): C 171.313 171.313 171.694 -0.381 RESID 62 (G): CA 43.469 43.469 44.956 -1.487 RESID 62 (G): H 8.845 8.845 7.612 1.233 RESID 63 (E): N 119.100 119.100 122.052 -2.952 RESID 63 (E): HA 4.782 4.782 4.480 0.302 RESID 63 (E): C 175.530 175.530 173.995 1.535 RESID 63 (E): CA 54.978 54.978 55.197 -0.219 RESID 63 (E): CB 31.383 31.383 32.481 -1.098 RESID 63 (E): H 8.015 8.015 8.057 -0.042 RESID 64 (H): N 121.786 121.786 120.867 0.919 RESID 64 (H): HA 4.817 4.817 5.101 -0.284 RESID 64 (H): C 174.358 174.358 173.388 0.970 RESID 64 (H): CA 54.970 54.970 54.657 0.313 RESID 64 (H): CB 34.109 34.109 32.911 1.198 RESID 64 (H): H 8.830 8.830 9.109 -0.279 RESID 65 (Q): N 121.667 121.667 118.039 3.628 RESID 65 (Q): HA 5.761 5.761 4.845 0.916 RESID 65 (Q): C 175.833 175.833 174.404 1.429 RESID 65 (Q): CA 53.833 53.833 55.418 -1.585 RESID 65 (Q): CB 32.265 32.265 32.161 0.103 RESID 65 (Q): H 8.637 8.637 9.134 -0.497 RESID 66 (Y): N 116.908 116.908 119.406 -2.498 RESID 66 (Y): HA 5.175 5.175 5.313 -0.138 RESID 66 (Y): C 171.751 171.751 173.973 -2.222 RESID 66 (Y): CA 56.983 56.983 54.805 2.178 RESID 66 (Y): CB 40.730 40.730 41.777 -1.047 RESID 66 (Y): H 8.894 8.894 7.674 1.220 RESID 67 (K): N 118.307 118.307 117.951 0.356 RESID 67 (K): HA 4.633 4.633 4.814 -0.180 RESID 67 (K): C 173.317 173.317 174.886 -1.569 RESID 67 (K): CA 56.876 56.876 55.246 1.630 RESID 67 (K): CB 37.200 37.200 36.788 0.411 RESID 67 (K): H 8.927 8.927 8.391 0.536 RESID 68 (F): N 118.691 118.691 122.517 -3.826 RESID 68 (F): HA 5.531 5.531 5.346 0.185 RESID 68 (F): C 173.861 173.861 175.574 -1.713 RESID 68 (F): CA 56.948 56.948 56.387 0.561 RESID 68 (F): CB 41.272 41.272 41.126 0.146 RESID 68 (F): H 8.436 8.436 8.314 0.122 RESID 69 (F): N 125.718 125.718 123.759 1.959 RESID 69 (F): HA 4.723 4.723 5.048 -0.325 RESID 69 (F): C 174.574 174.574 173.250 1.324 RESID 69 (F): CA 55.836 55.836 56.804 -0.968 RESID 69 (F): CB 40.156 40.156 40.696 -0.540 RESID 69 (F): H 9.000 9.000 8.691 0.309 RESID 70 (V): N 126.808 126.808 125.468 1.340 RESID 70 (V): HA 4.323 4.323 4.722 -0.399 RESID 70 (V): C 175.641 175.641 175.263 0.378 RESID 70 (V): CA 60.508 60.508 59.722 0.786 RESID 70 (V): CB 33.470 33.470 35.076 -1.606 RESID 70 (V): H 8.688 8.688 7.871 0.817 RESID 71 (D): N 128.747 128.747 124.230 4.517 RESID 71 (D): HA 4.235 4.235 4.155 0.080 RESID 71 (D): C 176.119 176.119 176.308 -0.189 RESID 71 (D): CA 55.649 55.649 54.924 0.725 RESID 71 (D): CB 39.629 39.629 38.622 1.007 RESID 71 (D): H 8.890 8.890 9.032 -0.142 RESID 72 (G): N 100.856 100.856 104.071 -3.215 RESID 72 (G): C 173.149 173.149 173.153 -0.004 RESID 72 (G): CA 45.255 45.255 45.338 -0.083 RESID 72 (G): H 7.437 7.437 8.493 -1.056 RESID 73 (Q): N 117.716 117.716 113.625 4.091 RESID 73 (Q): HA 4.480 4.480 4.395 0.085 RESID 73 (Q): C 173.981 173.981 173.012 0.969 RESID 73 (Q): CA 53.285 53.285 53.058 0.227 RESID 73 (Q): CB 31.910 31.910 30.563 1.347 RESID 73 (Q): H 6.923 6.923 6.402 0.521 RESID 74 (W): N 123.738 123.738 121.287 2.451 RESID 74 (W): HA 5.813 5.813 5.089 0.724 RESID 74 (W): C 177.239 177.239 177.207 0.032 RESID 74 (W): CA 56.788 56.788 57.475 -0.687 RESID 74 (W): CB 29.918 29.918 29.821 0.097 RESID 74 (W): H 8.836 8.836 8.697 0.139 RESID 75 (V): N 121.900 121.900 119.869 2.031 RESID 75 (V): HA 4.986 4.986 4.873 0.113 RESID 75 (V): C 172.903 172.903 174.035 -1.132 RESID 75 (V): CA 60.625 60.625 59.438 1.187 RESID 75 (V): CB 36.654 36.654 35.611 1.043 RESID 75 (V): H 10.049 10.049 8.783 1.266 RESID 76 (H): N 119.400 119.400 116.047 3.353 RESID 76 (H): HA 5.578 5.578 5.273 0.305 RESID 76 (H): C 173.084 173.084 173.362 -0.278 RESID 76 (H): CA 54.260 54.260 54.666 -0.406 RESID 76 (H): CB 32.807 32.807 32.557 0.250 RESID 76 (H): H 7.758 7.758 8.374 -0.616 RESID 77 (D): N 121.057 121.057 121.381 -0.324 RESID 77 (D): HA 5.104 5.104 4.900 0.204 RESID 77 (D): CA 50.464 50.464 51.621 -1.157 RESID 77 (D): CB 42.269 42.269 42.700 -0.430 RESID 77 (D): H 10.717 10.717 9.103 1.614 RESID 78 (P): HA 4.535 4.535 4.606 -0.071 RESID 78 (P): C 177.387 177.387 177.585 -0.198 RESID 78 (P): CA 63.597 63.597 64.253 -0.656 RESID 78 (P): CB 32.326 32.326 32.563 -0.237 RESID 79 (S): N 116.058 116.058 113.431 2.627 RESID 79 (S): HA 4.477 4.477 4.411 0.066 RESID 79 (S): C 173.819 173.819 174.745 -0.926 RESID 79 (S): CA 59.369 59.369 59.600 -0.231 RESID 79 (S): CB 63.875 63.875 63.614 0.261 RESID 79 (S): H 8.853 8.853 8.076 0.777 RESID 80 (E): N 122.620 122.620 120.595 2.025 RESID 80 (E): HA 4.959 4.959 4.686 0.273 RESID 80 (E): CA 53.401 53.401 54.484 -1.083 RESID 80 (E): CB 30.620 30.620 30.191 0.429 RESID 80 (E): H 7.332 7.332 7.418 -0.086 RESID 81 (P): HA 4.439 4.439 4.472 -0.033 RESID 81 (P): C 177.020 177.020 175.492 1.528 RESID 81 (P): CA 63.696 63.696 63.214 0.482 RESID 81 (P): CB 28.219 28.219 30.232 -2.013 RESID 82 (V): N 114.720 114.720 116.574 -1.854 RESID 82 (V): HA 5.467 5.467 5.014 0.453 RESID 82 (V): C 175.787 175.787 174.824 0.963 RESID 82 (V): CA 58.599 58.599 59.067 -0.468 RESID 82 (V): CB 36.758 36.758 34.201 2.557 RESID 82 (V): H 8.221 8.221 7.830 0.391 RESID 83 (V): N 117.999 117.999 121.544 -3.545 RESID 83 (V): HA 4.410 4.410 4.441 -0.031 RESID 83 (V): C 173.384 173.384 174.099 -0.715 RESID 83 (V): CA 59.533 59.533 59.807 -0.274 RESID 83 (V): CB 35.305 35.305 36.439 -1.134 RESID 83 (V): H 8.898 8.898 8.915 -0.017 RESID 84 (T): N 120.469 120.469 123.233 -2.764 RESID 84 (T): HA 4.751 4.751 4.506 0.245 RESID 84 (T): C 174.975 174.975 174.312 0.663 RESID 84 (T): CA 61.446 61.446 62.407 -0.961 RESID 84 (T): CB 68.959 68.959 68.263 0.696 RESID 84 (T): H 8.309 8.309 8.309 0.000 RESID 85 (S): N 123.544 123.544 121.908 1.636 RESID 85 (S): HA 4.533 4.533 4.370 0.163 RESID 85 (S): CA 57.027 57.027 57.658 -0.631 RESID 85 (S): CB 65.264 65.264 64.537 0.727 RESID 85 (S): H 9.137 9.137 8.172 0.965 RESID 86 (Q): HA 4.092 4.092 4.185 -0.093 RESID 86 (Q): C 176.451 176.451 176.244 0.207 RESID 86 (Q): CA 58.070 58.070 57.927 0.143 RESID 86 (Q): CB 28.135 28.135 28.194 -0.059 RESID 87 (L): N 117.032 117.032 119.492 -2.460 RESID 87 (L): HA 4.259 4.259 4.464 -0.205 RESID 87 (L): C 177.470 177.470 177.286 0.184 RESID 87 (L): CA 54.650 54.650 54.344 0.306 RESID 87 (L): CB 41.676 41.676 40.820 0.856 RESID 87 (L): H 7.692 7.692 8.066 -0.374 RESID 88 (G): N 107.770 107.770 108.575 -0.805 RESID 88 (G): C 174.029 174.029 174.155 -0.126 RESID 88 (G): CA 45.262 45.262 45.759 -0.497 RESID 88 (G): H 7.932 7.932 7.698 0.234 RESID 89 (T): N 112.596 112.596 113.371 -0.775 RESID 89 (T): HA 4.259 4.259 4.542 -0.283 RESID 89 (T): C 172.837 172.837 174.615 -1.778 RESID 89 (T): CA 60.743 60.743 60.099 0.644 RESID 89 (T): CB 69.845 69.845 69.896 -0.051 RESID 89 (T): H 7.148 7.148 7.249 -0.101 RESID 90 (I): N 123.927 123.927 127.757 -3.830 RESID 90 (I): HA 4.410 4.410 4.195 0.215 RESID 90 (I): C 175.007 175.007 175.192 -0.185 RESID 90 (I): CA 60.551 60.551 60.492 0.059 RESID 90 (I): CB 38.935 38.935 36.506 2.429 RESID 90 (I): H 8.514 8.514 8.820 -0.306 RESID 91 (N): N 123.450 123.450 123.460 -0.010 RESID 91 (N): HA 5.287 5.287 4.971 0.316 RESID 91 (N): C 175.916 175.916 173.742 2.174 RESID 91 (N): CA 50.976 50.976 51.574 -0.598 RESID 91 (N): CB 42.176 42.176 41.241 0.935 RESID 91 (N): H 8.497 8.497 8.558 -0.061 RESID 92 (N): N 115.675 115.675 117.788 -2.113 RESID 92 (N): HA 5.611 5.611 4.681 0.930 RESID 92 (N): C 173.765 173.765 174.422 -0.657 RESID 92 (N): CA 54.812 54.812 53.890 0.922 RESID 92 (N): CB 41.743 41.743 38.694 3.049 RESID 92 (N): H 8.721 8.721 8.332 0.389 RESID 93 (L): N 120.001 120.001 120.474 -0.473 RESID 93 (L): HA 5.337 5.337 4.638 0.699 RESID 93 (L): C 175.864 175.864 175.116 0.748 RESID 93 (L): CA 53.522 53.522 54.419 -0.897 RESID 93 (L): CB 47.123 47.123 45.679 1.444 RESID 93 (L): H 7.661 7.661 7.897 -0.236 RESID 94 (I): N 124.682 124.682 126.651 -1.969 RESID 94 (I): HA 4.847 4.847 4.690 0.157 RESID 94 (I): C 172.078 172.078 173.440 -1.362 RESID 94 (I): CA 59.351 59.351 60.417 -1.066 RESID 94 (I): CB 42.091 42.091 42.210 -0.119 RESID 94 (I): H 9.282 9.282 9.331 -0.049 RESID 95 (H): N 126.782 126.782 128.755 -1.973 RESID 95 (H): HA 5.110 5.110 4.975 0.135 RESID 95 (H): C 174.655 174.655 173.713 0.942 RESID 95 (H): CA 54.334 54.334 54.658 -0.324 RESID 95 (H): CB 31.399 31.399 29.787 1.612 RESID 95 (H): H 8.690 8.690 8.748 -0.058 RESID 96 (V): N 128.616 128.616 126.429 2.187 RESID 96 (V): HA 4.115 4.115 4.264 -0.149 RESID 96 (V): C 175.515 175.515 175.252 0.263 RESID 96 (V): CA 62.502 62.502 62.404 0.098 RESID 96 (V): CB 32.332 32.332 32.839 -0.506 RESID 96 (V): H 9.082 9.082 8.204 0.878 RESID 97 (K): N 128.692 128.692 123.839 4.853 RESID 97 (K): HA 4.550 4.550 4.720 -0.170 RESID 97 (K): C 176.019 176.019 174.933 1.086 RESID 97 (K): CA 55.091 55.091 54.364 0.728 RESID 97 (K): CB 34.588 34.588 35.747 -1.159 RESID 97 (K): H 8.708 8.708 8.297 0.411 RESID 98 (K): N 122.635 122.635 119.663 2.972 RESID 98 (K): HA 4.122 4.122 4.630 -0.508 RESID 98 (K): C 176.947 176.947 176.088 0.859 RESID 98 (K): CA 57.232 57.232 56.423 0.809 RESID 98 (K): CB 32.849 32.849 33.234 -0.385 RESID 98 (K): H 8.717 8.717 8.520 0.197 RESID 99 (S): N 116.737 116.737 114.574 2.163 RESID 99 (S): HA 4.357 4.357 4.435 -0.078 RESID 99 (S): C 174.335 174.335 173.929 0.406 RESID 99 (S): CA 58.240 58.240 58.245 -0.005 RESID 99 (S): CB 63.664 63.664 63.865 -0.201 RESID 99 (S): H 8.393 8.393 8.692 -0.299 RESID 100 (D): N 122.287 122.287 121.977 0.310 RESID 100 (D): HA 4.526 4.526 4.583 -0.057 RESID 100 (D): C 175.823 175.823 177.294 -1.471 RESID 100 (D): CA 54.813 54.813 55.843 -1.030 RESID 100 (D): CB 40.938 40.938 41.150 -0.212 RESID 100 (D): H 8.288 8.288 8.346 -0.058 RESID 101 (F): N 118.668 118.668 114.269 4.399 RESID 101 (F): HA 4.575 4.575 4.588 -0.013 RESID 101 (F): C 175.279 175.279 176.153 -0.874 RESID 101 (F): CA 57.462 57.462 58.757 -1.295 RESID 101 (F): CB 39.557 39.557 38.743 0.814 RESID 101 (F): H 7.923 7.923 7.666 0.257 RESID 102 (E): N 122.081 122.081 118.429 3.652 RESID 102 (E): HA 4.180 4.180 3.811 0.369 RESID 102 (E): C 175.388 175.388 176.533 -1.145 RESID 102 (E): CA 56.308 56.308 57.631 -1.323 RESID 102 (E): CB 30.585 30.585 29.276 1.309 RESID 102 (E): H 8.138 8.138 7.407 0.731 RESID 103 (V): N 120.545 120.545 118.845 1.700 RESID 103 (V): HA 4.024 4.024 3.977 0.047 RESID 103 (V): C 175.359 175.359 175.796 -0.437 RESID 103 (V): CA 61.673 61.673 61.606 0.067 RESID 103 (V): CB 33.098 33.098 32.628 0.470 RESID 103 (V): H 7.934 7.934 7.363 0.571 RESID 104 (F): N 124.359 124.359 124.131 0.228 RESID 104 (F): HA 4.695 4.695 4.660 0.035 RESID 104 (F): C 174.530 174.530 175.575 -1.045 RESID 104 (F): CA 57.140 57.140 57.853 -0.713 RESID 104 (F): CB 39.964 39.964 38.729 1.235 RESID 104 (F): H 8.340 8.340 8.083 0.257 N HA C CA CB H RESID 3 (M): 0.455 -0.104 0.295 0.477 0.489 0.451 RESID 4 (G): -4.084 ----- -0.429 0.419 ----- -0.076 RESID 5 (I): -0.438 -0.173 0.081 -0.295 -0.119 0.007 RESID 6 (R): -0.014 -0.201 -0.789 0.740 -0.808 0.007 RESID 7 (N): 5.946 -0.216 0.987 1.322 1.708 -0.341 RESID 8 (S): 1.187 ----- 0.260 0.855 -1.223 -0.099 RESID 9 (D): 1.587 -0.053 -0.229 -0.108 -0.295 -0.156 RESID 10 (S): 1.208 -0.185 1.626 0.173 -1.018 0.189 RESID 11 (V): -0.151 -0.038 1.853 -0.796 -1.157 -0.111 RESID 12 (K): 0.480 ----- ----- ----- ----- -0.030 RESID 13 (P): ----- 0.050 0.228 -0.496 0.347 ----- RESID 14 (T): -0.994 0.099 -0.510 -1.020 0.275 0.521 RESID 15 (Q): 1.682 0.217 -0.523 -1.260 0.020 -0.020 RESID 16 (Q): 2.678 -0.215 0.476 0.310 0.262 -0.067 RESID 17 (A): 1.857 -0.152 0.751 -0.065 -1.064 0.001 RESID 18 (R): 1.612 -0.085 ----- -0.231 0.042 -0.064 RESID 19 (P): ----- 0.113 -0.130 0.418 -0.198 ----- RESID 20 (T): 8.038 -0.135 -2.127 2.915 1.184 0.909 RESID 21 (V): 1.427 0.341 0.902 -0.338 0.299 0.204 RESID 22 (I): 4.174 -0.301 -0.636 -0.635 -2.865 0.744 RESID 23 (R): 0.342 0.402 -0.411 -1.014 2.664 -0.083 RESID 24 (W): -4.987 -0.149 3.424 -0.440 0.029 -0.027 RESID 25 (S): 2.019 0.148 ----- 1.300 -0.349 0.702 RESID 26 (E): ----- -0.295 -0.433 -1.362 -1.180 ----- RESID 27 (G): 1.583 ----- -1.379 -0.555 ----- -0.254 RESID 28 (G): -1.696 ----- -1.837 -0.445 ----- 0.031 RESID 29 (K): 2.438 0.124 0.866 1.185 0.443 1.659 RESID 30 (E): 3.114 -0.181 -0.267 0.530 0.563 0.943 RESID 31 (V): 1.942 -0.149 -0.539 0.750 2.142 -0.526 RESID 32 (F): -0.792 0.076 0.458 -1.227 0.377 0.602 RESID 33 (I): -4.012 -0.021 -0.065 0.225 1.422 0.118 RESID 34 (S): -4.656 -0.283 -1.142 0.334 2.066 -0.104 RESID 35 (G): -2.212 ----- 0.043 1.452 ----- 0.295 RESID 36 (S): -0.499 -1.025 0.106 0.045 -1.608 0.928 RESID 37 (F): 0.944 0.135 -0.195 -1.356 -0.276 -1.394 RESID 38 (N): 3.573 0.242 1.013 -0.655 -2.594 -0.493 RESID 39 (N): -1.103 -0.196 -1.733 0.381 -0.299 0.213 RESID 40 (W): -0.666 -0.159 1.859 -0.489 -1.178 0.621 RESID 41 (S): -0.047 -0.400 0.686 1.725 0.226 -0.926 RESID 42 (T): -2.006 0.231 2.401 -1.614 1.399 -0.657 RESID 43 (K): -4.183 0.177 -1.280 0.048 0.053 0.153 RESID 44 (I): 1.232 0.083 ----- 0.227 1.384 0.566 RESID 45 (P): ----- -0.073 -1.759 0.171 -0.117 ----- RESID 46 (L): -2.578 0.083 ----- 1.719 -0.079 0.569 RESID 47 (I): ----- 0.482 -0.144 -1.656 2.682 ----- RESID 48 (K): -0.966 0.064 0.588 -0.203 -0.211 0.249 RESID 49 (S): 2.394 -0.318 ----- 0.144 -1.932 0.481 RESID 50 (H): ----- -0.283 ----- -0.532 -2.005 ----- RESID 51 (N): ----- 0.067 -0.227 -0.386 -0.109 ----- RESID 52 (D): 3.672 0.486 0.089 0.152 1.539 0.591 RESID 53 (F): 0.939 0.490 -0.153 -0.843 1.491 -0.301 RESID 54 (V): -2.245 0.720 ----- -1.241 0.251 1.235 RESID 55 (A): ----- 0.085 -0.959 0.479 0.047 ----- RESID 56 (I): 0.492 0.225 1.031 1.306 0.036 -0.080 RESID 57 (L): 4.514 -0.199 0.038 0.416 -0.980 1.043 RESID 58 (D): 4.168 -0.088 -0.757 -0.885 -0.548 0.219 RESID 59 (L): -0.313 -0.259 ----- -0.341 -0.815 -0.596 RESID 60 (P): ----- 0.077 -0.833 -0.763 0.122 ----- RESID 61 (E): -2.468 -0.154 -0.141 -1.281 0.571 -0.141 RESID 62 (G): -2.023 ----- -0.381 -1.487 ----- 1.233 RESID 63 (E): -2.952 0.302 1.535 -0.219 -1.098 -0.042 RESID 64 (H): 0.919 -0.284 0.970 0.313 1.198 -0.279 RESID 65 (Q): 3.628 0.916 1.429 -1.585 0.103 -0.497 RESID 66 (Y): -2.498 -0.138 -2.222 2.178 -1.047 1.220 RESID 67 (K): 0.356 -0.180 -1.569 1.630 0.411 0.536 RESID 68 (F): -3.826 0.185 -1.713 0.561 0.146 0.122 RESID 69 (F): 1.959 -0.325 1.324 -0.968 -0.540 0.309 RESID 70 (V): 1.340 -0.399 0.378 0.786 -1.606 0.817 RESID 71 (D): 4.517 0.080 -0.189 0.725 1.007 -0.142 RESID 72 (G): -3.215 ----- -0.004 -0.083 ----- -1.056 RESID 73 (Q): 4.091 0.085 0.969 0.227 1.347 0.521 RESID 74 (W): 2.451 0.724 0.032 -0.687 0.097 0.139 RESID 75 (V): 2.031 0.113 -1.132 1.187 1.043 1.266 RESID 76 (H): 3.353 0.305 -0.278 -0.406 0.250 -0.616 RESID 77 (D): -0.324 0.204 ----- -1.157 -0.430 1.614 RESID 78 (P): ----- -0.071 -0.198 -0.656 -0.237 ----- RESID 79 (S): 2.627 0.066 -0.926 -0.231 0.261 0.777 RESID 80 (E): 2.025 0.273 ----- -1.083 0.429 -0.086 RESID 81 (P): ----- -0.033 1.528 0.482 -2.013 ----- RESID 82 (V): -1.854 0.453 0.963 -0.468 2.557 0.391 RESID 83 (V): -3.545 -0.031 -0.715 -0.274 -1.134 -0.017 RESID 84 (T): -2.764 0.245 0.663 -0.961 0.696 0.000 RESID 85 (S): 1.636 0.163 ----- -0.631 0.727 0.965 RESID 86 (Q): ----- -0.093 0.207 0.143 -0.059 ----- RESID 87 (L): -2.460 -0.205 0.184 0.306 0.856 -0.374 RESID 88 (G): -0.805 ----- -0.126 -0.497 ----- 0.234 RESID 89 (T): -0.775 -0.283 -1.778 0.644 -0.051 -0.101 RESID 90 (I): -3.830 0.215 -0.185 0.059 2.429 -0.306 RESID 91 (N): -0.010 0.316 2.174 -0.598 0.935 -0.061 RESID 92 (N): -2.113 0.930 -0.657 0.922 3.049 0.389 RESID 93 (L): -0.473 0.699 0.748 -0.897 1.444 -0.236 RESID 94 (I): -1.969 0.157 -1.362 -1.066 -0.119 -0.049 RESID 95 (H): -1.973 0.135 0.942 -0.324 1.612 -0.058 RESID 96 (V): 2.187 -0.149 0.263 0.098 -0.506 0.878 RESID 97 (K): 4.853 -0.170 1.086 0.728 -1.159 0.411 RESID 98 (K): 2.972 -0.508 0.859 0.809 -0.385 0.197 RESID 99 (S): 2.163 -0.078 0.406 -0.005 -0.201 -0.299 RESID 100 (D): 0.310 -0.057 -1.471 -1.030 -0.212 -0.058 RESID 101 (F): 4.399 -0.013 -0.874 -1.295 0.814 0.257 RESID 102 (E): 3.652 0.369 -1.145 -1.323 1.309 0.731 RESID 103 (V): 1.700 0.047 -0.437 0.067 0.470 0.571 RESID 104 (F): 0.228 0.035 -1.045 -0.713 1.235 0.257 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 91 Average Difference: -0.517 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 107 Average Difference: -0.010 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 91 Average Difference: 0.006 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 102 Average Difference: 0.089 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 95 Average Difference: -0.166 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 91 Average Difference: -0.192 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.857 5.752 RESID 2 (A): HA 4.336 4.336 4.653 -0.317 RESID 2 (A): C 177.730 177.730 178.187 -0.457 RESID 2 (A): CA 52.590 52.590 51.714 0.876 RESID 2 (A): CB 19.509 19.509 19.517 -0.008 RESID 2 (A): H 8.252 8.252 8.225 0.027 RESID 3 (M): N 119.597 119.597 121.547 -1.950 RESID 3 (M): HA 4.457 4.457 4.356 0.101 RESID 3 (M): C 176.640 176.640 176.772 -0.132 RESID 3 (M): CA 55.433 55.433 55.737 -0.304 RESID 3 (M): CB 32.141 32.141 32.843 -0.702 RESID 3 (M): H 8.526 8.526 8.730 -0.204 RESID 4 (G): N 110.104 110.104 108.814 1.290 RESID 4 (G): C 173.846 173.846 173.274 0.572 RESID 4 (G): CA 45.289 45.289 44.461 0.829 RESID 4 (G): H 8.388 8.388 8.007 0.381 RESID 5 (I): N 120.177 120.177 122.991 -2.814 RESID 5 (I): HA 4.142 4.142 4.420 -0.278 RESID 5 (I): C 176.245 176.245 175.647 0.598 RESID 5 (I): CA 60.706 60.706 61.109 -0.403 RESID 5 (I): CB 38.686 38.686 38.522 0.164 RESID 5 (I): H 7.995 7.995 8.124 -0.129 RESID 6 (R): N 125.295 125.295 128.438 -3.143 RESID 6 (R): HA 4.347 4.347 4.562 -0.215 RESID 6 (R): C 174.908 174.908 175.627 -0.719 RESID 6 (R): CA 55.812 55.812 54.864 0.948 RESID 6 (R): CB 30.829 30.829 31.197 -0.368 RESID 6 (R): H 8.451 8.451 8.333 0.118 RESID 7 (N): N 125.979 125.979 116.380 9.599 RESID 7 (N): HA 4.483 4.483 4.466 0.017 RESID 7 (N): C 175.993 175.993 175.252 0.741 RESID 7 (N): CA 54.699 54.699 53.786 0.913 RESID 7 (N): CB 40.744 40.744 37.319 3.425 RESID 7 (N): H 8.072 8.072 8.827 -0.755 RESID 8 (S): N 120.939 120.939 113.909 7.030 RESID 8 (S): C 174.402 174.402 175.089 -0.687 RESID 8 (S): CA 58.678 58.678 60.284 -1.606 RESID 8 (S): CB 63.735 63.735 63.484 0.251 RESID 8 (S): H 8.363 8.363 8.417 -0.054 RESID 9 (D): N 122.169 122.169 119.535 2.634 RESID 9 (D): HA 4.612 4.612 4.629 -0.017 RESID 9 (D): C 176.302 176.302 175.465 0.837 RESID 9 (D): CA 54.667 54.667 54.198 0.469 RESID 9 (D): CB 41.092 41.092 41.170 -0.078 RESID 9 (D): H 8.334 8.334 7.963 0.371 RESID 10 (S): N 115.330 115.330 116.140 -0.810 RESID 10 (S): HA 4.408 4.408 4.157 0.251 RESID 10 (S): C 174.338 174.338 172.961 1.377 RESID 10 (S): CA 58.421 58.421 58.661 -0.240 RESID 10 (S): CB 63.749 63.749 62.882 0.867 RESID 10 (S): H 8.130 8.130 8.147 -0.017 RESID 11 (V): N 121.719 121.719 121.142 0.577 RESID 11 (V): HA 4.088 4.088 4.173 -0.085 RESID 11 (V): C 175.837 175.837 175.541 0.296 RESID 11 (V): CA 61.972 61.972 61.846 0.126 RESID 11 (V): CB 32.508 32.508 32.430 0.078 RESID 11 (V): H 8.040 8.040 8.119 -0.079 RESID 12 (K): N 126.544 126.544 125.218 1.326 RESID 12 (K): H 8.349 8.349 8.587 -0.238 RESID 13 (P): HA 4.459 4.459 4.415 0.044 RESID 13 (P): C 177.038 177.038 176.600 0.438 RESID 13 (P): CA 62.868 62.868 63.586 -0.718 RESID 13 (P): CB 32.182 32.182 31.883 0.299 RESID 14 (T): N 114.515 114.515 110.495 4.020 RESID 14 (T): HA 4.255 4.255 4.494 -0.239 RESID 14 (T): C 174.477 174.477 173.948 0.529 RESID 14 (T): CA 61.813 61.813 60.582 1.231 RESID 14 (T): CB 69.675 69.675 71.245 -1.570 RESID 14 (T): H 8.234 8.234 7.567 0.667 RESID 15 (Q): N 122.586 122.586 120.757 1.829 RESID 15 (Q): HA 4.346 4.346 4.525 -0.179 RESID 15 (Q): C 175.452 175.452 175.596 -0.144 RESID 15 (Q): CA 55.562 55.562 55.349 0.213 RESID 15 (Q): CB 29.535 29.535 30.183 -0.648 RESID 15 (Q): H 8.380 8.380 8.372 0.008 RESID 16 (Q): N 122.137 122.137 121.199 0.938 RESID 16 (Q): HA 4.260 4.260 4.573 -0.313 RESID 16 (Q): C 175.050 175.050 174.193 0.857 RESID 16 (Q): CA 55.542 55.542 54.989 0.553 RESID 16 (Q): CB 29.726 29.726 29.422 0.304 RESID 16 (Q): H 8.457 8.457 8.601 -0.144 RESID 17 (A): N 125.292 125.292 125.093 0.199 RESID 17 (A): HA 4.311 4.311 4.476 -0.165 RESID 17 (A): C 176.628 176.628 175.743 0.885 RESID 17 (A): CA 51.712 51.712 52.109 -0.397 RESID 17 (A): CB 19.967 19.967 20.743 -0.776 RESID 17 (A): H 8.323 8.323 8.366 -0.043 RESID 18 (R): N 122.106 122.106 122.179 -0.073 RESID 18 (R): HA 4.621 4.621 4.675 -0.054 RESID 18 (R): CA 53.226 53.226 53.812 -0.586 RESID 18 (R): CB 30.775 30.775 31.199 -0.424 RESID 18 (R): H 8.591 8.591 8.620 -0.029 RESID 19 (P): HA 4.584 4.584 4.448 0.136 RESID 19 (P): C 176.098 176.098 176.215 -0.117 RESID 19 (P): CA 62.961 62.961 62.517 0.444 RESID 19 (P): CB 32.145 32.145 32.351 -0.206 RESID 20 (T): N 121.694 121.694 113.781 7.913 RESID 20 (T): HA 4.228 4.228 4.276 -0.048 RESID 20 (T): C 172.413 172.413 174.264 -1.851 RESID 20 (T): CA 62.891 62.891 60.068 2.823 RESID 20 (T): CB 71.036 71.036 69.816 1.220 RESID 20 (T): H 9.046 9.046 8.145 0.901 RESID 21 (V): N 127.141 127.141 124.805 2.336 RESID 21 (V): HA 4.547 4.547 4.228 0.319 RESID 21 (V): C 175.345 175.345 174.751 0.594 RESID 21 (V): CA 61.780 61.780 61.700 0.080 RESID 21 (V): CB 32.259 32.259 31.578 0.680 RESID 21 (V): H 8.572 8.572 8.338 0.234 RESID 22 (I): N 130.341 130.341 127.760 2.581 RESID 22 (I): HA 4.293 4.293 4.528 -0.235 RESID 22 (I): C 173.794 173.794 174.368 -0.574 RESID 22 (I): CA 59.451 59.451 60.656 -1.205 RESID 22 (I): CB 39.664 39.664 42.276 -2.612 RESID 22 (I): H 8.913 8.913 8.178 0.735 RESID 23 (R): N 125.596 125.596 125.216 0.380 RESID 23 (R): HA 5.509 5.509 5.069 0.440 RESID 23 (R): C 174.125 174.125 174.496 -0.371 RESID 23 (R): CA 54.005 54.005 55.062 -1.057 RESID 23 (R): CB 34.584 34.584 31.856 2.728 RESID 23 (R): H 8.595 8.595 8.679 -0.084 RESID 24 (W): N 123.124 123.124 127.587 -4.463 RESID 24 (W): HA 4.787 4.787 4.844 -0.057 RESID 24 (W): C 177.208 177.208 173.799 3.409 RESID 24 (W): CA 55.974 55.974 56.206 -0.232 RESID 24 (W): CB 32.407 32.407 31.832 0.575 RESID 24 (W): H 9.098 9.098 8.853 0.245 RESID 25 (S): N 123.623 123.623 122.414 1.209 RESID 25 (S): HA 4.827 4.827 4.582 0.245 RESID 25 (S): CA 58.442 58.442 57.322 1.120 RESID 25 (S): CB 63.993 63.993 64.814 -0.821 RESID 25 (S): H 8.837 8.837 7.947 0.890 RESID 26 (E): HA 4.141 4.141 4.384 -0.243 RESID 26 (E): C 175.915 175.915 175.953 -0.038 RESID 26 (E): CA 55.264 55.264 56.526 -1.262 RESID 26 (E): CB 29.284 29.284 30.831 -1.547 RESID 27 (G): N 109.186 109.186 109.528 -0.342 RESID 27 (G): C 173.380 173.380 173.865 -0.485 RESID 27 (G): CA 44.632 44.632 44.882 -0.250 RESID 27 (G): H 8.434 8.434 8.339 0.095 RESID 28 (G): N 106.478 106.478 106.239 0.239 RESID 28 (G): C 172.572 172.572 174.451 -1.879 RESID 28 (G): CA 43.697 43.697 44.453 -0.756 RESID 28 (G): H 7.948 7.948 7.888 0.060 RESID 29 (K): N 120.742 120.742 117.666 3.076 RESID 29 (K): HA 4.615 4.615 4.476 0.139 RESID 29 (K): C 177.173 177.173 175.670 1.503 RESID 29 (K): CA 57.951 57.951 57.069 0.882 RESID 29 (K): CB 33.835 33.835 33.871 -0.036 RESID 29 (K): H 10.077 10.077 8.653 1.424 RESID 30 (E): N 121.578 121.578 117.245 4.333 RESID 30 (E): HA 4.197 4.197 4.448 -0.251 RESID 30 (E): C 173.541 173.541 173.805 -0.264 RESID 30 (E): CA 55.980 55.980 55.225 0.755 RESID 30 (E): CB 32.473 32.473 31.603 0.870 RESID 30 (E): H 8.810 8.810 8.012 0.798 RESID 31 (V): N 124.182 124.182 121.871 2.311 RESID 31 (V): HA 4.540 4.540 4.578 -0.038 RESID 31 (V): C 173.552 173.552 174.228 -0.676 RESID 31 (V): CA 61.235 61.235 60.443 0.792 RESID 31 (V): CB 35.261 35.261 32.963 2.298 RESID 31 (V): H 7.704 7.704 8.238 -0.534 RESID 32 (F): N 123.930 123.930 124.485 -0.555 RESID 32 (F): HA 5.567 5.567 5.374 0.193 RESID 32 (F): C 174.872 174.872 174.391 0.481 RESID 32 (F): CA 54.985 54.985 56.480 -1.495 RESID 32 (F): CB 44.349 44.349 43.912 0.437 RESID 32 (F): H 8.856 8.856 8.106 0.750 RESID 33 (I): N 116.493 116.493 121.211 -4.718 RESID 33 (I): HA 5.480 5.480 5.552 -0.072 RESID 33 (I): C 174.067 174.067 174.075 -0.008 RESID 33 (I): CA 59.509 59.509 59.195 0.314 RESID 33 (I): CB 43.294 43.294 41.913 1.381 RESID 33 (I): H 9.316 9.316 9.246 0.070 RESID 34 (S): N 116.962 116.962 121.902 -4.940 RESID 34 (S): HA 4.496 4.496 4.780 -0.284 RESID 34 (S): C 170.691 170.691 171.844 -1.153 RESID 34 (S): CA 57.343 57.343 56.922 0.420 RESID 34 (S): CB 67.249 67.249 65.230 2.019 RESID 34 (S): H 8.518 8.518 8.605 -0.087 RESID 35 (G): N 106.806 106.806 108.896 -2.090 RESID 35 (G): C 172.451 172.451 172.314 0.137 RESID 35 (G): CA 45.061 45.061 43.252 1.809 RESID 35 (G): H 7.200 7.200 7.197 0.003 RESID 36 (S): N 115.550 115.550 116.154 -0.604 RESID 36 (S): HA 3.388 3.388 4.268 -0.880 RESID 36 (S): C 177.094 177.094 176.951 0.143 RESID 36 (S): CA 60.882 60.882 60.894 -0.012 RESID 36 (S): CB 61.978 61.978 63.395 -1.417 RESID 36 (S): H 8.952 8.952 7.873 1.079 RESID 37 (F): N 118.633 118.633 118.222 0.411 RESID 37 (F): HA 4.461 4.461 4.278 0.183 RESID 37 (F): C 175.254 175.254 175.470 -0.216 RESID 37 (F): CA 56.756 56.756 58.306 -1.550 RESID 37 (F): CB 37.763 37.763 38.038 -0.275 RESID 37 (F): H 6.475 6.475 8.017 -1.542 RESID 38 (N): N 119.885 119.885 116.111 3.774 RESID 38 (N): HA 4.940 4.940 4.677 0.263 RESID 38 (N): C 175.954 175.954 175.007 0.947 RESID 38 (N): CA 51.281 51.281 51.744 -0.463 RESID 38 (N): CB 37.201 37.201 39.755 -2.554 RESID 38 (N): H 6.610 6.610 6.945 -0.335 RESID 39 (N): N 117.264 117.264 118.389 -1.125 RESID 39 (N): HA 4.310 4.310 4.469 -0.159 RESID 39 (N): C 173.171 173.171 174.841 -1.670 RESID 39 (N): CA 54.788 54.788 54.519 0.269 RESID 39 (N): CB 36.994 36.994 37.178 -0.184 RESID 39 (N): H 7.822 7.822 7.899 -0.077 RESID 40 (W): N 113.463 113.463 113.984 -0.521 RESID 40 (W): HA 4.001 4.001 4.207 -0.206 RESID 40 (W): C 177.457 177.457 176.359 1.098 RESID 40 (W): CA 57.585 57.585 57.776 -0.192 RESID 40 (W): CB 24.787 24.787 26.564 -1.778 RESID 40 (W): H 8.300 8.300 7.697 0.603 RESID 41 (S): N 113.321 113.321 114.299 -0.978 RESID 41 (S): HA 4.216 4.216 4.619 -0.403 RESID 41 (S): C 174.913 174.913 174.233 0.680 RESID 41 (S): CA 60.460 60.460 58.848 1.612 RESID 41 (S): CB 64.591 64.591 64.109 0.482 RESID 41 (S): H 7.549 7.549 8.345 -0.796 RESID 42 (T): N 112.097 112.097 114.736 -2.639 RESID 42 (T): HA 4.576 4.576 4.360 0.216 RESID 42 (T): C 174.798 174.798 172.325 2.473 RESID 42 (T): CA 59.920 59.920 61.573 -1.653 RESID 42 (T): CB 71.457 71.457 70.059 1.398 RESID 42 (T): H 7.088 7.088 7.708 -0.620 RESID 43 (K): N 122.104 122.104 126.006 -3.902 RESID 43 (K): HA 4.672 4.672 4.678 -0.006 RESID 43 (K): C 174.839 174.839 176.137 -1.298 RESID 43 (K): CA 55.293 55.293 55.135 0.158 RESID 43 (K): CB 33.338 33.338 33.356 -0.018 RESID 43 (K): H 8.466 8.466 8.295 0.171 RESID 44 (I): N 128.655 128.655 126.692 1.963 RESID 44 (I): HA 4.628 4.628 4.546 0.082 RESID 44 (I): CA 58.572 58.572 58.292 0.280 RESID 44 (I): CB 40.104 40.104 38.636 1.468 RESID 44 (I): H 9.596 9.596 9.149 0.447 RESID 45 (P): HA 4.305 4.305 4.450 -0.145 RESID 45 (P): C 174.315 174.315 176.086 -1.771 RESID 45 (P): CA 62.731 62.731 62.581 0.150 RESID 45 (P): CB 32.246 32.246 32.375 -0.129 RESID 46 (L): N 122.198 122.198 125.643 -3.445 RESID 46 (L): HA 4.513 4.513 4.489 0.024 RESID 46 (L): CA 55.553 55.553 54.165 1.388 RESID 46 (L): CB 42.810 42.810 43.045 -0.235 RESID 46 (L): H 8.157 8.157 7.507 0.650 RESID 47 (I): HA 4.350 4.350 3.920 0.430 RESID 47 (I): C 175.903 175.903 176.004 -0.101 RESID 47 (I): CA 59.414 59.414 61.791 -2.377 RESID 47 (I): CB 39.396 39.396 38.214 1.182 RESID 48 (K): N 128.033 128.033 129.074 -1.041 RESID 48 (K): HA 3.906 3.906 4.083 -0.177 RESID 48 (K): C 176.252 176.252 175.819 0.433 RESID 48 (K): CA 56.702 56.702 57.052 -0.350 RESID 48 (K): CB 32.596 32.596 32.690 -0.094 RESID 48 (K): H 8.661 8.661 8.322 0.339 RESID 49 (S): N 122.194 122.194 118.724 3.470 RESID 49 (S): HA 4.367 4.367 4.689 -0.322 RESID 49 (S): CA 56.282 56.282 56.135 0.147 RESID 49 (S): CB 62.849 62.849 65.668 -2.820 RESID 49 (S): H 8.638 8.638 8.027 0.611 RESID 50 (H): HA 4.042 4.042 4.309 -0.267 RESID 50 (H): CA 57.984 57.984 58.081 -0.097 RESID 50 (H): CB 27.897 27.897 29.794 -1.897 RESID 51 (N): HA 4.715 4.715 4.343 0.372 RESID 51 (N): C 174.091 174.091 174.376 -0.285 RESID 51 (N): CA 53.776 53.776 53.748 0.028 RESID 51 (N): CB 39.134 39.134 38.850 0.284 RESID 52 (D): N 119.149 119.149 114.590 4.559 RESID 52 (D): HA 4.962 4.962 4.374 0.588 RESID 52 (D): C 174.069 174.069 174.178 -0.109 RESID 52 (D): CA 53.544 53.544 53.156 0.388 RESID 52 (D): CB 43.556 43.556 42.222 1.334 RESID 52 (D): H 8.031 8.031 7.439 0.592 RESID 53 (F): N 118.169 118.169 116.910 1.259 RESID 53 (F): HA 5.150 5.150 4.945 0.205 RESID 53 (F): C 175.583 175.583 175.862 -0.279 RESID 53 (F): CA 57.372 57.372 58.077 -0.705 RESID 53 (F): CB 41.891 41.891 40.480 1.411 RESID 53 (F): H 8.534 8.534 8.219 0.315 RESID 54 (V): N 118.983 118.983 120.409 -1.426 RESID 54 (V): HA 5.325 5.325 4.571 0.754 RESID 54 (V): CA 60.134 60.134 61.228 -1.095 RESID 54 (V): CB 36.749 36.749 36.681 0.068 RESID 54 (V): H 9.324 9.324 8.238 1.086 RESID 55 (A): HA 4.707 4.707 4.729 -0.022 RESID 55 (A): C 174.786 174.786 175.760 -0.974 RESID 55 (A): CA 50.887 50.887 50.253 0.634 RESID 55 (A): CB 21.688 21.688 22.068 -0.380 RESID 56 (I): N 120.457 120.457 120.234 0.223 RESID 56 (I): HA 4.552 4.552 4.330 0.222 RESID 56 (I): C 175.419 175.419 174.387 1.032 RESID 56 (I): CA 60.922 60.922 59.632 1.290 RESID 56 (I): CB 38.491 38.491 38.504 -0.013 RESID 56 (I): H 8.239 8.239 8.341 -0.102 RESID 57 (L): N 127.392 127.392 123.512 3.880 RESID 57 (L): HA 4.506 4.506 4.688 -0.182 RESID 57 (L): C 175.108 175.108 175.193 -0.085 RESID 57 (L): CA 52.742 52.742 52.691 0.051 RESID 57 (L): CB 45.170 45.170 46.044 -0.874 RESID 57 (L): H 8.828 8.828 7.908 0.920 RESID 58 (D): N 124.255 124.255 120.793 3.462 RESID 58 (D): HA 4.628 4.628 4.731 -0.103 RESID 58 (D): C 175.066 175.066 175.635 -0.569 RESID 58 (D): CA 52.941 52.941 53.950 -1.009 RESID 58 (D): CB 39.707 39.707 40.514 -0.807 RESID 58 (D): H 8.571 8.571 8.364 0.207 RESID 59 (L): N 124.092 124.092 125.121 -1.029 RESID 59 (L): HA 4.535 4.535 4.771 -0.236 RESID 59 (L): CA 50.873 50.873 51.194 -0.321 RESID 59 (L): CB 43.034 43.034 43.258 -0.223 RESID 59 (L): H 7.681 7.681 7.850 -0.169 RESID 60 (P): HA 4.601 4.601 4.488 0.113 RESID 60 (P): C 175.599 175.599 176.192 -0.593 RESID 60 (P): CA 61.482 61.482 62.100 -0.618 RESID 60 (P): CB 32.668 32.668 32.518 0.150 RESID 61 (E): N 119.164 119.164 122.511 -3.347 RESID 61 (E): HA 3.859 3.859 3.900 -0.041 RESID 61 (E): C 176.121 176.121 175.661 0.460 RESID 61 (E): CA 57.458 57.458 58.036 -0.578 RESID 61 (E): CB 30.249 30.249 29.249 1.000 RESID 61 (E): H 8.500 8.500 8.590 -0.090 RESID 62 (G): N 111.529 111.529 114.720 -3.191 RESID 62 (G): C 171.313 171.313 171.760 -0.447 RESID 62 (G): CA 43.469 43.469 45.127 -1.658 RESID 62 (G): H 8.845 8.845 8.464 0.381 RESID 63 (E): N 119.100 119.100 122.591 -3.491 RESID 63 (E): HA 4.782 4.782 4.574 0.208 RESID 63 (E): C 175.530 175.530 174.291 1.239 RESID 63 (E): CA 54.978 54.978 55.028 -0.050 RESID 63 (E): CB 31.383 31.383 32.163 -0.780 RESID 63 (E): H 8.015 8.015 8.103 -0.088 RESID 64 (H): N 121.786 121.786 121.013 0.773 RESID 64 (H): HA 4.817 4.817 5.066 -0.249 RESID 64 (H): C 174.358 174.358 173.505 0.853 RESID 64 (H): CA 54.970 54.970 54.795 0.175 RESID 64 (H): CB 34.109 34.109 32.804 1.305 RESID 64 (H): H 8.830 8.830 8.832 -0.002 RESID 65 (Q): N 121.667 121.667 118.686 2.981 RESID 65 (Q): HA 5.761 5.761 5.017 0.744 RESID 65 (Q): C 175.833 175.833 174.472 1.361 RESID 65 (Q): CA 53.833 53.833 54.992 -1.159 RESID 65 (Q): CB 32.265 32.265 32.027 0.238 RESID 65 (Q): H 8.637 8.637 8.543 0.094 RESID 66 (Y): N 116.908 116.908 120.384 -3.476 RESID 66 (Y): HA 5.175 5.175 5.384 -0.209 RESID 66 (Y): C 171.751 171.751 173.877 -2.126 RESID 66 (Y): CA 56.983 56.983 54.723 2.260 RESID 66 (Y): CB 40.730 40.730 41.709 -0.980 RESID 66 (Y): H 8.894 8.894 7.680 1.214 RESID 67 (K): N 118.307 118.307 118.034 0.273 RESID 67 (K): HA 4.633 4.633 4.680 -0.047 RESID 67 (K): C 173.317 173.317 174.957 -1.640 RESID 67 (K): CA 56.876 56.876 54.950 1.925 RESID 67 (K): CB 37.200 37.200 36.903 0.297 RESID 67 (K): H 8.927 8.927 8.515 0.412 RESID 68 (F): N 118.691 118.691 122.444 -3.753 RESID 68 (F): HA 5.531 5.531 5.227 0.304 RESID 68 (F): C 173.861 173.861 175.385 -1.524 RESID 68 (F): CA 56.948 56.948 56.458 0.490 RESID 68 (F): CB 41.272 41.272 40.986 0.286 RESID 68 (F): H 8.436 8.436 8.292 0.144 RESID 69 (F): N 125.718 125.718 124.028 1.690 RESID 69 (F): HA 4.723 4.723 5.013 -0.290 RESID 69 (F): C 174.574 174.574 173.376 1.198 RESID 69 (F): CA 55.836 55.836 56.481 -0.645 RESID 69 (F): CB 40.156 40.156 40.510 -0.353 RESID 69 (F): H 9.000 9.000 8.693 0.307 RESID 70 (V): N 126.808 126.808 125.319 1.489 RESID 70 (V): HA 4.323 4.323 4.570 -0.247 RESID 70 (V): C 175.641 175.641 175.274 0.367 RESID 70 (V): CA 60.508 60.508 59.793 0.715 RESID 70 (V): CB 33.470 33.470 34.978 -1.508 RESID 70 (V): H 8.688 8.688 8.122 0.566 RESID 71 (D): N 128.747 128.747 124.470 4.277 RESID 71 (D): HA 4.235 4.235 4.137 0.098 RESID 71 (D): C 176.119 176.119 176.290 -0.171 RESID 71 (D): CA 55.649 55.649 55.059 0.590 RESID 71 (D): CB 39.629 39.629 38.678 0.951 RESID 71 (D): H 8.890 8.890 9.212 -0.322 RESID 72 (G): N 100.856 100.856 103.416 -2.560 RESID 72 (G): C 173.149 173.149 173.131 0.018 RESID 72 (G): CA 45.255 45.255 45.101 0.154 RESID 72 (G): H 7.437 7.437 8.360 -0.923 RESID 73 (Q): N 117.716 117.716 114.392 3.324 RESID 73 (Q): HA 4.480 4.480 4.416 0.064 RESID 73 (Q): C 173.981 173.981 173.178 0.803 RESID 73 (Q): CA 53.285 53.285 52.974 0.311 RESID 73 (Q): CB 31.910 31.910 30.790 1.120 RESID 73 (Q): H 6.923 6.923 6.690 0.233 RESID 74 (W): N 123.738 123.738 121.968 1.770 RESID 74 (W): HA 5.813 5.813 5.281 0.532 RESID 74 (W): C 177.239 177.239 177.080 0.159 RESID 74 (W): CA 56.788 56.788 57.272 -0.484 RESID 74 (W): CB 29.918 29.918 29.912 0.006 RESID 74 (W): H 8.836 8.836 8.745 0.091 RESID 75 (V): N 121.900 121.900 120.835 1.065 RESID 75 (V): HA 4.986 4.986 4.784 0.202 RESID 75 (V): C 172.903 172.903 173.982 -1.079 RESID 75 (V): CA 60.625 60.625 59.174 1.451 RESID 75 (V): CB 36.654 36.654 35.607 1.047 RESID 75 (V): H 10.049 10.049 8.708 1.341 RESID 76 (H): N 119.400 119.400 116.857 2.543 RESID 76 (H): HA 5.578 5.578 5.211 0.367 RESID 76 (H): C 173.084 173.084 173.620 -0.536 RESID 76 (H): CA 54.260 54.260 54.065 0.195 RESID 76 (H): CB 32.807 32.807 32.619 0.188 RESID 76 (H): H 7.758 7.758 8.134 -0.376 RESID 77 (D): N 121.057 121.057 120.785 0.272 RESID 77 (D): HA 5.104 5.104 5.087 0.017 RESID 77 (D): CA 50.464 50.464 50.903 -0.439 RESID 77 (D): CB 42.269 42.269 42.296 -0.027 RESID 77 (D): H 10.717 10.717 8.973 1.744 RESID 78 (P): HA 4.535 4.535 4.574 -0.039 RESID 78 (P): C 177.387 177.387 177.443 -0.056 RESID 78 (P): CA 63.597 63.597 64.312 -0.715 RESID 78 (P): CB 32.326 32.326 32.192 0.134 RESID 79 (S): N 116.058 116.058 112.829 3.229 RESID 79 (S): HA 4.477 4.477 4.483 -0.006 RESID 79 (S): C 173.819 173.819 174.901 -1.082 RESID 79 (S): CA 59.369 59.369 59.625 -0.256 RESID 79 (S): CB 63.875 63.875 63.400 0.475 RESID 79 (S): H 8.853 8.853 8.347 0.506 RESID 80 (E): N 122.620 122.620 120.243 2.377 RESID 80 (E): HA 4.959 4.959 4.703 0.256 RESID 80 (E): CA 53.401 53.401 53.597 -0.196 RESID 80 (E): CB 30.620 30.620 30.024 0.596 RESID 80 (E): H 7.332 7.332 7.916 -0.584 RESID 81 (P): HA 4.439 4.439 4.433 0.006 RESID 81 (P): C 177.020 177.020 175.889 1.131 RESID 81 (P): CA 63.696 63.696 63.066 0.630 RESID 81 (P): CB 28.219 28.219 30.508 -2.289 RESID 82 (V): N 114.720 114.720 117.743 -3.023 RESID 82 (V): HA 5.467 5.467 4.830 0.637 RESID 82 (V): C 175.787 175.787 175.080 0.707 RESID 82 (V): CA 58.599 58.599 60.397 -1.798 RESID 82 (V): CB 36.758 36.758 33.780 2.978 RESID 82 (V): H 8.221 8.221 7.687 0.534 RESID 83 (V): N 117.999 117.999 122.579 -4.580 RESID 83 (V): HA 4.410 4.410 4.427 -0.017 RESID 83 (V): C 173.384 173.384 174.275 -0.891 RESID 83 (V): CA 59.533 59.533 60.726 -1.193 RESID 83 (V): CB 35.305 35.305 36.635 -1.330 RESID 83 (V): H 8.898 8.898 8.797 0.101 RESID 84 (T): N 120.469 120.469 123.586 -3.117 RESID 84 (T): HA 4.751 4.751 4.363 0.388 RESID 84 (T): C 174.975 174.975 174.008 0.967 RESID 84 (T): CA 61.446 61.446 62.820 -1.374 RESID 84 (T): CB 68.959 68.959 68.812 0.147 RESID 84 (T): H 8.309 8.309 8.369 -0.060 RESID 85 (S): N 123.544 123.544 120.391 3.153 RESID 85 (S): HA 4.533 4.533 4.328 0.205 RESID 85 (S): CA 57.027 57.027 58.605 -1.578 RESID 85 (S): CB 65.264 65.264 64.305 0.959 RESID 85 (S): H 9.137 9.137 8.404 0.733 RESID 86 (Q): HA 4.092 4.092 4.097 -0.005 RESID 86 (Q): C 176.451 176.451 175.654 0.797 RESID 86 (Q): CA 58.070 58.070 58.208 -0.138 RESID 86 (Q): CB 28.135 28.135 28.187 -0.052 RESID 87 (L): N 117.032 117.032 119.224 -2.192 RESID 87 (L): HA 4.259 4.259 4.417 -0.158 RESID 87 (L): C 177.470 177.470 177.438 0.032 RESID 87 (L): CA 54.650 54.650 54.346 0.304 RESID 87 (L): CB 41.676 41.676 40.118 1.558 RESID 87 (L): H 7.692 7.692 7.442 0.250 RESID 88 (G): N 107.770 107.770 107.661 0.109 RESID 88 (G): C 174.029 174.029 173.938 0.091 RESID 88 (G): CA 45.262 45.262 45.826 -0.564 RESID 88 (G): H 7.932 7.932 7.890 0.042 RESID 89 (T): N 112.596 112.596 111.023 1.573 RESID 89 (T): HA 4.259 4.259 4.523 -0.264 RESID 89 (T): C 172.837 172.837 174.167 -1.330 RESID 89 (T): CA 60.743 60.743 59.635 1.108 RESID 89 (T): CB 69.845 69.845 70.568 -0.723 RESID 89 (T): H 7.148 7.148 7.361 -0.213 RESID 90 (I): N 123.927 123.927 125.621 -1.694 RESID 90 (I): HA 4.410 4.410 4.177 0.233 RESID 90 (I): C 175.007 175.007 175.491 -0.484 RESID 90 (I): CA 60.551 60.551 61.202 -0.651 RESID 90 (I): CB 38.935 38.935 37.145 1.790 RESID 90 (I): H 8.514 8.514 8.798 -0.284 RESID 91 (N): N 123.450 123.450 121.097 2.353 RESID 91 (N): HA 5.287 5.287 4.915 0.372 RESID 91 (N): C 175.916 175.916 173.504 2.412 RESID 91 (N): CA 50.976 50.976 51.977 -1.001 RESID 91 (N): CB 42.176 42.176 41.169 1.007 RESID 91 (N): H 8.497 8.497 8.708 -0.211 RESID 92 (N): N 115.675 115.675 117.230 -1.555 RESID 92 (N): HA 5.611 5.611 4.612 0.999 RESID 92 (N): C 173.765 173.765 173.687 0.078 RESID 92 (N): CA 54.812 54.812 53.775 1.037 RESID 92 (N): CB 41.743 41.743 39.087 2.656 RESID 92 (N): H 8.721 8.721 8.498 0.223 RESID 93 (L): N 120.001 120.001 120.101 -0.100 RESID 93 (L): HA 5.337 5.337 4.901 0.436 RESID 93 (L): C 175.864 175.864 175.385 0.479 RESID 93 (L): CA 53.522 53.522 54.138 -0.616 RESID 93 (L): CB 47.123 47.123 45.560 1.563 RESID 93 (L): H 7.661 7.661 7.832 -0.171 RESID 94 (I): N 124.682 124.682 125.938 -1.256 RESID 94 (I): HA 4.847 4.847 4.819 0.028 RESID 94 (I): C 172.078 172.078 173.788 -1.710 RESID 94 (I): CA 59.351 59.351 59.893 -0.542 RESID 94 (I): CB 42.091 42.091 42.497 -0.406 RESID 94 (I): H 9.282 9.282 9.402 -0.120 RESID 95 (H): N 126.782 126.782 126.482 0.300 RESID 95 (H): HA 5.110 5.110 5.097 0.013 RESID 95 (H): C 174.655 174.655 174.158 0.497 RESID 95 (H): CA 54.334 54.334 54.755 -0.421 RESID 95 (H): CB 31.399 31.399 31.316 0.083 RESID 95 (H): H 8.690 8.690 8.725 -0.035 RESID 96 (V): N 128.616 128.616 124.393 4.223 RESID 96 (V): HA 4.115 4.115 4.332 -0.217 RESID 96 (V): C 175.515 175.515 175.131 0.384 RESID 96 (V): CA 62.502 62.502 61.831 0.671 RESID 96 (V): CB 32.332 32.332 33.324 -0.992 RESID 96 (V): H 9.082 9.082 8.599 0.483 RESID 97 (K): N 128.692 128.692 124.750 3.942 RESID 97 (K): HA 4.550 4.550 4.737 -0.187 RESID 97 (K): C 176.019 176.019 175.069 0.950 RESID 97 (K): CA 55.091 55.091 54.453 0.638 RESID 97 (K): CB 34.588 34.588 34.836 -0.248 RESID 97 (K): H 8.708 8.708 8.260 0.448 RESID 98 (K): N 122.635 122.635 121.208 1.427 RESID 98 (K): HA 4.122 4.122 4.355 -0.233 RESID 98 (K): C 176.947 176.947 176.348 0.599 RESID 98 (K): CA 57.232 57.232 56.539 0.693 RESID 98 (K): CB 32.849 32.849 33.143 -0.294 RESID 98 (K): H 8.717 8.717 8.321 0.396 RESID 99 (S): N 116.737 116.737 115.202 1.535 RESID 99 (S): HA 4.357 4.357 4.730 -0.373 RESID 99 (S): C 174.335 174.335 174.122 0.213 RESID 99 (S): CA 58.240 58.240 57.809 0.431 RESID 99 (S): CB 63.664 63.664 63.395 0.269 RESID 99 (S): H 8.393 8.393 8.690 -0.297 RESID 100 (D): N 122.287 122.287 119.764 2.523 RESID 100 (D): HA 4.526 4.526 4.700 -0.174 RESID 100 (D): C 175.823 175.823 176.007 -0.184 RESID 100 (D): CA 54.813 54.813 55.411 -0.598 RESID 100 (D): CB 40.938 40.938 41.077 -0.139 RESID 100 (D): H 8.288 8.288 8.350 -0.062 RESID 101 (F): N 118.668 118.668 118.702 -0.034 RESID 101 (F): HA 4.575 4.575 4.209 0.366 RESID 101 (F): C 175.279 175.279 177.015 -1.736 RESID 101 (F): CA 57.462 57.462 60.804 -3.342 RESID 101 (F): CB 39.557 39.557 39.736 -0.179 RESID 101 (F): H 7.923 7.923 8.185 -0.262 RESID 102 (E): N 122.081 122.081 117.887 4.194 RESID 102 (E): HA 4.180 4.180 4.235 -0.055 RESID 102 (E): C 175.388 175.388 176.451 -1.063 RESID 102 (E): CA 56.308 56.308 58.017 -1.709 RESID 102 (E): CB 30.585 30.585 29.962 0.623 RESID 102 (E): H 8.138 8.138 8.754 -0.616 RESID 103 (V): N 120.545 120.545 119.743 0.802 RESID 103 (V): HA 4.024 4.024 3.981 0.043 RESID 103 (V): C 175.359 175.359 175.639 -0.280 RESID 103 (V): CA 61.673 61.673 61.945 -0.272 RESID 103 (V): CB 33.098 33.098 31.999 1.099 RESID 103 (V): H 7.934 7.934 7.524 0.410 RESID 104 (F): N 124.359 124.359 124.316 0.043 RESID 104 (F): HA 4.695 4.695 4.534 0.161 RESID 104 (F): C 174.530 174.530 175.878 -1.348 RESID 104 (F): CA 57.140 57.140 58.373 -1.233 RESID 104 (F): CB 39.964 39.964 39.188 0.776 RESID 104 (F): H 8.340 8.340 8.406 -0.066 N HA C CA CB H RESID 3 (M): -1.950 0.101 -0.132 -0.304 -0.702 -0.204 RESID 4 (G): 1.290 ----- 0.572 0.829 ----- 0.381 RESID 5 (I): -2.814 -0.278 0.598 -0.403 0.164 -0.129 RESID 6 (R): -3.143 -0.215 -0.719 0.948 -0.368 0.118 RESID 7 (N): 9.599 0.017 0.741 0.913 3.425 -0.755 RESID 8 (S): 7.030 ----- -0.687 -1.606 0.251 -0.054 RESID 9 (D): 2.634 -0.017 0.837 0.469 -0.078 0.371 RESID 10 (S): -0.810 0.251 1.377 -0.240 0.867 -0.017 RESID 11 (V): 0.577 -0.085 0.296 0.126 0.078 -0.079 RESID 12 (K): 1.326 ----- ----- ----- ----- -0.238 RESID 13 (P): ----- 0.044 0.438 -0.718 0.299 ----- RESID 14 (T): 4.020 -0.239 0.529 1.231 -1.570 0.667 RESID 15 (Q): 1.829 -0.179 -0.144 0.213 -0.648 0.008 RESID 16 (Q): 0.938 -0.313 0.857 0.553 0.304 -0.144 RESID 17 (A): 0.199 -0.165 0.885 -0.397 -0.776 -0.043 RESID 18 (R): -0.073 -0.054 ----- -0.586 -0.424 -0.029 RESID 19 (P): ----- 0.136 -0.117 0.444 -0.206 ----- RESID 20 (T): 7.913 -0.048 -1.851 2.823 1.220 0.901 RESID 21 (V): 2.336 0.319 0.594 0.080 0.680 0.234 RESID 22 (I): 2.581 -0.235 -0.574 -1.205 -2.612 0.735 RESID 23 (R): 0.380 0.440 -0.371 -1.057 2.728 -0.084 RESID 24 (W): -4.463 -0.057 3.409 -0.232 0.575 0.245 RESID 25 (S): 1.209 0.245 ----- 1.120 -0.821 0.890 RESID 26 (E): ----- -0.243 -0.038 -1.262 -1.547 ----- RESID 27 (G): -0.342 ----- -0.485 -0.250 ----- 0.095 RESID 28 (G): 0.239 ----- -1.879 -0.756 ----- 0.060 RESID 29 (K): 3.076 0.139 1.503 0.882 -0.036 1.424 RESID 30 (E): 4.333 -0.251 -0.264 0.755 0.870 0.798 RESID 31 (V): 2.311 -0.038 -0.676 0.792 2.298 -0.534 RESID 32 (F): -0.555 0.193 0.481 -1.495 0.437 0.750 RESID 33 (I): -4.718 -0.072 -0.008 0.314 1.381 0.070 RESID 34 (S): -4.940 -0.284 -1.153 0.420 2.019 -0.087 RESID 35 (G): -2.090 ----- 0.137 1.809 ----- 0.003 RESID 36 (S): -0.604 -0.880 0.143 -0.012 -1.417 1.079 RESID 37 (F): 0.411 0.183 -0.216 -1.550 -0.275 -1.542 RESID 38 (N): 3.774 0.263 0.947 -0.463 -2.554 -0.335 RESID 39 (N): -1.125 -0.159 -1.670 0.269 -0.184 -0.077 RESID 40 (W): -0.521 -0.206 1.098 -0.192 -1.778 0.603 RESID 41 (S): -0.978 -0.403 0.680 1.612 0.482 -0.796 RESID 42 (T): -2.639 0.216 2.473 -1.653 1.398 -0.620 RESID 43 (K): -3.902 -0.006 -1.298 0.158 -0.018 0.171 RESID 44 (I): 1.963 0.082 ----- 0.280 1.468 0.447 RESID 45 (P): ----- -0.145 -1.771 0.150 -0.129 ----- RESID 46 (L): -3.445 0.024 ----- 1.388 -0.235 0.650 RESID 47 (I): ----- 0.430 -0.101 -2.377 1.182 ----- RESID 48 (K): -1.041 -0.177 0.433 -0.350 -0.094 0.339 RESID 49 (S): 3.470 -0.322 ----- 0.147 -2.820 0.611 RESID 50 (H): ----- -0.267 ----- -0.097 -1.897 ----- RESID 51 (N): ----- 0.372 -0.285 0.028 0.284 ----- RESID 52 (D): 4.559 0.588 -0.109 0.388 1.334 0.592 RESID 53 (F): 1.259 0.205 -0.279 -0.705 1.411 0.315 RESID 54 (V): -1.426 0.754 ----- -1.095 0.068 1.086 RESID 55 (A): ----- -0.022 -0.974 0.634 -0.380 ----- RESID 56 (I): 0.223 0.222 1.032 1.290 -0.013 -0.102 RESID 57 (L): 3.880 -0.182 -0.085 0.051 -0.874 0.920 RESID 58 (D): 3.462 -0.103 -0.569 -1.009 -0.807 0.207 RESID 59 (L): -1.029 -0.236 ----- -0.321 -0.223 -0.169 RESID 60 (P): ----- 0.113 -0.593 -0.618 0.150 ----- RESID 61 (E): -3.347 -0.041 0.460 -0.578 1.000 -0.090 RESID 62 (G): -3.191 ----- -0.447 -1.658 ----- 0.381 RESID 63 (E): -3.491 0.208 1.239 -0.050 -0.780 -0.088 RESID 64 (H): 0.773 -0.249 0.853 0.175 1.305 -0.002 RESID 65 (Q): 2.981 0.744 1.361 -1.159 0.238 0.094 RESID 66 (Y): -3.476 -0.209 -2.126 2.260 -0.980 1.214 RESID 67 (K): 0.273 -0.047 -1.640 1.925 0.297 0.412 RESID 68 (F): -3.753 0.304 -1.524 0.490 0.286 0.144 RESID 69 (F): 1.690 -0.290 1.198 -0.645 -0.353 0.307 RESID 70 (V): 1.489 -0.247 0.367 0.715 -1.508 0.566 RESID 71 (D): 4.277 0.098 -0.171 0.590 0.951 -0.322 RESID 72 (G): -2.560 ----- 0.018 0.154 ----- -0.923 RESID 73 (Q): 3.324 0.064 0.803 0.311 1.120 0.233 RESID 74 (W): 1.770 0.532 0.159 -0.484 0.006 0.091 RESID 75 (V): 1.065 0.202 -1.079 1.451 1.047 1.341 RESID 76 (H): 2.543 0.367 -0.536 0.195 0.188 -0.376 RESID 77 (D): 0.272 0.017 ----- -0.439 -0.027 1.744 RESID 78 (P): ----- -0.039 -0.056 -0.715 0.134 ----- RESID 79 (S): 3.229 -0.006 -1.082 -0.256 0.475 0.506 RESID 80 (E): 2.377 0.256 ----- -0.196 0.596 -0.584 RESID 81 (P): ----- 0.006 1.131 0.630 -2.289 ----- RESID 82 (V): -3.023 0.637 0.707 -1.798 2.978 0.534 RESID 83 (V): -4.580 -0.017 -0.891 -1.193 -1.330 0.101 RESID 84 (T): -3.117 0.388 0.967 -1.374 0.147 -0.060 RESID 85 (S): 3.153 0.205 ----- -1.578 0.959 0.733 RESID 86 (Q): ----- -0.005 0.797 -0.138 -0.052 ----- RESID 87 (L): -2.192 -0.158 0.032 0.304 1.558 0.250 RESID 88 (G): 0.109 ----- 0.091 -0.564 ----- 0.042 RESID 89 (T): 1.573 -0.264 -1.330 1.108 -0.723 -0.213 RESID 90 (I): -1.694 0.233 -0.484 -0.651 1.790 -0.284 RESID 91 (N): 2.353 0.372 2.412 -1.001 1.007 -0.211 RESID 92 (N): -1.555 0.999 0.078 1.037 2.656 0.223 RESID 93 (L): -0.100 0.436 0.479 -0.616 1.563 -0.171 RESID 94 (I): -1.256 0.028 -1.710 -0.542 -0.406 -0.120 RESID 95 (H): 0.300 0.013 0.497 -0.421 0.083 -0.035 RESID 96 (V): 4.223 -0.217 0.384 0.671 -0.992 0.483 RESID 97 (K): 3.942 -0.187 0.950 0.638 -0.248 0.448 RESID 98 (K): 1.427 -0.233 0.599 0.693 -0.294 0.396 RESID 99 (S): 1.535 -0.373 0.213 0.431 0.269 -0.297 RESID 100 (D): 2.523 -0.174 -0.184 -0.598 -0.139 -0.062 RESID 101 (F): -0.034 0.366 -1.736 -3.342 -0.179 -0.262 RESID 102 (E): 4.194 -0.055 -1.063 -1.709 0.623 -0.616 RESID 103 (V): 0.802 0.043 -0.280 -0.272 1.099 0.410 RESID 104 (F): 0.043 0.161 -1.348 -1.233 0.776 -0.066 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 91 Average Difference: -0.603 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 107 Average Difference: -0.010 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 91 Average Difference: -0.007 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 102 Average Difference: 0.082 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 95 Average Difference: -0.155 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 91 Average Difference: -0.161 +/- 0.527 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 129.609 129.609 123.624 5.985 RESID 2 (A): HA 4.336 4.336 3.970 0.366 RESID 2 (A): C 177.730 177.730 177.609 0.121 RESID 2 (A): CA 52.590 52.590 52.331 0.259 RESID 2 (A): CB 19.509 19.509 18.090 1.419 RESID 2 (A): H 8.252 8.252 8.192 0.060 RESID 3 (M): N 119.597 119.597 118.215 1.382 RESID 3 (M): HA 4.457 4.457 4.305 0.152 RESID 3 (M): C 176.640 176.640 177.527 -0.887 RESID 3 (M): CA 55.433 55.433 55.737 -0.304 RESID 3 (M): CB 32.141 32.141 32.387 -0.246 RESID 3 (M): H 8.526 8.526 8.286 0.240 RESID 4 (G): N 110.104 110.104 107.540 2.564 RESID 4 (G): C 173.846 173.846 173.770 0.076 RESID 4 (G): CA 45.289 45.289 44.005 1.284 RESID 4 (G): H 8.388 8.388 7.630 0.758 RESID 5 (I): N 120.177 120.177 119.682 0.495 RESID 5 (I): HA 4.142 4.142 4.058 0.084 RESID 5 (I): C 176.245 176.245 175.880 0.365 RESID 5 (I): CA 60.706 60.706 61.440 -0.734 RESID 5 (I): CB 38.686 38.686 38.511 0.175 RESID 5 (I): H 7.995 7.995 8.288 -0.293 RESID 6 (R): N 125.295 125.295 128.362 -3.067 RESID 6 (R): HA 4.347 4.347 4.661 -0.314 RESID 6 (R): C 174.908 174.908 175.027 -0.119 RESID 6 (R): CA 55.812 55.812 54.621 1.190 RESID 6 (R): CB 30.829 30.829 32.398 -1.569 RESID 6 (R): H 8.451 8.451 8.394 0.057 RESID 7 (N): N 125.979 125.979 119.039 6.940 RESID 7 (N): HA 4.483 4.483 4.578 -0.095 RESID 7 (N): C 175.993 175.993 176.031 -0.038 RESID 7 (N): CA 54.699 54.699 53.798 0.901 RESID 7 (N): CB 40.744 40.744 39.035 1.709 RESID 7 (N): H 8.072 8.072 8.556 -0.484 RESID 8 (S): N 120.939 120.939 112.902 8.037 RESID 8 (S): C 174.402 174.402 174.123 0.279 RESID 8 (S): CA 58.678 58.678 59.329 -0.651 RESID 8 (S): CB 63.735 63.735 62.380 1.355 RESID 8 (S): H 8.363 8.363 8.566 -0.203 RESID 9 (D): N 122.169 122.169 121.336 0.833 RESID 9 (D): HA 4.612 4.612 4.517 0.095 RESID 9 (D): C 176.302 176.302 176.188 0.114 RESID 9 (D): CA 54.667 54.667 55.404 -0.737 RESID 9 (D): CB 41.092 41.092 41.170 -0.078 RESID 9 (D): H 8.334 8.334 8.510 -0.176 RESID 10 (S): N 115.330 115.330 113.951 1.379 RESID 10 (S): HA 4.408 4.408 4.285 0.123 RESID 10 (S): C 174.338 174.338 173.387 0.951 RESID 10 (S): CA 58.421 58.421 58.444 -0.023 RESID 10 (S): CB 63.749 63.749 63.534 0.215 RESID 10 (S): H 8.130 8.130 7.916 0.214 RESID 11 (V): N 121.719 121.719 124.012 -2.293 RESID 11 (V): HA 4.088 4.088 4.261 -0.173 RESID 11 (V): C 175.837 175.837 174.829 1.008 RESID 11 (V): CA 61.972 61.972 62.364 -0.392 RESID 11 (V): CB 32.508 32.508 32.000 0.508 RESID 11 (V): H 8.040 8.040 8.419 -0.379 RESID 12 (K): N 126.544 126.544 127.765 -1.221 RESID 12 (K): H 8.349 8.349 8.535 -0.186 RESID 13 (P): HA 4.459 4.459 4.368 0.091 RESID 13 (P): C 177.038 177.038 176.738 0.300 RESID 13 (P): CA 62.868 62.868 63.420 -0.552 RESID 13 (P): CB 32.182 32.182 31.717 0.465 RESID 14 (T): N 114.515 114.515 114.711 -0.196 RESID 14 (T): HA 4.255 4.255 4.364 -0.109 RESID 14 (T): C 174.477 174.477 174.245 0.232 RESID 14 (T): CA 61.813 61.813 61.667 0.146 RESID 14 (T): CB 69.675 69.675 68.332 1.343 RESID 14 (T): H 8.234 8.234 7.699 0.535 RESID 15 (Q): N 122.586 122.586 121.744 0.842 RESID 15 (Q): HA 4.346 4.346 4.379 -0.033 RESID 15 (Q): C 175.452 175.452 175.064 0.388 RESID 15 (Q): CA 55.562 55.562 55.682 -0.120 RESID 15 (Q): CB 29.535 29.535 29.601 -0.066 RESID 15 (Q): H 8.380 8.380 8.000 0.380 RESID 16 (Q): N 122.137 122.137 125.109 -2.972 RESID 16 (Q): HA 4.260 4.260 4.438 -0.178 RESID 16 (Q): C 175.050 175.050 174.135 0.915 RESID 16 (Q): CA 55.542 55.542 55.486 0.056 RESID 16 (Q): CB 29.726 29.726 29.630 0.096 RESID 16 (Q): H 8.457 8.457 8.623 -0.166 RESID 17 (A): N 125.292 125.292 125.077 0.215 RESID 17 (A): HA 4.311 4.311 4.486 -0.175 RESID 17 (A): C 176.628 176.628 175.946 0.682 RESID 17 (A): CA 51.712 51.712 52.151 -0.439 RESID 17 (A): CB 19.967 19.967 20.819 -0.852 RESID 17 (A): H 8.323 8.323 8.432 -0.109 RESID 18 (R): N 122.106 122.106 121.322 0.784 RESID 18 (R): HA 4.621 4.621 4.700 -0.079 RESID 18 (R): CA 53.226 53.226 53.549 -0.323 RESID 18 (R): CB 30.775 30.775 30.589 0.186 RESID 18 (R): H 8.591 8.591 8.635 -0.044 RESID 19 (P): HA 4.584 4.584 4.479 0.105 RESID 19 (P): C 176.098 176.098 176.312 -0.214 RESID 19 (P): CA 62.961 62.961 62.457 0.504 RESID 19 (P): CB 32.145 32.145 32.274 -0.129 RESID 20 (T): N 121.694 121.694 113.575 8.119 RESID 20 (T): HA 4.228 4.228 4.362 -0.134 RESID 20 (T): C 172.413 172.413 174.111 -1.698 RESID 20 (T): CA 62.891 62.891 60.133 2.759 RESID 20 (T): CB 71.036 71.036 70.270 0.766 RESID 20 (T): H 9.046 9.046 8.182 0.864 RESID 21 (V): N 127.141 127.141 126.453 0.688 RESID 21 (V): HA 4.547 4.547 4.192 0.355 RESID 21 (V): C 175.345 175.345 174.571 0.774 RESID 21 (V): CA 61.780 61.780 62.131 -0.351 RESID 21 (V): CB 32.259 32.259 31.043 1.216 RESID 21 (V): H 8.572 8.572 8.352 0.220 RESID 22 (I): N 130.341 130.341 127.632 2.709 RESID 22 (I): HA 4.293 4.293 4.497 -0.204 RESID 22 (I): C 173.794 173.794 174.268 -0.474 RESID 22 (I): CA 59.451 59.451 60.596 -1.145 RESID 22 (I): CB 39.664 39.664 42.661 -2.997 RESID 22 (I): H 8.913 8.913 8.139 0.774 RESID 23 (R): N 125.596 125.596 125.282 0.314 RESID 23 (R): HA 5.509 5.509 5.107 0.402 RESID 23 (R): C 174.125 174.125 174.573 -0.448 RESID 23 (R): CA 54.005 54.005 55.334 -1.329 RESID 23 (R): CB 34.584 34.584 31.965 2.619 RESID 23 (R): H 8.595 8.595 8.614 -0.019 RESID 24 (W): N 123.124 123.124 127.500 -4.376 RESID 24 (W): HA 4.787 4.787 4.803 -0.016 RESID 24 (W): C 177.208 177.208 173.768 3.440 RESID 24 (W): CA 55.974 55.974 56.050 -0.076 RESID 24 (W): CB 32.407 32.407 31.736 0.671 RESID 24 (W): H 9.098 9.098 8.622 0.476 RESID 25 (S): N 123.623 123.623 121.378 2.245 RESID 25 (S): HA 4.827 4.827 4.502 0.325 RESID 25 (S): CA 58.442 58.442 57.030 1.412 RESID 25 (S): CB 63.993 63.993 63.835 0.158 RESID 25 (S): H 8.837 8.837 7.966 0.871 RESID 26 (E): HA 4.141 4.141 4.458 -0.317 RESID 26 (E): C 175.915 175.915 176.028 -0.113 RESID 26 (E): CA 55.264 55.264 56.533 -1.269 RESID 26 (E): CB 29.284 29.284 30.506 -1.222 RESID 27 (G): N 109.186 109.186 107.775 1.411 RESID 27 (G): C 173.380 173.380 174.736 -1.356 RESID 27 (G): CA 44.632 44.632 45.227 -0.595 RESID 27 (G): H 8.434 8.434 8.768 -0.334 RESID 28 (G): N 106.478 106.478 108.591 -2.113 RESID 28 (G): C 172.572 172.572 174.976 -2.404 RESID 28 (G): CA 43.697 43.697 44.343 -0.646 RESID 28 (G): H 7.948 7.948 7.893 0.055 RESID 29 (K): N 120.742 120.742 118.254 2.488 RESID 29 (K): HA 4.615 4.615 4.482 0.133 RESID 29 (K): C 177.173 177.173 176.243 0.930 RESID 29 (K): CA 57.951 57.951 57.084 0.867 RESID 29 (K): CB 33.835 33.835 33.527 0.308 RESID 29 (K): H 10.077 10.077 8.279 1.798 RESID 30 (E): N 121.578 121.578 118.060 3.518 RESID 30 (E): HA 4.197 4.197 4.430 -0.233 RESID 30 (E): C 173.541 173.541 173.638 -0.097 RESID 30 (E): CA 55.980 55.980 55.338 0.642 RESID 30 (E): CB 32.473 32.473 31.928 0.545 RESID 30 (E): H 8.810 8.810 7.677 1.133 RESID 31 (V): N 124.182 124.182 121.938 2.244 RESID 31 (V): HA 4.540 4.540 4.566 -0.026 RESID 31 (V): C 173.552 173.552 174.216 -0.664 RESID 31 (V): CA 61.235 61.235 60.933 0.302 RESID 31 (V): CB 35.261 35.261 33.416 1.845 RESID 31 (V): H 7.704 7.704 8.248 -0.544 RESID 32 (F): N 123.930 123.930 124.792 -0.862 RESID 32 (F): HA 5.567 5.567 5.385 0.182 RESID 32 (F): C 174.872 174.872 174.370 0.502 RESID 32 (F): CA 54.985 54.985 56.445 -1.460 RESID 32 (F): CB 44.349 44.349 44.053 0.296 RESID 32 (F): H 8.856 8.856 8.124 0.732 RESID 33 (I): N 116.493 116.493 121.329 -4.836 RESID 33 (I): HA 5.480 5.480 5.495 -0.015 RESID 33 (I): C 174.067 174.067 174.144 -0.077 RESID 33 (I): CA 59.509 59.509 59.172 0.336 RESID 33 (I): CB 43.294 43.294 41.803 1.491 RESID 33 (I): H 9.316 9.316 9.205 0.111 RESID 34 (S): N 116.962 116.962 121.468 -4.506 RESID 34 (S): HA 4.496 4.496 4.797 -0.301 RESID 34 (S): C 170.691 170.691 172.010 -1.319 RESID 34 (S): CA 57.343 57.343 57.208 0.135 RESID 34 (S): CB 67.249 67.249 65.293 1.956 RESID 34 (S): H 8.518 8.518 8.568 -0.050 RESID 35 (G): N 106.806 106.806 109.226 -2.420 RESID 35 (G): C 172.451 172.451 172.272 0.179 RESID 35 (G): CA 45.061 45.061 43.447 1.614 RESID 35 (G): H 7.200 7.200 7.115 0.084 RESID 36 (S): N 115.550 115.550 116.029 -0.479 RESID 36 (S): HA 3.388 3.388 4.286 -0.898 RESID 36 (S): C 177.094 177.094 176.968 0.126 RESID 36 (S): CA 60.882 60.882 60.901 -0.019 RESID 36 (S): CB 61.978 61.978 63.478 -1.500 RESID 36 (S): H 8.952 8.952 7.866 1.086 RESID 37 (F): N 118.633 118.633 117.815 0.818 RESID 37 (F): HA 4.461 4.461 4.289 0.172 RESID 37 (F): C 175.254 175.254 175.497 -0.243 RESID 37 (F): CA 56.756 56.756 58.237 -1.481 RESID 37 (F): CB 37.763 37.763 38.056 -0.293 RESID 37 (F): H 6.475 6.475 8.003 -1.528 RESID 38 (N): N 119.885 119.885 116.142 3.743 RESID 38 (N): HA 4.940 4.940 4.676 0.264 RESID 38 (N): C 175.954 175.954 174.974 0.980 RESID 38 (N): CA 51.281 51.281 51.773 -0.492 RESID 38 (N): CB 37.201 37.201 39.756 -2.555 RESID 38 (N): H 6.610 6.610 6.972 -0.362 RESID 39 (N): N 117.264 117.264 118.450 -1.186 RESID 39 (N): HA 4.310 4.310 4.474 -0.164 RESID 39 (N): C 173.171 173.171 174.875 -1.704 RESID 39 (N): CA 54.788 54.788 54.461 0.327 RESID 39 (N): CB 36.994 36.994 37.159 -0.165 RESID 39 (N): H 7.822 7.822 7.843 -0.021 RESID 40 (W): N 113.463 113.463 113.309 0.154 RESID 40 (W): HA 4.001 4.001 4.155 -0.154 RESID 40 (W): C 177.457 177.457 176.867 0.590 RESID 40 (W): CA 57.585 57.585 57.946 -0.361 RESID 40 (W): CB 24.787 24.787 26.422 -1.635 RESID 40 (W): H 8.300 8.300 7.713 0.587 RESID 41 (S): N 113.321 113.321 114.254 -0.933 RESID 41 (S): HA 4.216 4.216 4.573 -0.357 RESID 41 (S): C 174.913 174.913 173.547 1.366 RESID 41 (S): CA 60.460 60.460 58.573 1.887 RESID 41 (S): CB 64.591 64.591 64.022 0.569 RESID 41 (S): H 7.549 7.549 8.308 -0.759 RESID 42 (T): N 112.097 112.097 114.125 -2.028 RESID 42 (T): HA 4.576 4.576 4.440 0.136 RESID 42 (T): C 174.798 174.798 172.341 2.457 RESID 42 (T): CA 59.920 59.920 61.332 -1.412 RESID 42 (T): CB 71.457 71.457 70.063 1.394 RESID 42 (T): H 7.088 7.088 7.732 -0.644 RESID 43 (K): N 122.104 122.104 126.920 -4.816 RESID 43 (K): HA 4.672 4.672 4.693 -0.021 RESID 43 (K): C 174.839 174.839 176.102 -1.263 RESID 43 (K): CA 55.293 55.293 55.304 -0.011 RESID 43 (K): CB 33.338 33.338 33.353 -0.015 RESID 43 (K): H 8.466 8.466 8.352 0.114 RESID 44 (I): N 128.655 128.655 126.716 1.939 RESID 44 (I): HA 4.628 4.628 4.529 0.099 RESID 44 (I): CA 58.572 58.572 58.263 0.309 RESID 44 (I): CB 40.104 40.104 38.602 1.502 RESID 44 (I): H 9.596 9.596 9.146 0.450 RESID 45 (P): HA 4.305 4.305 4.405 -0.100 RESID 45 (P): C 174.315 174.315 176.111 -1.796 RESID 45 (P): CA 62.731 62.731 62.551 0.180 RESID 45 (P): CB 32.246 32.246 32.276 -0.030 RESID 46 (L): N 122.198 122.198 126.203 -4.005 RESID 46 (L): HA 4.513 4.513 4.490 0.023 RESID 46 (L): CA 55.553 55.553 54.209 1.344 RESID 46 (L): CB 42.810 42.810 42.524 0.286 RESID 46 (L): H 8.157 8.157 7.502 0.655 RESID 47 (I): HA 4.350 4.350 3.837 0.513 RESID 47 (I): C 175.903 175.903 175.877 0.026 RESID 47 (I): CA 59.414 59.414 61.536 -2.122 RESID 47 (I): CB 39.396 39.396 37.847 1.549 RESID 48 (K): N 128.033 128.033 128.982 -0.949 RESID 48 (K): HA 3.906 3.906 4.071 -0.165 RESID 48 (K): C 176.252 176.252 175.910 0.342 RESID 48 (K): CA 56.702 56.702 57.293 -0.591 RESID 48 (K): CB 32.596 32.596 33.026 -0.430 RESID 48 (K): H 8.661 8.661 8.445 0.216 RESID 49 (S): N 122.194 122.194 118.598 3.596 RESID 49 (S): HA 4.367 4.367 4.634 -0.267 RESID 49 (S): CA 56.282 56.282 56.784 -0.502 RESID 49 (S): CB 62.849 62.849 64.589 -1.740 RESID 49 (S): H 8.638 8.638 8.211 0.427 RESID 50 (H): HA 4.042 4.042 4.430 -0.388 RESID 50 (H): CA 57.984 57.984 57.057 0.927 RESID 50 (H): CB 27.897 27.897 30.258 -2.361 RESID 51 (N): HA 4.715 4.715 4.690 0.025 RESID 51 (N): C 174.091 174.091 175.178 -1.087 RESID 51 (N): CA 53.776 53.776 54.009 -0.233 RESID 51 (N): CB 39.134 39.134 39.787 -0.653 RESID 52 (D): N 119.149 119.149 114.750 4.399 RESID 52 (D): HA 4.962 4.962 4.454 0.508 RESID 52 (D): C 174.069 174.069 174.760 -0.691 RESID 52 (D): CA 53.544 53.544 53.029 0.515 RESID 52 (D): CB 43.556 43.556 42.145 1.411 RESID 52 (D): H 8.031 8.031 7.578 0.453 RESID 53 (F): N 118.169 118.169 116.562 1.607 RESID 53 (F): HA 5.150 5.150 4.665 0.485 RESID 53 (F): C 175.583 175.583 175.634 -0.051 RESID 53 (F): CA 57.372 57.372 58.248 -0.876 RESID 53 (F): CB 41.891 41.891 40.339 1.552 RESID 53 (F): H 8.534 8.534 8.115 0.419 RESID 54 (V): N 118.983 118.983 119.797 -0.814 RESID 54 (V): HA 5.325 5.325 4.507 0.818 RESID 54 (V): CA 60.134 60.134 61.206 -1.072 RESID 54 (V): CB 36.749 36.749 36.721 0.028 RESID 54 (V): H 9.324 9.324 8.084 1.240 RESID 55 (A): HA 4.707 4.707 4.718 -0.011 RESID 55 (A): C 174.786 174.786 175.593 -0.807 RESID 55 (A): CA 50.887 50.887 50.229 0.658 RESID 55 (A): CB 21.688 21.688 22.103 -0.415 RESID 56 (I): N 120.457 120.457 120.251 0.206 RESID 56 (I): HA 4.552 4.552 4.331 0.221 RESID 56 (I): C 175.419 175.419 174.377 1.042 RESID 56 (I): CA 60.922 60.922 59.596 1.327 RESID 56 (I): CB 38.491 38.491 38.716 -0.225 RESID 56 (I): H 8.239 8.239 8.332 -0.093 RESID 57 (L): N 127.392 127.392 123.304 4.088 RESID 57 (L): HA 4.506 4.506 4.692 -0.186 RESID 57 (L): C 175.108 175.108 175.214 -0.106 RESID 57 (L): CA 52.742 52.742 52.624 0.118 RESID 57 (L): CB 45.170 45.170 46.069 -0.899 RESID 57 (L): H 8.828 8.828 7.914 0.914 RESID 58 (D): N 124.255 124.255 120.598 3.657 RESID 58 (D): HA 4.628 4.628 4.688 -0.060 RESID 58 (D): C 175.066 175.066 175.669 -0.603 RESID 58 (D): CA 52.941 52.941 53.984 -1.043 RESID 58 (D): CB 39.707 39.707 40.291 -0.584 RESID 58 (D): H 8.571 8.571 8.379 0.192 RESID 59 (L): N 124.092 124.092 125.028 -0.936 RESID 59 (L): HA 4.535 4.535 4.769 -0.234 RESID 59 (L): CA 50.873 50.873 51.276 -0.403 RESID 59 (L): CB 43.034 43.034 43.032 0.002 RESID 59 (L): H 7.681 7.681 8.200 -0.519 RESID 60 (P): HA 4.601 4.601 4.484 0.117 RESID 60 (P): C 175.599 175.599 176.112 -0.513 RESID 60 (P): CA 61.482 61.482 62.069 -0.587 RESID 60 (P): CB 32.668 32.668 32.613 0.055 RESID 61 (E): N 119.164 119.164 121.821 -2.657 RESID 61 (E): HA 3.859 3.859 3.914 -0.055 RESID 61 (E): C 176.121 176.121 175.864 0.257 RESID 61 (E): CA 57.458 57.458 57.714 -0.256 RESID 61 (E): CB 30.249 30.249 29.249 1.000 RESID 61 (E): H 8.500 8.500 8.575 -0.075 RESID 62 (G): N 111.529 111.529 114.914 -3.385 RESID 62 (G): C 171.313 171.313 171.633 -0.320 RESID 62 (G): CA 43.469 43.469 45.104 -1.635 RESID 62 (G): H 8.845 8.845 8.238 0.607 RESID 63 (E): N 119.100 119.100 122.511 -3.411 RESID 63 (E): HA 4.782 4.782 4.748 0.034 RESID 63 (E): C 175.530 175.530 174.474 1.056 RESID 63 (E): CA 54.978 54.978 54.980 -0.002 RESID 63 (E): CB 31.383 31.383 32.582 -1.199 RESID 63 (E): H 8.015 8.015 8.220 -0.205 RESID 64 (H): N 121.786 121.786 121.500 0.286 RESID 64 (H): HA 4.817 4.817 5.098 -0.281 RESID 64 (H): C 174.358 174.358 173.554 0.804 RESID 64 (H): CA 54.970 54.970 54.711 0.259 RESID 64 (H): CB 34.109 34.109 32.962 1.147 RESID 64 (H): H 8.830 8.830 8.922 -0.092 RESID 65 (Q): N 121.667 121.667 119.080 2.587 RESID 65 (Q): HA 5.761 5.761 5.015 0.746 RESID 65 (Q): C 175.833 175.833 174.590 1.243 RESID 65 (Q): CA 53.833 53.833 55.049 -1.216 RESID 65 (Q): CB 32.265 32.265 31.719 0.546 RESID 65 (Q): H 8.637 8.637 8.711 -0.074 RESID 66 (Y): N 116.908 116.908 120.678 -3.770 RESID 66 (Y): HA 5.175 5.175 5.295 -0.120 RESID 66 (Y): C 171.751 171.751 173.735 -1.984 RESID 66 (Y): CA 56.983 56.983 54.767 2.216 RESID 66 (Y): CB 40.730 40.730 41.689 -0.959 RESID 66 (Y): H 8.894 8.894 7.763 1.131 RESID 67 (K): N 118.307 118.307 118.159 0.148 RESID 67 (K): HA 4.633 4.633 4.747 -0.114 RESID 67 (K): C 173.317 173.317 175.022 -1.705 RESID 67 (K): CA 56.876 56.876 54.739 2.137 RESID 67 (K): CB 37.200 37.200 36.988 0.212 RESID 67 (K): H 8.927 8.927 8.654 0.273 RESID 68 (F): N 118.691 118.691 122.256 -3.565 RESID 68 (F): HA 5.531 5.531 5.201 0.330 RESID 68 (F): C 173.861 173.861 175.475 -1.614 RESID 68 (F): CA 56.948 56.948 56.519 0.429 RESID 68 (F): CB 41.272 41.272 41.023 0.249 RESID 68 (F): H 8.436 8.436 8.289 0.147 RESID 69 (F): N 125.718 125.718 123.671 2.047 RESID 69 (F): HA 4.723 4.723 4.996 -0.273 RESID 69 (F): C 174.574 174.574 173.250 1.324 RESID 69 (F): CA 55.836 55.836 56.603 -0.767 RESID 69 (F): CB 40.156 40.156 40.792 -0.636 RESID 69 (F): H 9.000 9.000 8.532 0.468 RESID 70 (V): N 126.808 126.808 125.179 1.629 RESID 70 (V): HA 4.323 4.323 4.612 -0.289 RESID 70 (V): C 175.641 175.641 175.586 0.055 RESID 70 (V): CA 60.508 60.508 59.762 0.746 RESID 70 (V): CB 33.470 33.470 34.647 -1.177 RESID 70 (V): H 8.688 8.688 8.063 0.625 RESID 71 (D): N 128.747 128.747 125.457 3.290 RESID 71 (D): HA 4.235 4.235 4.198 0.037 RESID 71 (D): C 176.119 176.119 176.287 -0.168 RESID 71 (D): CA 55.649 55.649 54.849 0.800 RESID 71 (D): CB 39.629 39.629 40.033 -0.404 RESID 71 (D): H 8.890 8.890 9.101 -0.211 RESID 72 (G): N 100.856 100.856 104.091 -3.235 RESID 72 (G): C 173.149 173.149 173.107 0.042 RESID 72 (G): CA 45.255 45.255 45.177 0.078 RESID 72 (G): H 7.437 7.437 8.384 -0.947 RESID 73 (Q): N 117.716 117.716 113.956 3.760 RESID 73 (Q): HA 4.480 4.480 4.338 0.142 RESID 73 (Q): C 173.981 173.981 173.045 0.936 RESID 73 (Q): CA 53.285 53.285 53.034 0.251 RESID 73 (Q): CB 31.910 31.910 30.640 1.270 RESID 73 (Q): H 6.923 6.923 6.510 0.413 RESID 74 (W): N 123.738 123.738 121.886 1.852 RESID 74 (W): HA 5.813 5.813 5.211 0.602 RESID 74 (W): C 177.239 177.239 177.127 0.112 RESID 74 (W): CA 56.788 56.788 57.358 -0.570 RESID 74 (W): CB 29.918 29.918 29.852 0.066 RESID 74 (W): H 8.836 8.836 8.729 0.107 RESID 75 (V): N 121.900 121.900 119.030 2.870 RESID 75 (V): HA 4.986 4.986 4.573 0.413 RESID 75 (V): C 172.903 172.903 173.946 -1.043 RESID 75 (V): CA 60.625 60.625 59.853 0.772 RESID 75 (V): CB 36.654 36.654 35.651 1.003 RESID 75 (V): H 10.049 10.049 8.676 1.373 RESID 76 (H): N 119.400 119.400 115.055 4.345 RESID 76 (H): HA 5.578 5.578 5.230 0.348 RESID 76 (H): C 173.084 173.084 173.697 -0.613 RESID 76 (H): CA 54.260 54.260 54.352 -0.092 RESID 76 (H): CB 32.807 32.807 32.841 -0.034 RESID 76 (H): H 7.758 7.758 8.051 -0.293 RESID 77 (D): N 121.057 121.057 121.891 -0.834 RESID 77 (D): HA 5.104 5.104 5.272 -0.168 RESID 77 (D): CA 50.464 50.464 50.484 -0.020 RESID 77 (D): CB 42.269 42.269 42.971 -0.702 RESID 77 (D): H 10.717 10.717 8.985 1.732 RESID 78 (P): HA 4.535 4.535 4.593 -0.058 RESID 78 (P): C 177.387 177.387 177.388 -0.001 RESID 78 (P): CA 63.597 63.597 64.557 -0.960 RESID 78 (P): CB 32.326 32.326 32.581 -0.256 RESID 79 (S): N 116.058 116.058 113.486 2.572 RESID 79 (S): HA 4.477 4.477 4.444 0.033 RESID 79 (S): C 173.819 173.819 174.757 -0.938 RESID 79 (S): CA 59.369 59.369 59.287 0.082 RESID 79 (S): CB 63.875 63.875 63.489 0.386 RESID 79 (S): H 8.853 8.853 8.323 0.530 RESID 80 (E): N 122.620 122.620 120.597 2.023 RESID 80 (E): HA 4.959 4.959 4.682 0.277 RESID 80 (E): CA 53.401 53.401 54.182 -0.781 RESID 80 (E): CB 30.620 30.620 30.271 0.349 RESID 80 (E): H 7.332 7.332 7.493 -0.161 RESID 81 (P): HA 4.439 4.439 4.485 -0.046 RESID 81 (P): C 177.020 177.020 175.529 1.491 RESID 81 (P): CA 63.696 63.696 63.143 0.553 RESID 81 (P): CB 28.219 28.219 29.857 -1.637 RESID 82 (V): N 114.720 114.720 116.729 -2.009 RESID 82 (V): HA 5.467 5.467 5.008 0.459 RESID 82 (V): C 175.787 175.787 175.086 0.701 RESID 82 (V): CA 58.599 58.599 59.615 -1.016 RESID 82 (V): CB 36.758 36.758 33.941 2.817 RESID 82 (V): H 8.221 8.221 7.948 0.273 RESID 83 (V): N 117.999 117.999 121.706 -3.707 RESID 83 (V): HA 4.410 4.410 4.469 -0.059 RESID 83 (V): C 173.384 173.384 174.233 -0.849 RESID 83 (V): CA 59.533 59.533 60.339 -0.806 RESID 83 (V): CB 35.305 35.305 35.704 -0.399 RESID 83 (V): H 8.898 8.898 8.880 0.018 RESID 84 (T): N 120.469 120.469 123.037 -2.568 RESID 84 (T): HA 4.751 4.751 4.398 0.353 RESID 84 (T): C 174.975 174.975 174.323 0.652 RESID 84 (T): CA 61.446 61.446 62.747 -1.301 RESID 84 (T): CB 68.959 68.959 68.759 0.200 RESID 84 (T): H 8.309 8.309 8.393 -0.084 RESID 85 (S): N 123.544 123.544 122.360 1.184 RESID 85 (S): HA 4.533 4.533 4.311 0.222 RESID 85 (S): CA 57.027 57.027 58.018 -0.991 RESID 85 (S): CB 65.264 65.264 64.745 0.519 RESID 85 (S): H 9.137 9.137 8.549 0.588 RESID 86 (Q): HA 4.092 4.092 4.225 -0.133 RESID 86 (Q): C 176.451 176.451 175.726 0.725 RESID 86 (Q): CA 58.070 58.070 57.747 0.323 RESID 86 (Q): CB 28.135 28.135 28.308 -0.173 RESID 87 (L): N 117.032 117.032 118.890 -1.858 RESID 87 (L): HA 4.259 4.259 4.527 -0.268 RESID 87 (L): C 177.470 177.470 177.408 0.062 RESID 87 (L): CA 54.650 54.650 54.170 0.480 RESID 87 (L): CB 41.676 41.676 41.135 0.541 RESID 87 (L): H 7.692 7.692 8.058 -0.366 RESID 88 (G): N 107.770 107.770 108.354 -0.584 RESID 88 (G): C 174.029 174.029 174.384 -0.355 RESID 88 (G): CA 45.262 45.262 45.536 -0.274 RESID 88 (G): H 7.932 7.932 7.703 0.229 RESID 89 (T): N 112.596 112.596 114.062 -1.466 RESID 89 (T): HA 4.259 4.259 4.626 -0.367 RESID 89 (T): C 172.837 172.837 174.232 -1.395 RESID 89 (T): CA 60.743 60.743 60.126 0.617 RESID 89 (T): CB 69.845 69.845 70.109 -0.264 RESID 89 (T): H 7.148 7.148 7.314 -0.166 RESID 90 (I): N 123.927 123.927 126.552 -2.625 RESID 90 (I): HA 4.410 4.410 4.287 0.123 RESID 90 (I): C 175.007 175.007 175.160 -0.153 RESID 90 (I): CA 60.551 60.551 60.545 0.006 RESID 90 (I): CB 38.935 38.935 37.380 1.554 RESID 90 (I): H 8.514 8.514 8.802 -0.288 RESID 91 (N): N 123.450 123.450 121.365 2.085 RESID 91 (N): HA 5.287 5.287 4.909 0.378 RESID 91 (N): C 175.916 175.916 173.429 2.487 RESID 91 (N): CA 50.976 50.976 51.946 -0.970 RESID 91 (N): CB 42.176 42.176 41.220 0.956 RESID 91 (N): H 8.497 8.497 8.594 -0.097 RESID 92 (N): N 115.675 115.675 118.154 -2.479 RESID 92 (N): HA 5.611 5.611 4.778 0.833 RESID 92 (N): C 173.765 173.765 174.421 -0.656 RESID 92 (N): CA 54.812 54.812 53.566 1.246 RESID 92 (N): CB 41.743 41.743 39.008 2.735 RESID 92 (N): H 8.721 8.721 8.342 0.379 RESID 93 (L): N 120.001 120.001 120.974 -0.973 RESID 93 (L): HA 5.337 5.337 4.631 0.706 RESID 93 (L): C 175.864 175.864 174.962 0.902 RESID 93 (L): CA 53.522 53.522 53.858 -0.336 RESID 93 (L): CB 47.123 47.123 45.310 1.813 RESID 93 (L): H 7.661 7.661 8.075 -0.414 RESID 94 (I): N 124.682 124.682 124.863 -0.181 RESID 94 (I): HA 4.847 4.847 4.634 0.213 RESID 94 (I): C 172.078 172.078 173.228 -1.150 RESID 94 (I): CA 59.351 59.351 59.696 -0.345 RESID 94 (I): CB 42.091 42.091 42.333 -0.242 RESID 94 (I): H 9.282 9.282 9.161 0.121 RESID 95 (H): N 126.782 126.782 126.284 0.498 RESID 95 (H): HA 5.110 5.110 5.149 -0.039 RESID 95 (H): C 174.655 174.655 174.352 0.303 RESID 95 (H): CA 54.334 54.334 54.545 -0.211 RESID 95 (H): CB 31.399 31.399 30.515 0.884 RESID 95 (H): H 8.690 8.690 8.731 -0.041 RESID 96 (V): N 128.616 128.616 124.675 3.941 RESID 96 (V): HA 4.115 4.115 4.262 -0.147 RESID 96 (V): C 175.515 175.515 175.776 -0.261 RESID 96 (V): CA 62.502 62.502 61.521 0.981 RESID 96 (V): CB 32.332 32.332 32.805 -0.473 RESID 96 (V): H 9.082 9.082 8.487 0.595 RESID 97 (K): N 128.692 128.692 125.666 3.026 RESID 97 (K): HA 4.550 4.550 4.593 -0.043 RESID 97 (K): C 176.019 176.019 175.850 0.169 RESID 97 (K): CA 55.091 55.091 54.644 0.447 RESID 97 (K): CB 34.588 34.588 34.798 -0.210 RESID 97 (K): H 8.708 8.708 8.380 0.328 RESID 98 (K): N 122.635 122.635 118.902 3.733 RESID 98 (K): HA 4.122 4.122 4.469 -0.347 RESID 98 (K): C 176.947 176.947 175.527 1.420 RESID 98 (K): CA 57.232 57.232 55.972 1.260 RESID 98 (K): CB 32.849 32.849 33.395 -0.546 RESID 98 (K): H 8.717 8.717 8.264 0.453 RESID 99 (S): N 116.737 116.737 113.995 2.742 RESID 99 (S): HA 4.357 4.357 4.683 -0.326 RESID 99 (S): C 174.335 174.335 173.678 0.657 RESID 99 (S): CA 58.240 58.240 58.122 0.118 RESID 99 (S): CB 63.664 63.664 63.672 -0.007 RESID 99 (S): H 8.393 8.393 8.591 -0.198 RESID 100 (D): N 122.287 122.287 119.211 3.076 RESID 100 (D): HA 4.526 4.526 4.686 -0.160 RESID 100 (D): C 175.823 175.823 176.797 -0.974 RESID 100 (D): CA 54.813 54.813 54.466 0.347 RESID 100 (D): CB 40.938 40.938 40.783 0.154 RESID 100 (D): H 8.288 8.288 8.411 -0.123 RESID 101 (F): N 118.668 118.668 119.038 -0.370 RESID 101 (F): HA 4.575 4.575 4.516 0.059 RESID 101 (F): C 175.279 175.279 175.612 -0.333 RESID 101 (F): CA 57.462 57.462 59.010 -1.548 RESID 101 (F): CB 39.557 39.557 40.090 -0.533 RESID 101 (F): H 7.923 7.923 7.724 0.199 RESID 102 (E): N 122.081 122.081 119.488 2.593 RESID 102 (E): HA 4.180 4.180 3.844 0.336 RESID 102 (E): C 175.388 175.388 176.244 -0.856 RESID 102 (E): CA 56.308 56.308 57.841 -1.533 RESID 102 (E): CB 30.585 30.585 29.607 0.978 RESID 102 (E): H 8.138 8.138 8.428 -0.290 RESID 103 (V): N 120.545 120.545 118.181 2.364 RESID 103 (V): HA 4.024 4.024 3.940 0.084 RESID 103 (V): C 175.359 175.359 175.331 0.028 RESID 103 (V): CA 61.673 61.673 61.663 0.010 RESID 103 (V): CB 33.098 33.098 32.537 0.561 RESID 103 (V): H 7.934 7.934 7.260 0.674 RESID 104 (F): N 124.359 124.359 123.442 0.917 RESID 104 (F): HA 4.695 4.695 4.437 0.258 RESID 104 (F): C 174.530 174.530 176.373 -1.843 RESID 104 (F): CA 57.140 57.140 59.162 -2.022 RESID 104 (F): CB 39.964 39.964 39.020 0.945 RESID 104 (F): H 8.340 8.340 8.370 -0.030 N HA C CA CB H RESID 3 (M): 1.382 0.152 -0.887 -0.304 -0.246 0.240 RESID 4 (G): 2.564 ----- 0.076 1.284 ----- 0.758 RESID 5 (I): 0.495 0.084 0.365 -0.734 0.175 -0.293 RESID 6 (R): -3.067 -0.314 -0.119 1.190 -1.569 0.057 RESID 7 (N): 6.940 -0.095 -0.038 0.901 1.709 -0.484 RESID 8 (S): 8.037 ----- 0.279 -0.651 1.355 -0.203 RESID 9 (D): 0.833 0.095 0.114 -0.737 -0.078 -0.176 RESID 10 (S): 1.379 0.123 0.951 -0.023 0.215 0.214 RESID 11 (V): -2.293 -0.173 1.008 -0.392 0.508 -0.379 RESID 12 (K): -1.221 ----- ----- ----- ----- -0.186 RESID 13 (P): ----- 0.091 0.300 -0.552 0.465 ----- RESID 14 (T): -0.196 -0.109 0.232 0.146 1.343 0.535 RESID 15 (Q): 0.842 -0.033 0.388 -0.120 -0.066 0.380 RESID 16 (Q): -2.972 -0.178 0.915 0.056 0.096 -0.166 RESID 17 (A): 0.215 -0.175 0.682 -0.439 -0.852 -0.109 RESID 18 (R): 0.784 -0.079 ----- -0.323 0.186 -0.044 RESID 19 (P): ----- 0.105 -0.214 0.504 -0.129 ----- RESID 20 (T): 8.119 -0.134 -1.698 2.759 0.766 0.864 RESID 21 (V): 0.688 0.355 0.774 -0.351 1.216 0.220 RESID 22 (I): 2.709 -0.204 -0.474 -1.145 -2.997 0.774 RESID 23 (R): 0.314 0.402 -0.448 -1.329 2.619 -0.019 RESID 24 (W): -4.376 -0.016 3.440 -0.076 0.671 0.476 RESID 25 (S): 2.245 0.325 ----- 1.412 0.158 0.871 RESID 26 (E): ----- -0.317 -0.113 -1.269 -1.222 ----- RESID 27 (G): 1.411 ----- -1.356 -0.595 ----- -0.334 RESID 28 (G): -2.113 ----- -2.404 -0.646 ----- 0.055 RESID 29 (K): 2.488 0.133 0.930 0.867 0.308 1.798 RESID 30 (E): 3.518 -0.233 -0.097 0.642 0.545 1.133 RESID 31 (V): 2.244 -0.026 -0.664 0.302 1.845 -0.544 RESID 32 (F): -0.862 0.182 0.502 -1.460 0.296 0.732 RESID 33 (I): -4.836 -0.015 -0.077 0.336 1.491 0.111 RESID 34 (S): -4.506 -0.301 -1.319 0.135 1.956 -0.050 RESID 35 (G): -2.420 ----- 0.179 1.614 ----- 0.084 RESID 36 (S): -0.479 -0.898 0.126 -0.019 -1.500 1.086 RESID 37 (F): 0.818 0.172 -0.243 -1.481 -0.293 -1.528 RESID 38 (N): 3.743 0.264 0.980 -0.492 -2.555 -0.362 RESID 39 (N): -1.186 -0.164 -1.704 0.327 -0.165 -0.021 RESID 40 (W): 0.154 -0.154 0.590 -0.361 -1.635 0.587 RESID 41 (S): -0.933 -0.357 1.366 1.887 0.569 -0.759 RESID 42 (T): -2.028 0.136 2.457 -1.412 1.394 -0.644 RESID 43 (K): -4.816 -0.021 -1.263 -0.011 -0.015 0.114 RESID 44 (I): 1.939 0.099 ----- 0.309 1.502 0.450 RESID 45 (P): ----- -0.100 -1.796 0.180 -0.030 ----- RESID 46 (L): -4.005 0.023 ----- 1.344 0.286 0.655 RESID 47 (I): ----- 0.513 0.026 -2.122 1.549 ----- RESID 48 (K): -0.949 -0.165 0.342 -0.591 -0.430 0.216 RESID 49 (S): 3.596 -0.267 ----- -0.502 -1.740 0.427 RESID 50 (H): ----- -0.388 ----- 0.927 -2.361 ----- RESID 51 (N): ----- 0.025 -1.087 -0.233 -0.653 ----- RESID 52 (D): 4.399 0.508 -0.691 0.515 1.411 0.453 RESID 53 (F): 1.607 0.485 -0.051 -0.876 1.552 0.419 RESID 54 (V): -0.814 0.818 ----- -1.072 0.028 1.240 RESID 55 (A): ----- -0.011 -0.807 0.658 -0.415 ----- RESID 56 (I): 0.206 0.221 1.042 1.327 -0.225 -0.093 RESID 57 (L): 4.088 -0.186 -0.106 0.118 -0.899 0.914 RESID 58 (D): 3.657 -0.060 -0.603 -1.043 -0.584 0.192 RESID 59 (L): -0.936 -0.234 ----- -0.403 0.002 -0.519 RESID 60 (P): ----- 0.117 -0.513 -0.587 0.055 ----- RESID 61 (E): -2.657 -0.055 0.257 -0.256 1.000 -0.075 RESID 62 (G): -3.385 ----- -0.320 -1.635 ----- 0.607 RESID 63 (E): -3.411 0.034 1.056 -0.002 -1.199 -0.205 RESID 64 (H): 0.286 -0.281 0.804 0.259 1.147 -0.092 RESID 65 (Q): 2.587 0.746 1.243 -1.216 0.546 -0.074 RESID 66 (Y): -3.770 -0.120 -1.984 2.216 -0.959 1.131 RESID 67 (K): 0.148 -0.114 -1.705 2.137 0.212 0.273 RESID 68 (F): -3.565 0.330 -1.614 0.429 0.249 0.147 RESID 69 (F): 2.047 -0.273 1.324 -0.767 -0.636 0.468 RESID 70 (V): 1.629 -0.289 0.055 0.746 -1.177 0.625 RESID 71 (D): 3.290 0.037 -0.168 0.800 -0.404 -0.211 RESID 72 (G): -3.235 ----- 0.042 0.078 ----- -0.947 RESID 73 (Q): 3.760 0.142 0.936 0.251 1.270 0.413 RESID 74 (W): 1.852 0.602 0.112 -0.570 0.066 0.107 RESID 75 (V): 2.870 0.413 -1.043 0.772 1.003 1.373 RESID 76 (H): 4.345 0.348 -0.613 -0.092 -0.034 -0.293 RESID 77 (D): -0.834 -0.168 ----- -0.020 -0.702 1.732 RESID 78 (P): ----- -0.058 -0.001 -0.960 -0.256 ----- RESID 79 (S): 2.572 0.033 -0.938 0.082 0.386 0.530 RESID 80 (E): 2.023 0.277 ----- -0.781 0.349 -0.161 RESID 81 (P): ----- -0.046 1.491 0.553 -1.637 ----- RESID 82 (V): -2.009 0.459 0.701 -1.016 2.817 0.273 RESID 83 (V): -3.707 -0.059 -0.849 -0.806 -0.399 0.018 RESID 84 (T): -2.568 0.353 0.652 -1.301 0.200 -0.084 RESID 85 (S): 1.184 0.222 ----- -0.991 0.519 0.588 RESID 86 (Q): ----- -0.133 0.725 0.323 -0.173 ----- RESID 87 (L): -1.858 -0.268 0.062 0.480 0.541 -0.366 RESID 88 (G): -0.584 ----- -0.355 -0.274 ----- 0.229 RESID 89 (T): -1.466 -0.367 -1.395 0.617 -0.264 -0.166 RESID 90 (I): -2.625 0.123 -0.153 0.006 1.554 -0.288 RESID 91 (N): 2.085 0.378 2.487 -0.970 0.956 -0.097 RESID 92 (N): -2.479 0.833 -0.656 1.246 2.735 0.379 RESID 93 (L): -0.973 0.706 0.902 -0.336 1.813 -0.414 RESID 94 (I): -0.181 0.213 -1.150 -0.345 -0.242 0.121 RESID 95 (H): 0.498 -0.039 0.303 -0.211 0.884 -0.041 RESID 96 (V): 3.941 -0.147 -0.261 0.981 -0.473 0.595 RESID 97 (K): 3.026 -0.043 0.169 0.447 -0.210 0.328 RESID 98 (K): 3.733 -0.347 1.420 1.260 -0.546 0.453 RESID 99 (S): 2.742 -0.326 0.657 0.118 -0.007 -0.198 RESID 100 (D): 3.076 -0.160 -0.974 0.347 0.154 -0.123 RESID 101 (F): -0.370 0.059 -0.333 -1.548 -0.533 0.199 RESID 102 (E): 2.593 0.336 -0.856 -1.533 0.978 -0.290 RESID 103 (V): 2.364 0.084 0.028 0.010 0.561 0.674 RESID 104 (F): 0.917 0.258 -1.843 -2.022 0.945 -0.030 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 91 Average Difference: -0.509 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 107 Average Difference: -0.020 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 91 Average Difference: 0.026 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 102 Average Difference: 0.057 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 95 Average Difference: -0.190 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 91 Average Difference: -0.179 +/- 0.545 ppm