For BMRB entry 25660: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.335 3.356 RESID 2 (D): HA 4.775 4.775 4.923 -0.148 RESID 2 (D): C 175.662 175.662 175.615 0.047 RESID 2 (D): CA 52.772 52.772 52.397 0.376 RESID 2 (D): CB 42.313 42.313 43.332 -1.019 RESID 2 (D): H 9.541 9.541 8.415 1.126 RESID 3 (V): N 123.739 123.739 118.321 5.418 RESID 3 (V): HA 3.550 3.550 3.895 -0.345 RESID 3 (V): C 177.302 177.302 177.489 -0.187 RESID 3 (V): CA 65.946 65.946 65.930 0.016 RESID 3 (V): CB 31.965 31.965 32.153 -0.188 RESID 3 (V): H 8.569 8.569 8.329 0.240 RESID 4 (E): N 120.310 120.310 118.690 1.620 RESID 4 (E): HA 4.008 4.008 4.126 -0.118 RESID 4 (E): C 180.515 180.515 179.271 1.244 RESID 4 (E): CA 58.963 58.963 59.045 -0.082 RESID 4 (E): CB 28.479 28.479 29.243 -0.764 RESID 4 (E): H 8.083 8.083 8.421 -0.338 RESID 5 (K): N 121.058 121.058 118.241 2.817 RESID 5 (K): HA 3.899 3.899 4.153 -0.254 RESID 5 (K): C 180.515 180.515 178.320 2.195 RESID 5 (K): CA 59.459 59.459 57.837 1.622 RESID 5 (K): CB 32.454 32.454 32.260 0.194 RESID 5 (K): H 8.096 8.096 7.900 0.196 RESID 6 (G): N 107.193 107.193 106.482 0.711 RESID 6 (G): C 174.012 174.012 175.243 -1.231 RESID 6 (G): CA 46.479 46.479 46.392 0.086 RESID 6 (G): H 8.709 8.709 8.035 0.674 RESID 7 (K): N 124.124 124.124 119.982 4.142 RESID 7 (K): HA 2.160 2.160 3.199 -1.039 RESID 7 (K): C 177.457 177.457 177.777 -0.320 RESID 7 (K): CA 59.052 59.052 58.636 0.416 RESID 7 (K): CB 32.105 32.105 31.226 0.879 RESID 7 (K): H 8.039 8.039 7.948 0.091 RESID 8 (K): N 116.732 116.732 118.019 -1.287 RESID 8 (K): HA 3.815 3.815 4.088 -0.273 RESID 8 (K): C 179.228 179.228 177.368 1.860 RESID 8 (K): CA 59.322 59.322 57.883 1.439 RESID 8 (K): CB 31.815 31.815 31.522 0.293 RESID 8 (K): H 6.958 6.958 7.787 -0.829 RESID 9 (I): N 119.269 119.269 117.782 1.487 RESID 9 (I): HA 3.719 3.719 4.114 -0.395 RESID 9 (I): C 177.006 177.006 177.020 -0.014 RESID 9 (I): CA 65.105 65.105 60.948 4.157 RESID 9 (I): CB 37.562 37.562 38.327 -0.765 RESID 9 (I): H 7.681 7.681 7.579 0.102 RESID 10 (F): N 120.908 120.908 122.526 -1.618 RESID 10 (F): HA 3.973 3.973 4.347 -0.374 RESID 10 (F): C 178.820 178.820 177.936 0.884 RESID 10 (F): CA 62.164 62.164 61.845 0.319 RESID 10 (F): CB 39.377 39.377 39.660 -0.283 RESID 10 (F): H 8.635 8.635 7.759 0.876 RESID 11 (I): N 121.053 121.053 117.364 3.689 RESID 11 (I): HA 3.316 3.316 3.802 -0.486 RESID 11 (I): C 178.867 178.867 177.383 1.484 RESID 11 (I): CA 65.622 65.622 64.534 1.088 RESID 11 (I): CB 37.617 37.617 37.856 -0.239 RESID 11 (I): H 8.834 8.834 8.414 0.420 RESID 12 (M): N 117.328 117.328 117.732 -0.404 RESID 12 (M): HA 4.219 4.219 4.301 -0.082 RESID 12 (M): C 177.972 177.972 177.285 0.687 RESID 12 (M): CA 58.560 58.560 57.941 0.619 RESID 12 (M): CB 33.675 33.675 33.249 0.426 RESID 12 (M): H 8.047 8.047 7.319 0.728 RESID 13 (K): N 113.452 113.452 116.543 -3.091 RESID 13 (K): HA 4.935 4.935 4.433 0.502 RESID 13 (K): C 177.353 177.353 176.934 0.419 RESID 13 (K): CA 57.260 57.260 57.973 -0.713 RESID 13 (K): CB 35.199 35.199 33.889 1.310 RESID 13 (K): H 9.016 9.016 8.264 0.752 RESID 14 (C): N 115.390 115.390 116.464 -1.074 RESID 14 (C): HA 5.296 5.296 4.512 0.784 RESID 14 (C): C 177.723 177.723 175.707 2.016 RESID 14 (C): CA 54.119 54.119 59.819 -5.700 RESID 14 (C): CB 36.784 36.784 28.826 7.958 RESID 14 (C): H 8.130 8.130 8.465 -0.335 RESID 15 (S): N 114.347 114.347 117.744 -3.397 RESID 15 (S): HA 3.768 3.768 4.118 -0.350 RESID 15 (S): C 174.272 174.272 175.997 -1.725 RESID 15 (S): CA 60.587 60.587 61.488 -0.901 RESID 15 (S): CB 62.483 62.483 63.289 -0.806 RESID 15 (S): H 7.297 7.297 8.148 -0.851 RESID 16 (Q): N 120.608 120.608 119.084 1.524 RESID 16 (Q): HA 3.909 3.909 4.113 -0.204 RESID 16 (Q): C 176.559 176.559 176.866 -0.307 RESID 16 (Q): CA 57.938 57.938 58.208 -0.270 RESID 16 (Q): CB 27.900 27.900 28.092 -0.192 RESID 16 (Q): H 8.879 8.879 8.544 0.335 RESID 17 (C): N 112.857 112.857 114.712 -1.855 RESID 17 (C): HA 4.084 4.084 4.520 -0.436 RESID 17 (C): C 171.419 171.419 174.448 -3.029 RESID 17 (C): CA 53.967 53.967 59.336 -5.369 RESID 17 (C): CB 38.172 38.172 29.905 8.267 RESID 17 (C): H 6.805 6.805 7.887 -1.082 RESID 18 (H): N 113.603 113.603 118.522 -4.919 RESID 18 (H): HA 3.622 3.622 5.278 -1.656 RESID 18 (H): CA 53.514 53.514 55.823 -2.309 RESID 18 (H): CB 31.916 31.916 32.388 -0.472 RESID 18 (H): H 6.223 6.223 8.230 -2.007 RESID 19 (T): N 109.280 109.280 113.559 -4.279 RESID 19 (T): HA 4.413 4.413 4.847 -0.434 RESID 19 (T): C 174.026 174.026 173.828 0.198 RESID 19 (T): CA 58.557 58.557 61.486 -2.929 RESID 19 (T): CB 71.176 71.176 71.479 -0.303 RESID 19 (T): H 7.636 7.636 8.133 -0.497 RESID 20 (V): N 110.620 110.620 115.700 -5.080 RESID 20 (V): HA 3.765 3.765 4.709 -0.944 RESID 20 (V): C 173.470 173.470 174.646 -1.176 RESID 20 (V): CA 60.794 60.794 60.130 0.664 RESID 20 (V): CB 33.427 33.427 31.935 1.492 RESID 20 (V): H 7.675 7.675 8.506 -0.831 RESID 21 (E): HA 4.134 4.134 4.331 -0.197 RESID 21 (E): C 177.538 177.538 176.161 1.377 RESID 21 (E): CA 56.452 56.452 55.551 0.901 RESID 21 (E): CB 29.646 29.646 31.141 -1.495 RESID 22 (K): N 126.123 126.123 128.354 -2.231 RESID 22 (K): HA 3.052 3.052 3.991 -0.939 RESID 22 (K): C 177.538 177.538 177.510 0.028 RESID 22 (K): CA 57.749 57.749 57.815 -0.066 RESID 22 (K): CB 30.941 30.941 32.554 -1.613 RESID 22 (K): H 8.717 8.717 8.688 0.029 RESID 23 (G): N 117.177 117.177 112.839 4.338 RESID 23 (G): C 174.531 174.531 174.542 -0.011 RESID 23 (G): CA 44.906 44.906 44.908 -0.002 RESID 23 (G): H 9.078 9.078 8.813 0.265 RESID 24 (G): N 107.042 107.042 108.558 -1.516 RESID 24 (G): C 172.234 172.234 173.274 -1.040 RESID 24 (G): CA 44.146 44.146 44.990 -0.844 RESID 24 (G): H 7.730 7.730 7.877 -0.147 RESID 25 (K): N 118.452 118.452 120.769 -2.317 RESID 25 (K): HA 3.833 3.833 4.661 -0.828 RESID 25 (K): C 178.209 178.209 174.375 3.834 RESID 25 (K): CA 55.712 55.712 54.446 1.266 RESID 25 (K): CB 32.861 32.861 35.377 -2.515 RESID 25 (K): H 8.222 8.222 9.117 -0.895 RESID 26 (H): N 122.465 122.465 118.931 3.534 RESID 26 (H): HA 4.192 4.192 5.032 -0.840 RESID 26 (H): C 175.081 175.081 174.580 0.501 RESID 26 (H): CA 55.813 55.813 55.946 -0.133 RESID 26 (H): CB 30.173 30.173 32.358 -2.185 RESID 26 (H): H 8.545 8.545 8.819 -0.274 RESID 27 (K): N 126.571 126.571 124.067 2.504 RESID 27 (K): HA 4.370 4.370 4.712 -0.342 RESID 27 (K): C 175.781 175.781 176.539 -0.758 RESID 27 (K): CA 55.066 55.066 54.754 0.312 RESID 27 (K): CB 30.731 30.731 34.912 -4.181 RESID 27 (K): H 7.439 7.439 8.234 -0.795 RESID 28 (T): HA 4.017 4.017 4.209 -0.192 RESID 28 (T): C 174.931 174.931 175.464 -0.533 RESID 28 (T): CA 67.083 67.083 64.373 2.710 RESID 28 (T): CB 69.766 69.766 69.011 0.755 RESID 29 (G): N 106.150 106.150 107.906 -1.756 RESID 29 (G): C 169.328 169.328 171.475 -2.147 RESID 29 (G): CA 40.882 40.882 42.883 -2.001 RESID 29 (G): H 7.548 7.548 7.499 0.049 RESID 30 (P): HA 3.590 3.590 4.516 -0.926 RESID 30 (P): CA 60.269 60.269 61.779 -1.510 RESID 30 (P): CB 31.020 31.020 33.405 -2.385 RESID 31 (N): HA 4.023 4.023 4.620 -0.597 RESID 31 (N): C 176.303 176.303 176.133 0.170 RESID 31 (N): CA 54.344 54.344 53.163 1.181 RESID 31 (N): CB 39.785 39.785 38.249 1.536 RESID 31 (N): H 10.198 10.198 7.720 2.478 RESID 32 (L): N 121.653 121.653 116.284 5.369 RESID 32 (L): HA 3.867 3.867 3.857 0.010 RESID 32 (L): C 174.533 174.533 175.087 -0.554 RESID 32 (L): CA 53.287 53.287 55.611 -2.324 RESID 32 (L): CB 42.520 42.520 40.592 1.928 RESID 32 (L): H 7.889 7.889 7.773 0.116 RESID 33 (H): N 119.860 119.860 119.946 -0.086 RESID 33 (H): HA 3.707 3.707 4.316 -0.609 RESID 33 (H): C 176.992 176.992 176.100 0.892 RESID 33 (H): CA 60.491 60.491 57.867 2.624 RESID 33 (H): CB 28.223 28.223 28.454 -0.231 RESID 33 (H): H 7.445 7.445 7.820 -0.375 RESID 34 (G): N 114.645 114.645 114.816 -0.171 RESID 34 (G): C 174.473 174.473 175.345 -0.872 RESID 34 (G): CA 45.713 45.713 45.605 0.108 RESID 34 (G): H 8.763 8.763 8.404 0.359 RESID 35 (L): N 117.774 117.774 120.187 -2.413 RESID 35 (L): HA 3.527 3.527 4.101 -0.574 RESID 35 (L): C 176.507 176.507 176.313 0.194 RESID 35 (L): CA 57.459 57.459 57.029 0.430 RESID 35 (L): CB 43.808 43.808 42.333 1.475 RESID 35 (L): H 7.010 7.010 7.714 -0.704 RESID 36 (F): N 113.600 113.600 115.634 -2.034 RESID 36 (F): HA 3.848 3.848 4.753 -0.905 RESID 36 (F): C 176.553 176.553 177.251 -0.698 RESID 36 (F): CA 59.702 59.702 58.915 0.787 RESID 36 (F): CB 36.223 36.223 39.573 -3.350 RESID 36 (F): H 8.694 8.694 7.844 0.850 RESID 37 (G): N 112.857 112.857 111.670 1.187 RESID 37 (G): C 173.382 173.382 173.390 -0.008 RESID 37 (G): CA 44.455 44.455 45.203 -0.748 RESID 37 (G): H 8.839 8.839 8.675 0.164 RESID 38 (R): N 124.035 124.035 118.283 5.752 RESID 38 (R): HA 4.449 4.449 4.717 -0.268 RESID 38 (R): C 174.415 174.415 174.480 -0.065 RESID 38 (R): CA 55.764 55.764 54.236 1.528 RESID 38 (R): CB 32.411 32.411 32.734 -0.323 RESID 38 (R): H 8.215 8.215 7.457 0.758 RESID 39 (K): N 123.290 123.290 121.329 1.961 RESID 39 (K): HA 4.847 4.847 4.067 0.780 RESID 39 (K): C 172.219 172.219 176.140 -3.921 RESID 39 (K): CA 55.199 55.199 55.709 -0.510 RESID 39 (K): CB 33.682 33.682 33.503 0.179 RESID 39 (K): H 8.147 8.147 8.475 -0.328 RESID 40 (T): N 113.158 113.158 110.739 2.419 RESID 40 (T): HA 4.463 4.463 4.754 -0.291 RESID 40 (T): C 175.638 175.638 175.086 0.552 RESID 40 (T): CA 61.920 61.920 59.991 1.929 RESID 40 (T): CB 68.539 68.539 70.654 -2.115 RESID 40 (T): H 7.804 7.804 8.240 -0.436 RESID 41 (G): N 111.811 111.811 109.098 2.713 RESID 41 (G): C 174.720 174.720 174.329 0.391 RESID 41 (G): CA 46.409 46.409 46.563 -0.154 RESID 41 (G): H 9.040 9.040 8.259 0.781 RESID 42 (Q): N 117.180 117.180 113.692 3.488 RESID 42 (Q): HA 4.354 4.354 4.322 0.032 RESID 42 (Q): C 175.152 175.152 174.607 0.545 RESID 42 (Q): CA 54.615 54.615 55.257 -0.642 RESID 42 (Q): CB 28.977 28.977 29.868 -0.891 RESID 42 (Q): H 8.084 8.084 7.991 0.093 RESID 43 (A): N 125.825 125.825 125.811 0.014 RESID 43 (A): HA 4.536 4.536 4.611 -0.075 RESID 43 (A): C 175.308 175.308 177.639 -2.331 RESID 43 (A): CA 49.991 49.991 51.066 -1.075 RESID 43 (A): CB 18.488 18.488 18.544 -0.056 RESID 43 (A): H 8.063 8.063 8.012 0.051 RESID 44 (P): HA 4.356 4.356 4.163 0.193 RESID 44 (P): C 178.294 178.294 177.402 0.892 RESID 44 (P): CA 63.456 63.456 64.836 -1.380 RESID 44 (P): CB 31.514 31.514 31.826 -0.312 RESID 45 (G): N 112.024 112.024 102.171 9.853 RESID 45 (G): C 173.301 173.301 172.309 0.992 RESID 45 (G): CA 45.350 45.350 44.842 0.508 RESID 45 (G): H 8.831 8.831 8.190 0.641 RESID 46 (Y): N 120.307 120.307 118.588 1.719 RESID 46 (Y): HA 4.192 4.192 4.793 -0.601 RESID 46 (Y): C 174.910 174.910 175.016 -0.106 RESID 46 (Y): CA 57.515 57.515 56.623 0.892 RESID 46 (Y): CB 39.539 39.539 41.187 -1.648 RESID 46 (Y): H 7.661 7.661 7.493 0.168 RESID 50 (A): N 125.381 125.381 125.299 0.082 RESID 50 (A): HA 4.166 4.166 4.738 -0.572 RESID 50 (A): C 178.430 178.430 177.978 0.452 RESID 50 (A): CA 53.813 53.813 52.221 1.593 RESID 50 (A): CB 17.942 17.942 19.552 -1.610 RESID 50 (A): H 8.507 8.507 8.707 -0.200 RESID 51 (A): HA 3.993 3.993 3.864 0.129 RESID 51 (A): C 178.634 178.634 178.405 0.229 RESID 51 (A): CA 53.932 53.932 54.903 -0.971 RESID 51 (A): CB 18.249 18.249 18.229 0.021 RESID 52 (N): N 117.178 117.178 114.188 2.990 RESID 52 (N): HA 4.329 4.329 4.380 -0.051 RESID 52 (N): C 176.255 176.255 177.167 -0.912 RESID 52 (N): CA 55.769 55.769 56.074 -0.305 RESID 52 (N): CB 39.253 39.253 38.002 1.251 RESID 52 (N): H 8.286 8.286 8.727 -0.441 RESID 53 (K): N 120.164 120.164 118.353 1.811 RESID 53 (K): HA 3.728 3.728 4.224 -0.496 RESID 53 (K): C 177.676 177.676 176.828 0.848 RESID 53 (K): CA 58.402 58.402 58.631 -0.229 RESID 53 (K): CB 32.296 32.296 33.091 -0.795 RESID 53 (K): H 8.152 8.152 8.052 0.100 RESID 54 (N): N 116.286 116.286 116.100 0.186 RESID 54 (N): HA 4.389 4.389 4.611 -0.222 RESID 54 (N): C 175.501 175.501 176.541 -1.040 RESID 54 (N): CA 53.488 53.488 53.953 -0.465 RESID 54 (N): CB 38.101 38.101 38.682 -0.581 RESID 54 (N): H 8.553 8.553 7.571 0.982 RESID 55 (K): N 121.354 121.354 119.735 1.619 RESID 55 (K): HA 4.032 4.032 4.049 -0.017 RESID 55 (K): C 177.422 177.422 177.484 -0.062 RESID 55 (K): CA 56.818 56.818 55.952 0.866 RESID 55 (K): CB 31.536 31.536 31.941 -0.405 RESID 55 (K): H 7.634 7.634 7.480 0.154 RESID 56 (G): CA 46.052 46.052 45.679 0.373 RESID 57 (I): HA 4.042 4.042 4.335 -0.293 RESID 57 (I): C 173.923 173.923 174.497 -0.574 RESID 57 (I): CA 58.621 58.621 58.871 -0.250 RESID 57 (I): CB 38.366 38.366 40.643 -2.277 RESID 58 (I): N 121.053 121.053 120.823 0.230 RESID 58 (I): HA 4.082 4.082 4.136 -0.054 RESID 58 (I): C 177.495 177.495 175.673 1.822 RESID 58 (I): CA 58.867 58.867 60.437 -1.570 RESID 58 (I): CB 38.504 38.504 38.509 -0.005 RESID 58 (I): H 7.988 7.988 8.030 -0.042 RESID 59 (W): N 130.896 130.896 121.417 9.479 RESID 59 (W): HA 4.829 4.829 4.374 0.455 RESID 59 (W): C 175.793 175.793 176.062 -0.269 RESID 59 (W): CA 57.229 57.229 57.557 -0.328 RESID 59 (W): CB 29.908 29.908 28.499 1.409 RESID 59 (W): H 8.931 8.931 8.025 0.906 RESID 60 (G): N 111.218 111.218 110.535 0.683 RESID 60 (G): C 171.636 171.636 173.298 -1.662 RESID 60 (G): CA 44.214 44.214 45.327 -1.113 RESID 60 (G): H 7.839 7.839 8.639 -0.800 RESID 61 (E): N 120.606 120.606 118.537 2.069 RESID 61 (E): HA 3.858 3.858 4.303 -0.445 RESID 61 (E): C 177.011 177.011 176.528 0.483 RESID 61 (E): CA 62.088 62.088 58.825 3.263 RESID 61 (E): CB 29.364 29.364 30.036 -0.672 RESID 61 (E): H 9.619 9.619 8.820 0.799 RESID 62 (D): N 114.943 114.943 114.130 0.813 RESID 62 (D): HA 4.334 4.334 4.781 -0.447 RESID 62 (D): C 179.228 179.228 177.167 2.061 RESID 62 (D): CA 57.208 57.208 54.765 2.443 RESID 62 (D): CB 39.477 39.477 40.997 -1.520 RESID 62 (D): H 8.396 8.396 8.308 0.088 RESID 63 (T): N 112.857 112.857 112.166 0.691 RESID 63 (T): HA 4.116 4.116 4.304 -0.188 RESID 63 (T): C 177.971 177.971 175.932 2.039 RESID 63 (T): CA 63.601 63.601 64.371 -0.770 RESID 63 (T): CB 68.918 68.918 69.957 -1.040 RESID 63 (T): H 8.246 8.246 7.442 0.804 RESID 64 (L): N 121.355 121.355 123.642 -2.287 RESID 64 (L): HA 4.233 4.233 4.188 0.045 RESID 64 (L): C 178.628 178.628 178.930 -0.302 RESID 64 (L): CA 58.314 58.314 57.853 0.461 RESID 64 (L): CB 42.355 42.355 41.586 0.769 RESID 64 (L): H 8.809 8.809 8.093 0.716 RESID 65 (M): N 118.519 118.519 118.329 0.190 RESID 65 (M): HA 3.896 3.896 4.124 -0.228 RESID 65 (M): C 177.782 177.782 177.209 0.573 RESID 65 (M): CA 57.910 57.910 58.717 -0.807 RESID 65 (M): CB 31.019 31.019 32.137 -1.118 RESID 65 (M): H 7.934 7.934 8.429 -0.495 RESID 66 (E): N 117.027 117.027 119.036 -2.009 RESID 66 (E): HA 3.958 3.958 4.025 -0.067 RESID 66 (E): C 178.928 178.928 178.674 0.254 RESID 66 (E): CA 58.103 58.103 58.218 -0.115 RESID 66 (E): CB 29.676 29.676 29.029 0.647 RESID 66 (E): H 6.795 6.795 7.918 -1.123 RESID 67 (Y): N 120.608 120.608 122.514 -1.906 RESID 67 (Y): HA 3.501 3.501 4.145 -0.644 RESID 67 (Y): C 176.312 176.312 177.391 -1.079 RESID 67 (Y): CA 59.911 59.911 61.297 -1.386 RESID 67 (Y): CB 40.118 40.118 38.761 1.357 RESID 67 (Y): H 8.170 8.170 7.858 0.312 RESID 68 (L): N 109.278 109.278 116.943 -7.665 RESID 68 (L): HA 2.986 2.986 3.824 -0.838 RESID 68 (L): C 176.652 176.652 178.651 -1.999 RESID 68 (L): CA 55.211 55.211 56.634 -1.423 RESID 68 (L): CB 41.188 41.188 41.363 -0.175 RESID 68 (L): H 8.108 8.108 8.366 -0.258 RESID 69 (E): N 119.118 119.118 120.078 -0.960 RESID 69 (E): HA 3.860 3.860 4.076 -0.216 RESID 69 (E): C 176.033 176.033 175.729 0.304 RESID 69 (E): CA 58.526 58.526 59.168 -0.642 RESID 69 (E): CB 29.549 29.549 30.530 -0.981 RESID 69 (E): H 6.783 6.783 7.906 -1.123 RESID 70 (N): N 105.553 105.553 112.052 -6.499 RESID 70 (N): HA 4.131 4.131 5.456 -1.325 RESID 70 (N): C 172.247 172.247 172.962 -0.715 RESID 70 (N): CA 51.365 51.365 51.035 0.330 RESID 70 (N): CB 36.797 36.797 38.900 -2.103 RESID 70 (N): H 6.092 6.092 7.653 -1.561 RESID 71 (P): HA 3.517 3.517 3.991 -0.474 RESID 71 (P): C 176.414 176.414 177.829 -1.415 RESID 71 (P): CA 65.672 65.672 65.212 0.460 RESID 71 (P): CB 29.935 29.935 31.822 -1.887 RESID 72 (K): N 113.454 113.454 115.069 -1.615 RESID 72 (K): HA 3.715 3.715 4.480 -0.765 RESID 72 (K): C 177.234 177.234 177.819 -0.585 RESID 72 (K): CA 57.046 57.046 57.973 -0.927 RESID 72 (K): CB 31.565 31.565 31.377 0.189 RESID 72 (K): H 7.457 7.457 8.722 -1.265 RESID 73 (K): N 118.522 118.522 119.595 -1.073 RESID 73 (K): HA 3.790 3.790 4.303 -0.513 RESID 73 (K): C 176.890 176.890 178.763 -1.873 RESID 73 (K): CA 57.407 57.407 58.328 -0.921 RESID 73 (K): CB 32.899 32.899 32.922 -0.023 RESID 73 (K): H 6.855 6.855 7.447 -0.592 RESID 74 (Y): N 118.674 118.674 120.437 -1.763 RESID 74 (Y): HA 4.231 4.231 4.369 -0.138 RESID 74 (Y): C 175.794 175.794 175.420 0.374 RESID 74 (Y): CA 60.721 60.721 60.744 -0.023 RESID 74 (Y): CB 39.536 39.536 39.957 -0.421 RESID 74 (Y): H 7.219 7.219 7.504 -0.285 RESID 75 (I): N 114.346 114.346 117.976 -3.630 RESID 75 (I): HA 4.067 4.067 4.568 -0.501 RESID 75 (I): C 179.773 179.773 173.951 5.822 RESID 75 (I): CA 58.474 58.474 57.014 1.460 RESID 75 (I): CB 37.615 37.615 37.740 -0.125 RESID 75 (I): H 8.189 8.189 8.140 0.049 RESID 76 (P): HA 4.477 4.477 5.036 -0.559 RESID 76 (P): C 178.583 178.583 176.833 1.750 RESID 76 (P): CA 64.021 64.021 61.947 2.075 RESID 76 (P): CB 31.137 31.137 30.168 0.969 RESID 77 (G): N 108.831 108.831 109.467 -0.636 RESID 77 (G): C 174.866 174.866 172.505 2.361 RESID 77 (G): CA 44.314 44.314 45.588 -1.274 RESID 77 (G): H 8.563 8.563 8.200 0.363 RESID 78 (T): N 115.541 115.541 114.944 0.597 RESID 78 (T): HA 4.226 4.226 4.790 -0.564 RESID 78 (T): C 173.114 173.114 174.202 -1.088 RESID 78 (T): CA 61.759 61.759 59.731 2.028 RESID 78 (T): CB 67.910 67.910 70.864 -2.954 RESID 78 (T): H 7.922 7.922 7.897 0.025 RESID 79 (K): HA 4.381 4.381 4.547 -0.166 RESID 79 (K): C 175.845 175.845 176.692 -0.847 RESID 79 (K): CA 55.526 55.526 55.513 0.013 RESID 79 (K): CB 32.303 32.303 32.712 -0.409 RESID 80 (M): N 123.515 123.515 122.042 1.473 RESID 80 (M): HA 2.934 2.934 4.448 -1.514 RESID 80 (M): C 171.833 171.833 175.196 -3.363 RESID 80 (M): CA 55.863 55.863 54.967 0.896 RESID 80 (M): CB 27.552 27.552 31.787 -4.234 RESID 80 (M): H 7.384 7.384 7.615 -0.231 RESID 81 (I): N 130.146 130.146 129.392 0.754 RESID 81 (I): HA 3.485 3.485 4.284 -0.799 RESID 81 (I): C 173.220 173.220 175.218 -1.998 RESID 81 (I): CA 59.285 59.285 60.361 -1.077 RESID 81 (I): CB 34.612 34.612 35.425 -0.813 RESID 81 (I): H 7.856 7.856 8.420 -0.564 RESID 82 (F): N 123.143 123.143 127.483 -4.340 RESID 82 (F): HA 4.327 4.327 4.744 -0.417 RESID 82 (F): C 174.333 174.333 174.457 -0.124 RESID 82 (F): CA 56.578 56.578 57.578 -1.000 RESID 82 (F): CB 40.644 40.644 41.854 -1.210 RESID 82 (F): H 6.529 6.529 7.896 -1.367 RESID 83 (V): N 125.079 125.079 124.804 0.275 RESID 83 (V): HA 3.286 3.286 3.888 -0.602 RESID 83 (V): C 174.444 174.444 175.484 -1.040 RESID 83 (V): CA 64.273 64.273 63.439 0.834 RESID 83 (V): CB 31.352 31.352 31.991 -0.639 RESID 83 (V): H 7.739 7.739 7.654 0.085 RESID 84 (G): C 172.113 172.113 172.958 -0.845 RESID 84 (G): CA 42.836 42.836 44.827 -1.990 RESID 85 (I): N 120.758 120.758 123.618 -2.860 RESID 85 (I): HA 4.136 4.136 4.394 -0.258 RESID 85 (I): C 175.103 175.103 176.306 -1.203 RESID 85 (I): CA 59.390 59.390 60.964 -1.574 RESID 85 (I): CB 39.528 39.528 37.482 2.046 RESID 85 (I): H 8.327 8.327 9.068 -0.741 RESID 86 (K): N 127.466 127.466 126.411 1.055 RESID 86 (K): HA 3.972 3.972 4.079 -0.107 RESID 86 (K): C 178.442 178.442 177.305 1.137 RESID 86 (K): CA 58.619 58.619 57.969 0.649 RESID 86 (K): CB 32.343 32.343 32.532 -0.189 RESID 86 (K): H 8.518 8.518 8.626 -0.108 RESID 87 (K): N 120.309 120.309 119.446 0.863 RESID 87 (K): HA 4.247 4.247 4.403 -0.156 RESID 87 (K): C 177.569 177.569 177.538 0.031 RESID 87 (K): CA 56.865 56.865 55.280 1.585 RESID 87 (K): CB 32.531 32.531 33.296 -0.765 RESID 87 (K): H 8.368 8.368 8.123 0.245 RESID 88 (K): N 129.999 129.999 125.138 4.861 RESID 88 (K): HA 3.562 3.562 4.216 -0.654 RESID 88 (K): C 177.664 177.664 178.065 -0.401 RESID 88 (K): CA 60.314 60.314 59.059 1.255 RESID 88 (K): CB 32.083 32.083 32.513 -0.430 RESID 88 (K): H 9.151 9.151 8.808 0.343 RESID 89 (E): N 117.925 117.925 120.903 -2.978 RESID 89 (E): HA 3.899 3.899 4.069 -0.170 RESID 89 (E): C 177.911 177.911 178.616 -0.705 RESID 89 (E): CA 59.760 59.760 59.445 0.315 RESID 89 (E): CB 28.814 28.814 28.450 0.364 RESID 89 (E): H 9.462 9.462 8.908 0.554 RESID 90 (E): N 116.437 116.437 119.434 -2.997 RESID 90 (E): HA 4.198 4.198 4.081 0.117 RESID 90 (E): C 178.730 178.730 179.303 -0.573 RESID 90 (E): CA 58.277 58.277 59.359 -1.082 RESID 90 (E): CB 29.990 29.990 29.308 0.682 RESID 90 (E): H 6.347 6.347 8.589 -2.242 RESID 91 (R): N 117.405 117.405 119.167 -1.762 RESID 91 (R): HA 3.740 3.740 3.912 -0.172 RESID 91 (R): C 177.430 177.430 178.452 -1.022 RESID 91 (R): CA 61.182 61.182 59.853 1.329 RESID 91 (R): CB 31.106 31.106 30.116 0.990 RESID 91 (R): H 7.423 7.423 7.698 -0.275 RESID 92 (A): N 120.161 120.161 122.210 -2.049 RESID 92 (A): HA 3.970 3.970 4.073 -0.103 RESID 92 (A): C 181.044 181.044 179.344 1.700 RESID 92 (A): CA 55.281 55.281 55.178 0.103 RESID 92 (A): CB 17.539 17.539 18.354 -0.815 RESID 92 (A): H 8.668 8.668 8.190 0.478 RESID 93 (D): N 122.101 122.101 120.218 1.883 RESID 93 (D): HA 4.208 4.208 4.489 -0.281 RESID 93 (D): C 177.634 177.634 178.512 -0.878 RESID 93 (D): CA 58.147 58.147 57.814 0.333 RESID 93 (D): CB 39.552 39.552 40.710 -1.158 RESID 93 (D): H 8.153 8.153 7.920 0.233 RESID 94 (L): N 121.208 121.208 122.220 -1.012 RESID 94 (L): HA 4.205 4.205 4.093 0.112 RESID 94 (L): C 178.395 178.395 178.958 -0.563 RESID 94 (L): CA 58.295 58.295 58.034 0.261 RESID 94 (L): CB 41.711 41.711 42.246 -0.535 RESID 94 (L): H 8.183 8.183 8.406 -0.223 RESID 95 (I): N 120.159 120.159 118.114 2.045 RESID 95 (I): HA 3.609 3.609 3.638 -0.029 RESID 95 (I): C 176.351 176.351 177.600 -1.249 RESID 95 (I): CA 66.222 66.222 65.301 0.921 RESID 95 (I): CB 37.668 37.668 37.613 0.055 RESID 95 (I): H 8.974 8.974 8.350 0.624 RESID 96 (A): N 123.001 123.001 123.067 -0.066 RESID 96 (A): HA 4.026 4.026 3.900 0.126 RESID 96 (A): C 180.700 180.700 179.217 1.483 RESID 96 (A): CA 54.933 54.933 54.974 -0.042 RESID 96 (A): CB 16.970 16.970 18.140 -1.171 RESID 96 (A): H 7.974 7.974 7.551 0.423 RESID 97 (Y): N 118.224 118.224 119.924 -1.700 RESID 97 (Y): HA 4.197 4.197 4.055 0.142 RESID 97 (Y): C 176.278 176.278 177.348 -1.070 RESID 97 (Y): CA 61.456 61.456 60.111 1.345 RESID 97 (Y): CB 36.943 36.943 38.231 -1.288 RESID 97 (Y): H 8.089 8.089 7.907 0.182 RESID 98 (L): N 119.118 119.118 118.397 0.721 RESID 98 (L): HA 3.334 3.334 3.246 0.088 RESID 98 (L): C 179.188 179.188 178.950 0.238 RESID 98 (L): CA 57.650 57.650 57.611 0.039 RESID 98 (L): CB 41.645 41.645 41.289 0.356 RESID 98 (L): H 8.982 8.982 8.233 0.749 RESID 99 (K): N 123.889 123.889 117.082 6.807 RESID 99 (K): HA 2.549 2.549 3.410 -0.861 RESID 99 (K): C 176.653 176.653 178.048 -1.395 RESID 99 (K): CA 59.190 59.190 58.498 0.691 RESID 99 (K): CB 31.869 31.869 31.752 0.117 RESID 99 (K): H 8.945 8.945 7.713 1.232 RESID 100 (K): N 116.726 116.726 118.592 -1.866 RESID 100 (K): HA 3.976 3.976 4.056 -0.080 RESID 100 (K): C 178.363 178.363 177.067 1.296 RESID 100 (K): CA 57.655 57.655 57.963 -0.308 RESID 100 (K): CB 33.175 33.175 32.597 0.578 RESID 100 (K): H 6.724 6.724 7.305 -0.581 RESID 101 (A): N 119.416 119.416 117.530 1.886 RESID 101 (A): HA 3.795 3.795 4.587 -0.792 RESID 101 (A): C 179.576 179.576 179.467 0.109 RESID 101 (A): CA 54.401 54.401 53.490 0.911 RESID 101 (A): CB 18.353 18.353 19.328 -0.975 RESID 101 (A): H 8.539 8.539 7.499 1.040 RESID 102 (T): N 101.974 101.974 109.862 -7.888 RESID 102 (T): HA 4.157 4.157 3.925 0.232 RESID 102 (T): C 172.872 172.872 175.029 -2.157 RESID 102 (T): CA 61.954 61.954 64.479 -2.525 RESID 102 (T): CB 69.403 69.403 69.000 0.403 RESID 102 (T): H 7.810 7.810 8.234 -0.424 RESID 103 (N): N 118.372 118.372 116.771 1.601 RESID 103 (N): HA 4.767 4.767 4.833 -0.066 RESID 103 (N): C 173.663 173.663 174.809 -1.146 RESID 103 (N): CA 52.469 52.469 52.923 -0.454 RESID 103 (N): CB 41.376 41.376 38.534 2.842 RESID 103 (N): H 6.968 6.968 8.221 -1.253 N HA C CA CB H RESID 3 (V): 5.418 -0.345 -0.187 0.016 -0.188 0.240 RESID 4 (E): 1.620 -0.118 1.244 -0.082 -0.764 -0.338 RESID 5 (K): 2.817 -0.254 2.195 1.622 0.194 0.196 RESID 6 (G): 0.711 ----- -1.231 0.086 ----- 0.674 RESID 7 (K): 4.142 -1.039 -0.320 0.416 0.879 0.091 RESID 8 (K): -1.287 -0.273 1.860 1.439 0.293 -0.829 RESID 9 (I): 1.487 -0.395 -0.014 4.157 -0.765 0.102 RESID 10 (F): -1.618 -0.374 0.884 0.319 -0.283 0.876 RESID 11 (I): 3.689 -0.486 1.484 1.088 -0.239 0.420 RESID 12 (M): -0.404 -0.082 0.687 0.619 0.426 0.728 RESID 13 (K): -3.091 0.502 0.419 -0.713 1.310 0.752 RESID 14 (C): -1.074 0.784 2.016 -5.700 7.958 -0.335 RESID 15 (S): -3.397 -0.350 -1.725 -0.901 -0.806 -0.851 RESID 16 (Q): 1.524 -0.204 -0.307 -0.270 -0.192 0.335 RESID 17 (C): -1.855 -0.436 -3.029 -5.369 8.267 -1.082 RESID 18 (H): -4.919 -1.656 ----- -2.309 -0.472 -2.007 RESID 19 (T): -4.279 -0.434 0.198 -2.929 -0.303 -0.497 RESID 20 (V): -5.080 -0.944 -1.176 0.664 1.492 -0.831 RESID 21 (E): ----- -0.197 1.377 0.901 -1.495 ----- RESID 22 (K): -2.231 -0.939 0.028 -0.066 -1.613 0.029 RESID 23 (G): 4.338 ----- -0.011 -0.002 ----- 0.265 RESID 24 (G): -1.516 ----- -1.040 -0.844 ----- -0.147 RESID 25 (K): -2.317 -0.828 3.834 1.266 -2.515 -0.895 RESID 26 (H): 3.534 -0.840 0.501 -0.133 -2.185 -0.274 RESID 27 (K): 2.504 -0.342 -0.758 0.312 -4.181 -0.795 RESID 28 (T): ----- -0.192 -0.533 2.710 0.755 ----- RESID 29 (G): -1.756 ----- -2.147 -2.001 ----- 0.049 RESID 30 (P): ----- -0.926 ----- -1.510 -2.385 ----- RESID 31 (N): ----- -0.597 0.170 1.181 1.536 2.478 RESID 32 (L): 5.369 0.010 -0.554 -2.324 1.928 0.116 RESID 33 (H): -0.086 -0.609 0.892 2.624 -0.231 -0.375 RESID 34 (G): -0.171 ----- -0.872 0.108 ----- 0.359 RESID 35 (L): -2.413 -0.574 0.194 0.430 1.475 -0.704 RESID 36 (F): -2.034 -0.905 -0.698 0.787 -3.350 0.850 RESID 37 (G): 1.187 ----- -0.008 -0.748 ----- 0.164 RESID 38 (R): 5.752 -0.268 -0.065 1.528 -0.323 0.758 RESID 39 (K): 1.961 0.780 -3.921 -0.510 0.179 -0.328 RESID 40 (T): 2.419 -0.291 0.552 1.929 -2.115 -0.436 RESID 41 (G): 2.713 ----- 0.391 -0.154 ----- 0.781 RESID 42 (Q): 3.488 0.032 0.545 -0.642 -0.891 0.093 RESID 43 (A): 0.014 -0.075 -2.331 -1.075 -0.056 0.051 RESID 44 (P): ----- 0.193 0.892 -1.380 -0.312 ----- RESID 45 (G): 9.853 ----- 0.992 0.508 ----- 0.641 RESID 46 (Y): 1.719 -0.601 -0.106 0.892 -1.648 0.168 RESID 50 (A): 0.082 -0.572 0.452 1.593 -1.610 -0.200 RESID 51 (A): ----- 0.129 0.229 -0.971 0.021 ----- RESID 52 (N): 2.990 -0.051 -0.912 -0.305 1.251 -0.441 RESID 53 (K): 1.811 -0.496 0.848 -0.229 -0.795 0.100 RESID 54 (N): 0.186 -0.222 -1.040 -0.465 -0.581 0.982 RESID 55 (K): 1.619 -0.017 -0.062 0.866 -0.405 0.154 RESID 56 (G): ----- ----- ----- 0.373 ----- ----- RESID 57 (I): ----- -0.293 -0.574 -0.250 -2.277 ----- RESID 58 (I): 0.230 -0.054 1.822 -1.570 -0.005 -0.042 RESID 59 (W): 9.479 0.455 -0.269 -0.328 1.409 0.906 RESID 60 (G): 0.683 ----- -1.662 -1.113 ----- -0.800 RESID 61 (E): 2.069 -0.445 0.483 3.263 -0.672 0.799 RESID 62 (D): 0.813 -0.447 2.061 2.443 -1.520 0.088 RESID 63 (T): 0.691 -0.188 2.039 -0.770 -1.040 0.804 RESID 64 (L): -2.287 0.045 -0.302 0.461 0.769 0.716 RESID 65 (M): 0.190 -0.228 0.573 -0.807 -1.118 -0.495 RESID 66 (E): -2.009 -0.067 0.254 -0.115 0.647 -1.123 RESID 67 (Y): -1.906 -0.644 -1.079 -1.386 1.357 0.312 RESID 68 (L): -7.665 -0.838 -1.999 -1.423 -0.175 -0.258 RESID 69 (E): -0.960 -0.216 0.304 -0.642 -0.981 -1.123 RESID 70 (N): -6.499 -1.325 -0.715 0.330 -2.103 -1.561 RESID 71 (P): ----- -0.474 -1.415 0.460 -1.887 ----- RESID 72 (K): -1.615 -0.765 -0.585 -0.927 0.189 -1.265 RESID 73 (K): -1.073 -0.513 -1.873 -0.921 -0.023 -0.592 RESID 74 (Y): -1.763 -0.138 0.374 -0.023 -0.421 -0.285 RESID 75 (I): -3.630 -0.501 5.822 1.460 -0.125 0.049 RESID 76 (P): ----- -0.559 1.750 2.075 0.969 ----- RESID 77 (G): -0.636 ----- 2.361 -1.274 ----- 0.363 RESID 78 (T): 0.597 -0.564 -1.088 2.028 -2.954 0.025 RESID 79 (K): ----- -0.166 -0.847 0.013 -0.409 ----- RESID 80 (M): 1.473 -1.514 -3.363 0.896 -4.234 -0.231 RESID 81 (I): 0.754 -0.799 -1.998 -1.077 -0.813 -0.564 RESID 82 (F): -4.340 -0.417 -0.124 -1.000 -1.210 -1.367 RESID 83 (V): 0.275 -0.602 -1.040 0.834 -0.639 0.085 RESID 84 (G): ----- ----- -0.845 -1.990 ----- ----- RESID 85 (I): -2.860 -0.258 -1.203 -1.574 2.046 -0.741 RESID 86 (K): 1.055 -0.107 1.137 0.649 -0.189 -0.108 RESID 87 (K): 0.863 -0.156 0.031 1.585 -0.765 0.245 RESID 88 (K): 4.861 -0.654 -0.401 1.255 -0.430 0.343 RESID 89 (E): -2.978 -0.170 -0.705 0.315 0.364 0.554 RESID 90 (E): -2.997 0.117 -0.573 -1.082 0.682 -2.242 RESID 91 (R): -1.762 -0.172 -1.022 1.329 0.990 -0.275 RESID 92 (A): -2.049 -0.103 1.700 0.103 -0.815 0.478 RESID 93 (D): 1.883 -0.281 -0.878 0.333 -1.158 0.233 RESID 94 (L): -1.012 0.112 -0.563 0.261 -0.535 -0.223 RESID 95 (I): 2.045 -0.029 -1.249 0.921 0.055 0.624 RESID 96 (A): -0.066 0.126 1.483 -0.042 -1.171 0.423 RESID 97 (Y): -1.700 0.142 -1.070 1.345 -1.288 0.182 RESID 98 (L): 0.721 0.088 0.238 0.039 0.356 0.749 RESID 99 (K): 6.807 -0.861 -1.395 0.691 0.117 1.232 RESID 100 (K): -1.866 -0.080 1.296 -0.308 0.578 -0.581 RESID 101 (A): 1.886 -0.792 0.109 0.911 -0.975 1.040 RESID 102 (T): -7.888 0.232 -2.157 -2.525 0.403 -0.424 RESID 103 (N): 1.601 -0.066 -1.146 -0.454 2.842 -1.253 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 87 Average Difference: -0.186 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.664 ppm Count: 111 Average Difference: 0.346 +/- 0.569 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 96 Average Difference: 0.088 +/- 1.438 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 99 Average Difference: 0.004 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 87 Average Difference: 0.229 +/- 1.819 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 88 Average Difference: 0.035 +/- 0.754 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.371 3.320 RESID 2 (D): HA 4.775 4.775 4.971 -0.196 RESID 2 (D): C 175.662 175.662 175.606 0.056 RESID 2 (D): CA 52.772 52.772 52.633 0.139 RESID 2 (D): CB 42.313 42.313 43.072 -0.759 RESID 2 (D): H 9.541 9.541 8.642 0.899 RESID 3 (V): N 123.739 123.739 118.288 5.451 RESID 3 (V): HA 3.550 3.550 3.844 -0.294 RESID 3 (V): C 177.302 177.302 177.376 -0.074 RESID 3 (V): CA 65.946 65.946 65.609 0.337 RESID 3 (V): CB 31.965 31.965 32.130 -0.165 RESID 3 (V): H 8.569 8.569 8.322 0.247 RESID 4 (E): N 120.310 120.310 119.300 1.010 RESID 4 (E): HA 4.008 4.008 4.055 -0.047 RESID 4 (E): C 180.515 180.515 179.052 1.463 RESID 4 (E): CA 58.963 58.963 59.196 -0.233 RESID 4 (E): CB 28.479 28.479 29.457 -0.978 RESID 4 (E): H 8.083 8.083 8.274 -0.191 RESID 5 (K): N 121.058 121.058 118.865 2.193 RESID 5 (K): HA 3.899 3.899 4.127 -0.228 RESID 5 (K): C 180.515 180.515 179.065 1.450 RESID 5 (K): CA 59.459 59.459 57.866 1.593 RESID 5 (K): CB 32.454 32.454 31.999 0.455 RESID 5 (K): H 8.096 8.096 7.551 0.545 RESID 6 (G): N 107.193 107.193 107.551 -0.358 RESID 6 (G): C 174.012 174.012 175.942 -1.930 RESID 6 (G): CA 46.479 46.479 46.818 -0.339 RESID 6 (G): H 8.709 8.709 8.138 0.571 RESID 7 (K): N 124.124 124.124 120.962 3.162 RESID 7 (K): HA 2.160 2.160 3.179 -1.020 RESID 7 (K): C 177.457 177.457 178.691 -1.234 RESID 7 (K): CA 59.052 59.052 59.815 -0.763 RESID 7 (K): CB 32.105 32.105 31.881 0.224 RESID 7 (K): H 8.039 8.039 8.044 -0.005 RESID 8 (K): N 116.732 116.732 118.158 -1.426 RESID 8 (K): HA 3.815 3.815 4.053 -0.238 RESID 8 (K): C 179.228 179.228 178.997 0.231 RESID 8 (K): CA 59.322 59.322 58.939 0.383 RESID 8 (K): CB 31.815 31.815 31.797 0.019 RESID 8 (K): H 6.958 6.958 7.687 -0.729 RESID 9 (I): N 119.269 119.269 119.575 -0.306 RESID 9 (I): HA 3.719 3.719 3.905 -0.186 RESID 9 (I): C 177.006 177.006 177.898 -0.892 RESID 9 (I): CA 65.105 65.105 62.467 2.639 RESID 9 (I): CB 37.562 37.562 36.839 0.723 RESID 9 (I): H 7.681 7.681 7.426 0.255 RESID 10 (F): N 120.908 120.908 121.590 -0.682 RESID 10 (F): HA 3.973 3.973 4.367 -0.394 RESID 10 (F): C 178.820 178.820 178.791 0.029 RESID 10 (F): CA 62.164 62.164 61.467 0.697 RESID 10 (F): CB 39.377 39.377 39.419 -0.042 RESID 10 (F): H 8.635 8.635 7.785 0.850 RESID 11 (I): N 121.053 121.053 119.607 1.446 RESID 11 (I): HA 3.316 3.316 3.701 -0.385 RESID 11 (I): C 178.867 178.867 177.412 1.455 RESID 11 (I): CA 65.622 65.622 64.388 1.234 RESID 11 (I): CB 37.617 37.617 37.934 -0.317 RESID 11 (I): H 8.834 8.834 8.782 0.052 RESID 12 (M): N 117.328 117.328 120.633 -3.305 RESID 12 (M): HA 4.219 4.219 4.322 -0.103 RESID 12 (M): C 177.972 177.972 177.635 0.337 RESID 12 (M): CA 58.560 58.560 58.315 0.245 RESID 12 (M): CB 33.675 33.675 32.678 0.997 RESID 12 (M): H 8.047 8.047 7.842 0.205 RESID 13 (K): N 113.452 113.452 116.396 -2.944 RESID 13 (K): HA 4.935 4.935 4.497 0.438 RESID 13 (K): C 177.353 177.353 177.271 0.082 RESID 13 (K): CA 57.260 57.260 57.171 0.089 RESID 13 (K): CB 35.199 35.199 33.847 1.352 RESID 13 (K): H 9.016 9.016 8.002 1.014 RESID 14 (C): N 115.390 115.390 117.049 -1.659 RESID 14 (C): HA 5.296 5.296 4.557 0.739 RESID 14 (C): C 177.723 177.723 175.756 1.967 RESID 14 (C): CA 54.119 54.119 59.820 -5.701 RESID 14 (C): CB 36.784 36.784 28.680 8.104 RESID 14 (C): H 8.130 8.130 7.796 0.334 RESID 15 (S): N 114.347 114.347 116.526 -2.179 RESID 15 (S): HA 3.768 3.768 4.239 -0.471 RESID 15 (S): C 174.272 174.272 175.240 -0.968 RESID 15 (S): CA 60.587 60.587 60.493 0.094 RESID 15 (S): CB 62.483 62.483 63.133 -0.650 RESID 15 (S): H 7.297 7.297 7.939 -0.642 RESID 16 (Q): N 120.608 120.608 117.817 2.791 RESID 16 (Q): HA 3.909 3.909 4.190 -0.281 RESID 16 (Q): C 176.559 176.559 175.941 0.618 RESID 16 (Q): CA 57.938 57.938 57.688 0.250 RESID 16 (Q): CB 27.900 27.900 28.544 -0.644 RESID 16 (Q): H 8.879 8.879 8.295 0.584 RESID 17 (C): N 112.857 112.857 115.798 -2.941 RESID 17 (C): HA 4.084 4.084 4.745 -0.661 RESID 17 (C): C 171.419 171.419 175.635 -4.216 RESID 17 (C): CA 53.967 53.967 59.610 -5.643 RESID 17 (C): CB 38.172 38.172 29.776 8.396 RESID 17 (C): H 6.805 6.805 7.669 -0.864 RESID 18 (H): N 113.603 113.603 120.042 -6.439 RESID 18 (H): HA 3.622 3.622 5.047 -1.425 RESID 18 (H): CA 53.514 53.514 57.059 -3.545 RESID 18 (H): CB 31.916 31.916 30.966 0.950 RESID 18 (H): H 6.223 6.223 8.410 -2.187 RESID 19 (T): N 109.280 109.280 110.693 -1.413 RESID 19 (T): HA 4.413 4.413 4.999 -0.586 RESID 19 (T): C 174.026 174.026 173.942 0.084 RESID 19 (T): CA 58.557 58.557 60.057 -1.500 RESID 19 (T): CB 71.176 71.176 71.627 -0.451 RESID 19 (T): H 7.636 7.636 8.142 -0.506 RESID 20 (V): N 110.620 110.620 114.110 -3.490 RESID 20 (V): HA 3.765 3.765 4.906 -1.141 RESID 20 (V): C 173.470 173.470 174.968 -1.498 RESID 20 (V): CA 60.794 60.794 60.131 0.663 RESID 20 (V): CB 33.427 33.427 32.354 1.073 RESID 20 (V): H 7.675 7.675 8.487 -0.812 RESID 21 (E): HA 4.134 4.134 4.398 -0.264 RESID 21 (E): C 177.538 177.538 175.776 1.762 RESID 21 (E): CA 56.452 56.452 56.032 0.419 RESID 21 (E): CB 29.646 29.646 31.694 -2.048 RESID 22 (K): N 126.123 126.123 122.678 3.445 RESID 22 (K): HA 3.052 3.052 3.790 -0.738 RESID 22 (K): C 177.538 177.538 178.025 -0.487 RESID 22 (K): CA 57.749 57.749 56.879 0.870 RESID 22 (K): CB 30.941 30.941 32.649 -1.708 RESID 22 (K): H 8.717 8.717 8.395 0.322 RESID 23 (G): N 117.177 117.177 111.410 5.767 RESID 23 (G): C 174.531 174.531 174.239 0.292 RESID 23 (G): CA 44.906 44.906 44.905 0.001 RESID 23 (G): H 9.078 9.078 8.689 0.389 RESID 24 (G): N 107.042 107.042 109.767 -2.725 RESID 24 (G): C 172.234 172.234 173.316 -1.082 RESID 24 (G): CA 44.146 44.146 44.786 -0.640 RESID 24 (G): H 7.730 7.730 7.647 0.083 RESID 25 (K): N 118.452 118.452 121.686 -3.234 RESID 25 (K): HA 3.833 3.833 4.614 -0.781 RESID 25 (K): C 178.209 178.209 174.995 3.214 RESID 25 (K): CA 55.712 55.712 55.106 0.606 RESID 25 (K): CB 32.861 32.861 36.237 -3.376 RESID 25 (K): H 8.222 8.222 8.371 -0.149 RESID 26 (H): N 122.465 122.465 119.235 3.230 RESID 26 (H): HA 4.192 4.192 4.818 -0.626 RESID 26 (H): C 175.081 175.081 174.255 0.826 RESID 26 (H): CA 55.813 55.813 55.865 -0.052 RESID 26 (H): CB 30.173 30.173 30.136 0.037 RESID 26 (H): H 8.545 8.545 8.407 0.138 RESID 27 (K): N 126.571 126.571 124.671 1.900 RESID 27 (K): HA 4.370 4.370 4.560 -0.190 RESID 27 (K): C 175.781 175.781 175.980 -0.199 RESID 27 (K): CA 55.066 55.066 55.235 -0.169 RESID 27 (K): CB 30.731 30.731 33.322 -2.591 RESID 27 (K): H 7.439 7.439 8.215 -0.776 RESID 28 (T): HA 4.017 4.017 4.255 -0.238 RESID 28 (T): C 174.931 174.931 175.087 -0.156 RESID 28 (T): CA 67.083 67.083 64.471 2.612 RESID 28 (T): CB 69.766 69.766 68.849 0.917 RESID 29 (G): N 106.150 106.150 107.450 -1.300 RESID 29 (G): C 169.328 169.328 171.572 -2.244 RESID 29 (G): CA 40.882 40.882 42.535 -1.653 RESID 29 (G): H 7.548 7.548 7.378 0.171 RESID 30 (P): HA 3.590 3.590 4.770 -1.180 RESID 30 (P): CA 60.269 60.269 61.675 -1.407 RESID 30 (P): CB 31.020 31.020 33.649 -2.629 RESID 31 (N): HA 4.023 4.023 4.669 -0.646 RESID 31 (N): C 176.303 176.303 176.142 0.161 RESID 31 (N): CA 54.344 54.344 53.328 1.016 RESID 31 (N): CB 39.785 39.785 38.419 1.366 RESID 31 (N): H 10.198 10.198 8.157 2.041 RESID 32 (L): N 121.653 121.653 116.191 5.462 RESID 32 (L): HA 3.867 3.867 3.865 0.002 RESID 32 (L): C 174.533 174.533 174.841 -0.308 RESID 32 (L): CA 53.287 53.287 55.916 -2.629 RESID 32 (L): CB 42.520 42.520 40.584 1.936 RESID 32 (L): H 7.889 7.889 7.770 0.119 RESID 33 (H): N 119.860 119.860 117.836 2.024 RESID 33 (H): HA 3.707 3.707 4.294 -0.587 RESID 33 (H): C 176.992 176.992 176.268 0.724 RESID 33 (H): CA 60.491 60.491 58.504 1.987 RESID 33 (H): CB 28.223 28.223 30.218 -1.995 RESID 33 (H): H 7.445 7.445 7.137 0.308 RESID 34 (G): N 114.645 114.645 113.448 1.197 RESID 34 (G): C 174.473 174.473 174.747 -0.274 RESID 34 (G): CA 45.713 45.713 45.995 -0.281 RESID 34 (G): H 8.763 8.763 8.130 0.633 RESID 35 (L): N 117.774 117.774 119.737 -1.963 RESID 35 (L): HA 3.527 3.527 3.959 -0.432 RESID 35 (L): C 176.507 176.507 176.403 0.104 RESID 35 (L): CA 57.459 57.459 57.663 -0.204 RESID 35 (L): CB 43.808 43.808 42.498 1.310 RESID 35 (L): H 7.010 7.010 7.342 -0.332 RESID 36 (F): N 113.600 113.600 116.250 -2.650 RESID 36 (F): HA 3.848 3.848 4.660 -0.812 RESID 36 (F): C 176.553 176.553 177.052 -0.499 RESID 36 (F): CA 59.702 59.702 59.316 0.386 RESID 36 (F): CB 36.223 36.223 38.315 -2.092 RESID 36 (F): H 8.694 8.694 8.056 0.638 RESID 37 (G): N 112.857 112.857 113.481 -0.624 RESID 37 (G): C 173.382 173.382 173.464 -0.082 RESID 37 (G): CA 44.455 44.455 44.887 -0.432 RESID 37 (G): H 8.839 8.839 8.806 0.033 RESID 38 (R): N 124.035 124.035 119.278 4.757 RESID 38 (R): HA 4.449 4.449 4.791 -0.342 RESID 38 (R): C 174.415 174.415 174.986 -0.571 RESID 38 (R): CA 55.764 55.764 54.192 1.572 RESID 38 (R): CB 32.411 32.411 32.483 -0.072 RESID 38 (R): H 8.215 8.215 7.890 0.325 RESID 39 (K): N 123.290 123.290 121.475 1.815 RESID 39 (K): HA 4.847 4.847 4.197 0.650 RESID 39 (K): C 172.219 172.219 176.231 -4.012 RESID 39 (K): CA 55.199 55.199 56.077 -0.878 RESID 39 (K): CB 33.682 33.682 33.440 0.242 RESID 39 (K): H 8.147 8.147 8.529 -0.382 RESID 40 (T): N 113.158 113.158 113.488 -0.330 RESID 40 (T): HA 4.463 4.463 4.664 -0.201 RESID 40 (T): C 175.638 175.638 175.052 0.586 RESID 40 (T): CA 61.920 61.920 60.481 1.439 RESID 40 (T): CB 68.539 68.539 70.485 -1.946 RESID 40 (T): H 7.804 7.804 8.770 -0.966 RESID 41 (G): N 111.811 111.811 108.391 3.420 RESID 41 (G): C 174.720 174.720 174.362 0.358 RESID 41 (G): CA 46.409 46.409 46.424 -0.015 RESID 41 (G): H 9.040 9.040 8.650 0.390 RESID 42 (Q): N 117.180 117.180 115.224 1.956 RESID 42 (Q): HA 4.354 4.354 4.450 -0.096 RESID 42 (Q): C 175.152 175.152 175.273 -0.121 RESID 42 (Q): CA 54.615 54.615 54.981 -0.366 RESID 42 (Q): CB 28.977 28.977 30.786 -1.809 RESID 42 (Q): H 8.084 8.084 8.200 -0.116 RESID 43 (A): N 125.825 125.825 126.023 -0.198 RESID 43 (A): HA 4.536 4.536 4.821 -0.285 RESID 43 (A): C 175.308 175.308 176.753 -1.445 RESID 43 (A): CA 49.991 49.991 50.160 -0.169 RESID 43 (A): CB 18.488 18.488 19.165 -0.676 RESID 43 (A): H 8.063 8.063 7.950 0.113 RESID 44 (P): HA 4.356 4.356 4.194 0.162 RESID 44 (P): C 178.294 178.294 177.302 0.992 RESID 44 (P): CA 63.456 63.456 64.866 -1.410 RESID 44 (P): CB 31.514 31.514 32.013 -0.499 RESID 45 (G): N 112.024 112.024 102.474 9.550 RESID 45 (G): C 173.301 173.301 174.138 -0.837 RESID 45 (G): CA 45.350 45.350 44.038 1.312 RESID 45 (G): H 8.831 8.831 8.091 0.740 RESID 46 (Y): N 120.307 120.307 118.452 1.855 RESID 46 (Y): HA 4.192 4.192 4.786 -0.594 RESID 46 (Y): C 174.910 174.910 174.394 0.516 RESID 46 (Y): CA 57.515 57.515 58.165 -0.650 RESID 46 (Y): CB 39.539 39.539 41.505 -1.966 RESID 46 (Y): H 7.661 7.661 7.902 -0.241 RESID 50 (A): N 125.381 125.381 129.580 -4.199 RESID 50 (A): HA 4.166 4.166 4.446 -0.280 RESID 50 (A): C 178.430 178.430 178.327 0.103 RESID 50 (A): CA 53.813 53.813 53.509 0.304 RESID 50 (A): CB 17.942 17.942 19.171 -1.228 RESID 50 (A): H 8.507 8.507 8.630 -0.123 RESID 51 (A): HA 3.993 3.993 3.964 0.029 RESID 51 (A): C 178.634 178.634 178.560 0.074 RESID 51 (A): CA 53.932 53.932 54.701 -0.769 RESID 51 (A): CB 18.249 18.249 18.015 0.234 RESID 52 (N): N 117.178 117.178 117.152 0.026 RESID 52 (N): HA 4.329 4.329 4.386 -0.057 RESID 52 (N): C 176.255 176.255 177.326 -1.071 RESID 52 (N): CA 55.769 55.769 55.827 -0.058 RESID 52 (N): CB 39.253 39.253 38.451 0.802 RESID 52 (N): H 8.286 8.286 7.942 0.344 RESID 53 (K): N 120.164 120.164 115.554 4.610 RESID 53 (K): HA 3.728 3.728 4.092 -0.364 RESID 53 (K): C 177.676 177.676 176.534 1.142 RESID 53 (K): CA 58.402 58.402 58.000 0.402 RESID 53 (K): CB 32.296 32.296 31.812 0.484 RESID 53 (K): H 8.152 8.152 7.564 0.588 RESID 54 (N): N 116.286 116.286 116.897 -0.611 RESID 54 (N): HA 4.389 4.389 4.799 -0.410 RESID 54 (N): C 175.501 175.501 175.283 0.218 RESID 54 (N): CA 53.488 53.488 53.514 -0.026 RESID 54 (N): CB 38.101 38.101 39.022 -0.921 RESID 54 (N): H 8.553 8.553 7.633 0.920 RESID 55 (K): N 121.354 121.354 120.700 0.654 RESID 55 (K): HA 4.032 4.032 4.316 -0.284 RESID 55 (K): C 177.422 177.422 176.920 0.502 RESID 55 (K): CA 56.818 56.818 55.887 0.931 RESID 55 (K): CB 31.536 31.536 32.378 -0.842 RESID 55 (K): H 7.634 7.634 7.305 0.329 RESID 56 (G): CA 46.052 46.052 45.788 0.264 RESID 57 (I): HA 4.042 4.042 4.311 -0.269 RESID 57 (I): C 173.923 173.923 173.765 0.158 RESID 57 (I): CA 58.621 58.621 59.871 -1.250 RESID 57 (I): CB 38.366 38.366 40.736 -2.370 RESID 58 (I): N 121.053 121.053 120.205 0.848 RESID 58 (I): HA 4.082 4.082 4.255 -0.173 RESID 58 (I): C 177.495 177.495 174.247 3.248 RESID 58 (I): CA 58.867 58.867 59.674 -0.807 RESID 58 (I): CB 38.504 38.504 42.120 -3.616 RESID 58 (I): H 7.988 7.988 8.201 -0.213 RESID 59 (W): N 130.896 130.896 125.483 5.413 RESID 59 (W): HA 4.829 4.829 4.530 0.299 RESID 59 (W): C 175.793 175.793 175.611 0.182 RESID 59 (W): CA 57.229 57.229 56.731 0.498 RESID 59 (W): CB 29.908 29.908 29.345 0.563 RESID 59 (W): H 8.931 8.931 8.355 0.576 RESID 60 (G): N 111.218 111.218 110.542 0.676 RESID 60 (G): C 171.636 171.636 173.381 -1.745 RESID 60 (G): CA 44.214 44.214 44.951 -0.737 RESID 60 (G): H 7.839 7.839 8.612 -0.773 RESID 61 (E): N 120.606 120.606 118.734 1.872 RESID 61 (E): HA 3.858 3.858 4.128 -0.270 RESID 61 (E): C 177.011 177.011 177.924 -0.913 RESID 61 (E): CA 62.088 62.088 59.553 2.535 RESID 61 (E): CB 29.364 29.364 29.906 -0.542 RESID 61 (E): H 9.619 9.619 8.889 0.730 RESID 62 (D): N 114.943 114.943 116.222 -1.279 RESID 62 (D): HA 4.334 4.334 4.531 -0.197 RESID 62 (D): C 179.228 179.228 176.513 2.715 RESID 62 (D): CA 57.208 57.208 55.737 1.471 RESID 62 (D): CB 39.477 39.477 40.683 -1.206 RESID 62 (D): H 8.396 8.396 8.649 -0.253 RESID 63 (T): N 112.857 112.857 108.759 4.098 RESID 63 (T): HA 4.116 4.116 4.567 -0.451 RESID 63 (T): C 177.971 177.971 175.613 2.358 RESID 63 (T): CA 63.601 63.601 63.026 0.575 RESID 63 (T): CB 68.918 68.918 70.504 -1.586 RESID 63 (T): H 8.246 8.246 7.562 0.684 RESID 64 (L): N 121.355 121.355 124.142 -2.787 RESID 64 (L): HA 4.233 4.233 4.160 0.073 RESID 64 (L): C 178.628 178.628 178.618 0.010 RESID 64 (L): CA 58.314 58.314 58.719 -0.405 RESID 64 (L): CB 42.355 42.355 41.821 0.534 RESID 64 (L): H 8.809 8.809 8.850 -0.041 RESID 65 (M): N 118.519 118.519 117.509 1.010 RESID 65 (M): HA 3.896 3.896 4.076 -0.180 RESID 65 (M): C 177.782 177.782 176.747 1.035 RESID 65 (M): CA 57.910 57.910 59.260 -1.350 RESID 65 (M): CB 31.019 31.019 32.510 -1.491 RESID 65 (M): H 7.934 7.934 7.768 0.166 RESID 66 (E): N 117.027 117.027 117.732 -0.705 RESID 66 (E): HA 3.958 3.958 4.016 -0.058 RESID 66 (E): C 178.928 178.928 178.360 0.568 RESID 66 (E): CA 58.103 58.103 57.744 0.359 RESID 66 (E): CB 29.676 29.676 28.900 0.776 RESID 66 (E): H 6.795 6.795 7.757 -0.962 RESID 67 (Y): N 120.608 120.608 122.701 -2.093 RESID 67 (Y): HA 3.501 3.501 3.849 -0.348 RESID 67 (Y): C 176.312 176.312 177.288 -0.976 RESID 67 (Y): CA 59.911 59.911 61.230 -1.319 RESID 67 (Y): CB 40.118 40.118 38.785 1.333 RESID 67 (Y): H 8.170 8.170 8.110 0.060 RESID 68 (L): N 109.278 109.278 116.502 -7.224 RESID 68 (L): HA 2.986 2.986 3.808 -0.822 RESID 68 (L): C 176.652 176.652 178.370 -1.718 RESID 68 (L): CA 55.211 55.211 56.407 -1.196 RESID 68 (L): CB 41.188 41.188 41.233 -0.044 RESID 68 (L): H 8.108 8.108 8.518 -0.410 RESID 69 (E): N 119.118 119.118 119.897 -0.779 RESID 69 (E): HA 3.860 3.860 4.054 -0.194 RESID 69 (E): C 176.033 176.033 175.548 0.485 RESID 69 (E): CA 58.526 58.526 59.093 -0.567 RESID 69 (E): CB 29.549 29.549 30.490 -0.941 RESID 69 (E): H 6.783 6.783 7.912 -1.129 RESID 70 (N): N 105.553 105.553 111.648 -6.095 RESID 70 (N): HA 4.131 4.131 5.246 -1.115 RESID 70 (N): C 172.247 172.247 172.662 -0.415 RESID 70 (N): CA 51.365 51.365 51.206 0.160 RESID 70 (N): CB 36.797 36.797 38.682 -1.885 RESID 70 (N): H 6.092 6.092 7.611 -1.519 RESID 71 (P): HA 3.517 3.517 3.823 -0.306 RESID 71 (P): C 176.414 176.414 177.776 -1.362 RESID 71 (P): CA 65.672 65.672 65.354 0.318 RESID 71 (P): CB 29.935 29.935 31.959 -2.024 RESID 72 (K): N 113.454 113.454 115.737 -2.283 RESID 72 (K): HA 3.715 3.715 4.564 -0.849 RESID 72 (K): C 177.234 177.234 178.213 -0.979 RESID 72 (K): CA 57.046 57.046 57.604 -0.558 RESID 72 (K): CB 31.565 31.565 31.576 -0.011 RESID 72 (K): H 7.457 7.457 8.710 -1.253 RESID 73 (K): N 118.522 118.522 118.902 -0.380 RESID 73 (K): HA 3.790 3.790 4.175 -0.385 RESID 73 (K): C 176.890 176.890 177.184 -0.294 RESID 73 (K): CA 57.407 57.407 58.260 -0.853 RESID 73 (K): CB 32.899 32.899 32.501 0.398 RESID 73 (K): H 6.855 6.855 7.613 -0.758 RESID 74 (Y): N 118.674 118.674 117.622 1.052 RESID 74 (Y): HA 4.231 4.231 4.576 -0.345 RESID 74 (Y): C 175.794 175.794 174.789 1.005 RESID 74 (Y): CA 60.721 60.721 59.499 1.222 RESID 74 (Y): CB 39.536 39.536 41.980 -2.444 RESID 74 (Y): H 7.219 7.219 7.726 -0.507 RESID 75 (I): N 114.346 114.346 119.355 -5.009 RESID 75 (I): HA 4.067 4.067 4.601 -0.534 RESID 75 (I): C 179.773 179.773 174.041 5.732 RESID 75 (I): CA 58.474 58.474 58.656 -0.182 RESID 75 (I): CB 37.615 37.615 40.926 -3.311 RESID 75 (I): H 8.189 8.189 8.359 -0.170 RESID 76 (P): HA 4.477 4.477 4.841 -0.364 RESID 76 (P): C 178.583 178.583 177.576 1.007 RESID 76 (P): CA 64.021 64.021 63.992 0.029 RESID 76 (P): CB 31.137 31.137 32.023 -0.886 RESID 77 (G): N 108.831 108.831 108.376 0.455 RESID 77 (G): C 174.866 174.866 174.684 0.182 RESID 77 (G): CA 44.314 44.314 44.540 -0.226 RESID 77 (G): H 8.563 8.563 8.248 0.315 RESID 78 (T): N 115.541 115.541 115.622 -0.081 RESID 78 (T): HA 4.226 4.226 4.334 -0.108 RESID 78 (T): C 173.114 173.114 175.376 -2.262 RESID 78 (T): CA 61.759 61.759 62.429 -0.670 RESID 78 (T): CB 67.910 67.910 69.524 -1.614 RESID 78 (T): H 7.922 7.922 7.542 0.380 RESID 79 (K): HA 4.381 4.381 4.402 -0.021 RESID 79 (K): C 175.845 175.845 176.741 -0.896 RESID 79 (K): CA 55.526 55.526 55.900 -0.374 RESID 79 (K): CB 32.303 32.303 32.740 -0.438 RESID 80 (M): N 123.515 123.515 121.917 1.598 RESID 80 (M): HA 2.934 2.934 4.526 -1.592 RESID 80 (M): C 171.833 171.833 174.988 -3.155 RESID 80 (M): CA 55.863 55.863 55.508 0.355 RESID 80 (M): CB 27.552 27.552 32.518 -4.966 RESID 80 (M): H 7.384 7.384 7.541 -0.157 RESID 81 (I): N 130.146 130.146 128.816 1.330 RESID 81 (I): HA 3.485 3.485 4.228 -0.743 RESID 81 (I): C 173.220 173.220 175.233 -2.013 RESID 81 (I): CA 59.285 59.285 60.831 -1.546 RESID 81 (I): CB 34.612 34.612 35.254 -0.642 RESID 81 (I): H 7.856 7.856 8.592 -0.736 RESID 82 (F): N 123.143 123.143 127.656 -4.513 RESID 82 (F): HA 4.327 4.327 4.871 -0.544 RESID 82 (F): C 174.333 174.333 173.918 0.415 RESID 82 (F): CA 56.578 56.578 57.160 -0.582 RESID 82 (F): CB 40.644 40.644 43.113 -2.469 RESID 82 (F): H 6.529 6.529 8.048 -1.519 RESID 83 (V): N 125.079 125.079 124.120 0.959 RESID 83 (V): HA 3.286 3.286 4.052 -0.766 RESID 83 (V): C 174.444 174.444 175.956 -1.512 RESID 83 (V): CA 64.273 64.273 63.402 0.871 RESID 83 (V): CB 31.352 31.352 32.135 -0.783 RESID 83 (V): H 7.739 7.739 8.070 -0.331 RESID 84 (G): C 172.113 172.113 172.992 -0.879 RESID 84 (G): CA 42.836 42.836 44.581 -1.746 RESID 85 (I): N 120.758 120.758 122.386 -1.628 RESID 85 (I): HA 4.136 4.136 4.285 -0.149 RESID 85 (I): C 175.103 175.103 176.828 -1.725 RESID 85 (I): CA 59.390 59.390 61.603 -2.213 RESID 85 (I): CB 39.528 39.528 37.711 1.817 RESID 85 (I): H 8.327 8.327 8.934 -0.607 RESID 86 (K): N 127.466 127.466 127.618 -0.152 RESID 86 (K): HA 3.972 3.972 4.020 -0.048 RESID 86 (K): C 178.442 178.442 176.616 1.826 RESID 86 (K): CA 58.619 58.619 58.830 -0.211 RESID 86 (K): CB 32.343 32.343 32.500 -0.157 RESID 86 (K): H 8.518 8.518 8.846 -0.328 RESID 87 (K): N 120.309 120.309 118.332 1.977 RESID 87 (K): HA 4.247 4.247 4.559 -0.312 RESID 87 (K): C 177.569 177.569 176.595 0.974 RESID 87 (K): CA 56.865 56.865 54.950 1.915 RESID 87 (K): CB 32.531 32.531 34.229 -1.698 RESID 87 (K): H 8.368 8.368 7.908 0.460 RESID 88 (K): N 129.999 129.999 125.145 4.854 RESID 88 (K): HA 3.562 3.562 3.978 -0.416 RESID 88 (K): C 177.664 177.664 177.891 -0.227 RESID 88 (K): CA 60.314 60.314 58.996 1.318 RESID 88 (K): CB 32.083 32.083 32.021 0.062 RESID 88 (K): H 9.151 9.151 8.990 0.161 RESID 89 (E): N 117.925 117.925 120.488 -2.563 RESID 89 (E): HA 3.899 3.899 3.973 -0.074 RESID 89 (E): C 177.911 177.911 178.602 -0.691 RESID 89 (E): CA 59.760 59.760 59.828 -0.068 RESID 89 (E): CB 28.814 28.814 29.172 -0.358 RESID 89 (E): H 9.462 9.462 8.872 0.590 RESID 90 (E): N 116.437 116.437 118.249 -1.812 RESID 90 (E): HA 4.198 4.198 4.112 0.086 RESID 90 (E): C 178.730 178.730 179.177 -0.447 RESID 90 (E): CA 58.277 58.277 58.745 -0.468 RESID 90 (E): CB 29.990 29.990 29.712 0.279 RESID 90 (E): H 6.347 6.347 7.674 -1.327 RESID 91 (R): N 117.405 117.405 118.979 -1.574 RESID 91 (R): HA 3.740 3.740 3.925 -0.185 RESID 91 (R): C 177.430 177.430 178.521 -1.091 RESID 91 (R): CA 61.182 61.182 59.803 1.379 RESID 91 (R): CB 31.106 31.106 30.048 1.058 RESID 91 (R): H 7.423 7.423 7.717 -0.294 RESID 92 (A): N 120.161 120.161 119.935 0.226 RESID 92 (A): HA 3.970 3.970 4.136 -0.166 RESID 92 (A): C 181.044 181.044 178.474 2.570 RESID 92 (A): CA 55.281 55.281 54.783 0.498 RESID 92 (A): CB 17.539 17.539 18.569 -1.030 RESID 92 (A): H 8.668 8.668 8.089 0.579 RESID 93 (D): N 122.101 122.101 119.243 2.858 RESID 93 (D): HA 4.208 4.208 4.572 -0.364 RESID 93 (D): C 177.634 177.634 178.357 -0.723 RESID 93 (D): CA 58.147 58.147 56.914 1.233 RESID 93 (D): CB 39.552 39.552 41.233 -1.681 RESID 93 (D): H 8.153 8.153 7.555 0.598 RESID 94 (L): N 121.208 121.208 122.961 -1.753 RESID 94 (L): HA 4.205 4.205 4.085 0.120 RESID 94 (L): C 178.395 178.395 178.925 -0.530 RESID 94 (L): CA 58.295 58.295 58.182 0.113 RESID 94 (L): CB 41.711 41.711 42.291 -0.580 RESID 94 (L): H 8.183 8.183 8.275 -0.092 RESID 95 (I): N 120.159 120.159 117.497 2.662 RESID 95 (I): HA 3.609 3.609 3.677 -0.068 RESID 95 (I): C 176.351 176.351 177.381 -1.030 RESID 95 (I): CA 66.222 66.222 65.056 1.166 RESID 95 (I): CB 37.668 37.668 37.487 0.181 RESID 95 (I): H 8.974 8.974 8.459 0.515 RESID 96 (A): N 123.001 123.001 123.188 -0.187 RESID 96 (A): HA 4.026 4.026 4.001 0.025 RESID 96 (A): C 180.700 180.700 179.451 1.249 RESID 96 (A): CA 54.933 54.933 54.999 -0.066 RESID 96 (A): CB 16.970 16.970 17.827 -0.857 RESID 96 (A): H 7.974 7.974 7.361 0.613 RESID 97 (Y): N 118.224 118.224 120.003 -1.779 RESID 97 (Y): HA 4.197 4.197 4.108 0.089 RESID 97 (Y): C 176.278 176.278 177.212 -0.934 RESID 97 (Y): CA 61.456 61.456 59.553 1.903 RESID 97 (Y): CB 36.943 36.943 38.206 -1.263 RESID 97 (Y): H 8.089 8.089 7.774 0.315 RESID 98 (L): N 119.118 119.118 118.963 0.155 RESID 98 (L): HA 3.334 3.334 3.222 0.112 RESID 98 (L): C 179.188 179.188 178.852 0.336 RESID 98 (L): CA 57.650 57.650 57.924 -0.274 RESID 98 (L): CB 41.645 41.645 41.288 0.357 RESID 98 (L): H 8.982 8.982 8.248 0.734 RESID 99 (K): N 123.889 123.889 118.963 4.926 RESID 99 (K): HA 2.549 2.549 3.013 -0.464 RESID 99 (K): C 176.653 176.653 178.753 -2.100 RESID 99 (K): CA 59.190 59.190 59.457 -0.267 RESID 99 (K): CB 31.869 31.869 31.626 0.243 RESID 99 (K): H 8.945 8.945 7.893 1.052 RESID 100 (K): N 116.726 116.726 117.977 -1.251 RESID 100 (K): HA 3.976 3.976 3.935 0.041 RESID 100 (K): C 178.363 178.363 177.573 0.790 RESID 100 (K): CA 57.655 57.655 58.377 -0.722 RESID 100 (K): CB 33.175 33.175 32.231 0.944 RESID 100 (K): H 6.724 6.724 7.330 -0.606 RESID 101 (A): N 119.416 119.416 117.807 1.609 RESID 101 (A): HA 3.795 3.795 4.306 -0.511 RESID 101 (A): C 179.576 179.576 179.841 -0.265 RESID 101 (A): CA 54.401 54.401 54.329 0.072 RESID 101 (A): CB 18.353 18.353 19.082 -0.730 RESID 101 (A): H 8.539 8.539 7.807 0.732 RESID 102 (T): N 101.974 101.974 109.499 -7.525 RESID 102 (T): HA 4.157 4.157 3.590 0.567 RESID 102 (T): C 172.872 172.872 175.523 -2.651 RESID 102 (T): CA 61.954 61.954 63.260 -1.306 RESID 102 (T): CB 69.403 69.403 68.968 0.436 RESID 102 (T): H 7.810 7.810 7.841 -0.031 RESID 103 (N): N 118.372 118.372 118.293 0.079 RESID 103 (N): HA 4.767 4.767 4.677 0.090 RESID 103 (N): C 173.663 173.663 175.530 -1.867 RESID 103 (N): CA 52.469 52.469 53.160 -0.690 RESID 103 (N): CB 41.376 41.376 38.126 3.250 RESID 103 (N): H 6.968 6.968 7.553 -0.585 N HA C CA CB H RESID 3 (V): 5.451 -0.294 -0.074 0.337 -0.165 0.247 RESID 4 (E): 1.010 -0.047 1.463 -0.233 -0.978 -0.191 RESID 5 (K): 2.193 -0.228 1.450 1.593 0.455 0.545 RESID 6 (G): -0.358 ----- -1.930 -0.339 ----- 0.571 RESID 7 (K): 3.162 -1.020 -1.234 -0.763 0.224 -0.005 RESID 8 (K): -1.426 -0.238 0.231 0.383 0.019 -0.729 RESID 9 (I): -0.306 -0.186 -0.892 2.639 0.723 0.255 RESID 10 (F): -0.682 -0.394 0.029 0.697 -0.042 0.850 RESID 11 (I): 1.446 -0.385 1.455 1.234 -0.317 0.052 RESID 12 (M): -3.305 -0.103 0.337 0.245 0.997 0.205 RESID 13 (K): -2.944 0.438 0.082 0.089 1.352 1.014 RESID 14 (C): -1.659 0.739 1.967 -5.701 8.104 0.334 RESID 15 (S): -2.179 -0.471 -0.968 0.094 -0.650 -0.642 RESID 16 (Q): 2.791 -0.281 0.618 0.250 -0.644 0.584 RESID 17 (C): -2.941 -0.661 -4.216 -5.643 8.396 -0.864 RESID 18 (H): -6.439 -1.425 ----- -3.545 0.950 -2.187 RESID 19 (T): -1.413 -0.586 0.084 -1.500 -0.451 -0.506 RESID 20 (V): -3.490 -1.141 -1.498 0.663 1.073 -0.812 RESID 21 (E): ----- -0.264 1.762 0.419 -2.048 ----- RESID 22 (K): 3.445 -0.738 -0.487 0.870 -1.708 0.322 RESID 23 (G): 5.767 ----- 0.292 0.001 ----- 0.389 RESID 24 (G): -2.725 ----- -1.082 -0.640 ----- 0.083 RESID 25 (K): -3.234 -0.781 3.214 0.606 -3.376 -0.149 RESID 26 (H): 3.230 -0.626 0.826 -0.052 0.037 0.138 RESID 27 (K): 1.900 -0.190 -0.199 -0.169 -2.591 -0.776 RESID 28 (T): ----- -0.238 -0.156 2.612 0.917 ----- RESID 29 (G): -1.300 ----- -2.244 -1.653 ----- 0.171 RESID 30 (P): ----- -1.180 ----- -1.407 -2.629 ----- RESID 31 (N): ----- -0.646 0.161 1.016 1.366 2.041 RESID 32 (L): 5.462 0.002 -0.308 -2.629 1.936 0.119 RESID 33 (H): 2.024 -0.587 0.724 1.987 -1.995 0.308 RESID 34 (G): 1.197 ----- -0.274 -0.281 ----- 0.633 RESID 35 (L): -1.963 -0.432 0.104 -0.204 1.310 -0.332 RESID 36 (F): -2.650 -0.812 -0.499 0.386 -2.092 0.638 RESID 37 (G): -0.624 ----- -0.082 -0.432 ----- 0.033 RESID 38 (R): 4.757 -0.342 -0.571 1.572 -0.072 0.325 RESID 39 (K): 1.815 0.650 -4.012 -0.878 0.242 -0.382 RESID 40 (T): -0.330 -0.201 0.586 1.439 -1.946 -0.966 RESID 41 (G): 3.420 ----- 0.358 -0.015 ----- 0.390 RESID 42 (Q): 1.956 -0.096 -0.121 -0.366 -1.809 -0.116 RESID 43 (A): -0.198 -0.285 -1.445 -0.169 -0.676 0.113 RESID 44 (P): ----- 0.162 0.992 -1.410 -0.499 ----- RESID 45 (G): 9.550 ----- -0.837 1.312 ----- 0.740 RESID 46 (Y): 1.855 -0.594 0.516 -0.650 -1.966 -0.241 RESID 50 (A): -4.199 -0.280 0.103 0.304 -1.228 -0.123 RESID 51 (A): ----- 0.029 0.074 -0.769 0.234 ----- RESID 52 (N): 0.026 -0.057 -1.071 -0.058 0.802 0.344 RESID 53 (K): 4.610 -0.364 1.142 0.402 0.484 0.588 RESID 54 (N): -0.611 -0.410 0.218 -0.026 -0.921 0.920 RESID 55 (K): 0.654 -0.284 0.502 0.931 -0.842 0.329 RESID 56 (G): ----- ----- ----- 0.264 ----- ----- RESID 57 (I): ----- -0.269 0.158 -1.250 -2.370 ----- RESID 58 (I): 0.848 -0.173 3.248 -0.807 -3.616 -0.213 RESID 59 (W): 5.413 0.299 0.182 0.498 0.563 0.576 RESID 60 (G): 0.676 ----- -1.745 -0.737 ----- -0.773 RESID 61 (E): 1.872 -0.270 -0.913 2.535 -0.542 0.730 RESID 62 (D): -1.279 -0.197 2.715 1.471 -1.206 -0.253 RESID 63 (T): 4.098 -0.451 2.358 0.575 -1.586 0.684 RESID 64 (L): -2.787 0.073 0.010 -0.405 0.534 -0.041 RESID 65 (M): 1.010 -0.180 1.035 -1.350 -1.491 0.166 RESID 66 (E): -0.705 -0.058 0.568 0.359 0.776 -0.962 RESID 67 (Y): -2.093 -0.348 -0.976 -1.319 1.333 0.060 RESID 68 (L): -7.224 -0.822 -1.718 -1.196 -0.044 -0.410 RESID 69 (E): -0.779 -0.194 0.485 -0.567 -0.941 -1.129 RESID 70 (N): -6.095 -1.115 -0.415 0.160 -1.885 -1.519 RESID 71 (P): ----- -0.306 -1.362 0.318 -2.024 ----- RESID 72 (K): -2.283 -0.849 -0.979 -0.558 -0.011 -1.253 RESID 73 (K): -0.380 -0.385 -0.294 -0.853 0.398 -0.758 RESID 74 (Y): 1.052 -0.345 1.005 1.222 -2.444 -0.507 RESID 75 (I): -5.009 -0.534 5.732 -0.182 -3.311 -0.170 RESID 76 (P): ----- -0.364 1.007 0.029 -0.886 ----- RESID 77 (G): 0.455 ----- 0.182 -0.226 ----- 0.315 RESID 78 (T): -0.081 -0.108 -2.262 -0.670 -1.614 0.380 RESID 79 (K): ----- -0.021 -0.896 -0.374 -0.438 ----- RESID 80 (M): 1.598 -1.592 -3.155 0.355 -4.966 -0.157 RESID 81 (I): 1.330 -0.743 -2.013 -1.546 -0.642 -0.736 RESID 82 (F): -4.513 -0.544 0.415 -0.582 -2.469 -1.519 RESID 83 (V): 0.959 -0.766 -1.512 0.871 -0.783 -0.331 RESID 84 (G): ----- ----- -0.879 -1.746 ----- ----- RESID 85 (I): -1.628 -0.149 -1.725 -2.213 1.817 -0.607 RESID 86 (K): -0.152 -0.048 1.826 -0.211 -0.157 -0.328 RESID 87 (K): 1.977 -0.312 0.974 1.915 -1.698 0.460 RESID 88 (K): 4.854 -0.416 -0.227 1.318 0.062 0.161 RESID 89 (E): -2.563 -0.074 -0.691 -0.068 -0.358 0.590 RESID 90 (E): -1.812 0.086 -0.447 -0.468 0.279 -1.327 RESID 91 (R): -1.574 -0.185 -1.091 1.379 1.058 -0.294 RESID 92 (A): 0.226 -0.166 2.570 0.498 -1.030 0.579 RESID 93 (D): 2.858 -0.364 -0.723 1.233 -1.681 0.598 RESID 94 (L): -1.753 0.120 -0.530 0.113 -0.580 -0.092 RESID 95 (I): 2.662 -0.068 -1.030 1.166 0.181 0.515 RESID 96 (A): -0.187 0.025 1.249 -0.066 -0.857 0.613 RESID 97 (Y): -1.779 0.089 -0.934 1.903 -1.263 0.315 RESID 98 (L): 0.155 0.112 0.336 -0.274 0.357 0.734 RESID 99 (K): 4.926 -0.464 -2.100 -0.267 0.243 1.052 RESID 100 (K): -1.251 0.041 0.790 -0.722 0.944 -0.606 RESID 101 (A): 1.609 -0.511 -0.265 0.072 -0.730 0.732 RESID 102 (T): -7.525 0.567 -2.651 -1.306 0.436 -0.031 RESID 103 (N): 0.079 0.090 -1.867 -0.690 3.250 -0.585 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 87 Average Difference: -0.130 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.641 ppm Count: 111 Average Difference: 0.312 +/- 0.562 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 96 Average Difference: 0.119 +/- 1.493 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 99 Average Difference: 0.098 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.931 ppm Count: 87 Average Difference: 0.347 +/- 1.911 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 88 Average Difference: 0.002 +/- 0.682 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 118.798 5.893 RESID 2 (D): HA 4.775 4.775 4.865 -0.090 RESID 2 (D): C 175.662 175.662 176.050 -0.388 RESID 2 (D): CA 52.772 52.772 52.871 -0.099 RESID 2 (D): CB 42.313 42.313 42.791 -0.478 RESID 2 (D): H 9.541 9.541 8.067 1.474 RESID 3 (V): N 123.739 123.739 118.177 5.562 RESID 3 (V): HA 3.550 3.550 3.969 -0.419 RESID 3 (V): C 177.302 177.302 177.437 -0.135 RESID 3 (V): CA 65.946 65.946 65.620 0.326 RESID 3 (V): CB 31.965 31.965 32.342 -0.376 RESID 3 (V): H 8.569 8.569 8.229 0.340 RESID 4 (E): N 120.310 120.310 120.047 0.263 RESID 4 (E): HA 4.008 4.008 3.978 0.030 RESID 4 (E): C 180.515 180.515 179.076 1.439 RESID 4 (E): CA 58.963 58.963 59.504 -0.541 RESID 4 (E): CB 28.479 28.479 29.407 -0.928 RESID 4 (E): H 8.083 8.083 7.897 0.186 RESID 5 (K): N 121.058 121.058 117.835 3.223 RESID 5 (K): HA 3.899 3.899 4.107 -0.208 RESID 5 (K): C 180.515 180.515 178.695 1.820 RESID 5 (K): CA 59.459 59.459 58.048 1.411 RESID 5 (K): CB 32.454 32.454 31.987 0.467 RESID 5 (K): H 8.096 8.096 8.193 -0.097 RESID 6 (G): N 107.193 107.193 106.886 0.307 RESID 6 (G): C 174.012 174.012 175.613 -1.601 RESID 6 (G): CA 46.479 46.479 46.049 0.430 RESID 6 (G): H 8.709 8.709 7.779 0.930 RESID 7 (K): N 124.124 124.124 122.376 1.748 RESID 7 (K): HA 2.160 2.160 3.066 -0.906 RESID 7 (K): C 177.457 177.457 178.816 -1.359 RESID 7 (K): CA 59.052 59.052 59.635 -0.583 RESID 7 (K): CB 32.105 32.105 32.010 0.096 RESID 7 (K): H 8.039 8.039 7.973 0.066 RESID 8 (K): N 116.732 116.732 117.120 -0.388 RESID 8 (K): HA 3.815 3.815 4.091 -0.276 RESID 8 (K): C 179.228 179.228 179.214 0.014 RESID 8 (K): CA 59.322 59.322 58.324 0.998 RESID 8 (K): CB 31.815 31.815 31.880 -0.065 RESID 8 (K): H 6.958 6.958 7.530 -0.572 RESID 9 (I): N 119.269 119.269 119.919 -0.650 RESID 9 (I): HA 3.719 3.719 3.977 -0.258 RESID 9 (I): C 177.006 177.006 177.713 -0.707 RESID 9 (I): CA 65.105 65.105 62.281 2.824 RESID 9 (I): CB 37.562 37.562 37.020 0.542 RESID 9 (I): H 7.681 7.681 7.602 0.079 RESID 10 (F): N 120.908 120.908 122.548 -1.640 RESID 10 (F): HA 3.973 3.973 4.305 -0.332 RESID 10 (F): C 178.820 178.820 177.839 0.981 RESID 10 (F): CA 62.164 62.164 62.109 0.055 RESID 10 (F): CB 39.377 39.377 39.649 -0.272 RESID 10 (F): H 8.635 8.635 7.969 0.666 RESID 11 (I): N 121.053 121.053 117.826 3.227 RESID 11 (I): HA 3.316 3.316 3.798 -0.482 RESID 11 (I): C 178.867 178.867 177.426 1.441 RESID 11 (I): CA 65.622 65.622 64.093 1.529 RESID 11 (I): CB 37.617 37.617 37.873 -0.256 RESID 11 (I): H 8.834 8.834 8.755 0.079 RESID 12 (M): N 117.328 117.328 118.368 -1.040 RESID 12 (M): HA 4.219 4.219 4.341 -0.122 RESID 12 (M): C 177.972 177.972 177.174 0.798 RESID 12 (M): CA 58.560 58.560 57.349 1.211 RESID 12 (M): CB 33.675 33.675 33.193 0.482 RESID 12 (M): H 8.047 8.047 7.488 0.559 RESID 13 (K): N 113.452 113.452 115.938 -2.486 RESID 13 (K): HA 4.935 4.935 4.479 0.456 RESID 13 (K): C 177.353 177.353 177.027 0.326 RESID 13 (K): CA 57.260 57.260 57.847 -0.587 RESID 13 (K): CB 35.199 35.199 34.889 0.310 RESID 13 (K): H 9.016 9.016 8.252 0.764 RESID 14 (C): N 115.390 115.390 117.047 -1.657 RESID 14 (C): HA 5.296 5.296 4.588 0.708 RESID 14 (C): C 177.723 177.723 175.670 2.053 RESID 14 (C): CA 54.119 54.119 59.671 -5.552 RESID 14 (C): CB 36.784 36.784 29.627 7.157 RESID 14 (C): H 8.130 8.130 8.229 -0.099 RESID 15 (S): N 114.347 114.347 117.580 -3.233 RESID 15 (S): HA 3.768 3.768 3.890 -0.122 RESID 15 (S): C 174.272 174.272 175.948 -1.676 RESID 15 (S): CA 60.587 60.587 60.866 -0.279 RESID 15 (S): CB 62.483 62.483 63.149 -0.666 RESID 15 (S): H 7.297 7.297 7.985 -0.688 RESID 16 (Q): N 120.608 120.608 117.974 2.634 RESID 16 (Q): HA 3.909 3.909 4.139 -0.230 RESID 16 (Q): C 176.559 176.559 176.694 -0.135 RESID 16 (Q): CA 57.938 57.938 57.728 0.210 RESID 16 (Q): CB 27.900 27.900 28.497 -0.598 RESID 16 (Q): H 8.879 8.879 8.361 0.518 RESID 17 (C): N 112.857 112.857 115.559 -2.702 RESID 17 (C): HA 4.084 4.084 4.724 -0.640 RESID 17 (C): C 171.419 171.419 174.878 -3.459 RESID 17 (C): CA 53.967 53.967 59.545 -5.579 RESID 17 (C): CB 38.172 38.172 29.793 8.379 RESID 17 (C): H 6.805 6.805 7.913 -1.108 RESID 18 (H): N 113.603 113.603 119.044 -5.441 RESID 18 (H): HA 3.622 3.622 5.238 -1.616 RESID 18 (H): CA 53.514 53.514 56.741 -3.227 RESID 18 (H): CB 31.916 31.916 31.540 0.376 RESID 18 (H): H 6.223 6.223 8.283 -2.060 RESID 19 (T): N 109.280 109.280 114.975 -5.695 RESID 19 (T): HA 4.413 4.413 4.767 -0.354 RESID 19 (T): C 174.026 174.026 174.059 -0.033 RESID 19 (T): CA 58.557 58.557 61.512 -2.955 RESID 19 (T): CB 71.176 71.176 71.256 -0.080 RESID 19 (T): H 7.636 7.636 8.470 -0.834 RESID 20 (V): N 110.620 110.620 115.352 -4.732 RESID 20 (V): HA 3.765 3.765 4.735 -0.970 RESID 20 (V): C 173.470 173.470 175.172 -1.702 RESID 20 (V): CA 60.794 60.794 60.656 0.138 RESID 20 (V): CB 33.427 33.427 31.999 1.428 RESID 20 (V): H 7.675 7.675 8.366 -0.691 RESID 21 (E): HA 4.134 4.134 4.307 -0.173 RESID 21 (E): C 177.538 177.538 175.807 1.731 RESID 21 (E): CA 56.452 56.452 56.155 0.297 RESID 21 (E): CB 29.646 29.646 31.028 -1.382 RESID 22 (K): N 126.123 126.123 122.508 3.615 RESID 22 (K): HA 3.052 3.052 3.888 -0.836 RESID 22 (K): C 177.538 177.538 177.804 -0.266 RESID 22 (K): CA 57.749 57.749 56.561 1.188 RESID 22 (K): CB 30.941 30.941 32.592 -1.651 RESID 22 (K): H 8.717 8.717 8.415 0.302 RESID 23 (G): N 117.177 117.177 111.317 5.860 RESID 23 (G): C 174.531 174.531 174.510 0.021 RESID 23 (G): CA 44.906 44.906 44.990 -0.084 RESID 23 (G): H 9.078 9.078 8.730 0.348 RESID 24 (G): N 107.042 107.042 108.752 -1.710 RESID 24 (G): C 172.234 172.234 172.619 -0.385 RESID 24 (G): CA 44.146 44.146 44.697 -0.551 RESID 24 (G): H 7.730 7.730 7.568 0.162 RESID 25 (K): N 118.452 118.452 118.810 -0.358 RESID 25 (K): HA 3.833 3.833 4.478 -0.645 RESID 25 (K): C 178.209 178.209 174.499 3.710 RESID 25 (K): CA 55.712 55.712 55.035 0.677 RESID 25 (K): CB 32.861 32.861 35.582 -2.721 RESID 25 (K): H 8.222 8.222 8.407 -0.185 RESID 26 (H): N 122.465 122.465 123.195 -0.730 RESID 26 (H): HA 4.192 4.192 4.575 -0.383 RESID 26 (H): C 175.081 175.081 174.855 0.226 RESID 26 (H): CA 55.813 55.813 57.601 -1.788 RESID 26 (H): CB 30.173 30.173 30.259 -0.086 RESID 26 (H): H 8.545 8.545 8.566 -0.021 RESID 27 (K): N 126.571 126.571 126.458 0.113 RESID 27 (K): HA 4.370 4.370 4.616 -0.246 RESID 27 (K): C 175.781 175.781 176.139 -0.358 RESID 27 (K): CA 55.066 55.066 55.200 -0.133 RESID 27 (K): CB 30.731 30.731 33.306 -2.575 RESID 27 (K): H 7.439 7.439 7.718 -0.279 RESID 28 (T): HA 4.017 4.017 4.019 -0.002 RESID 28 (T): C 174.931 174.931 175.072 -0.141 RESID 28 (T): CA 67.083 67.083 64.377 2.706 RESID 28 (T): CB 69.766 69.766 68.852 0.914 RESID 29 (G): N 106.150 106.150 108.249 -2.099 RESID 29 (G): C 169.328 169.328 171.606 -2.278 RESID 29 (G): CA 40.882 40.882 42.823 -1.941 RESID 29 (G): H 7.548 7.548 7.433 0.115 RESID 30 (P): HA 3.590 3.590 4.691 -1.101 RESID 30 (P): CA 60.269 60.269 61.681 -1.412 RESID 30 (P): CB 31.020 31.020 33.940 -2.920 RESID 31 (N): HA 4.023 4.023 4.766 -0.743 RESID 31 (N): C 176.303 176.303 175.880 0.423 RESID 31 (N): CA 54.344 54.344 53.559 0.784 RESID 31 (N): CB 39.785 39.785 38.890 0.895 RESID 31 (N): H 10.198 10.198 8.247 1.951 RESID 32 (L): N 121.653 121.653 114.257 7.396 RESID 32 (L): HA 3.867 3.867 3.699 0.168 RESID 32 (L): C 174.533 174.533 175.083 -0.550 RESID 32 (L): CA 53.287 53.287 56.207 -2.920 RESID 32 (L): CB 42.520 42.520 41.308 1.212 RESID 32 (L): H 7.889 7.889 8.055 -0.166 RESID 33 (H): N 119.860 119.860 117.804 2.056 RESID 33 (H): HA 3.707 3.707 4.278 -0.571 RESID 33 (H): C 176.992 176.992 176.176 0.816 RESID 33 (H): CA 60.491 60.491 57.983 2.508 RESID 33 (H): CB 28.223 28.223 30.046 -1.823 RESID 33 (H): H 7.445 7.445 7.773 -0.328 RESID 34 (G): N 114.645 114.645 115.033 -0.388 RESID 34 (G): C 174.473 174.473 174.773 -0.300 RESID 34 (G): CA 45.713 45.713 46.142 -0.429 RESID 34 (G): H 8.763 8.763 8.312 0.451 RESID 35 (L): N 117.774 117.774 119.581 -1.807 RESID 35 (L): HA 3.527 3.527 4.009 -0.482 RESID 35 (L): C 176.507 176.507 176.201 0.306 RESID 35 (L): CA 57.459 57.459 57.356 0.103 RESID 35 (L): CB 43.808 43.808 42.401 1.407 RESID 35 (L): H 7.010 7.010 7.485 -0.475 RESID 36 (F): N 113.600 113.600 117.038 -3.438 RESID 36 (F): HA 3.848 3.848 4.693 -0.845 RESID 36 (F): C 176.553 176.553 176.951 -0.398 RESID 36 (F): CA 59.702 59.702 59.028 0.674 RESID 36 (F): CB 36.223 36.223 38.577 -2.354 RESID 36 (F): H 8.694 8.694 7.901 0.793 RESID 37 (G): N 112.857 112.857 114.158 -1.301 RESID 37 (G): C 173.382 173.382 173.494 -0.112 RESID 37 (G): CA 44.455 44.455 45.043 -0.588 RESID 37 (G): H 8.839 8.839 8.979 -0.140 RESID 38 (R): N 124.035 124.035 119.137 4.898 RESID 38 (R): HA 4.449 4.449 4.736 -0.287 RESID 38 (R): C 174.415 174.415 174.991 -0.576 RESID 38 (R): CA 55.764 55.764 54.370 1.394 RESID 38 (R): CB 32.411 32.411 32.306 0.105 RESID 38 (R): H 8.215 8.215 7.638 0.577 RESID 39 (K): N 123.290 123.290 121.575 1.715 RESID 39 (K): HA 4.847 4.847 4.230 0.617 RESID 39 (K): C 172.219 172.219 175.972 -3.753 RESID 39 (K): CA 55.199 55.199 55.223 -0.024 RESID 39 (K): CB 33.682 33.682 34.115 -0.433 RESID 39 (K): H 8.147 8.147 8.432 -0.285 RESID 40 (T): N 113.158 113.158 111.620 1.538 RESID 40 (T): HA 4.463 4.463 4.784 -0.321 RESID 40 (T): C 175.638 175.638 175.135 0.503 RESID 40 (T): CA 61.920 61.920 59.974 1.946 RESID 40 (T): CB 68.539 68.539 71.348 -2.809 RESID 40 (T): H 7.804 7.804 8.178 -0.374 RESID 41 (G): N 111.811 111.811 107.558 4.253 RESID 41 (G): C 174.720 174.720 174.531 0.189 RESID 41 (G): CA 46.409 46.409 46.271 0.138 RESID 41 (G): H 9.040 9.040 8.746 0.294 RESID 42 (Q): N 117.180 117.180 115.520 1.660 RESID 42 (Q): HA 4.354 4.354 4.520 -0.166 RESID 42 (Q): C 175.152 175.152 174.930 0.222 RESID 42 (Q): CA 54.615 54.615 55.415 -0.800 RESID 42 (Q): CB 28.977 28.977 30.033 -1.056 RESID 42 (Q): H 8.084 8.084 8.449 -0.365 RESID 43 (A): N 125.825 125.825 125.074 0.751 RESID 43 (A): HA 4.536 4.536 4.907 -0.371 RESID 43 (A): C 175.308 175.308 175.901 -0.593 RESID 43 (A): CA 49.991 49.991 49.614 0.378 RESID 43 (A): CB 18.488 18.488 19.270 -0.782 RESID 43 (A): H 8.063 8.063 8.064 -0.001 RESID 44 (P): HA 4.356 4.356 4.199 0.157 RESID 44 (P): C 178.294 178.294 177.724 0.570 RESID 44 (P): CA 63.456 63.456 64.709 -1.253 RESID 44 (P): CB 31.514 31.514 32.072 -0.558 RESID 45 (G): N 112.024 112.024 105.268 6.756 RESID 45 (G): C 173.301 173.301 174.116 -0.815 RESID 45 (G): CA 45.350 45.350 45.199 0.151 RESID 45 (G): H 8.831 8.831 8.073 0.758 RESID 46 (Y): N 120.307 120.307 117.907 2.400 RESID 46 (Y): HA 4.192 4.192 5.025 -0.833 RESID 46 (Y): C 174.910 174.910 174.420 0.490 RESID 46 (Y): CA 57.515 57.515 56.706 0.809 RESID 46 (Y): CB 39.539 39.539 41.604 -2.065 RESID 46 (Y): H 7.661 7.661 7.459 0.202 RESID 50 (A): N 125.381 125.381 130.170 -4.789 RESID 50 (A): HA 4.166 4.166 4.562 -0.396 RESID 50 (A): C 178.430 178.430 178.342 0.088 RESID 50 (A): CA 53.813 53.813 53.323 0.490 RESID 50 (A): CB 17.942 17.942 19.137 -1.195 RESID 50 (A): H 8.507 8.507 8.668 -0.161 RESID 51 (A): HA 3.993 3.993 3.929 0.064 RESID 51 (A): C 178.634 178.634 179.190 -0.556 RESID 51 (A): CA 53.932 53.932 55.002 -1.070 RESID 51 (A): CB 18.249 18.249 18.407 -0.158 RESID 52 (N): N 117.178 117.178 114.081 3.097 RESID 52 (N): HA 4.329 4.329 4.492 -0.163 RESID 52 (N): C 176.255 176.255 177.021 -0.766 RESID 52 (N): CA 55.769 55.769 55.612 0.157 RESID 52 (N): CB 39.253 39.253 38.268 0.985 RESID 52 (N): H 8.286 8.286 8.157 0.129 RESID 53 (K): N 120.164 120.164 119.951 0.213 RESID 53 (K): HA 3.728 3.728 4.231 -0.503 RESID 53 (K): C 177.676 177.676 177.639 0.037 RESID 53 (K): CA 58.402 58.402 58.645 -0.243 RESID 53 (K): CB 32.296 32.296 33.267 -0.971 RESID 53 (K): H 8.152 8.152 8.085 0.067 RESID 54 (N): N 116.286 116.286 118.623 -2.337 RESID 54 (N): HA 4.389 4.389 4.605 -0.216 RESID 54 (N): C 175.501 175.501 176.429 -0.928 RESID 54 (N): CA 53.488 53.488 54.726 -1.238 RESID 54 (N): CB 38.101 38.101 38.628 -0.527 RESID 54 (N): H 8.553 8.553 8.132 0.421 RESID 55 (K): N 121.354 121.354 119.481 1.873 RESID 55 (K): HA 4.032 4.032 4.086 -0.054 RESID 55 (K): C 177.422 177.422 177.575 -0.153 RESID 55 (K): CA 56.818 56.818 56.036 0.782 RESID 55 (K): CB 31.536 31.536 31.950 -0.414 RESID 55 (K): H 7.634 7.634 7.530 0.104 RESID 56 (G): CA 46.052 46.052 46.066 -0.014 RESID 57 (I): HA 4.042 4.042 4.528 -0.486 RESID 57 (I): C 173.923 173.923 174.691 -0.768 RESID 57 (I): CA 58.621 58.621 58.267 0.354 RESID 57 (I): CB 38.366 38.366 41.304 -2.938 RESID 58 (I): N 121.053 121.053 116.676 4.377 RESID 58 (I): HA 4.082 4.082 4.152 -0.070 RESID 58 (I): C 177.495 177.495 175.826 1.669 RESID 58 (I): CA 58.867 58.867 60.292 -1.425 RESID 58 (I): CB 38.504 38.504 38.985 -0.481 RESID 58 (I): H 7.988 7.988 8.066 -0.078 RESID 59 (W): N 130.896 130.896 121.692 9.204 RESID 59 (W): HA 4.829 4.829 4.442 0.387 RESID 59 (W): C 175.793 175.793 175.993 -0.200 RESID 59 (W): CA 57.229 57.229 57.416 -0.187 RESID 59 (W): CB 29.908 29.908 28.823 1.085 RESID 59 (W): H 8.931 8.931 8.292 0.639 RESID 60 (G): N 111.218 111.218 110.046 1.172 RESID 60 (G): C 171.636 171.636 173.449 -1.813 RESID 60 (G): CA 44.214 44.214 45.392 -1.178 RESID 60 (G): H 7.839 7.839 8.387 -0.548 RESID 61 (E): N 120.606 120.606 118.994 1.612 RESID 61 (E): HA 3.858 3.858 4.048 -0.190 RESID 61 (E): C 177.011 177.011 178.590 -1.579 RESID 61 (E): CA 62.088 62.088 59.910 2.178 RESID 61 (E): CB 29.364 29.364 29.842 -0.478 RESID 61 (E): H 9.619 9.619 8.866 0.753 RESID 62 (D): N 114.943 114.943 116.899 -1.956 RESID 62 (D): HA 4.334 4.334 4.578 -0.244 RESID 62 (D): C 179.228 179.228 178.113 1.115 RESID 62 (D): CA 57.208 57.208 57.140 0.068 RESID 62 (D): CB 39.477 39.477 40.685 -1.208 RESID 62 (D): H 8.396 8.396 8.627 -0.231 RESID 63 (T): N 112.857 112.857 112.548 0.309 RESID 63 (T): HA 4.116 4.116 4.206 -0.090 RESID 63 (T): C 177.971 177.971 176.303 1.668 RESID 63 (T): CA 63.601 63.601 65.341 -1.740 RESID 63 (T): CB 68.918 68.918 69.081 -0.163 RESID 63 (T): H 8.246 8.246 7.358 0.888 RESID 64 (L): N 121.355 121.355 122.992 -1.637 RESID 64 (L): HA 4.233 4.233 4.105 0.128 RESID 64 (L): C 178.628 178.628 178.996 -0.368 RESID 64 (L): CA 58.314 58.314 57.564 0.750 RESID 64 (L): CB 42.355 42.355 41.466 0.889 RESID 64 (L): H 8.809 8.809 8.499 0.310 RESID 65 (M): N 118.519 118.519 119.156 -0.637 RESID 65 (M): HA 3.896 3.896 4.177 -0.281 RESID 65 (M): C 177.782 177.782 177.375 0.407 RESID 65 (M): CA 57.910 57.910 58.112 -0.202 RESID 65 (M): CB 31.019 31.019 32.272 -1.253 RESID 65 (M): H 7.934 7.934 7.769 0.165 RESID 66 (E): N 117.027 117.027 119.569 -2.542 RESID 66 (E): HA 3.958 3.958 4.177 -0.219 RESID 66 (E): C 178.928 178.928 178.758 0.170 RESID 66 (E): CA 58.103 58.103 58.588 -0.485 RESID 66 (E): CB 29.676 29.676 29.211 0.465 RESID 66 (E): H 6.795 6.795 7.736 -0.941 RESID 67 (Y): N 120.608 120.608 121.973 -1.365 RESID 67 (Y): HA 3.501 3.501 4.222 -0.721 RESID 67 (Y): C 176.312 176.312 176.997 -0.685 RESID 67 (Y): CA 59.911 59.911 61.542 -1.631 RESID 67 (Y): CB 40.118 40.118 38.650 1.468 RESID 67 (Y): H 8.170 8.170 7.796 0.374 RESID 68 (L): N 109.278 109.278 116.785 -7.507 RESID 68 (L): HA 2.986 2.986 4.014 -1.028 RESID 68 (L): C 176.652 176.652 178.624 -1.972 RESID 68 (L): CA 55.211 55.211 56.551 -1.340 RESID 68 (L): CB 41.188 41.188 41.902 -0.714 RESID 68 (L): H 8.108 8.108 8.344 -0.236 RESID 69 (E): N 119.118 119.118 121.028 -1.910 RESID 69 (E): HA 3.860 3.860 4.358 -0.498 RESID 69 (E): C 176.033 176.033 176.107 -0.074 RESID 69 (E): CA 58.526 58.526 59.061 -0.535 RESID 69 (E): CB 29.549 29.549 30.741 -1.192 RESID 69 (E): H 6.783 6.783 8.037 -1.254 RESID 70 (N): N 105.553 105.553 111.394 -5.841 RESID 70 (N): HA 4.131 4.131 5.215 -1.084 RESID 70 (N): C 172.247 172.247 173.245 -0.998 RESID 70 (N): CA 51.365 51.365 51.441 -0.076 RESID 70 (N): CB 36.797 36.797 39.115 -2.318 RESID 70 (N): H 6.092 6.092 7.835 -1.743 RESID 71 (P): HA 3.517 3.517 4.180 -0.663 RESID 71 (P): C 176.414 176.414 177.919 -1.505 RESID 71 (P): CA 65.672 65.672 65.282 0.390 RESID 71 (P): CB 29.935 29.935 31.559 -1.624 RESID 72 (K): N 113.454 113.454 117.286 -3.832 RESID 72 (K): HA 3.715 3.715 4.431 -0.716 RESID 72 (K): C 177.234 177.234 178.012 -0.778 RESID 72 (K): CA 57.046 57.046 58.117 -1.071 RESID 72 (K): CB 31.565 31.565 30.768 0.797 RESID 72 (K): H 7.457 7.457 8.475 -1.018 RESID 73 (K): N 118.522 118.522 117.490 1.032 RESID 73 (K): HA 3.790 3.790 4.238 -0.448 RESID 73 (K): C 176.890 176.890 177.343 -0.453 RESID 73 (K): CA 57.407 57.407 58.258 -0.851 RESID 73 (K): CB 32.899 32.899 33.036 -0.137 RESID 73 (K): H 6.855 6.855 7.883 -1.028 RESID 74 (Y): N 118.674 118.674 119.039 -0.365 RESID 74 (Y): HA 4.231 4.231 4.419 -0.188 RESID 74 (Y): C 175.794 175.794 175.477 0.317 RESID 74 (Y): CA 60.721 60.721 60.808 -0.087 RESID 74 (Y): CB 39.536 39.536 41.576 -2.040 RESID 74 (Y): H 7.219 7.219 7.732 -0.513 RESID 75 (I): N 114.346 114.346 117.731 -3.385 RESID 75 (I): HA 4.067 4.067 4.541 -0.474 RESID 75 (I): C 179.773 179.773 174.571 5.202 RESID 75 (I): CA 58.474 58.474 58.981 -0.507 RESID 75 (I): CB 37.615 37.615 40.779 -3.164 RESID 75 (I): H 8.189 8.189 8.408 -0.219 RESID 76 (P): HA 4.477 4.477 4.455 0.022 RESID 76 (P): C 178.583 178.583 177.784 0.799 RESID 76 (P): CA 64.021 64.021 63.969 0.052 RESID 76 (P): CB 31.137 31.137 32.245 -1.108 RESID 77 (G): N 108.831 108.831 109.779 -0.948 RESID 77 (G): C 174.866 174.866 172.977 1.889 RESID 77 (G): CA 44.314 44.314 44.558 -0.244 RESID 77 (G): H 8.563 8.563 8.366 0.197 RESID 78 (T): N 115.541 115.541 114.487 1.054 RESID 78 (T): HA 4.226 4.226 4.716 -0.490 RESID 78 (T): C 173.114 173.114 174.322 -1.208 RESID 78 (T): CA 61.759 61.759 60.109 1.650 RESID 78 (T): CB 67.910 67.910 70.726 -2.816 RESID 78 (T): H 7.922 7.922 7.661 0.261 RESID 79 (K): HA 4.381 4.381 4.408 -0.027 RESID 79 (K): C 175.845 175.845 176.887 -1.042 RESID 79 (K): CA 55.526 55.526 56.057 -0.531 RESID 79 (K): CB 32.303 32.303 32.643 -0.340 RESID 80 (M): N 123.515 123.515 122.284 1.231 RESID 80 (M): HA 2.934 2.934 4.352 -1.418 RESID 80 (M): C 171.833 171.833 175.346 -3.513 RESID 80 (M): CA 55.863 55.863 56.109 -0.246 RESID 80 (M): CB 27.552 27.552 32.297 -4.745 RESID 80 (M): H 7.384 7.384 7.657 -0.273 RESID 81 (I): N 130.146 130.146 128.816 1.330 RESID 81 (I): HA 3.485 3.485 4.103 -0.618 RESID 81 (I): C 173.220 173.220 174.969 -1.749 RESID 81 (I): CA 59.285 59.285 60.468 -1.183 RESID 81 (I): CB 34.612 34.612 34.797 -0.185 RESID 81 (I): H 7.856 7.856 8.336 -0.480 RESID 82 (F): N 123.143 123.143 126.342 -3.199 RESID 82 (F): HA 4.327 4.327 4.769 -0.442 RESID 82 (F): C 174.333 174.333 174.196 0.137 RESID 82 (F): CA 56.578 56.578 57.586 -1.008 RESID 82 (F): CB 40.644 40.644 42.691 -2.046 RESID 82 (F): H 6.529 6.529 7.973 -1.444 RESID 83 (V): N 125.079 125.079 123.055 2.024 RESID 83 (V): HA 3.286 3.286 4.140 -0.854 RESID 83 (V): C 174.444 174.444 175.408 -0.964 RESID 83 (V): CA 64.273 64.273 61.474 2.799 RESID 83 (V): CB 31.352 31.352 32.509 -1.157 RESID 83 (V): H 7.739 7.739 7.675 0.064 RESID 84 (G): C 172.113 172.113 172.887 -0.774 RESID 84 (G): CA 42.836 42.836 44.569 -1.733 RESID 85 (I): N 120.758 120.758 121.099 -0.341 RESID 85 (I): HA 4.136 4.136 4.411 -0.275 RESID 85 (I): C 175.103 175.103 176.312 -1.209 RESID 85 (I): CA 59.390 59.390 60.432 -1.042 RESID 85 (I): CB 39.528 39.528 39.587 -0.059 RESID 85 (I): H 8.327 8.327 8.814 -0.487 RESID 86 (K): N 127.466 127.466 127.110 0.356 RESID 86 (K): HA 3.972 3.972 4.262 -0.290 RESID 86 (K): C 178.442 178.442 176.829 1.613 RESID 86 (K): CA 58.619 58.619 57.853 0.766 RESID 86 (K): CB 32.343 32.343 32.964 -0.621 RESID 86 (K): H 8.518 8.518 8.690 -0.172 RESID 87 (K): N 120.309 120.309 120.631 -0.322 RESID 87 (K): HA 4.247 4.247 4.374 -0.127 RESID 87 (K): C 177.569 177.569 177.167 0.402 RESID 87 (K): CA 56.865 56.865 55.543 1.322 RESID 87 (K): CB 32.531 32.531 32.983 -0.452 RESID 87 (K): H 8.368 8.368 8.065 0.303 RESID 88 (K): N 129.999 129.999 125.449 4.550 RESID 88 (K): HA 3.562 3.562 3.959 -0.397 RESID 88 (K): C 177.664 177.664 178.650 -0.986 RESID 88 (K): CA 60.314 60.314 60.003 0.311 RESID 88 (K): CB 32.083 32.083 32.740 -0.657 RESID 88 (K): H 9.151 9.151 8.929 0.222 RESID 89 (E): N 117.925 117.925 119.208 -1.283 RESID 89 (E): HA 3.899 3.899 4.055 -0.156 RESID 89 (E): C 177.911 177.911 178.510 -0.599 RESID 89 (E): CA 59.760 59.760 59.931 -0.171 RESID 89 (E): CB 28.814 28.814 29.253 -0.439 RESID 89 (E): H 9.462 9.462 8.784 0.678 RESID 90 (E): N 116.437 116.437 118.062 -1.625 RESID 90 (E): HA 4.198 4.198 4.053 0.145 RESID 90 (E): C 178.730 178.730 179.435 -0.705 RESID 90 (E): CA 58.277 58.277 59.551 -1.274 RESID 90 (E): CB 29.990 29.990 29.389 0.601 RESID 90 (E): H 6.347 6.347 8.535 -2.188 RESID 91 (R): N 117.405 117.405 118.342 -0.937 RESID 91 (R): HA 3.740 3.740 3.995 -0.255 RESID 91 (R): C 177.430 177.430 178.468 -1.038 RESID 91 (R): CA 61.182 61.182 59.718 1.464 RESID 91 (R): CB 31.106 31.106 30.245 0.861 RESID 91 (R): H 7.423 7.423 7.691 -0.268 RESID 92 (A): N 120.161 120.161 121.252 -1.091 RESID 92 (A): HA 3.970 3.970 4.198 -0.228 RESID 92 (A): C 181.044 181.044 179.276 1.768 RESID 92 (A): CA 55.281 55.281 54.534 0.747 RESID 92 (A): CB 17.539 17.539 18.535 -0.996 RESID 92 (A): H 8.668 8.668 8.341 0.327 RESID 93 (D): N 122.101 122.101 120.654 1.447 RESID 93 (D): HA 4.208 4.208 4.462 -0.254 RESID 93 (D): C 177.634 177.634 178.216 -0.582 RESID 93 (D): CA 58.147 58.147 57.504 0.643 RESID 93 (D): CB 39.552 39.552 40.765 -1.213 RESID 93 (D): H 8.153 8.153 8.052 0.101 RESID 94 (L): N 121.208 121.208 122.106 -0.898 RESID 94 (L): HA 4.205 4.205 4.114 0.091 RESID 94 (L): C 178.395 178.395 178.894 -0.499 RESID 94 (L): CA 58.295 58.295 58.043 0.252 RESID 94 (L): CB 41.711 41.711 42.245 -0.534 RESID 94 (L): H 8.183 8.183 8.071 0.112 RESID 95 (I): N 120.159 120.159 117.832 2.327 RESID 95 (I): HA 3.609 3.609 3.682 -0.073 RESID 95 (I): C 176.351 176.351 177.464 -1.113 RESID 95 (I): CA 66.222 66.222 65.239 0.983 RESID 95 (I): CB 37.668 37.668 37.576 0.092 RESID 95 (I): H 8.974 8.974 8.096 0.878 RESID 96 (A): N 123.001 123.001 122.565 0.436 RESID 96 (A): HA 4.026 4.026 3.952 0.074 RESID 96 (A): C 180.700 180.700 179.141 1.559 RESID 96 (A): CA 54.933 54.933 54.907 0.026 RESID 96 (A): CB 16.970 16.970 18.041 -1.071 RESID 96 (A): H 7.974 7.974 7.234 0.740 RESID 97 (Y): N 118.224 118.224 120.351 -2.127 RESID 97 (Y): HA 4.197 4.197 4.058 0.139 RESID 97 (Y): C 176.278 176.278 177.366 -1.088 RESID 97 (Y): CA 61.456 61.456 59.786 1.670 RESID 97 (Y): CB 36.943 36.943 38.128 -1.185 RESID 97 (Y): H 8.089 8.089 7.922 0.167 RESID 98 (L): N 119.118 119.118 118.429 0.689 RESID 98 (L): HA 3.334 3.334 3.287 0.047 RESID 98 (L): C 179.188 179.188 178.882 0.306 RESID 98 (L): CA 57.650 57.650 57.772 -0.122 RESID 98 (L): CB 41.645 41.645 41.337 0.308 RESID 98 (L): H 8.982 8.982 8.220 0.762 RESID 99 (K): N 123.889 123.889 119.440 4.449 RESID 99 (K): HA 2.549 2.549 3.169 -0.620 RESID 99 (K): C 176.653 176.653 178.830 -2.177 RESID 99 (K): CA 59.190 59.190 59.343 -0.153 RESID 99 (K): CB 31.869 31.869 31.721 0.148 RESID 99 (K): H 8.945 8.945 7.692 1.253 RESID 100 (K): N 116.726 116.726 119.058 -2.332 RESID 100 (K): HA 3.976 3.976 3.966 0.010 RESID 100 (K): C 178.363 178.363 178.029 0.334 RESID 100 (K): CA 57.655 57.655 58.472 -0.817 RESID 100 (K): CB 33.175 33.175 32.363 0.812 RESID 100 (K): H 6.724 6.724 7.522 -0.798 RESID 101 (A): N 119.416 119.416 116.277 3.139 RESID 101 (A): HA 3.795 3.795 4.701 -0.906 RESID 101 (A): C 179.576 179.576 178.444 1.132 RESID 101 (A): CA 54.401 54.401 53.163 1.238 RESID 101 (A): CB 18.353 18.353 18.499 -0.146 RESID 101 (A): H 8.539 8.539 7.885 0.654 RESID 102 (T): N 101.974 101.974 107.903 -5.929 RESID 102 (T): HA 4.157 4.157 3.381 0.776 RESID 102 (T): C 172.872 172.872 174.795 -1.923 RESID 102 (T): CA 61.954 61.954 61.864 0.090 RESID 102 (T): CB 69.403 69.403 70.329 -0.925 RESID 102 (T): H 7.810 7.810 7.600 0.210 RESID 103 (N): N 118.372 118.372 119.379 -1.007 RESID 103 (N): HA 4.767 4.767 4.786 -0.019 RESID 103 (N): C 173.663 173.663 175.088 -1.425 RESID 103 (N): CA 52.469 52.469 52.608 -0.139 RESID 103 (N): CB 41.376 41.376 38.178 3.198 RESID 103 (N): H 6.968 6.968 7.685 -0.717 N HA C CA CB H RESID 3 (V): 5.562 -0.419 -0.135 0.326 -0.376 0.340 RESID 4 (E): 0.263 0.030 1.439 -0.541 -0.928 0.186 RESID 5 (K): 3.223 -0.208 1.820 1.411 0.467 -0.097 RESID 6 (G): 0.307 ----- -1.601 0.430 ----- 0.930 RESID 7 (K): 1.748 -0.906 -1.359 -0.583 0.096 0.066 RESID 8 (K): -0.388 -0.276 0.014 0.998 -0.065 -0.572 RESID 9 (I): -0.650 -0.258 -0.707 2.824 0.542 0.079 RESID 10 (F): -1.640 -0.332 0.981 0.055 -0.272 0.666 RESID 11 (I): 3.227 -0.482 1.441 1.529 -0.256 0.079 RESID 12 (M): -1.040 -0.122 0.798 1.211 0.482 0.559 RESID 13 (K): -2.486 0.456 0.326 -0.587 0.310 0.764 RESID 14 (C): -1.657 0.708 2.053 -5.552 7.157 -0.099 RESID 15 (S): -3.233 -0.122 -1.676 -0.279 -0.666 -0.688 RESID 16 (Q): 2.634 -0.230 -0.135 0.210 -0.598 0.518 RESID 17 (C): -2.702 -0.640 -3.459 -5.579 8.379 -1.108 RESID 18 (H): -5.441 -1.616 ----- -3.227 0.376 -2.060 RESID 19 (T): -5.695 -0.354 -0.033 -2.955 -0.080 -0.834 RESID 20 (V): -4.732 -0.970 -1.702 0.138 1.428 -0.691 RESID 21 (E): ----- -0.173 1.731 0.297 -1.382 ----- RESID 22 (K): 3.615 -0.836 -0.266 1.188 -1.651 0.302 RESID 23 (G): 5.860 ----- 0.021 -0.084 ----- 0.348 RESID 24 (G): -1.710 ----- -0.385 -0.551 ----- 0.162 RESID 25 (K): -0.358 -0.645 3.710 0.677 -2.721 -0.185 RESID 26 (H): -0.730 -0.383 0.226 -1.788 -0.086 -0.021 RESID 27 (K): 0.113 -0.246 -0.358 -0.133 -2.575 -0.279 RESID 28 (T): ----- -0.002 -0.141 2.706 0.914 ----- RESID 29 (G): -2.099 ----- -2.278 -1.941 ----- 0.115 RESID 30 (P): ----- -1.101 ----- -1.412 -2.920 ----- RESID 31 (N): ----- -0.743 0.423 0.784 0.895 1.951 RESID 32 (L): 7.396 0.168 -0.550 -2.920 1.212 -0.166 RESID 33 (H): 2.056 -0.571 0.816 2.508 -1.823 -0.328 RESID 34 (G): -0.388 ----- -0.300 -0.429 ----- 0.451 RESID 35 (L): -1.807 -0.482 0.306 0.103 1.407 -0.475 RESID 36 (F): -3.438 -0.845 -0.398 0.674 -2.354 0.793 RESID 37 (G): -1.301 ----- -0.112 -0.588 ----- -0.140 RESID 38 (R): 4.898 -0.287 -0.576 1.394 0.105 0.577 RESID 39 (K): 1.715 0.617 -3.753 -0.024 -0.433 -0.285 RESID 40 (T): 1.538 -0.321 0.503 1.946 -2.809 -0.374 RESID 41 (G): 4.253 ----- 0.189 0.138 ----- 0.294 RESID 42 (Q): 1.660 -0.166 0.222 -0.800 -1.056 -0.365 RESID 43 (A): 0.751 -0.371 -0.593 0.378 -0.782 -0.001 RESID 44 (P): ----- 0.157 0.570 -1.253 -0.558 ----- RESID 45 (G): 6.756 ----- -0.815 0.151 ----- 0.758 RESID 46 (Y): 2.400 -0.833 0.490 0.809 -2.065 0.202 RESID 50 (A): -4.789 -0.396 0.088 0.490 -1.195 -0.161 RESID 51 (A): ----- 0.064 -0.556 -1.070 -0.158 ----- RESID 52 (N): 3.097 -0.163 -0.766 0.157 0.985 0.129 RESID 53 (K): 0.213 -0.503 0.037 -0.243 -0.971 0.067 RESID 54 (N): -2.337 -0.216 -0.928 -1.238 -0.527 0.421 RESID 55 (K): 1.873 -0.054 -0.153 0.782 -0.414 0.104 RESID 56 (G): ----- ----- ----- -0.014 ----- ----- RESID 57 (I): ----- -0.486 -0.768 0.354 -2.938 ----- RESID 58 (I): 4.377 -0.070 1.669 -1.425 -0.481 -0.078 RESID 59 (W): 9.204 0.387 -0.200 -0.187 1.085 0.639 RESID 60 (G): 1.172 ----- -1.813 -1.178 ----- -0.548 RESID 61 (E): 1.612 -0.190 -1.579 2.178 -0.478 0.753 RESID 62 (D): -1.956 -0.244 1.115 0.068 -1.208 -0.231 RESID 63 (T): 0.309 -0.090 1.668 -1.740 -0.163 0.888 RESID 64 (L): -1.637 0.128 -0.368 0.750 0.889 0.310 RESID 65 (M): -0.637 -0.281 0.407 -0.202 -1.253 0.165 RESID 66 (E): -2.542 -0.219 0.170 -0.485 0.465 -0.941 RESID 67 (Y): -1.365 -0.721 -0.685 -1.631 1.468 0.374 RESID 68 (L): -7.507 -1.028 -1.972 -1.340 -0.714 -0.236 RESID 69 (E): -1.910 -0.498 -0.074 -0.535 -1.192 -1.254 RESID 70 (N): -5.841 -1.084 -0.998 -0.076 -2.318 -1.743 RESID 71 (P): ----- -0.663 -1.505 0.390 -1.624 ----- RESID 72 (K): -3.832 -0.716 -0.778 -1.071 0.797 -1.018 RESID 73 (K): 1.032 -0.448 -0.453 -0.851 -0.137 -1.028 RESID 74 (Y): -0.365 -0.188 0.317 -0.087 -2.040 -0.513 RESID 75 (I): -3.385 -0.474 5.202 -0.507 -3.164 -0.219 RESID 76 (P): ----- 0.022 0.799 0.052 -1.108 ----- RESID 77 (G): -0.948 ----- 1.889 -0.244 ----- 0.197 RESID 78 (T): 1.054 -0.490 -1.208 1.650 -2.816 0.261 RESID 79 (K): ----- -0.027 -1.042 -0.531 -0.340 ----- RESID 80 (M): 1.231 -1.418 -3.513 -0.246 -4.745 -0.273 RESID 81 (I): 1.330 -0.618 -1.749 -1.183 -0.185 -0.480 RESID 82 (F): -3.199 -0.442 0.137 -1.008 -2.046 -1.444 RESID 83 (V): 2.024 -0.854 -0.964 2.799 -1.157 0.064 RESID 84 (G): ----- ----- -0.774 -1.733 ----- ----- RESID 85 (I): -0.341 -0.275 -1.209 -1.042 -0.059 -0.487 RESID 86 (K): 0.356 -0.290 1.613 0.766 -0.621 -0.172 RESID 87 (K): -0.322 -0.127 0.402 1.322 -0.452 0.303 RESID 88 (K): 4.550 -0.397 -0.986 0.311 -0.657 0.222 RESID 89 (E): -1.283 -0.156 -0.599 -0.171 -0.439 0.678 RESID 90 (E): -1.625 0.145 -0.705 -1.274 0.601 -2.188 RESID 91 (R): -0.937 -0.255 -1.038 1.464 0.861 -0.268 RESID 92 (A): -1.091 -0.228 1.768 0.747 -0.996 0.327 RESID 93 (D): 1.447 -0.254 -0.582 0.643 -1.213 0.101 RESID 94 (L): -0.898 0.091 -0.499 0.252 -0.534 0.112 RESID 95 (I): 2.327 -0.073 -1.113 0.983 0.092 0.878 RESID 96 (A): 0.436 0.074 1.559 0.026 -1.071 0.740 RESID 97 (Y): -2.127 0.139 -1.088 1.670 -1.185 0.167 RESID 98 (L): 0.689 0.047 0.306 -0.122 0.308 0.762 RESID 99 (K): 4.449 -0.620 -2.177 -0.153 0.148 1.253 RESID 100 (K): -2.332 0.010 0.334 -0.817 0.812 -0.798 RESID 101 (A): 3.139 -0.906 1.132 1.238 -0.146 0.654 RESID 102 (T): -5.929 0.776 -1.923 0.090 -0.925 0.210 RESID 103 (N): -1.007 -0.019 -1.425 -0.139 3.198 -0.717 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 87 Average Difference: -0.117 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.643 ppm Count: 111 Average Difference: 0.306 +/- 0.568 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 96 Average Difference: 0.200 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 99 Average Difference: 0.119 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.807 ppm Count: 87 Average Difference: 0.381 +/- 1.777 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 88 Average Difference: 0.013 +/- 0.704 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 120.656 4.035 RESID 2 (D): HA 4.775 4.775 4.938 -0.163 RESID 2 (D): C 175.662 175.662 175.548 0.114 RESID 2 (D): CA 52.772 52.772 52.497 0.275 RESID 2 (D): CB 42.313 42.313 43.020 -0.707 RESID 2 (D): H 9.541 9.541 8.722 0.819 RESID 3 (V): N 123.739 123.739 118.699 5.040 RESID 3 (V): HA 3.550 3.550 3.906 -0.356 RESID 3 (V): C 177.302 177.302 177.129 0.173 RESID 3 (V): CA 65.946 65.946 65.269 0.677 RESID 3 (V): CB 31.965 31.965 31.960 0.004 RESID 3 (V): H 8.569 8.569 8.404 0.165 RESID 4 (E): N 120.310 120.310 119.044 1.266 RESID 4 (E): HA 4.008 4.008 4.147 -0.139 RESID 4 (E): C 180.515 180.515 178.633 1.882 RESID 4 (E): CA 58.963 58.963 58.499 0.464 RESID 4 (E): CB 28.479 28.479 29.598 -1.119 RESID 4 (E): H 8.083 8.083 8.346 -0.263 RESID 5 (K): N 121.058 121.058 119.040 2.018 RESID 5 (K): HA 3.899 3.899 4.218 -0.319 RESID 5 (K): C 180.515 180.515 178.863 1.652 RESID 5 (K): CA 59.459 59.459 57.593 1.866 RESID 5 (K): CB 32.454 32.454 32.306 0.148 RESID 5 (K): H 8.096 8.096 7.584 0.512 RESID 6 (G): N 107.193 107.193 108.071 -0.878 RESID 6 (G): C 174.012 174.012 176.139 -2.127 RESID 6 (G): CA 46.479 46.479 46.962 -0.482 RESID 6 (G): H 8.709 8.709 8.221 0.488 RESID 7 (K): N 124.124 124.124 121.602 2.522 RESID 7 (K): HA 2.160 2.160 3.452 -1.292 RESID 7 (K): C 177.457 177.457 178.818 -1.361 RESID 7 (K): CA 59.052 59.052 59.608 -0.556 RESID 7 (K): CB 32.105 32.105 31.974 0.131 RESID 7 (K): H 8.039 8.039 8.157 -0.118 RESID 8 (K): N 116.732 116.732 118.035 -1.303 RESID 8 (K): HA 3.815 3.815 4.190 -0.375 RESID 8 (K): C 179.228 179.228 179.102 0.126 RESID 8 (K): CA 59.322 59.322 58.448 0.874 RESID 8 (K): CB 31.815 31.815 32.362 -0.547 RESID 8 (K): H 6.958 6.958 7.540 -0.582 RESID 9 (I): N 119.269 119.269 120.769 -1.500 RESID 9 (I): HA 3.719 3.719 4.012 -0.293 RESID 9 (I): C 177.006 177.006 177.547 -0.541 RESID 9 (I): CA 65.105 65.105 61.801 3.304 RESID 9 (I): CB 37.562 37.562 37.085 0.477 RESID 9 (I): H 7.681 7.681 7.574 0.107 RESID 10 (F): N 120.908 120.908 122.126 -1.218 RESID 10 (F): HA 3.973 3.973 4.342 -0.369 RESID 10 (F): C 178.820 178.820 178.024 0.796 RESID 10 (F): CA 62.164 62.164 61.784 0.380 RESID 10 (F): CB 39.377 39.377 39.488 -0.111 RESID 10 (F): H 8.635 8.635 7.831 0.804 RESID 11 (I): N 121.053 121.053 117.392 3.661 RESID 11 (I): HA 3.316 3.316 3.761 -0.445 RESID 11 (I): C 178.867 178.867 177.344 1.523 RESID 11 (I): CA 65.622 65.622 64.749 0.873 RESID 11 (I): CB 37.617 37.617 37.944 -0.327 RESID 11 (I): H 8.834 8.834 8.628 0.206 RESID 12 (M): N 117.328 117.328 118.210 -0.882 RESID 12 (M): HA 4.219 4.219 4.261 -0.042 RESID 12 (M): C 177.972 177.972 177.342 0.630 RESID 12 (M): CA 58.560 58.560 58.132 0.428 RESID 12 (M): CB 33.675 33.675 33.267 0.408 RESID 12 (M): H 8.047 8.047 7.613 0.434 RESID 13 (K): N 113.452 113.452 115.472 -2.020 RESID 13 (K): HA 4.935 4.935 4.479 0.456 RESID 13 (K): C 177.353 177.353 177.376 -0.023 RESID 13 (K): CA 57.260 57.260 58.291 -1.031 RESID 13 (K): CB 35.199 35.199 34.715 0.484 RESID 13 (K): H 9.016 9.016 8.120 0.896 RESID 14 (C): N 115.390 115.390 117.096 -1.706 RESID 14 (C): HA 5.296 5.296 4.544 0.752 RESID 14 (C): C 177.723 177.723 175.691 2.032 RESID 14 (C): CA 54.119 54.119 59.872 -5.753 RESID 14 (C): CB 36.784 36.784 29.211 7.573 RESID 14 (C): H 8.130 8.130 8.472 -0.342 RESID 15 (S): N 114.347 114.347 117.417 -3.070 RESID 15 (S): HA 3.768 3.768 4.036 -0.268 RESID 15 (S): C 174.272 174.272 175.447 -1.175 RESID 15 (S): CA 60.587 60.587 61.455 -0.867 RESID 15 (S): CB 62.483 62.483 63.290 -0.807 RESID 15 (S): H 7.297 7.297 8.138 -0.841 RESID 16 (Q): N 120.608 120.608 116.594 4.014 RESID 16 (Q): HA 3.909 3.909 4.176 -0.267 RESID 16 (Q): C 176.559 176.559 176.598 -0.039 RESID 16 (Q): CA 57.938 57.938 57.676 0.262 RESID 16 (Q): CB 27.900 27.900 28.450 -0.550 RESID 16 (Q): H 8.879 8.879 8.476 0.403 RESID 17 (C): N 112.857 112.857 115.653 -2.796 RESID 17 (C): HA 4.084 4.084 4.738 -0.654 RESID 17 (C): C 171.419 171.419 174.475 -3.056 RESID 17 (C): CA 53.967 53.967 59.430 -5.463 RESID 17 (C): CB 38.172 38.172 30.154 8.018 RESID 17 (C): H 6.805 6.805 7.756 -0.951 RESID 18 (H): N 113.603 113.603 118.796 -5.193 RESID 18 (H): HA 3.622 3.622 5.416 -1.794 RESID 18 (H): CA 53.514 53.514 55.603 -2.089 RESID 18 (H): CB 31.916 31.916 32.293 -0.377 RESID 18 (H): H 6.223 6.223 8.191 -1.968 RESID 19 (T): N 109.280 109.280 114.022 -4.742 RESID 19 (T): HA 4.413 4.413 4.885 -0.472 RESID 19 (T): C 174.026 174.026 173.319 0.707 RESID 19 (T): CA 58.557 58.557 61.824 -3.267 RESID 19 (T): CB 71.176 71.176 71.736 -0.560 RESID 19 (T): H 7.636 7.636 8.507 -0.871 RESID 20 (V): N 110.620 110.620 116.530 -5.910 RESID 20 (V): HA 3.765 3.765 4.830 -1.065 RESID 20 (V): C 173.470 173.470 174.908 -1.438 RESID 20 (V): CA 60.794 60.794 60.067 0.727 RESID 20 (V): CB 33.427 33.427 32.222 1.205 RESID 20 (V): H 7.675 7.675 8.648 -0.973 RESID 21 (E): HA 4.134 4.134 4.157 -0.023 RESID 21 (E): C 177.538 177.538 176.441 1.097 RESID 21 (E): CA 56.452 56.452 56.522 -0.070 RESID 21 (E): CB 29.646 29.646 30.554 -0.908 RESID 22 (K): N 126.123 126.123 124.092 2.031 RESID 22 (K): HA 3.052 3.052 4.110 -1.058 RESID 22 (K): C 177.538 177.538 178.225 -0.687 RESID 22 (K): CA 57.749 57.749 58.210 -0.461 RESID 22 (K): CB 30.941 30.941 32.439 -1.498 RESID 22 (K): H 8.717 8.717 8.584 0.133 RESID 23 (G): N 117.177 117.177 111.378 5.799 RESID 23 (G): C 174.531 174.531 173.989 0.542 RESID 23 (G): CA 44.906 44.906 44.489 0.417 RESID 23 (G): H 9.078 9.078 8.577 0.501 RESID 24 (G): N 107.042 107.042 109.663 -2.621 RESID 24 (G): C 172.234 172.234 173.505 -1.271 RESID 24 (G): CA 44.146 44.146 44.654 -0.508 RESID 24 (G): H 7.730 7.730 7.582 0.148 RESID 25 (K): N 118.452 118.452 120.979 -2.527 RESID 25 (K): HA 3.833 3.833 4.640 -0.807 RESID 25 (K): C 178.209 178.209 175.892 2.317 RESID 25 (K): CA 55.712 55.712 54.880 0.833 RESID 25 (K): CB 32.861 32.861 36.496 -3.635 RESID 25 (K): H 8.222 8.222 8.415 -0.193 RESID 26 (H): N 122.465 122.465 120.616 1.849 RESID 26 (H): HA 4.192 4.192 4.564 -0.372 RESID 26 (H): C 175.081 175.081 174.953 0.128 RESID 26 (H): CA 55.813 55.813 56.859 -1.046 RESID 26 (H): CB 30.173 30.173 29.678 0.495 RESID 26 (H): H 8.545 8.545 8.714 -0.169 RESID 27 (K): N 126.571 126.571 124.465 2.106 RESID 27 (K): HA 4.370 4.370 4.606 -0.236 RESID 27 (K): C 175.781 175.781 176.000 -0.219 RESID 27 (K): CA 55.066 55.066 55.329 -0.263 RESID 27 (K): CB 30.731 30.731 33.376 -2.645 RESID 27 (K): H 7.439 7.439 8.096 -0.657 RESID 28 (T): HA 4.017 4.017 4.175 -0.158 RESID 28 (T): C 174.931 174.931 175.420 -0.489 RESID 28 (T): CA 67.083 67.083 65.009 2.074 RESID 28 (T): CB 69.766 69.766 68.960 0.806 RESID 29 (G): N 106.150 106.150 107.860 -1.710 RESID 29 (G): C 169.328 169.328 171.596 -2.268 RESID 29 (G): CA 40.882 40.882 42.718 -1.836 RESID 29 (G): H 7.548 7.548 7.553 -0.005 RESID 30 (P): HA 3.590 3.590 4.490 -0.900 RESID 30 (P): CA 60.269 60.269 62.635 -2.366 RESID 30 (P): CB 31.020 31.020 33.000 -1.980 RESID 31 (N): HA 4.023 4.023 4.864 -0.841 RESID 31 (N): C 176.303 176.303 176.006 0.297 RESID 31 (N): CA 54.344 54.344 53.143 1.201 RESID 31 (N): CB 39.785 39.785 38.552 1.233 RESID 31 (N): H 10.198 10.198 8.268 1.930 RESID 32 (L): N 121.653 121.653 116.179 5.474 RESID 32 (L): HA 3.867 3.867 3.819 0.048 RESID 32 (L): C 174.533 174.533 175.174 -0.641 RESID 32 (L): CA 53.287 53.287 55.476 -2.189 RESID 32 (L): CB 42.520 42.520 40.694 1.826 RESID 32 (L): H 7.889 7.889 7.859 0.030 RESID 33 (H): N 119.860 119.860 118.221 1.639 RESID 33 (H): HA 3.707 3.707 4.351 -0.644 RESID 33 (H): C 176.992 176.992 176.241 0.751 RESID 33 (H): CA 60.491 60.491 57.260 3.232 RESID 33 (H): CB 28.223 28.223 29.576 -1.353 RESID 33 (H): H 7.445 7.445 7.889 -0.444 RESID 34 (G): N 114.645 114.645 115.145 -0.500 RESID 34 (G): C 174.473 174.473 174.703 -0.230 RESID 34 (G): CA 45.713 45.713 46.084 -0.370 RESID 34 (G): H 8.763 8.763 8.289 0.474 RESID 35 (L): N 117.774 117.774 119.128 -1.354 RESID 35 (L): HA 3.527 3.527 4.058 -0.531 RESID 35 (L): C 176.507 176.507 176.599 -0.092 RESID 35 (L): CA 57.459 57.459 57.560 -0.101 RESID 35 (L): CB 43.808 43.808 42.540 1.268 RESID 35 (L): H 7.010 7.010 7.702 -0.692 RESID 36 (F): N 113.600 113.600 116.256 -2.656 RESID 36 (F): HA 3.848 3.848 4.769 -0.921 RESID 36 (F): C 176.553 176.553 177.328 -0.775 RESID 36 (F): CA 59.702 59.702 59.383 0.319 RESID 36 (F): CB 36.223 36.223 39.057 -2.834 RESID 36 (F): H 8.694 8.694 7.965 0.729 RESID 37 (G): N 112.857 112.857 112.093 0.764 RESID 37 (G): C 173.382 173.382 173.518 -0.136 RESID 37 (G): CA 44.455 44.455 44.945 -0.490 RESID 37 (G): H 8.839 8.839 8.508 0.331 RESID 38 (R): N 124.035 124.035 118.974 5.061 RESID 38 (R): HA 4.449 4.449 4.739 -0.290 RESID 38 (R): C 174.415 174.415 174.363 0.052 RESID 38 (R): CA 55.764 55.764 54.332 1.432 RESID 38 (R): CB 32.411 32.411 32.674 -0.263 RESID 38 (R): H 8.215 8.215 7.587 0.628 RESID 39 (K): N 123.290 123.290 119.685 3.605 RESID 39 (K): HA 4.847 4.847 4.144 0.703 RESID 39 (K): C 172.219 172.219 176.541 -4.322 RESID 39 (K): CA 55.199 55.199 55.706 -0.507 RESID 39 (K): CB 33.682 33.682 34.444 -0.763 RESID 39 (K): H 8.147 8.147 8.463 -0.316 RESID 40 (T): N 113.158 113.158 111.499 1.659 RESID 40 (T): HA 4.463 4.463 4.716 -0.253 RESID 40 (T): C 175.638 175.638 174.627 1.011 RESID 40 (T): CA 61.920 61.920 60.631 1.289 RESID 40 (T): CB 68.539 68.539 71.321 -2.782 RESID 40 (T): H 7.804 7.804 8.454 -0.650 RESID 41 (G): N 111.811 111.811 106.486 5.325 RESID 41 (G): C 174.720 174.720 174.624 0.096 RESID 41 (G): CA 46.409 46.409 46.626 -0.216 RESID 41 (G): H 9.040 9.040 8.718 0.322 RESID 42 (Q): N 117.180 117.180 115.280 1.900 RESID 42 (Q): HA 4.354 4.354 4.538 -0.184 RESID 42 (Q): C 175.152 175.152 175.177 -0.025 RESID 42 (Q): CA 54.615 54.615 55.217 -0.602 RESID 42 (Q): CB 28.977 28.977 30.116 -1.139 RESID 42 (Q): H 8.084 8.084 8.417 -0.333 RESID 43 (A): N 125.825 125.825 125.981 -0.156 RESID 43 (A): HA 4.536 4.536 4.877 -0.341 RESID 43 (A): C 175.308 175.308 176.440 -1.132 RESID 43 (A): CA 49.991 49.991 49.490 0.501 RESID 43 (A): CB 18.488 18.488 19.140 -0.652 RESID 43 (A): H 8.063 8.063 7.893 0.170 RESID 44 (P): HA 4.356 4.356 4.217 0.139 RESID 44 (P): C 178.294 178.294 177.864 0.430 RESID 44 (P): CA 63.456 63.456 64.506 -1.050 RESID 44 (P): CB 31.514 31.514 31.968 -0.454 RESID 45 (G): N 112.024 112.024 105.129 6.895 RESID 45 (G): C 173.301 173.301 173.230 0.071 RESID 45 (G): CA 45.350 45.350 44.971 0.379 RESID 45 (G): H 8.831 8.831 8.325 0.506 RESID 46 (Y): N 120.307 120.307 120.716 -0.409 RESID 46 (Y): HA 4.192 4.192 4.794 -0.602 RESID 46 (Y): C 174.910 174.910 174.867 0.043 RESID 46 (Y): CA 57.515 57.515 56.951 0.564 RESID 46 (Y): CB 39.539 39.539 40.068 -0.529 RESID 46 (Y): H 7.661 7.661 7.602 0.059 RESID 50 (A): N 125.381 125.381 129.407 -4.026 RESID 50 (A): HA 4.166 4.166 4.901 -0.735 RESID 50 (A): C 178.430 178.430 178.259 0.171 RESID 50 (A): CA 53.813 53.813 52.139 1.674 RESID 50 (A): CB 17.942 17.942 18.867 -0.925 RESID 50 (A): H 8.507 8.507 8.767 -0.260 RESID 51 (A): HA 3.993 3.993 3.919 0.074 RESID 51 (A): C 178.634 178.634 178.741 -0.107 RESID 51 (A): CA 53.932 53.932 55.134 -1.202 RESID 51 (A): CB 18.249 18.249 18.649 -0.400 RESID 52 (N): N 117.178 117.178 112.978 4.200 RESID 52 (N): HA 4.329 4.329 4.668 -0.339 RESID 52 (N): C 176.255 176.255 176.009 0.246 RESID 52 (N): CA 55.769 55.769 55.453 0.316 RESID 52 (N): CB 39.253 39.253 38.380 0.873 RESID 52 (N): H 8.286 8.286 8.484 -0.198 RESID 53 (K): N 120.164 120.164 120.624 -0.460 RESID 53 (K): HA 3.728 3.728 4.277 -0.549 RESID 53 (K): C 177.676 177.676 176.805 0.871 RESID 53 (K): CA 58.402 58.402 58.726 -0.324 RESID 53 (K): CB 32.296 32.296 33.767 -1.471 RESID 53 (K): H 8.152 8.152 8.161 -0.009 RESID 54 (N): N 116.286 116.286 117.913 -1.627 RESID 54 (N): HA 4.389 4.389 4.520 -0.131 RESID 54 (N): C 175.501 175.501 175.397 0.104 RESID 54 (N): CA 53.488 53.488 54.679 -1.191 RESID 54 (N): CB 38.101 38.101 38.993 -0.892 RESID 54 (N): H 8.553 8.553 8.447 0.106 RESID 55 (K): N 121.354 121.354 118.243 3.111 RESID 55 (K): HA 4.032 4.032 4.480 -0.448 RESID 55 (K): C 177.422 177.422 175.346 2.076 RESID 55 (K): CA 56.818 56.818 55.040 1.778 RESID 55 (K): CB 31.536 31.536 33.605 -2.069 RESID 55 (K): H 7.634 7.634 7.360 0.274 RESID 56 (G): CA 46.052 46.052 44.836 1.216 RESID 57 (I): HA 4.042 4.042 4.430 -0.388 RESID 57 (I): C 173.923 173.923 174.703 -0.780 RESID 57 (I): CA 58.621 58.621 59.215 -0.594 RESID 57 (I): CB 38.366 38.366 41.484 -3.118 RESID 58 (I): N 121.053 121.053 114.836 6.217 RESID 58 (I): HA 4.082 4.082 3.663 0.419 RESID 58 (I): C 177.495 177.495 175.729 1.766 RESID 58 (I): CA 58.867 58.867 60.699 -1.832 RESID 58 (I): CB 38.504 38.504 38.243 0.261 RESID 58 (I): H 7.988 7.988 7.991 -0.003 RESID 59 (W): N 130.896 130.896 123.388 7.508 RESID 59 (W): HA 4.829 4.829 4.419 0.410 RESID 59 (W): C 175.793 175.793 175.605 0.188 RESID 59 (W): CA 57.229 57.229 56.400 0.829 RESID 59 (W): CB 29.908 29.908 27.474 2.434 RESID 59 (W): H 8.931 8.931 8.106 0.825 RESID 60 (G): N 111.218 111.218 110.126 1.092 RESID 60 (G): C 171.636 171.636 173.730 -2.094 RESID 60 (G): CA 44.214 44.214 43.319 0.895 RESID 60 (G): H 7.839 7.839 7.619 0.220 RESID 61 (E): N 120.606 120.606 119.847 0.759 RESID 61 (E): HA 3.858 3.858 3.991 -0.133 RESID 61 (E): C 177.011 177.011 177.975 -0.964 RESID 61 (E): CA 62.088 62.088 60.602 1.486 RESID 61 (E): CB 29.364 29.364 29.771 -0.407 RESID 61 (E): H 9.619 9.619 8.970 0.649 RESID 62 (D): N 114.943 114.943 113.174 1.769 RESID 62 (D): HA 4.334 4.334 4.609 -0.275 RESID 62 (D): C 179.228 179.228 177.233 1.995 RESID 62 (D): CA 57.208 57.208 55.450 1.758 RESID 62 (D): CB 39.477 39.477 40.617 -1.140 RESID 62 (D): H 8.396 8.396 8.586 -0.190 RESID 63 (T): N 112.857 112.857 114.555 -1.698 RESID 63 (T): HA 4.116 4.116 4.380 -0.264 RESID 63 (T): C 177.971 177.971 175.674 2.297 RESID 63 (T): CA 63.601 63.601 64.702 -1.101 RESID 63 (T): CB 68.918 68.918 69.776 -0.858 RESID 63 (T): H 8.246 8.246 7.518 0.728 RESID 64 (L): N 121.355 121.355 122.475 -1.120 RESID 64 (L): HA 4.233 4.233 4.201 0.032 RESID 64 (L): C 178.628 178.628 178.619 0.009 RESID 64 (L): CA 58.314 58.314 57.745 0.569 RESID 64 (L): CB 42.355 42.355 41.833 0.522 RESID 64 (L): H 8.809 8.809 8.447 0.362 RESID 65 (M): N 118.519 118.519 117.022 1.497 RESID 65 (M): HA 3.896 3.896 4.171 -0.275 RESID 65 (M): C 177.782 177.782 177.501 0.281 RESID 65 (M): CA 57.910 57.910 59.617 -1.707 RESID 65 (M): CB 31.019 31.019 32.075 -1.056 RESID 65 (M): H 7.934 7.934 7.729 0.205 RESID 66 (E): N 117.027 117.027 120.715 -3.688 RESID 66 (E): HA 3.958 3.958 4.030 -0.072 RESID 66 (E): C 178.928 178.928 178.482 0.446 RESID 66 (E): CA 58.103 58.103 58.476 -0.373 RESID 66 (E): CB 29.676 29.676 28.817 0.859 RESID 66 (E): H 6.795 6.795 8.074 -1.279 RESID 67 (Y): N 120.608 120.608 121.920 -1.312 RESID 67 (Y): HA 3.501 3.501 3.807 -0.306 RESID 67 (Y): C 176.312 176.312 177.851 -1.539 RESID 67 (Y): CA 59.911 59.911 61.498 -1.587 RESID 67 (Y): CB 40.118 40.118 38.614 1.504 RESID 67 (Y): H 8.170 8.170 7.820 0.350 RESID 68 (L): N 109.278 109.278 118.532 -9.254 RESID 68 (L): HA 2.986 2.986 3.978 -0.992 RESID 68 (L): C 176.652 176.652 178.911 -2.259 RESID 68 (L): CA 55.211 55.211 57.446 -2.235 RESID 68 (L): CB 41.188 41.188 41.662 -0.474 RESID 68 (L): H 8.108 8.108 8.552 -0.444 RESID 69 (E): N 119.118 119.118 119.280 -0.162 RESID 69 (E): HA 3.860 3.860 4.314 -0.454 RESID 69 (E): C 176.033 176.033 176.126 -0.093 RESID 69 (E): CA 58.526 58.526 59.010 -0.484 RESID 69 (E): CB 29.549 29.549 30.505 -0.956 RESID 69 (E): H 6.783 6.783 8.291 -1.508 RESID 70 (N): N 105.553 105.553 111.721 -6.168 RESID 70 (N): HA 4.131 4.131 5.464 -1.333 RESID 70 (N): C 172.247 172.247 173.133 -0.886 RESID 70 (N): CA 51.365 51.365 50.857 0.508 RESID 70 (N): CB 36.797 36.797 38.915 -2.118 RESID 70 (N): H 6.092 6.092 7.702 -1.610 RESID 71 (P): HA 3.517 3.517 4.089 -0.572 RESID 71 (P): C 176.414 176.414 178.158 -1.744 RESID 71 (P): CA 65.672 65.672 65.350 0.322 RESID 71 (P): CB 29.935 29.935 31.921 -1.986 RESID 72 (K): N 113.454 113.454 116.486 -3.032 RESID 72 (K): HA 3.715 3.715 4.107 -0.392 RESID 72 (K): C 177.234 177.234 177.882 -0.648 RESID 72 (K): CA 57.046 57.046 58.466 -1.420 RESID 72 (K): CB 31.565 31.565 31.111 0.454 RESID 72 (K): H 7.457 7.457 7.996 -0.539 RESID 73 (K): N 118.522 118.522 120.183 -1.661 RESID 73 (K): HA 3.790 3.790 4.110 -0.320 RESID 73 (K): C 176.890 176.890 178.325 -1.435 RESID 73 (K): CA 57.407 57.407 58.234 -0.827 RESID 73 (K): CB 32.899 32.899 32.165 0.734 RESID 73 (K): H 6.855 6.855 7.386 -0.531 RESID 74 (Y): N 118.674 118.674 118.501 0.173 RESID 74 (Y): HA 4.231 4.231 4.330 -0.099 RESID 74 (Y): C 175.794 175.794 175.272 0.522 RESID 74 (Y): CA 60.721 60.721 61.092 -0.371 RESID 74 (Y): CB 39.536 39.536 40.155 -0.619 RESID 74 (Y): H 7.219 7.219 7.849 -0.630 RESID 75 (I): N 114.346 114.346 117.749 -3.403 RESID 75 (I): HA 4.067 4.067 4.496 -0.429 RESID 75 (I): C 179.773 179.773 173.588 6.185 RESID 75 (I): CA 58.474 58.474 58.561 -0.087 RESID 75 (I): CB 37.615 37.615 39.709 -2.094 RESID 75 (I): H 8.189 8.189 8.179 0.010 RESID 76 (P): HA 4.477 4.477 4.689 -0.212 RESID 76 (P): C 178.583 178.583 176.785 1.798 RESID 76 (P): CA 64.021 64.021 63.069 0.952 RESID 76 (P): CB 31.137 31.137 30.047 1.090 RESID 77 (G): N 108.831 108.831 111.405 -2.574 RESID 77 (G): C 174.866 174.866 174.036 0.830 RESID 77 (G): CA 44.314 44.314 45.811 -1.497 RESID 77 (G): H 8.563 8.563 8.226 0.337 RESID 78 (T): N 115.541 115.541 115.673 -0.132 RESID 78 (T): HA 4.226 4.226 4.576 -0.350 RESID 78 (T): C 173.114 173.114 175.409 -2.295 RESID 78 (T): CA 61.759 61.759 60.774 0.985 RESID 78 (T): CB 67.910 67.910 70.166 -2.256 RESID 78 (T): H 7.922 7.922 7.616 0.306 RESID 79 (K): HA 4.381 4.381 4.301 0.080 RESID 79 (K): C 175.845 175.845 176.737 -0.892 RESID 79 (K): CA 55.526 55.526 56.281 -0.755 RESID 79 (K): CB 32.303 32.303 32.428 -0.126 RESID 80 (M): N 123.515 123.515 121.294 2.221 RESID 80 (M): HA 2.934 2.934 4.385 -1.451 RESID 80 (M): C 171.833 171.833 175.704 -3.871 RESID 80 (M): CA 55.863 55.863 56.234 -0.371 RESID 80 (M): CB 27.552 27.552 33.250 -5.698 RESID 80 (M): H 7.384 7.384 7.397 -0.013 RESID 81 (I): N 130.146 130.146 127.824 2.322 RESID 81 (I): HA 3.485 3.485 4.348 -0.863 RESID 81 (I): C 173.220 173.220 174.620 -1.400 RESID 81 (I): CA 59.285 59.285 60.309 -1.024 RESID 81 (I): CB 34.612 34.612 35.939 -1.327 RESID 81 (I): H 7.856 7.856 8.456 -0.600 RESID 82 (F): N 123.143 123.143 127.335 -4.192 RESID 82 (F): HA 4.327 4.327 4.814 -0.487 RESID 82 (F): C 174.333 174.333 174.419 -0.086 RESID 82 (F): CA 56.578 56.578 57.689 -1.111 RESID 82 (F): CB 40.644 40.644 42.798 -2.154 RESID 82 (F): H 6.529 6.529 8.270 -1.741 RESID 83 (V): N 125.079 125.079 124.371 0.708 RESID 83 (V): HA 3.286 3.286 3.955 -0.669 RESID 83 (V): C 174.444 174.444 175.874 -1.430 RESID 83 (V): CA 64.273 64.273 62.702 1.571 RESID 83 (V): CB 31.352 31.352 32.231 -0.879 RESID 83 (V): H 7.739 7.739 7.876 -0.137 RESID 84 (G): C 172.113 172.113 173.033 -0.920 RESID 84 (G): CA 42.836 42.836 45.073 -2.237 RESID 85 (I): N 120.758 120.758 121.774 -1.016 RESID 85 (I): HA 4.136 4.136 4.555 -0.419 RESID 85 (I): C 175.103 175.103 176.192 -1.089 RESID 85 (I): CA 59.390 59.390 60.511 -1.121 RESID 85 (I): CB 39.528 39.528 39.791 -0.263 RESID 85 (I): H 8.327 8.327 8.670 -0.343 RESID 86 (K): N 127.466 127.466 127.921 -0.455 RESID 86 (K): HA 3.972 3.972 4.298 -0.326 RESID 86 (K): C 178.442 178.442 176.603 1.839 RESID 86 (K): CA 58.619 58.619 57.620 0.999 RESID 86 (K): CB 32.343 32.343 32.821 -0.478 RESID 86 (K): H 8.518 8.518 8.629 -0.111 RESID 87 (K): N 120.309 120.309 122.411 -2.102 RESID 87 (K): HA 4.247 4.247 4.380 -0.133 RESID 87 (K): C 177.569 177.569 177.318 0.251 RESID 87 (K): CA 56.865 56.865 55.290 1.575 RESID 87 (K): CB 32.531 32.531 32.306 0.225 RESID 87 (K): H 8.368 8.368 8.036 0.332 RESID 88 (K): N 129.999 129.999 126.712 3.287 RESID 88 (K): HA 3.562 3.562 3.870 -0.308 RESID 88 (K): C 177.664 177.664 178.314 -0.650 RESID 88 (K): CA 60.314 60.314 59.846 0.467 RESID 88 (K): CB 32.083 32.083 31.997 0.086 RESID 88 (K): H 9.151 9.151 8.956 0.195 RESID 89 (E): N 117.925 117.925 120.090 -2.165 RESID 89 (E): HA 3.899 3.899 4.182 -0.283 RESID 89 (E): C 177.911 177.911 178.753 -0.842 RESID 89 (E): CA 59.760 59.760 59.397 0.363 RESID 89 (E): CB 28.814 28.814 28.824 -0.010 RESID 89 (E): H 9.462 9.462 8.740 0.722 RESID 90 (E): N 116.437 116.437 118.315 -1.878 RESID 90 (E): HA 4.198 4.198 4.073 0.125 RESID 90 (E): C 178.730 178.730 179.514 -0.784 RESID 90 (E): CA 58.277 58.277 59.559 -1.282 RESID 90 (E): CB 29.990 29.990 29.041 0.949 RESID 90 (E): H 6.347 6.347 8.563 -2.216 RESID 91 (R): N 117.405 117.405 118.549 -1.144 RESID 91 (R): HA 3.740 3.740 3.950 -0.210 RESID 91 (R): C 177.430 177.430 178.598 -1.168 RESID 91 (R): CA 61.182 61.182 59.814 1.368 RESID 91 (R): CB 31.106 31.106 30.132 0.974 RESID 91 (R): H 7.423 7.423 8.151 -0.728 RESID 92 (A): N 120.161 120.161 121.692 -1.531 RESID 92 (A): HA 3.970 3.970 4.212 -0.242 RESID 92 (A): C 181.044 181.044 179.813 1.231 RESID 92 (A): CA 55.281 55.281 54.835 0.446 RESID 92 (A): CB 17.539 17.539 18.141 -0.602 RESID 92 (A): H 8.668 8.668 7.973 0.695 RESID 93 (D): N 122.101 122.101 120.419 1.682 RESID 93 (D): HA 4.208 4.208 4.542 -0.334 RESID 93 (D): C 177.634 177.634 178.366 -0.732 RESID 93 (D): CA 58.147 58.147 57.782 0.364 RESID 93 (D): CB 39.552 39.552 40.882 -1.330 RESID 93 (D): H 8.153 8.153 8.023 0.130 RESID 94 (L): N 121.208 121.208 122.500 -1.292 RESID 94 (L): HA 4.205 4.205 4.108 0.097 RESID 94 (L): C 178.395 178.395 178.877 -0.482 RESID 94 (L): CA 58.295 58.295 58.112 0.183 RESID 94 (L): CB 41.711 41.711 42.260 -0.549 RESID 94 (L): H 8.183 8.183 8.111 0.072 RESID 95 (I): N 120.159 120.159 118.078 2.081 RESID 95 (I): HA 3.609 3.609 3.631 -0.022 RESID 95 (I): C 176.351 176.351 177.477 -1.126 RESID 95 (I): CA 66.222 66.222 65.294 0.928 RESID 95 (I): CB 37.668 37.668 37.543 0.125 RESID 95 (I): H 8.974 8.974 8.500 0.474 RESID 96 (A): N 123.001 123.001 123.535 -0.534 RESID 96 (A): HA 4.026 4.026 3.916 0.110 RESID 96 (A): C 180.700 180.700 179.233 1.467 RESID 96 (A): CA 54.933 54.933 55.174 -0.241 RESID 96 (A): CB 16.970 16.970 18.095 -1.125 RESID 96 (A): H 7.974 7.974 7.625 0.349 RESID 97 (Y): N 118.224 118.224 120.017 -1.793 RESID 97 (Y): HA 4.197 4.197 4.095 0.102 RESID 97 (Y): C 176.278 176.278 177.448 -1.170 RESID 97 (Y): CA 61.456 61.456 59.358 2.098 RESID 97 (Y): CB 36.943 36.943 38.123 -1.180 RESID 97 (Y): H 8.089 8.089 8.119 -0.030 RESID 98 (L): N 119.118 119.118 118.896 0.222 RESID 98 (L): HA 3.334 3.334 3.377 -0.043 RESID 98 (L): C 179.188 179.188 178.900 0.288 RESID 98 (L): CA 57.650 57.650 57.886 -0.236 RESID 98 (L): CB 41.645 41.645 41.490 0.155 RESID 98 (L): H 8.982 8.982 8.563 0.419 RESID 99 (K): N 123.889 123.889 118.940 4.949 RESID 99 (K): HA 2.549 2.549 3.215 -0.666 RESID 99 (K): C 176.653 176.653 178.994 -2.341 RESID 99 (K): CA 59.190 59.190 59.112 0.078 RESID 99 (K): CB 31.869 31.869 31.872 -0.003 RESID 99 (K): H 8.945 8.945 8.222 0.723 RESID 100 (K): N 116.726 116.726 119.110 -2.384 RESID 100 (K): HA 3.976 3.976 4.032 -0.056 RESID 100 (K): C 178.363 178.363 177.978 0.385 RESID 100 (K): CA 57.655 57.655 58.465 -0.810 RESID 100 (K): CB 33.175 33.175 32.447 0.728 RESID 100 (K): H 6.724 6.724 7.639 -0.915 RESID 101 (A): N 119.416 119.416 118.721 0.695 RESID 101 (A): HA 3.795 3.795 4.726 -0.931 RESID 101 (A): C 179.576 179.576 179.302 0.274 RESID 101 (A): CA 54.401 54.401 53.863 0.538 RESID 101 (A): CB 18.353 18.353 19.673 -1.320 RESID 101 (A): H 8.539 8.539 8.141 0.398 RESID 102 (T): N 101.974 101.974 112.124 -10.150 RESID 102 (T): HA 4.157 4.157 4.038 0.119 RESID 102 (T): C 172.872 172.872 175.250 -2.378 RESID 102 (T): CA 61.954 61.954 65.773 -3.819 RESID 102 (T): CB 69.403 69.403 68.308 1.095 RESID 102 (T): H 7.810 7.810 8.313 -0.503 RESID 103 (N): N 118.372 118.372 118.160 0.212 RESID 103 (N): HA 4.767 4.767 4.709 0.058 RESID 103 (N): C 173.663 173.663 175.538 -1.875 RESID 103 (N): CA 52.469 52.469 53.426 -0.957 RESID 103 (N): CB 41.376 41.376 38.655 2.721 RESID 103 (N): H 6.968 6.968 8.111 -1.143 N HA C CA CB H RESID 3 (V): 5.040 -0.356 0.173 0.677 0.004 0.165 RESID 4 (E): 1.266 -0.139 1.882 0.464 -1.119 -0.263 RESID 5 (K): 2.018 -0.319 1.652 1.866 0.148 0.512 RESID 6 (G): -0.878 ----- -2.127 -0.482 ----- 0.488 RESID 7 (K): 2.522 -1.292 -1.361 -0.556 0.131 -0.118 RESID 8 (K): -1.303 -0.375 0.126 0.874 -0.547 -0.582 RESID 9 (I): -1.500 -0.293 -0.541 3.304 0.477 0.107 RESID 10 (F): -1.218 -0.369 0.796 0.380 -0.111 0.804 RESID 11 (I): 3.661 -0.445 1.523 0.873 -0.327 0.206 RESID 12 (M): -0.882 -0.042 0.630 0.428 0.408 0.434 RESID 13 (K): -2.020 0.456 -0.023 -1.031 0.484 0.896 RESID 14 (C): -1.706 0.752 2.032 -5.753 7.573 -0.342 RESID 15 (S): -3.070 -0.268 -1.175 -0.867 -0.807 -0.841 RESID 16 (Q): 4.014 -0.267 -0.039 0.262 -0.550 0.403 RESID 17 (C): -2.796 -0.654 -3.056 -5.463 8.018 -0.951 RESID 18 (H): -5.193 -1.794 ----- -2.089 -0.377 -1.968 RESID 19 (T): -4.742 -0.472 0.707 -3.267 -0.560 -0.871 RESID 20 (V): -5.910 -1.065 -1.438 0.727 1.205 -0.973 RESID 21 (E): ----- -0.023 1.097 -0.070 -0.908 ----- RESID 22 (K): 2.031 -1.058 -0.687 -0.461 -1.498 0.133 RESID 23 (G): 5.799 ----- 0.542 0.417 ----- 0.501 RESID 24 (G): -2.621 ----- -1.271 -0.508 ----- 0.148 RESID 25 (K): -2.527 -0.807 2.317 0.833 -3.635 -0.193 RESID 26 (H): 1.849 -0.372 0.128 -1.046 0.495 -0.169 RESID 27 (K): 2.106 -0.236 -0.219 -0.263 -2.645 -0.657 RESID 28 (T): ----- -0.158 -0.489 2.074 0.806 ----- RESID 29 (G): -1.710 ----- -2.268 -1.836 ----- -0.005 RESID 30 (P): ----- -0.900 ----- -2.366 -1.980 ----- RESID 31 (N): ----- -0.841 0.297 1.201 1.233 1.930 RESID 32 (L): 5.474 0.048 -0.641 -2.189 1.826 0.030 RESID 33 (H): 1.639 -0.644 0.751 3.232 -1.353 -0.444 RESID 34 (G): -0.500 ----- -0.230 -0.370 ----- 0.474 RESID 35 (L): -1.354 -0.531 -0.092 -0.101 1.268 -0.692 RESID 36 (F): -2.656 -0.921 -0.775 0.319 -2.834 0.729 RESID 37 (G): 0.764 ----- -0.136 -0.490 ----- 0.331 RESID 38 (R): 5.061 -0.290 0.052 1.432 -0.263 0.628 RESID 39 (K): 3.605 0.703 -4.322 -0.507 -0.763 -0.316 RESID 40 (T): 1.659 -0.253 1.011 1.289 -2.782 -0.650 RESID 41 (G): 5.325 ----- 0.096 -0.216 ----- 0.322 RESID 42 (Q): 1.900 -0.184 -0.025 -0.602 -1.139 -0.333 RESID 43 (A): -0.156 -0.341 -1.132 0.501 -0.652 0.170 RESID 44 (P): ----- 0.139 0.430 -1.050 -0.454 ----- RESID 45 (G): 6.895 ----- 0.071 0.379 ----- 0.506 RESID 46 (Y): -0.409 -0.602 0.043 0.564 -0.529 0.059 RESID 50 (A): -4.026 -0.735 0.171 1.674 -0.925 -0.260 RESID 51 (A): ----- 0.074 -0.107 -1.202 -0.400 ----- RESID 52 (N): 4.200 -0.339 0.246 0.316 0.873 -0.198 RESID 53 (K): -0.460 -0.549 0.871 -0.324 -1.471 -0.009 RESID 54 (N): -1.627 -0.131 0.104 -1.191 -0.892 0.106 RESID 55 (K): 3.111 -0.448 2.076 1.778 -2.069 0.274 RESID 56 (G): ----- ----- ----- 1.216 ----- ----- RESID 57 (I): ----- -0.388 -0.780 -0.594 -3.118 ----- RESID 58 (I): 6.217 0.419 1.766 -1.832 0.261 -0.003 RESID 59 (W): 7.508 0.410 0.188 0.829 2.434 0.825 RESID 60 (G): 1.092 ----- -2.094 0.895 ----- 0.220 RESID 61 (E): 0.759 -0.133 -0.964 1.486 -0.407 0.649 RESID 62 (D): 1.769 -0.275 1.995 1.758 -1.140 -0.190 RESID 63 (T): -1.698 -0.264 2.297 -1.101 -0.858 0.728 RESID 64 (L): -1.120 0.032 0.009 0.569 0.522 0.362 RESID 65 (M): 1.497 -0.275 0.281 -1.707 -1.056 0.205 RESID 66 (E): -3.688 -0.072 0.446 -0.373 0.859 -1.279 RESID 67 (Y): -1.312 -0.306 -1.539 -1.587 1.504 0.350 RESID 68 (L): -9.254 -0.992 -2.259 -2.235 -0.474 -0.444 RESID 69 (E): -0.162 -0.454 -0.093 -0.484 -0.956 -1.508 RESID 70 (N): -6.168 -1.333 -0.886 0.508 -2.118 -1.610 RESID 71 (P): ----- -0.572 -1.744 0.322 -1.986 ----- RESID 72 (K): -3.032 -0.392 -0.648 -1.420 0.454 -0.539 RESID 73 (K): -1.661 -0.320 -1.435 -0.827 0.734 -0.531 RESID 74 (Y): 0.173 -0.099 0.522 -0.371 -0.619 -0.630 RESID 75 (I): -3.403 -0.429 6.185 -0.087 -2.094 0.010 RESID 76 (P): ----- -0.212 1.798 0.952 1.090 ----- RESID 77 (G): -2.574 ----- 0.830 -1.497 ----- 0.337 RESID 78 (T): -0.132 -0.350 -2.295 0.985 -2.256 0.306 RESID 79 (K): ----- 0.080 -0.892 -0.755 -0.126 ----- RESID 80 (M): 2.221 -1.451 -3.871 -0.371 -5.698 -0.013 RESID 81 (I): 2.322 -0.863 -1.400 -1.024 -1.327 -0.600 RESID 82 (F): -4.192 -0.487 -0.086 -1.111 -2.154 -1.741 RESID 83 (V): 0.708 -0.669 -1.430 1.571 -0.879 -0.137 RESID 84 (G): ----- ----- -0.920 -2.237 ----- ----- RESID 85 (I): -1.016 -0.419 -1.089 -1.121 -0.263 -0.343 RESID 86 (K): -0.455 -0.326 1.839 0.999 -0.478 -0.111 RESID 87 (K): -2.102 -0.133 0.251 1.575 0.225 0.332 RESID 88 (K): 3.287 -0.308 -0.650 0.467 0.086 0.195 RESID 89 (E): -2.165 -0.283 -0.842 0.363 -0.010 0.722 RESID 90 (E): -1.878 0.125 -0.784 -1.282 0.949 -2.216 RESID 91 (R): -1.144 -0.210 -1.168 1.368 0.974 -0.728 RESID 92 (A): -1.531 -0.242 1.231 0.446 -0.602 0.695 RESID 93 (D): 1.682 -0.334 -0.732 0.364 -1.330 0.130 RESID 94 (L): -1.292 0.097 -0.482 0.183 -0.549 0.072 RESID 95 (I): 2.081 -0.022 -1.126 0.928 0.125 0.474 RESID 96 (A): -0.534 0.110 1.467 -0.241 -1.125 0.349 RESID 97 (Y): -1.793 0.102 -1.170 2.098 -1.180 -0.030 RESID 98 (L): 0.222 -0.043 0.288 -0.236 0.155 0.419 RESID 99 (K): 4.949 -0.666 -2.341 0.078 -0.003 0.723 RESID 100 (K): -2.384 -0.056 0.385 -0.810 0.728 -0.915 RESID 101 (A): 0.695 -0.931 0.274 0.538 -1.320 0.398 RESID 102 (T): -10.150 0.119 -2.378 -3.819 1.095 -0.503 RESID 103 (N): 0.212 0.058 -1.875 -0.957 2.721 -1.143 DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 87 Average Difference: 0.031 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.670 ppm Count: 111 Average Difference: 0.316 +/- 0.593 ppm DATA CS_STAT_INFO C RMS: 1.468 ppm Count: 96 Average Difference: 0.189 +/- 1.463 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 99 Average Difference: 0.159 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.835 ppm Count: 87 Average Difference: 0.305 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 88 Average Difference: 0.072 +/- 0.692 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 120.898 3.793 RESID 2 (D): HA 4.775 4.775 4.929 -0.154 RESID 2 (D): C 175.662 175.662 175.428 0.234 RESID 2 (D): CA 52.772 52.772 52.773 -0.001 RESID 2 (D): CB 42.313 42.313 42.363 -0.050 RESID 2 (D): H 9.541 9.541 8.511 1.030 RESID 3 (V): N 123.739 123.739 118.785 4.954 RESID 3 (V): HA 3.550 3.550 3.921 -0.371 RESID 3 (V): C 177.302 177.302 177.555 -0.253 RESID 3 (V): CA 65.946 65.946 65.464 0.482 RESID 3 (V): CB 31.965 31.965 31.959 0.006 RESID 3 (V): H 8.569 8.569 8.352 0.217 RESID 4 (E): N 120.310 120.310 119.323 0.987 RESID 4 (E): HA 4.008 4.008 3.992 0.016 RESID 4 (E): C 180.515 180.515 178.863 1.652 RESID 4 (E): CA 58.963 58.963 59.322 -0.358 RESID 4 (E): CB 28.479 28.479 29.361 -0.882 RESID 4 (E): H 8.083 8.083 7.914 0.169 RESID 5 (K): N 121.058 121.058 117.979 3.079 RESID 5 (K): HA 3.899 3.899 4.251 -0.352 RESID 5 (K): C 180.515 180.515 179.203 1.312 RESID 5 (K): CA 59.459 59.459 57.195 2.264 RESID 5 (K): CB 32.454 32.454 32.171 0.283 RESID 5 (K): H 8.096 8.096 7.624 0.472 RESID 6 (G): N 107.193 107.193 108.760 -1.567 RESID 6 (G): C 174.012 174.012 175.720 -1.708 RESID 6 (G): CA 46.479 46.479 46.865 -0.386 RESID 6 (G): H 8.709 8.709 8.205 0.504 RESID 7 (K): N 124.124 124.124 121.258 2.866 RESID 7 (K): HA 2.160 2.160 3.082 -0.922 RESID 7 (K): C 177.457 177.457 178.660 -1.203 RESID 7 (K): CA 59.052 59.052 59.562 -0.510 RESID 7 (K): CB 32.105 32.105 31.779 0.326 RESID 7 (K): H 8.039 8.039 7.850 0.189 RESID 8 (K): N 116.732 116.732 118.274 -1.542 RESID 8 (K): HA 3.815 3.815 4.091 -0.276 RESID 8 (K): C 179.228 179.228 179.032 0.196 RESID 8 (K): CA 59.322 59.322 58.586 0.736 RESID 8 (K): CB 31.815 31.815 31.917 -0.102 RESID 8 (K): H 6.958 6.958 7.633 -0.675 RESID 9 (I): N 119.269 119.269 119.544 -0.275 RESID 9 (I): HA 3.719 3.719 3.978 -0.259 RESID 9 (I): C 177.006 177.006 177.964 -0.958 RESID 9 (I): CA 65.105 65.105 62.003 3.102 RESID 9 (I): CB 37.562 37.562 36.913 0.650 RESID 9 (I): H 7.681 7.681 7.545 0.136 RESID 10 (F): N 120.908 120.908 122.292 -1.384 RESID 10 (F): HA 3.973 3.973 4.379 -0.406 RESID 10 (F): C 178.820 178.820 177.818 1.002 RESID 10 (F): CA 62.164 62.164 61.967 0.197 RESID 10 (F): CB 39.377 39.377 39.709 -0.332 RESID 10 (F): H 8.635 8.635 7.751 0.884 RESID 11 (I): N 121.053 121.053 118.321 2.732 RESID 11 (I): HA 3.316 3.316 3.809 -0.493 RESID 11 (I): C 178.867 178.867 177.479 1.388 RESID 11 (I): CA 65.622 65.622 64.562 1.060 RESID 11 (I): CB 37.617 37.617 37.968 -0.351 RESID 11 (I): H 8.834 8.834 8.569 0.265 RESID 12 (M): N 117.328 117.328 118.367 -1.039 RESID 12 (M): HA 4.219 4.219 4.293 -0.074 RESID 12 (M): C 177.972 177.972 177.376 0.596 RESID 12 (M): CA 58.560 58.560 57.775 0.785 RESID 12 (M): CB 33.675 33.675 32.844 0.831 RESID 12 (M): H 8.047 8.047 7.921 0.126 RESID 13 (K): N 113.452 113.452 115.682 -2.230 RESID 13 (K): HA 4.935 4.935 4.533 0.402 RESID 13 (K): C 177.353 177.353 176.990 0.363 RESID 13 (K): CA 57.260 57.260 57.218 0.042 RESID 13 (K): CB 35.199 35.199 34.517 0.682 RESID 13 (K): H 9.016 9.016 7.753 1.263 RESID 14 (C): N 115.390 115.390 116.283 -0.893 RESID 14 (C): HA 5.296 5.296 4.537 0.759 RESID 14 (C): C 177.723 177.723 175.553 2.170 RESID 14 (C): CA 54.119 54.119 58.395 -4.277 RESID 14 (C): CB 36.784 36.784 29.092 7.692 RESID 14 (C): H 8.130 8.130 8.151 -0.021 RESID 15 (S): N 114.347 114.347 117.385 -3.038 RESID 15 (S): HA 3.768 3.768 4.375 -0.607 RESID 15 (S): C 174.272 174.272 175.913 -1.641 RESID 15 (S): CA 60.587 60.587 61.321 -0.734 RESID 15 (S): CB 62.483 62.483 63.375 -0.892 RESID 15 (S): H 7.297 7.297 8.039 -0.742 RESID 16 (Q): N 120.608 120.608 117.589 3.019 RESID 16 (Q): HA 3.909 3.909 4.265 -0.356 RESID 16 (Q): C 176.559 176.559 176.477 0.082 RESID 16 (Q): CA 57.938 57.938 57.684 0.254 RESID 16 (Q): CB 27.900 27.900 28.528 -0.628 RESID 16 (Q): H 8.879 8.879 8.527 0.352 RESID 17 (C): N 112.857 112.857 115.869 -3.012 RESID 17 (C): HA 4.084 4.084 4.777 -0.693 RESID 17 (C): C 171.419 171.419 174.821 -3.402 RESID 17 (C): CA 53.967 53.967 59.641 -5.674 RESID 17 (C): CB 38.172 38.172 30.087 8.085 RESID 17 (C): H 6.805 6.805 7.904 -1.099 RESID 18 (H): N 113.603 113.603 119.365 -5.762 RESID 18 (H): HA 3.622 3.622 5.158 -1.536 RESID 18 (H): CA 53.514 53.514 56.483 -2.969 RESID 18 (H): CB 31.916 31.916 31.525 0.391 RESID 18 (H): H 6.223 6.223 8.396 -2.173 RESID 19 (T): N 109.280 109.280 113.555 -4.275 RESID 19 (T): HA 4.413 4.413 4.917 -0.504 RESID 19 (T): C 174.026 174.026 173.919 0.107 RESID 19 (T): CA 58.557 58.557 62.059 -3.502 RESID 19 (T): CB 71.176 71.176 71.073 0.103 RESID 19 (T): H 7.636 7.636 8.358 -0.722 RESID 20 (V): N 110.620 110.620 121.302 -10.682 RESID 20 (V): HA 3.765 3.765 4.774 -1.009 RESID 20 (V): C 173.470 173.470 175.099 -1.629 RESID 20 (V): CA 60.794 60.794 60.603 0.191 RESID 20 (V): CB 33.427 33.427 29.669 3.757 RESID 20 (V): H 7.675 7.675 8.594 -0.919 RESID 21 (E): HA 4.134 4.134 4.395 -0.261 RESID 21 (E): C 177.538 177.538 175.979 1.559 RESID 21 (E): CA 56.452 56.452 55.064 1.388 RESID 21 (E): CB 29.646 29.646 31.416 -1.770 RESID 22 (K): N 126.123 126.123 126.860 -0.737 RESID 22 (K): HA 3.052 3.052 3.910 -0.858 RESID 22 (K): C 177.538 177.538 177.817 -0.279 RESID 22 (K): CA 57.749 57.749 58.067 -0.318 RESID 22 (K): CB 30.941 30.941 32.617 -1.675 RESID 22 (K): H 8.717 8.717 8.765 -0.048 RESID 23 (G): N 117.177 117.177 111.913 5.264 RESID 23 (G): C 174.531 174.531 174.487 0.044 RESID 23 (G): CA 44.906 44.906 44.565 0.341 RESID 23 (G): H 9.078 9.078 8.775 0.303 RESID 24 (G): N 107.042 107.042 108.452 -1.410 RESID 24 (G): C 172.234 172.234 173.289 -1.055 RESID 24 (G): CA 44.146 44.146 44.809 -0.662 RESID 24 (G): H 7.730 7.730 7.681 0.049 RESID 25 (K): N 118.452 118.452 120.175 -1.723 RESID 25 (K): HA 3.833 3.833 4.534 -0.701 RESID 25 (K): C 178.209 178.209 174.948 3.261 RESID 25 (K): CA 55.712 55.712 54.731 0.981 RESID 25 (K): CB 32.861 32.861 36.424 -3.563 RESID 25 (K): H 8.222 8.222 8.268 -0.046 RESID 26 (H): N 122.465 122.465 120.818 1.647 RESID 26 (H): HA 4.192 4.192 5.252 -1.060 RESID 26 (H): C 175.081 175.081 175.414 -0.333 RESID 26 (H): CA 55.813 55.813 55.213 0.600 RESID 26 (H): CB 30.173 30.173 30.010 0.163 RESID 26 (H): H 8.545 8.545 8.509 0.036 RESID 27 (K): N 126.571 126.571 124.643 1.928 RESID 27 (K): HA 4.370 4.370 4.554 -0.184 RESID 27 (K): C 175.781 175.781 176.095 -0.314 RESID 27 (K): CA 55.066 55.066 55.576 -0.510 RESID 27 (K): CB 30.731 30.731 33.361 -2.630 RESID 27 (K): H 7.439 7.439 8.019 -0.580 RESID 28 (T): HA 4.017 4.017 4.148 -0.131 RESID 28 (T): C 174.931 174.931 175.158 -0.227 RESID 28 (T): CA 67.083 67.083 64.850 2.232 RESID 28 (T): CB 69.766 69.766 68.900 0.866 RESID 29 (G): N 106.150 106.150 107.337 -1.187 RESID 29 (G): C 169.328 169.328 171.884 -2.556 RESID 29 (G): CA 40.882 40.882 42.860 -1.978 RESID 29 (G): H 7.548 7.548 7.444 0.104 RESID 30 (P): HA 3.590 3.590 3.969 -0.379 RESID 30 (P): CA 60.269 60.269 61.717 -1.448 RESID 30 (P): CB 31.020 31.020 32.582 -1.562 RESID 31 (N): HA 4.023 4.023 4.628 -0.605 RESID 31 (N): C 176.303 176.303 176.620 -0.317 RESID 31 (N): CA 54.344 54.344 55.410 -1.066 RESID 31 (N): CB 39.785 39.785 38.700 1.085 RESID 31 (N): H 10.198 10.198 8.599 1.599 RESID 32 (L): N 121.653 121.653 114.550 7.103 RESID 32 (L): HA 3.867 3.867 3.881 -0.014 RESID 32 (L): C 174.533 174.533 175.303 -0.770 RESID 32 (L): CA 53.287 53.287 55.702 -2.415 RESID 32 (L): CB 42.520 42.520 41.160 1.360 RESID 32 (L): H 7.889 7.889 8.012 -0.123 RESID 33 (H): N 119.860 119.860 117.196 2.664 RESID 33 (H): HA 3.707 3.707 4.493 -0.786 RESID 33 (H): C 176.992 176.992 176.485 0.507 RESID 33 (H): CA 60.491 60.491 57.426 3.065 RESID 33 (H): CB 28.223 28.223 30.037 -1.814 RESID 33 (H): H 7.445 7.445 7.757 -0.312 RESID 34 (G): N 114.645 114.645 112.795 1.850 RESID 34 (G): C 174.473 174.473 174.756 -0.283 RESID 34 (G): CA 45.713 45.713 46.320 -0.607 RESID 34 (G): H 8.763 8.763 8.808 -0.045 RESID 35 (L): N 117.774 117.774 119.192 -1.418 RESID 35 (L): HA 3.527 3.527 4.118 -0.591 RESID 35 (L): C 176.507 176.507 176.345 0.162 RESID 35 (L): CA 57.459 57.459 57.434 0.025 RESID 35 (L): CB 43.808 43.808 42.440 1.368 RESID 35 (L): H 7.010 7.010 7.502 -0.492 RESID 36 (F): N 113.600 113.600 116.908 -3.308 RESID 36 (F): HA 3.848 3.848 4.662 -0.814 RESID 36 (F): C 176.553 176.553 176.947 -0.394 RESID 36 (F): CA 59.702 59.702 59.092 0.610 RESID 36 (F): CB 36.223 36.223 38.574 -2.350 RESID 36 (F): H 8.694 8.694 7.885 0.809 RESID 37 (G): N 112.857 112.857 113.367 -0.510 RESID 37 (G): C 173.382 173.382 173.749 -0.367 RESID 37 (G): CA 44.455 44.455 44.963 -0.508 RESID 37 (G): H 8.839 8.839 8.206 0.633 RESID 38 (R): N 124.035 124.035 117.525 6.510 RESID 38 (R): HA 4.449 4.449 4.786 -0.337 RESID 38 (R): C 174.415 174.415 174.244 0.171 RESID 38 (R): CA 55.764 55.764 54.043 1.721 RESID 38 (R): CB 32.411 32.411 32.764 -0.353 RESID 38 (R): H 8.215 8.215 7.766 0.449 RESID 39 (K): N 123.290 123.290 118.905 4.385 RESID 39 (K): HA 4.847 4.847 4.201 0.646 RESID 39 (K): C 172.219 172.219 176.726 -4.507 RESID 39 (K): CA 55.199 55.199 56.082 -0.883 RESID 39 (K): CB 33.682 33.682 33.486 0.196 RESID 39 (K): H 8.147 8.147 8.494 -0.347 RESID 40 (T): N 113.158 113.158 111.199 1.959 RESID 40 (T): HA 4.463 4.463 4.651 -0.188 RESID 40 (T): C 175.638 175.638 174.878 0.760 RESID 40 (T): CA 61.920 61.920 60.736 1.184 RESID 40 (T): CB 68.539 68.539 71.233 -2.694 RESID 40 (T): H 7.804 7.804 8.211 -0.407 RESID 41 (G): N 111.811 111.811 107.481 4.330 RESID 41 (G): C 174.720 174.720 174.733 -0.013 RESID 41 (G): CA 46.409 46.409 46.166 0.243 RESID 41 (G): H 9.040 9.040 8.631 0.409 RESID 42 (Q): N 117.180 117.180 114.725 2.455 RESID 42 (Q): HA 4.354 4.354 4.376 -0.022 RESID 42 (Q): C 175.152 175.152 174.672 0.480 RESID 42 (Q): CA 54.615 54.615 55.630 -1.015 RESID 42 (Q): CB 28.977 28.977 29.913 -0.936 RESID 42 (Q): H 8.084 8.084 8.338 -0.254 RESID 43 (A): N 125.825 125.825 124.978 0.847 RESID 43 (A): HA 4.536 4.536 4.695 -0.159 RESID 43 (A): C 175.308 175.308 177.208 -1.900 RESID 43 (A): CA 49.991 49.991 50.989 -0.997 RESID 43 (A): CB 18.488 18.488 18.409 0.079 RESID 43 (A): H 8.063 8.063 7.942 0.121 RESID 44 (P): HA 4.356 4.356 4.210 0.146 RESID 44 (P): C 178.294 178.294 177.013 1.281 RESID 44 (P): CA 63.456 63.456 64.448 -0.992 RESID 44 (P): CB 31.514 31.514 31.791 -0.277 RESID 45 (G): N 112.024 112.024 103.370 8.654 RESID 45 (G): C 173.301 173.301 172.975 0.326 RESID 45 (G): CA 45.350 45.350 44.752 0.598 RESID 45 (G): H 8.831 8.831 7.953 0.878 RESID 46 (Y): N 120.307 120.307 119.957 0.350 RESID 46 (Y): HA 4.192 4.192 4.721 -0.529 RESID 46 (Y): C 174.910 174.910 174.748 0.162 RESID 46 (Y): CA 57.515 57.515 57.377 0.138 RESID 46 (Y): CB 39.539 39.539 40.455 -0.916 RESID 46 (Y): H 7.661 7.661 7.765 -0.104 RESID 50 (A): N 125.381 125.381 126.887 -1.506 RESID 50 (A): HA 4.166 4.166 4.741 -0.575 RESID 50 (A): C 178.430 178.430 178.565 -0.135 RESID 50 (A): CA 53.813 53.813 52.375 1.438 RESID 50 (A): CB 17.942 17.942 19.314 -1.373 RESID 50 (A): H 8.507 8.507 8.565 -0.058 RESID 51 (A): HA 3.993 3.993 3.993 -0.000 RESID 51 (A): C 178.634 178.634 179.327 -0.693 RESID 51 (A): CA 53.932 53.932 54.585 -0.653 RESID 51 (A): CB 18.249 18.249 18.502 -0.253 RESID 52 (N): N 117.178 117.178 115.339 1.839 RESID 52 (N): HA 4.329 4.329 4.485 -0.156 RESID 52 (N): C 176.255 176.255 176.854 -0.599 RESID 52 (N): CA 55.769 55.769 55.605 0.164 RESID 52 (N): CB 39.253 39.253 38.572 0.681 RESID 52 (N): H 8.286 8.286 8.609 -0.323 RESID 53 (K): N 120.164 120.164 119.082 1.082 RESID 53 (K): HA 3.728 3.728 4.172 -0.444 RESID 53 (K): C 177.676 177.676 175.807 1.869 RESID 53 (K): CA 58.402 58.402 57.865 0.537 RESID 53 (K): CB 32.296 32.296 33.062 -0.766 RESID 53 (K): H 8.152 8.152 7.743 0.409 RESID 54 (N): N 116.286 116.286 116.726 -0.440 RESID 54 (N): HA 4.389 4.389 4.785 -0.396 RESID 54 (N): C 175.501 175.501 175.447 0.054 RESID 54 (N): CA 53.488 53.488 53.419 0.070 RESID 54 (N): CB 38.101 38.101 39.081 -0.980 RESID 54 (N): H 8.553 8.553 7.567 0.986 RESID 55 (K): N 121.354 121.354 120.395 0.959 RESID 55 (K): HA 4.032 4.032 4.216 -0.184 RESID 55 (K): C 177.422 177.422 177.500 -0.078 RESID 55 (K): CA 56.818 56.818 56.262 0.556 RESID 55 (K): CB 31.536 31.536 32.204 -0.668 RESID 55 (K): H 7.634 7.634 7.831 -0.197 RESID 56 (G): CA 46.052 46.052 45.576 0.476 RESID 57 (I): HA 4.042 4.042 4.400 -0.358 RESID 57 (I): C 173.923 173.923 174.178 -0.255 RESID 57 (I): CA 58.621 58.621 58.249 0.371 RESID 57 (I): CB 38.366 38.366 40.483 -2.117 RESID 58 (I): N 121.053 121.053 115.814 5.239 RESID 58 (I): HA 4.082 4.082 4.206 -0.124 RESID 58 (I): C 177.495 177.495 175.885 1.610 RESID 58 (I): CA 58.867 58.867 60.191 -1.324 RESID 58 (I): CB 38.504 38.504 38.656 -0.152 RESID 58 (I): H 7.988 7.988 7.782 0.206 RESID 59 (W): N 130.896 130.896 122.379 8.517 RESID 59 (W): HA 4.829 4.829 4.312 0.516 RESID 59 (W): C 175.793 175.793 175.610 0.183 RESID 59 (W): CA 57.229 57.229 57.962 -0.733 RESID 59 (W): CB 29.908 29.908 28.333 1.575 RESID 59 (W): H 8.931 8.931 8.035 0.896 RESID 60 (G): N 111.218 111.218 110.331 0.887 RESID 60 (G): C 171.636 171.636 173.673 -2.037 RESID 60 (G): CA 44.214 44.214 44.489 -0.275 RESID 60 (G): H 7.839 7.839 7.664 0.175 RESID 61 (E): N 120.606 120.606 119.382 1.224 RESID 61 (E): HA 3.858 3.858 4.047 -0.189 RESID 61 (E): C 177.011 177.011 178.264 -1.253 RESID 61 (E): CA 62.088 62.088 60.178 1.909 RESID 61 (E): CB 29.364 29.364 29.777 -0.413 RESID 61 (E): H 9.619 9.619 8.879 0.740 RESID 62 (D): N 114.943 114.943 116.245 -1.302 RESID 62 (D): HA 4.334 4.334 4.547 -0.213 RESID 62 (D): C 179.228 179.228 177.570 1.658 RESID 62 (D): CA 57.208 57.208 56.684 0.524 RESID 62 (D): CB 39.477 39.477 40.487 -1.010 RESID 62 (D): H 8.396 8.396 8.697 -0.301 RESID 63 (T): N 112.857 112.857 117.392 -4.535 RESID 63 (T): HA 4.116 4.116 4.291 -0.175 RESID 63 (T): C 177.971 177.971 176.363 1.608 RESID 63 (T): CA 63.601 63.601 65.536 -1.935 RESID 63 (T): CB 68.918 68.918 69.220 -0.302 RESID 63 (T): H 8.246 8.246 7.337 0.909 RESID 64 (L): N 121.355 121.355 122.378 -1.023 RESID 64 (L): HA 4.233 4.233 4.087 0.146 RESID 64 (L): C 178.628 178.628 178.735 -0.107 RESID 64 (L): CA 58.314 58.314 58.375 -0.061 RESID 64 (L): CB 42.355 42.355 41.624 0.731 RESID 64 (L): H 8.809 8.809 8.592 0.217 RESID 65 (M): N 118.519 118.519 115.674 2.845 RESID 65 (M): HA 3.896 3.896 4.294 -0.398 RESID 65 (M): C 177.782 177.782 176.889 0.893 RESID 65 (M): CA 57.910 57.910 58.181 -0.271 RESID 65 (M): CB 31.019 31.019 32.726 -1.707 RESID 65 (M): H 7.934 7.934 7.797 0.137 RESID 66 (E): N 117.027 117.027 118.366 -1.339 RESID 66 (E): HA 3.958 3.958 4.105 -0.147 RESID 66 (E): C 178.928 178.928 178.160 0.768 RESID 66 (E): CA 58.103 58.103 57.628 0.475 RESID 66 (E): CB 29.676 29.676 29.351 0.325 RESID 66 (E): H 6.795 6.795 7.470 -0.675 RESID 67 (Y): N 120.608 120.608 122.062 -1.454 RESID 67 (Y): HA 3.501 3.501 4.042 -0.541 RESID 67 (Y): C 176.312 176.312 177.600 -1.288 RESID 67 (Y): CA 59.911 59.911 61.608 -1.697 RESID 67 (Y): CB 40.118 40.118 38.993 1.125 RESID 67 (Y): H 8.170 8.170 7.908 0.262 RESID 68 (L): N 109.278 109.278 117.598 -8.320 RESID 68 (L): HA 2.986 2.986 4.004 -1.018 RESID 68 (L): C 176.652 176.652 178.832 -2.180 RESID 68 (L): CA 55.211 55.211 56.749 -1.538 RESID 68 (L): CB 41.188 41.188 41.304 -0.116 RESID 68 (L): H 8.108 8.108 8.511 -0.403 RESID 69 (E): N 119.118 119.118 120.345 -1.227 RESID 69 (E): HA 3.860 3.860 4.309 -0.449 RESID 69 (E): C 176.033 176.033 175.854 0.179 RESID 69 (E): CA 58.526 58.526 59.227 -0.701 RESID 69 (E): CB 29.549 29.549 30.279 -0.730 RESID 69 (E): H 6.783 6.783 8.360 -1.577 RESID 70 (N): N 105.553 105.553 110.987 -5.434 RESID 70 (N): HA 4.131 4.131 5.076 -0.945 RESID 70 (N): C 172.247 172.247 172.665 -0.418 RESID 70 (N): CA 51.365 51.365 51.380 -0.015 RESID 70 (N): CB 36.797 36.797 38.603 -1.806 RESID 70 (N): H 6.092 6.092 7.645 -1.553 RESID 71 (P): HA 3.517 3.517 3.935 -0.418 RESID 71 (P): C 176.414 176.414 178.052 -1.638 RESID 71 (P): CA 65.672 65.672 65.455 0.217 RESID 71 (P): CB 29.935 29.935 31.675 -1.740 RESID 72 (K): N 113.454 113.454 116.262 -2.808 RESID 72 (K): HA 3.715 3.715 4.030 -0.315 RESID 72 (K): C 177.234 177.234 178.284 -1.050 RESID 72 (K): CA 57.046 57.046 58.753 -1.707 RESID 72 (K): CB 31.565 31.565 30.803 0.762 RESID 72 (K): H 7.457 7.457 8.776 -1.319 RESID 73 (K): N 118.522 118.522 118.874 -0.352 RESID 73 (K): HA 3.790 3.790 4.132 -0.342 RESID 73 (K): C 176.890 176.890 178.995 -2.105 RESID 73 (K): CA 57.407 57.407 58.452 -1.045 RESID 73 (K): CB 32.899 32.899 32.743 0.156 RESID 73 (K): H 6.855 6.855 7.540 -0.685 RESID 74 (Y): N 118.674 118.674 119.382 -0.708 RESID 74 (Y): HA 4.231 4.231 4.262 -0.031 RESID 74 (Y): C 175.794 175.794 174.734 1.060 RESID 74 (Y): CA 60.721 60.721 60.699 0.022 RESID 74 (Y): CB 39.536 39.536 40.424 -0.888 RESID 74 (Y): H 7.219 7.219 7.767 -0.548 RESID 75 (I): N 114.346 114.346 116.742 -2.396 RESID 75 (I): HA 4.067 4.067 4.419 -0.352 RESID 75 (I): C 179.773 179.773 173.532 6.241 RESID 75 (I): CA 58.474 58.474 58.536 -0.062 RESID 75 (I): CB 37.615 37.615 40.420 -2.805 RESID 75 (I): H 8.189 8.189 8.425 -0.236 RESID 76 (P): HA 4.477 4.477 4.600 -0.123 RESID 76 (P): C 178.583 178.583 176.723 1.860 RESID 76 (P): CA 64.021 64.021 63.072 0.949 RESID 76 (P): CB 31.137 31.137 29.901 1.236 RESID 77 (G): N 108.831 108.831 110.441 -1.610 RESID 77 (G): C 174.866 174.866 173.002 1.864 RESID 77 (G): CA 44.314 44.314 45.728 -1.414 RESID 77 (G): H 8.563 8.563 8.321 0.242 RESID 78 (T): N 115.541 115.541 112.831 2.710 RESID 78 (T): HA 4.226 4.226 4.806 -0.580 RESID 78 (T): C 173.114 173.114 174.455 -1.341 RESID 78 (T): CA 61.759 61.759 59.567 2.192 RESID 78 (T): CB 67.910 67.910 70.659 -2.748 RESID 78 (T): H 7.922 7.922 7.809 0.113 RESID 79 (K): HA 4.381 4.381 4.421 -0.040 RESID 79 (K): C 175.845 175.845 176.637 -0.792 RESID 79 (K): CA 55.526 55.526 55.820 -0.294 RESID 79 (K): CB 32.303 32.303 32.623 -0.320 RESID 80 (M): N 123.515 123.515 121.650 1.865 RESID 80 (M): HA 2.934 2.934 4.370 -1.436 RESID 80 (M): C 171.833 171.833 174.937 -3.104 RESID 80 (M): CA 55.863 55.863 55.845 0.018 RESID 80 (M): CB 27.552 27.552 32.475 -4.923 RESID 80 (M): H 7.384 7.384 7.514 -0.130 RESID 81 (I): N 130.146 130.146 128.646 1.500 RESID 81 (I): HA 3.485 3.485 4.290 -0.805 RESID 81 (I): C 173.220 173.220 174.993 -1.773 RESID 81 (I): CA 59.285 59.285 60.001 -0.716 RESID 81 (I): CB 34.612 34.612 35.816 -1.204 RESID 81 (I): H 7.856 7.856 8.299 -0.443 RESID 82 (F): N 123.143 123.143 127.870 -4.727 RESID 82 (F): HA 4.327 4.327 4.872 -0.545 RESID 82 (F): C 174.333 174.333 175.650 -1.317 RESID 82 (F): CA 56.578 56.578 56.716 -0.138 RESID 82 (F): CB 40.644 40.644 42.572 -1.928 RESID 82 (F): H 6.529 6.529 8.461 -1.932 RESID 83 (V): N 125.079 125.079 119.772 5.307 RESID 83 (V): HA 3.286 3.286 3.971 -0.685 RESID 83 (V): C 174.444 174.444 175.862 -1.418 RESID 83 (V): CA 64.273 64.273 62.134 2.139 RESID 83 (V): CB 31.352 31.352 31.754 -0.402 RESID 83 (V): H 7.739 7.739 7.244 0.495 RESID 84 (G): C 172.113 172.113 173.403 -1.290 RESID 84 (G): CA 42.836 42.836 44.559 -1.723 RESID 85 (I): N 120.758 120.758 122.902 -2.144 RESID 85 (I): HA 4.136 4.136 4.228 -0.092 RESID 85 (I): C 175.103 175.103 176.726 -1.623 RESID 85 (I): CA 59.390 59.390 61.045 -1.655 RESID 85 (I): CB 39.528 39.528 39.176 0.352 RESID 85 (I): H 8.327 8.327 8.755 -0.428 RESID 86 (K): N 127.466 127.466 126.103 1.363 RESID 86 (K): HA 3.972 3.972 4.285 -0.313 RESID 86 (K): C 178.442 178.442 176.465 1.977 RESID 86 (K): CA 58.619 58.619 57.424 1.195 RESID 86 (K): CB 32.343 32.343 32.801 -0.458 RESID 86 (K): H 8.518 8.518 8.577 -0.059 RESID 87 (K): N 120.309 120.309 120.649 -0.340 RESID 87 (K): HA 4.247 4.247 4.351 -0.104 RESID 87 (K): C 177.569 177.569 177.040 0.529 RESID 87 (K): CA 56.865 56.865 55.455 1.410 RESID 87 (K): CB 32.531 32.531 32.061 0.470 RESID 87 (K): H 8.368 8.368 7.962 0.406 RESID 88 (K): N 129.999 129.999 128.498 1.501 RESID 88 (K): HA 3.562 3.562 3.868 -0.306 RESID 88 (K): C 177.664 177.664 178.151 -0.487 RESID 88 (K): CA 60.314 60.314 59.827 0.487 RESID 88 (K): CB 32.083 32.083 32.632 -0.548 RESID 88 (K): H 9.151 9.151 8.889 0.262 RESID 89 (E): N 117.925 117.925 115.761 2.164 RESID 89 (E): HA 3.899 3.899 4.088 -0.189 RESID 89 (E): C 177.911 177.911 178.376 -0.465 RESID 89 (E): CA 59.760 59.760 58.870 0.890 RESID 89 (E): CB 28.814 28.814 29.095 -0.281 RESID 89 (E): H 9.462 9.462 8.765 0.697 RESID 90 (E): N 116.437 116.437 119.350 -2.913 RESID 90 (E): HA 4.198 4.198 4.368 -0.170 RESID 90 (E): C 178.730 178.730 178.653 0.077 RESID 90 (E): CA 58.277 58.277 57.776 0.500 RESID 90 (E): CB 29.990 29.990 29.775 0.215 RESID 90 (E): H 6.347 6.347 7.675 -1.328 RESID 91 (R): N 117.405 117.405 120.160 -2.755 RESID 91 (R): HA 3.740 3.740 3.998 -0.258 RESID 91 (R): C 177.430 177.430 178.179 -0.749 RESID 91 (R): CA 61.182 61.182 59.329 1.853 RESID 91 (R): CB 31.106 31.106 29.579 1.527 RESID 91 (R): H 7.423 7.423 7.732 -0.309 RESID 92 (A): N 120.161 120.161 121.650 -1.489 RESID 92 (A): HA 3.970 3.970 4.068 -0.098 RESID 92 (A): C 181.044 181.044 179.614 1.430 RESID 92 (A): CA 55.281 55.281 55.522 -0.241 RESID 92 (A): CB 17.539 17.539 18.114 -0.576 RESID 92 (A): H 8.668 8.668 7.717 0.951 RESID 93 (D): N 122.101 122.101 119.494 2.607 RESID 93 (D): HA 4.208 4.208 4.529 -0.321 RESID 93 (D): C 177.634 177.634 178.268 -0.634 RESID 93 (D): CA 58.147 58.147 57.706 0.441 RESID 93 (D): CB 39.552 39.552 40.915 -1.363 RESID 93 (D): H 8.153 8.153 7.694 0.459 RESID 94 (L): N 121.208 121.208 123.014 -1.806 RESID 94 (L): HA 4.205 4.205 4.073 0.132 RESID 94 (L): C 178.395 178.395 178.671 -0.276 RESID 94 (L): CA 58.295 58.295 58.221 0.074 RESID 94 (L): CB 41.711 41.711 42.281 -0.570 RESID 94 (L): H 8.183 8.183 8.184 -0.001 RESID 95 (I): N 120.159 120.159 117.874 2.285 RESID 95 (I): HA 3.609 3.609 3.634 -0.025 RESID 95 (I): C 176.351 176.351 177.448 -1.097 RESID 95 (I): CA 66.222 66.222 65.385 0.837 RESID 95 (I): CB 37.668 37.668 37.611 0.057 RESID 95 (I): H 8.974 8.974 8.598 0.376 RESID 96 (A): N 123.001 123.001 122.754 0.247 RESID 96 (A): HA 4.026 4.026 3.933 0.093 RESID 96 (A): C 180.700 180.700 179.304 1.396 RESID 96 (A): CA 54.933 54.933 54.881 0.052 RESID 96 (A): CB 16.970 16.970 18.177 -1.207 RESID 96 (A): H 7.974 7.974 7.517 0.457 RESID 97 (Y): N 118.224 118.224 120.127 -1.903 RESID 97 (Y): HA 4.197 4.197 4.087 0.110 RESID 97 (Y): C 176.278 176.278 177.290 -1.012 RESID 97 (Y): CA 61.456 61.456 59.595 1.861 RESID 97 (Y): CB 36.943 36.943 38.270 -1.327 RESID 97 (Y): H 8.089 8.089 8.111 -0.022 RESID 98 (L): N 119.118 119.118 119.085 0.033 RESID 98 (L): HA 3.334 3.334 3.277 0.057 RESID 98 (L): C 179.188 179.188 178.919 0.269 RESID 98 (L): CA 57.650 57.650 57.799 -0.149 RESID 98 (L): CB 41.645 41.645 41.136 0.509 RESID 98 (L): H 8.982 8.982 8.554 0.428 RESID 99 (K): N 123.889 123.889 116.801 7.088 RESID 99 (K): HA 2.549 2.549 3.536 -0.987 RESID 99 (K): C 176.653 176.653 177.886 -1.233 RESID 99 (K): CA 59.190 59.190 58.497 0.693 RESID 99 (K): CB 31.869 31.869 31.860 0.009 RESID 99 (K): H 8.945 8.945 7.951 0.994 RESID 100 (K): N 116.726 116.726 117.110 -0.384 RESID 100 (K): HA 3.976 3.976 4.100 -0.124 RESID 100 (K): C 178.363 178.363 177.113 1.250 RESID 100 (K): CA 57.655 57.655 57.657 -0.002 RESID 100 (K): CB 33.175 33.175 32.884 0.291 RESID 100 (K): H 6.724 6.724 7.362 -0.638 RESID 101 (A): N 119.416 119.416 118.396 1.020 RESID 101 (A): HA 3.795 3.795 4.514 -0.719 RESID 101 (A): C 179.576 179.576 179.632 -0.056 RESID 101 (A): CA 54.401 54.401 53.680 0.721 RESID 101 (A): CB 18.353 18.353 19.341 -0.988 RESID 101 (A): H 8.539 8.539 7.616 0.923 RESID 102 (T): N 101.974 101.974 112.925 -10.951 RESID 102 (T): HA 4.157 4.157 3.346 0.811 RESID 102 (T): C 172.872 172.872 175.758 -2.886 RESID 102 (T): CA 61.954 61.954 65.255 -3.301 RESID 102 (T): CB 69.403 69.403 68.152 1.251 RESID 102 (T): H 7.810 7.810 8.076 -0.266 RESID 103 (N): N 118.372 118.372 117.878 0.494 RESID 103 (N): HA 4.767 4.767 4.640 0.127 RESID 103 (N): C 173.663 173.663 175.664 -2.001 RESID 103 (N): CA 52.469 52.469 53.672 -1.203 RESID 103 (N): CB 41.376 41.376 38.225 3.151 RESID 103 (N): H 6.968 6.968 7.925 -0.957 N HA C CA CB H RESID 3 (V): 4.954 -0.371 -0.253 0.482 0.006 0.217 RESID 4 (E): 0.987 0.016 1.652 -0.358 -0.882 0.169 RESID 5 (K): 3.079 -0.352 1.312 2.264 0.283 0.472 RESID 6 (G): -1.567 ----- -1.708 -0.386 ----- 0.504 RESID 7 (K): 2.866 -0.922 -1.203 -0.510 0.326 0.189 RESID 8 (K): -1.542 -0.276 0.196 0.736 -0.102 -0.675 RESID 9 (I): -0.275 -0.259 -0.958 3.102 0.650 0.136 RESID 10 (F): -1.384 -0.406 1.002 0.197 -0.332 0.884 RESID 11 (I): 2.732 -0.493 1.388 1.060 -0.351 0.265 RESID 12 (M): -1.039 -0.074 0.596 0.785 0.831 0.126 RESID 13 (K): -2.230 0.402 0.363 0.042 0.682 1.263 RESID 14 (C): -0.893 0.759 2.170 -4.277 7.692 -0.021 RESID 15 (S): -3.038 -0.607 -1.641 -0.734 -0.892 -0.742 RESID 16 (Q): 3.019 -0.356 0.082 0.254 -0.628 0.352 RESID 17 (C): -3.012 -0.693 -3.402 -5.674 8.085 -1.099 RESID 18 (H): -5.762 -1.536 ----- -2.969 0.391 -2.173 RESID 19 (T): -4.275 -0.504 0.107 -3.502 0.103 -0.722 RESID 20 (V): -10.682 -1.009 -1.629 0.191 3.757 -0.919 RESID 21 (E): ----- -0.261 1.559 1.388 -1.770 ----- RESID 22 (K): -0.737 -0.858 -0.279 -0.318 -1.675 -0.048 RESID 23 (G): 5.264 ----- 0.044 0.341 ----- 0.303 RESID 24 (G): -1.410 ----- -1.055 -0.662 ----- 0.049 RESID 25 (K): -1.723 -0.701 3.261 0.981 -3.563 -0.046 RESID 26 (H): 1.647 -1.060 -0.333 0.600 0.163 0.036 RESID 27 (K): 1.928 -0.184 -0.314 -0.510 -2.630 -0.580 RESID 28 (T): ----- -0.131 -0.227 2.232 0.866 ----- RESID 29 (G): -1.187 ----- -2.556 -1.978 ----- 0.104 RESID 30 (P): ----- -0.379 ----- -1.448 -1.562 ----- RESID 31 (N): ----- -0.605 -0.317 -1.066 1.085 1.599 RESID 32 (L): 7.103 -0.014 -0.770 -2.415 1.360 -0.123 RESID 33 (H): 2.664 -0.786 0.507 3.065 -1.814 -0.312 RESID 34 (G): 1.850 ----- -0.283 -0.607 ----- -0.045 RESID 35 (L): -1.418 -0.591 0.162 0.025 1.368 -0.492 RESID 36 (F): -3.308 -0.814 -0.394 0.610 -2.350 0.809 RESID 37 (G): -0.510 ----- -0.367 -0.508 ----- 0.633 RESID 38 (R): 6.510 -0.337 0.171 1.721 -0.353 0.449 RESID 39 (K): 4.385 0.646 -4.507 -0.883 0.196 -0.347 RESID 40 (T): 1.959 -0.188 0.760 1.184 -2.694 -0.407 RESID 41 (G): 4.330 ----- -0.013 0.243 ----- 0.409 RESID 42 (Q): 2.455 -0.022 0.480 -1.015 -0.936 -0.254 RESID 43 (A): 0.847 -0.159 -1.900 -0.997 0.079 0.121 RESID 44 (P): ----- 0.146 1.281 -0.992 -0.277 ----- RESID 45 (G): 8.654 ----- 0.326 0.598 ----- 0.878 RESID 46 (Y): 0.350 -0.529 0.162 0.138 -0.916 -0.104 RESID 50 (A): -1.506 -0.575 -0.135 1.438 -1.373 -0.058 RESID 51 (A): ----- -0.000 -0.693 -0.653 -0.253 ----- RESID 52 (N): 1.839 -0.156 -0.599 0.164 0.681 -0.323 RESID 53 (K): 1.082 -0.444 1.869 0.537 -0.766 0.409 RESID 54 (N): -0.440 -0.396 0.054 0.070 -0.980 0.986 RESID 55 (K): 0.959 -0.184 -0.078 0.556 -0.668 -0.197 RESID 56 (G): ----- ----- ----- 0.476 ----- ----- RESID 57 (I): ----- -0.358 -0.255 0.371 -2.117 ----- RESID 58 (I): 5.239 -0.124 1.610 -1.324 -0.152 0.206 RESID 59 (W): 8.517 0.516 0.183 -0.733 1.575 0.896 RESID 60 (G): 0.887 ----- -2.037 -0.275 ----- 0.175 RESID 61 (E): 1.224 -0.189 -1.253 1.909 -0.413 0.740 RESID 62 (D): -1.302 -0.213 1.658 0.524 -1.010 -0.301 RESID 63 (T): -4.535 -0.175 1.608 -1.935 -0.302 0.909 RESID 64 (L): -1.023 0.146 -0.107 -0.061 0.731 0.217 RESID 65 (M): 2.845 -0.398 0.893 -0.271 -1.707 0.137 RESID 66 (E): -1.339 -0.147 0.768 0.475 0.325 -0.675 RESID 67 (Y): -1.454 -0.541 -1.288 -1.697 1.125 0.262 RESID 68 (L): -8.320 -1.018 -2.180 -1.538 -0.116 -0.403 RESID 69 (E): -1.227 -0.449 0.179 -0.701 -0.730 -1.577 RESID 70 (N): -5.434 -0.945 -0.418 -0.015 -1.806 -1.553 RESID 71 (P): ----- -0.418 -1.638 0.217 -1.740 ----- RESID 72 (K): -2.808 -0.315 -1.050 -1.707 0.762 -1.319 RESID 73 (K): -0.352 -0.342 -2.105 -1.045 0.156 -0.685 RESID 74 (Y): -0.708 -0.031 1.060 0.022 -0.888 -0.548 RESID 75 (I): -2.396 -0.352 6.241 -0.062 -2.805 -0.236 RESID 76 (P): ----- -0.123 1.860 0.949 1.236 ----- RESID 77 (G): -1.610 ----- 1.864 -1.414 ----- 0.242 RESID 78 (T): 2.710 -0.580 -1.341 2.192 -2.748 0.113 RESID 79 (K): ----- -0.040 -0.792 -0.294 -0.320 ----- RESID 80 (M): 1.865 -1.436 -3.104 0.018 -4.923 -0.130 RESID 81 (I): 1.500 -0.805 -1.773 -0.716 -1.204 -0.443 RESID 82 (F): -4.727 -0.545 -1.317 -0.138 -1.928 -1.932 RESID 83 (V): 5.307 -0.685 -1.418 2.139 -0.402 0.495 RESID 84 (G): ----- ----- -1.290 -1.723 ----- ----- RESID 85 (I): -2.144 -0.092 -1.623 -1.655 0.352 -0.428 RESID 86 (K): 1.363 -0.313 1.977 1.195 -0.458 -0.059 RESID 87 (K): -0.340 -0.104 0.529 1.410 0.470 0.406 RESID 88 (K): 1.501 -0.306 -0.487 0.487 -0.548 0.262 RESID 89 (E): 2.164 -0.189 -0.465 0.890 -0.281 0.697 RESID 90 (E): -2.913 -0.170 0.077 0.500 0.215 -1.328 RESID 91 (R): -2.755 -0.258 -0.749 1.853 1.527 -0.309 RESID 92 (A): -1.489 -0.098 1.430 -0.241 -0.576 0.951 RESID 93 (D): 2.607 -0.321 -0.634 0.441 -1.363 0.459 RESID 94 (L): -1.806 0.132 -0.276 0.074 -0.570 -0.001 RESID 95 (I): 2.285 -0.025 -1.097 0.837 0.057 0.376 RESID 96 (A): 0.247 0.093 1.396 0.052 -1.207 0.457 RESID 97 (Y): -1.903 0.110 -1.012 1.861 -1.327 -0.022 RESID 98 (L): 0.033 0.057 0.269 -0.149 0.509 0.428 RESID 99 (K): 7.088 -0.987 -1.233 0.693 0.009 0.994 RESID 100 (K): -0.384 -0.124 1.250 -0.002 0.291 -0.638 RESID 101 (A): 1.020 -0.719 -0.056 0.721 -0.988 0.923 RESID 102 (T): -10.951 0.811 -2.886 -3.301 1.251 -0.266 RESID 103 (N): 0.494 0.127 -2.001 -1.203 3.151 -0.957 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 87 Average Difference: -0.164 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.633 ppm Count: 111 Average Difference: 0.300 +/- 0.560 ppm DATA CS_STAT_INFO C RMS: 1.500 ppm Count: 96 Average Difference: 0.176 +/- 1.497 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 99 Average Difference: 0.094 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 87 Average Difference: 0.208 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 88 Average Difference: 0.009 +/- 0.697 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.039 3.652 RESID 2 (D): HA 4.775 4.775 4.926 -0.151 RESID 2 (D): C 175.662 175.662 175.518 0.144 RESID 2 (D): CA 52.772 52.772 53.014 -0.242 RESID 2 (D): CB 42.313 42.313 42.699 -0.386 RESID 2 (D): H 9.541 9.541 8.468 1.073 RESID 3 (V): N 123.739 123.739 118.173 5.566 RESID 3 (V): HA 3.550 3.550 3.926 -0.376 RESID 3 (V): C 177.302 177.302 177.099 0.203 RESID 3 (V): CA 65.946 65.946 65.675 0.271 RESID 3 (V): CB 31.965 31.965 32.122 -0.157 RESID 3 (V): H 8.569 8.569 8.421 0.148 RESID 4 (E): N 120.310 120.310 118.543 1.767 RESID 4 (E): HA 4.008 4.008 4.175 -0.167 RESID 4 (E): C 180.515 180.515 178.924 1.591 RESID 4 (E): CA 58.963 58.963 58.266 0.697 RESID 4 (E): CB 28.479 28.479 29.686 -1.207 RESID 4 (E): H 8.083 8.083 8.787 -0.704 RESID 5 (K): N 121.058 121.058 119.311 1.747 RESID 5 (K): HA 3.899 3.899 4.064 -0.165 RESID 5 (K): C 180.515 180.515 178.572 1.943 RESID 5 (K): CA 59.459 59.459 58.737 0.722 RESID 5 (K): CB 32.454 32.454 32.139 0.315 RESID 5 (K): H 8.096 8.096 8.450 -0.354 RESID 6 (G): N 107.193 107.193 106.227 0.966 RESID 6 (G): C 174.012 174.012 175.605 -1.593 RESID 6 (G): CA 46.479 46.479 46.233 0.246 RESID 6 (G): H 8.709 8.709 7.921 0.788 RESID 7 (K): N 124.124 124.124 121.672 2.452 RESID 7 (K): HA 2.160 2.160 3.244 -1.084 RESID 7 (K): C 177.457 177.457 178.427 -0.970 RESID 7 (K): CA 59.052 59.052 59.592 -0.540 RESID 7 (K): CB 32.105 32.105 31.906 0.199 RESID 7 (K): H 8.039 8.039 7.781 0.258 RESID 8 (K): N 116.732 116.732 117.942 -1.210 RESID 8 (K): HA 3.815 3.815 4.076 -0.261 RESID 8 (K): C 179.228 179.228 179.174 0.054 RESID 8 (K): CA 59.322 59.322 58.649 0.673 RESID 8 (K): CB 31.815 31.815 32.047 -0.232 RESID 8 (K): H 6.958 6.958 7.607 -0.649 RESID 9 (I): N 119.269 119.269 119.850 -0.581 RESID 9 (I): HA 3.719 3.719 3.966 -0.247 RESID 9 (I): C 177.006 177.006 177.614 -0.608 RESID 9 (I): CA 65.105 65.105 62.049 3.056 RESID 9 (I): CB 37.562 37.562 37.057 0.505 RESID 9 (I): H 7.681 7.681 7.582 0.099 RESID 10 (F): N 120.908 120.908 121.930 -1.022 RESID 10 (F): HA 3.973 3.973 4.338 -0.365 RESID 10 (F): C 178.820 178.820 178.173 0.647 RESID 10 (F): CA 62.164 62.164 61.963 0.201 RESID 10 (F): CB 39.377 39.377 39.515 -0.138 RESID 10 (F): H 8.635 8.635 7.772 0.863 RESID 11 (I): N 121.053 121.053 118.708 2.345 RESID 11 (I): HA 3.316 3.316 3.682 -0.366 RESID 11 (I): C 178.867 178.867 177.647 1.220 RESID 11 (I): CA 65.622 65.622 65.008 0.614 RESID 11 (I): CB 37.617 37.617 37.877 -0.260 RESID 11 (I): H 8.834 8.834 8.768 0.066 RESID 12 (M): N 117.328 117.328 119.157 -1.829 RESID 12 (M): HA 4.219 4.219 4.260 -0.041 RESID 12 (M): C 177.972 177.972 177.414 0.558 RESID 12 (M): CA 58.560 58.560 58.338 0.222 RESID 12 (M): CB 33.675 33.675 33.461 0.214 RESID 12 (M): H 8.047 8.047 7.585 0.462 RESID 13 (K): N 113.452 113.452 115.607 -2.155 RESID 13 (K): HA 4.935 4.935 4.408 0.527 RESID 13 (K): C 177.353 177.353 176.983 0.370 RESID 13 (K): CA 57.260 57.260 58.120 -0.860 RESID 13 (K): CB 35.199 35.199 34.815 0.384 RESID 13 (K): H 9.016 9.016 8.231 0.785 RESID 14 (C): N 115.390 115.390 117.315 -1.925 RESID 14 (C): HA 5.296 5.296 4.377 0.919 RESID 14 (C): C 177.723 177.723 175.666 2.057 RESID 14 (C): CA 54.119 54.119 59.750 -5.631 RESID 14 (C): CB 36.784 36.784 28.907 7.877 RESID 14 (C): H 8.130 8.130 8.223 -0.093 RESID 15 (S): N 114.347 114.347 117.669 -3.322 RESID 15 (S): HA 3.768 3.768 4.196 -0.428 RESID 15 (S): C 174.272 174.272 175.945 -1.673 RESID 15 (S): CA 60.587 60.587 61.024 -0.437 RESID 15 (S): CB 62.483 62.483 63.219 -0.736 RESID 15 (S): H 7.297 7.297 8.012 -0.715 RESID 16 (Q): N 120.608 120.608 118.114 2.494 RESID 16 (Q): HA 3.909 3.909 4.108 -0.199 RESID 16 (Q): C 176.559 176.559 177.292 -0.733 RESID 16 (Q): CA 57.938 57.938 58.190 -0.252 RESID 16 (Q): CB 27.900 27.900 28.339 -0.439 RESID 16 (Q): H 8.879 8.879 8.341 0.538 RESID 17 (C): N 112.857 112.857 115.421 -2.564 RESID 17 (C): HA 4.084 4.084 4.656 -0.572 RESID 17 (C): C 171.419 171.419 174.868 -3.449 RESID 17 (C): CA 53.967 53.967 59.683 -5.716 RESID 17 (C): CB 38.172 38.172 29.323 8.849 RESID 17 (C): H 6.805 6.805 8.028 -1.223 RESID 18 (H): N 113.603 113.603 118.949 -5.346 RESID 18 (H): HA 3.622 3.622 5.631 -2.009 RESID 18 (H): CA 53.514 53.514 55.785 -2.271 RESID 18 (H): CB 31.916 31.916 32.368 -0.452 RESID 18 (H): H 6.223 6.223 8.327 -2.104 RESID 19 (T): N 109.280 109.280 112.107 -2.827 RESID 19 (T): HA 4.413 4.413 4.922 -0.509 RESID 19 (T): C 174.026 174.026 174.303 -0.277 RESID 19 (T): CA 58.557 58.557 59.883 -1.325 RESID 19 (T): CB 71.176 71.176 71.213 -0.037 RESID 19 (T): H 7.636 7.636 8.408 -0.772 RESID 20 (V): N 110.620 110.620 112.488 -1.868 RESID 20 (V): HA 3.765 3.765 4.808 -1.043 RESID 20 (V): C 173.470 173.470 175.402 -1.932 RESID 20 (V): CA 60.794 60.794 60.413 0.381 RESID 20 (V): CB 33.427 33.427 33.279 0.147 RESID 20 (V): H 7.675 7.675 8.332 -0.657 RESID 21 (E): HA 4.134 4.134 4.318 -0.184 RESID 21 (E): C 177.538 177.538 176.515 1.023 RESID 21 (E): CA 56.452 56.452 56.000 0.452 RESID 21 (E): CB 29.646 29.646 30.691 -1.044 RESID 22 (K): N 126.123 126.123 126.612 -0.489 RESID 22 (K): HA 3.052 3.052 3.722 -0.670 RESID 22 (K): C 177.538 177.538 177.391 0.147 RESID 22 (K): CA 57.749 57.749 57.712 0.036 RESID 22 (K): CB 30.941 30.941 32.624 -1.683 RESID 22 (K): H 8.717 8.717 8.811 -0.094 RESID 23 (G): N 117.177 117.177 108.617 8.560 RESID 23 (G): C 174.531 174.531 174.845 -0.314 RESID 23 (G): CA 44.906 44.906 44.552 0.354 RESID 23 (G): H 9.078 9.078 8.687 0.391 RESID 24 (G): N 107.042 107.042 108.302 -1.260 RESID 24 (G): C 172.234 172.234 173.438 -1.204 RESID 24 (G): CA 44.146 44.146 44.875 -0.729 RESID 24 (G): H 7.730 7.730 7.577 0.153 RESID 25 (K): N 118.452 118.452 121.515 -3.063 RESID 25 (K): HA 3.833 3.833 4.520 -0.687 RESID 25 (K): C 178.209 178.209 174.894 3.315 RESID 25 (K): CA 55.712 55.712 54.923 0.789 RESID 25 (K): CB 32.861 32.861 36.173 -3.312 RESID 25 (K): H 8.222 8.222 8.329 -0.107 RESID 26 (H): N 122.465 122.465 118.007 4.458 RESID 26 (H): HA 4.192 4.192 5.115 -0.923 RESID 26 (H): C 175.081 175.081 174.026 1.055 RESID 26 (H): CA 55.813 55.813 55.139 0.674 RESID 26 (H): CB 30.173 30.173 30.682 -0.509 RESID 26 (H): H 8.545 8.545 8.778 -0.233 RESID 27 (K): N 126.571 126.571 123.897 2.674 RESID 27 (K): HA 4.370 4.370 4.708 -0.338 RESID 27 (K): C 175.781 175.781 177.926 -2.145 RESID 27 (K): CA 55.066 55.066 54.270 0.796 RESID 27 (K): CB 30.731 30.731 35.401 -4.670 RESID 27 (K): H 7.439 7.439 8.230 -0.791 RESID 28 (T): HA 4.017 4.017 3.986 0.031 RESID 28 (T): C 174.931 174.931 175.491 -0.560 RESID 28 (T): CA 67.083 67.083 65.529 1.554 RESID 28 (T): CB 69.766 69.766 68.820 0.946 RESID 29 (G): N 106.150 106.150 108.023 -1.873 RESID 29 (G): C 169.328 169.328 171.104 -1.776 RESID 29 (G): CA 40.882 40.882 42.549 -1.667 RESID 29 (G): H 7.548 7.548 7.519 0.029 RESID 30 (P): HA 3.590 3.590 3.617 -0.027 RESID 30 (P): CA 60.269 60.269 62.253 -1.984 RESID 30 (P): CB 31.020 31.020 32.836 -1.816 RESID 31 (N): HA 4.023 4.023 4.683 -0.660 RESID 31 (N): C 176.303 176.303 175.862 0.441 RESID 31 (N): CA 54.344 54.344 53.637 0.707 RESID 31 (N): CB 39.785 39.785 38.700 1.085 RESID 31 (N): H 10.198 10.198 8.549 1.649 RESID 32 (L): N 121.653 121.653 116.041 5.612 RESID 32 (L): HA 3.867 3.867 3.889 -0.022 RESID 32 (L): C 174.533 174.533 174.844 -0.311 RESID 32 (L): CA 53.287 53.287 55.442 -2.155 RESID 32 (L): CB 42.520 42.520 41.041 1.478 RESID 32 (L): H 7.889 7.889 7.963 -0.074 RESID 33 (H): N 119.860 119.860 117.744 2.116 RESID 33 (H): HA 3.707 3.707 4.327 -0.620 RESID 33 (H): C 176.992 176.992 176.339 0.653 RESID 33 (H): CA 60.491 60.491 57.411 3.080 RESID 33 (H): CB 28.223 28.223 29.880 -1.657 RESID 33 (H): H 7.445 7.445 7.312 0.133 RESID 34 (G): N 114.645 114.645 115.523 -0.878 RESID 34 (G): C 174.473 174.473 174.941 -0.468 RESID 34 (G): CA 45.713 45.713 45.156 0.557 RESID 34 (G): H 8.763 8.763 8.439 0.324 RESID 35 (L): N 117.774 117.774 121.481 -3.707 RESID 35 (L): HA 3.527 3.527 3.983 -0.456 RESID 35 (L): C 176.507 176.507 176.553 -0.046 RESID 35 (L): CA 57.459 57.459 57.658 -0.199 RESID 35 (L): CB 43.808 43.808 41.684 2.124 RESID 35 (L): H 7.010 7.010 7.305 -0.295 RESID 36 (F): N 113.600 113.600 116.492 -2.892 RESID 36 (F): HA 3.848 3.848 4.560 -0.712 RESID 36 (F): C 176.553 176.553 176.200 0.353 RESID 36 (F): CA 59.702 59.702 59.474 0.229 RESID 36 (F): CB 36.223 36.223 37.168 -0.945 RESID 36 (F): H 8.694 8.694 8.343 0.351 RESID 37 (G): N 112.857 112.857 111.275 1.582 RESID 37 (G): C 173.382 173.382 173.640 -0.258 RESID 37 (G): CA 44.455 44.455 44.975 -0.520 RESID 37 (G): H 8.839 8.839 8.193 0.646 RESID 38 (R): N 124.035 124.035 118.947 5.088 RESID 38 (R): HA 4.449 4.449 4.659 -0.210 RESID 38 (R): C 174.415 174.415 174.742 -0.327 RESID 38 (R): CA 55.764 55.764 54.215 1.549 RESID 38 (R): CB 32.411 32.411 32.246 0.165 RESID 38 (R): H 8.215 8.215 8.095 0.120 RESID 39 (K): N 123.290 123.290 119.064 4.226 RESID 39 (K): HA 4.847 4.847 4.436 0.411 RESID 39 (K): C 172.219 172.219 176.003 -3.784 RESID 39 (K): CA 55.199 55.199 55.090 0.109 RESID 39 (K): CB 33.682 33.682 36.060 -2.378 RESID 39 (K): H 8.147 8.147 8.385 -0.238 RESID 40 (T): N 113.158 113.158 113.733 -0.575 RESID 40 (T): HA 4.463 4.463 4.784 -0.321 RESID 40 (T): C 175.638 175.638 175.594 0.044 RESID 40 (T): CA 61.920 61.920 60.482 1.438 RESID 40 (T): CB 68.539 68.539 70.724 -2.184 RESID 40 (T): H 7.804 7.804 8.142 -0.338 RESID 41 (G): N 111.811 111.811 107.701 4.110 RESID 41 (G): C 174.720 174.720 174.585 0.135 RESID 41 (G): CA 46.409 46.409 46.368 0.041 RESID 41 (G): H 9.040 9.040 8.743 0.297 RESID 42 (Q): N 117.180 117.180 115.638 1.542 RESID 42 (Q): HA 4.354 4.354 4.446 -0.092 RESID 42 (Q): C 175.152 175.152 175.143 0.009 RESID 42 (Q): CA 54.615 54.615 55.127 -0.512 RESID 42 (Q): CB 28.977 28.977 30.301 -1.324 RESID 42 (Q): H 8.084 8.084 7.849 0.235 RESID 43 (A): N 125.825 125.825 126.358 -0.533 RESID 43 (A): HA 4.536 4.536 4.700 -0.164 RESID 43 (A): C 175.308 175.308 176.918 -1.610 RESID 43 (A): CA 49.991 49.991 50.340 -0.349 RESID 43 (A): CB 18.488 18.488 18.674 -0.186 RESID 43 (A): H 8.063 8.063 8.077 -0.014 RESID 44 (P): HA 4.356 4.356 4.228 0.128 RESID 44 (P): C 178.294 178.294 177.622 0.672 RESID 44 (P): CA 63.456 63.456 64.529 -1.073 RESID 44 (P): CB 31.514 31.514 32.027 -0.513 RESID 45 (G): N 112.024 112.024 104.835 7.189 RESID 45 (G): C 173.301 173.301 174.116 -0.815 RESID 45 (G): CA 45.350 45.350 44.877 0.473 RESID 45 (G): H 8.831 8.831 8.119 0.712 RESID 46 (Y): N 120.307 120.307 120.316 -0.009 RESID 46 (Y): HA 4.192 4.192 4.801 -0.609 RESID 46 (Y): C 174.910 174.910 173.933 0.977 RESID 46 (Y): CA 57.515 57.515 56.442 1.073 RESID 46 (Y): CB 39.539 39.539 38.043 1.496 RESID 46 (Y): H 7.661 7.661 7.964 -0.303 RESID 50 (A): N 125.381 125.381 122.071 3.310 RESID 50 (A): HA 4.166 4.166 4.872 -0.706 RESID 50 (A): C 178.430 178.430 178.940 -0.510 RESID 50 (A): CA 53.813 53.813 52.057 1.756 RESID 50 (A): CB 17.942 17.942 18.849 -0.907 RESID 50 (A): H 8.507 8.507 8.445 0.062 RESID 51 (A): HA 3.993 3.993 3.941 0.052 RESID 51 (A): C 178.634 178.634 179.372 -0.738 RESID 51 (A): CA 53.932 53.932 55.124 -1.192 RESID 51 (A): CB 18.249 18.249 18.454 -0.205 RESID 52 (N): N 117.178 117.178 114.780 2.398 RESID 52 (N): HA 4.329 4.329 4.568 -0.239 RESID 52 (N): C 176.255 176.255 176.186 0.069 RESID 52 (N): CA 55.769 55.769 55.179 0.590 RESID 52 (N): CB 39.253 39.253 38.451 0.802 RESID 52 (N): H 8.286 8.286 8.769 -0.483 RESID 53 (K): N 120.164 120.164 116.360 3.804 RESID 53 (K): HA 3.728 3.728 4.463 -0.735 RESID 53 (K): C 177.676 177.676 176.306 1.370 RESID 53 (K): CA 58.402 58.402 56.385 2.017 RESID 53 (K): CB 32.296 32.296 32.833 -0.537 RESID 53 (K): H 8.152 8.152 7.886 0.266 RESID 54 (N): N 116.286 116.286 118.883 -2.597 RESID 54 (N): HA 4.389 4.389 4.731 -0.342 RESID 54 (N): C 175.501 175.501 175.445 0.056 RESID 54 (N): CA 53.488 53.488 54.101 -0.613 RESID 54 (N): CB 38.101 38.101 38.781 -0.680 RESID 54 (N): H 8.553 8.553 8.147 0.406 RESID 55 (K): N 121.354 121.354 119.275 2.079 RESID 55 (K): HA 4.032 4.032 4.306 -0.274 RESID 55 (K): C 177.422 177.422 177.004 0.418 RESID 55 (K): CA 56.818 56.818 55.150 1.669 RESID 55 (K): CB 31.536 31.536 31.279 0.257 RESID 55 (K): H 7.634 7.634 7.988 -0.354 RESID 56 (G): CA 46.052 46.052 45.989 0.063 RESID 57 (I): HA 4.042 4.042 4.256 -0.214 RESID 57 (I): C 173.923 173.923 174.013 -0.090 RESID 57 (I): CA 58.621 58.621 58.539 0.082 RESID 57 (I): CB 38.366 38.366 40.898 -2.532 RESID 58 (I): N 121.053 121.053 122.192 -1.139 RESID 58 (I): HA 4.082 4.082 4.141 -0.059 RESID 58 (I): C 177.495 177.495 174.849 2.646 RESID 58 (I): CA 58.867 58.867 59.700 -0.833 RESID 58 (I): CB 38.504 38.504 40.188 -1.683 RESID 58 (I): H 7.988 7.988 8.137 -0.149 RESID 59 (W): N 130.896 130.896 125.667 5.229 RESID 59 (W): HA 4.829 4.829 4.523 0.306 RESID 59 (W): C 175.793 175.793 175.287 0.506 RESID 59 (W): CA 57.229 57.229 57.542 -0.313 RESID 59 (W): CB 29.908 29.908 29.602 0.306 RESID 59 (W): H 8.931 8.931 8.494 0.437 RESID 60 (G): N 111.218 111.218 109.269 1.949 RESID 60 (G): C 171.636 171.636 173.481 -1.845 RESID 60 (G): CA 44.214 44.214 45.093 -0.879 RESID 60 (G): H 7.839 7.839 7.882 -0.043 RESID 61 (E): N 120.606 120.606 120.082 0.524 RESID 61 (E): HA 3.858 3.858 4.124 -0.266 RESID 61 (E): C 177.011 177.011 177.517 -0.506 RESID 61 (E): CA 62.088 62.088 59.699 2.389 RESID 61 (E): CB 29.364 29.364 29.912 -0.548 RESID 61 (E): H 9.619 9.619 8.960 0.659 RESID 62 (D): N 114.943 114.943 117.616 -2.673 RESID 62 (D): HA 4.334 4.334 4.670 -0.336 RESID 62 (D): C 179.228 179.228 177.963 1.265 RESID 62 (D): CA 57.208 57.208 56.740 0.467 RESID 62 (D): CB 39.477 39.477 40.718 -1.241 RESID 62 (D): H 8.396 8.396 8.801 -0.405 RESID 63 (T): N 112.857 112.857 116.293 -3.436 RESID 63 (T): HA 4.116 4.116 4.498 -0.382 RESID 63 (T): C 177.971 177.971 176.762 1.209 RESID 63 (T): CA 63.601 63.601 65.068 -1.467 RESID 63 (T): CB 68.918 68.918 68.949 -0.031 RESID 63 (T): H 8.246 8.246 7.375 0.871 RESID 64 (L): N 121.355 121.355 122.797 -1.442 RESID 64 (L): HA 4.233 4.233 4.140 0.093 RESID 64 (L): C 178.628 178.628 178.490 0.138 RESID 64 (L): CA 58.314 58.314 58.596 -0.282 RESID 64 (L): CB 42.355 42.355 41.731 0.624 RESID 64 (L): H 8.809 8.809 8.886 -0.077 RESID 65 (M): N 118.519 118.519 117.776 0.743 RESID 65 (M): HA 3.896 3.896 4.185 -0.289 RESID 65 (M): C 177.782 177.782 177.867 -0.085 RESID 65 (M): CA 57.910 57.910 59.015 -1.105 RESID 65 (M): CB 31.019 31.019 32.543 -1.524 RESID 65 (M): H 7.934 7.934 7.900 0.034 RESID 66 (E): N 117.027 117.027 119.878 -2.851 RESID 66 (E): HA 3.958 3.958 4.017 -0.059 RESID 66 (E): C 178.928 178.928 178.400 0.528 RESID 66 (E): CA 58.103 58.103 59.025 -0.922 RESID 66 (E): CB 29.676 29.676 28.877 0.799 RESID 66 (E): H 6.795 6.795 7.836 -1.041 RESID 67 (Y): N 120.608 120.608 122.367 -1.759 RESID 67 (Y): HA 3.501 3.501 4.479 -0.978 RESID 67 (Y): C 176.312 176.312 178.004 -1.692 RESID 67 (Y): CA 59.911 59.911 61.524 -1.613 RESID 67 (Y): CB 40.118 40.118 39.134 0.984 RESID 67 (Y): H 8.170 8.170 7.999 0.171 RESID 68 (L): N 109.278 109.278 117.773 -8.495 RESID 68 (L): HA 2.986 2.986 3.937 -0.951 RESID 68 (L): C 176.652 176.652 178.487 -1.835 RESID 68 (L): CA 55.211 55.211 56.816 -1.605 RESID 68 (L): CB 41.188 41.188 41.357 -0.169 RESID 68 (L): H 8.108 8.108 8.840 -0.732 RESID 69 (E): N 119.118 119.118 119.833 -0.715 RESID 69 (E): HA 3.860 3.860 4.251 -0.391 RESID 69 (E): C 176.033 176.033 176.192 -0.159 RESID 69 (E): CA 58.526 58.526 59.008 -0.482 RESID 69 (E): CB 29.549 29.549 30.441 -0.892 RESID 69 (E): H 6.783 6.783 8.020 -1.237 RESID 70 (N): N 105.553 105.553 111.994 -6.441 RESID 70 (N): HA 4.131 4.131 5.360 -1.229 RESID 70 (N): C 172.247 172.247 172.809 -0.562 RESID 70 (N): CA 51.365 51.365 51.444 -0.079 RESID 70 (N): CB 36.797 36.797 38.041 -1.244 RESID 70 (N): H 6.092 6.092 7.783 -1.691 RESID 71 (P): HA 3.517 3.517 3.917 -0.400 RESID 71 (P): C 176.414 176.414 177.695 -1.281 RESID 71 (P): CA 65.672 65.672 65.644 0.028 RESID 71 (P): CB 29.935 29.935 31.812 -1.877 RESID 72 (K): N 113.454 113.454 115.239 -1.785 RESID 72 (K): HA 3.715 3.715 4.391 -0.676 RESID 72 (K): C 177.234 177.234 178.149 -0.915 RESID 72 (K): CA 57.046 57.046 57.440 -0.394 RESID 72 (K): CB 31.565 31.565 31.766 -0.201 RESID 72 (K): H 7.457 7.457 8.454 -0.997 RESID 73 (K): N 118.522 118.522 121.029 -2.507 RESID 73 (K): HA 3.790 3.790 4.121 -0.331 RESID 73 (K): C 176.890 176.890 177.727 -0.837 RESID 73 (K): CA 57.407 57.407 58.569 -1.162 RESID 73 (K): CB 32.899 32.899 32.091 0.808 RESID 73 (K): H 6.855 6.855 7.497 -0.642 RESID 74 (Y): N 118.674 118.674 118.223 0.451 RESID 74 (Y): HA 4.231 4.231 4.501 -0.270 RESID 74 (Y): C 175.794 175.794 174.663 1.131 RESID 74 (Y): CA 60.721 60.721 59.417 1.304 RESID 74 (Y): CB 39.536 39.536 41.369 -1.833 RESID 74 (Y): H 7.219 7.219 7.814 -0.595 RESID 75 (I): N 114.346 114.346 117.104 -2.758 RESID 75 (I): HA 4.067 4.067 4.561 -0.494 RESID 75 (I): C 179.773 179.773 173.768 6.005 RESID 75 (I): CA 58.474 58.474 58.517 -0.043 RESID 75 (I): CB 37.615 37.615 38.745 -1.129 RESID 75 (I): H 8.189 8.189 8.584 -0.395 RESID 76 (P): HA 4.477 4.477 4.607 -0.130 RESID 76 (P): C 178.583 178.583 177.511 1.072 RESID 76 (P): CA 64.021 64.021 64.155 -0.134 RESID 76 (P): CB 31.137 31.137 31.860 -0.723 RESID 77 (G): N 108.831 108.831 106.780 2.051 RESID 77 (G): C 174.866 174.866 174.610 0.256 RESID 77 (G): CA 44.314 44.314 44.215 0.098 RESID 77 (G): H 8.563 8.563 8.086 0.477 RESID 78 (T): N 115.541 115.541 116.995 -1.454 RESID 78 (T): HA 4.226 4.226 4.452 -0.226 RESID 78 (T): C 173.114 173.114 175.264 -2.150 RESID 78 (T): CA 61.759 61.759 63.548 -1.789 RESID 78 (T): CB 67.910 67.910 69.441 -1.531 RESID 78 (T): H 7.922 7.922 7.869 0.053 RESID 79 (K): HA 4.381 4.381 4.369 0.012 RESID 79 (K): C 175.845 175.845 176.798 -0.953 RESID 79 (K): CA 55.526 55.526 55.574 -0.048 RESID 79 (K): CB 32.303 32.303 32.252 0.051 RESID 80 (M): N 123.515 123.515 121.872 1.643 RESID 80 (M): HA 2.934 2.934 4.337 -1.403 RESID 80 (M): C 171.833 171.833 175.330 -3.497 RESID 80 (M): CA 55.863 55.863 56.011 -0.148 RESID 80 (M): CB 27.552 27.552 31.991 -4.439 RESID 80 (M): H 7.384 7.384 7.714 -0.330 RESID 81 (I): N 130.146 130.146 128.571 1.575 RESID 81 (I): HA 3.485 3.485 4.162 -0.677 RESID 81 (I): C 173.220 173.220 175.398 -2.178 RESID 81 (I): CA 59.285 59.285 60.751 -1.466 RESID 81 (I): CB 34.612 34.612 35.276 -0.664 RESID 81 (I): H 7.856 7.856 8.380 -0.524 RESID 82 (F): N 123.143 123.143 128.322 -5.179 RESID 82 (F): HA 4.327 4.327 4.816 -0.489 RESID 82 (F): C 174.333 174.333 173.778 0.555 RESID 82 (F): CA 56.578 56.578 56.898 -0.320 RESID 82 (F): CB 40.644 40.644 42.860 -2.216 RESID 82 (F): H 6.529 6.529 7.902 -1.373 RESID 83 (V): N 125.079 125.079 125.400 -0.321 RESID 83 (V): HA 3.286 3.286 3.846 -0.560 RESID 83 (V): C 174.444 174.444 175.663 -1.219 RESID 83 (V): CA 64.273 64.273 62.841 1.432 RESID 83 (V): CB 31.352 31.352 31.781 -0.429 RESID 83 (V): H 7.739 7.739 7.947 -0.208 RESID 84 (G): C 172.113 172.113 172.874 -0.761 RESID 84 (G): CA 42.836 42.836 44.337 -1.501 RESID 85 (I): N 120.758 120.758 121.531 -0.773 RESID 85 (I): HA 4.136 4.136 4.413 -0.277 RESID 85 (I): C 175.103 175.103 175.640 -0.537 RESID 85 (I): CA 59.390 59.390 60.374 -0.984 RESID 85 (I): CB 39.528 39.528 38.687 0.841 RESID 85 (I): H 8.327 8.327 8.550 -0.223 RESID 86 (K): N 127.466 127.466 125.834 1.632 RESID 86 (K): HA 3.972 3.972 4.088 -0.116 RESID 86 (K): C 178.442 178.442 176.952 1.490 RESID 86 (K): CA 58.619 58.619 58.113 0.506 RESID 86 (K): CB 32.343 32.343 32.686 -0.343 RESID 86 (K): H 8.518 8.518 8.574 -0.056 RESID 87 (K): N 120.309 120.309 119.667 0.642 RESID 87 (K): HA 4.247 4.247 4.236 0.011 RESID 87 (K): C 177.569 177.569 177.571 -0.002 RESID 87 (K): CA 56.865 56.865 55.958 0.907 RESID 87 (K): CB 32.531 32.531 33.069 -0.538 RESID 87 (K): H 8.368 8.368 8.091 0.277 RESID 88 (K): N 129.999 129.999 123.790 6.209 RESID 88 (K): HA 3.562 3.562 4.110 -0.548 RESID 88 (K): C 177.664 177.664 178.332 -0.668 RESID 88 (K): CA 60.314 60.314 59.800 0.514 RESID 88 (K): CB 32.083 32.083 32.738 -0.655 RESID 88 (K): H 9.151 9.151 8.886 0.265 RESID 89 (E): N 117.925 117.925 119.111 -1.186 RESID 89 (E): HA 3.899 3.899 4.001 -0.102 RESID 89 (E): C 177.911 177.911 178.378 -0.467 RESID 89 (E): CA 59.760 59.760 59.375 0.385 RESID 89 (E): CB 28.814 28.814 28.556 0.258 RESID 89 (E): H 9.462 9.462 8.874 0.588 RESID 90 (E): N 116.437 116.437 119.696 -3.259 RESID 90 (E): HA 4.198 4.198 4.081 0.117 RESID 90 (E): C 178.730 178.730 179.332 -0.602 RESID 90 (E): CA 58.277 58.277 59.664 -1.387 RESID 90 (E): CB 29.990 29.990 29.232 0.758 RESID 90 (E): H 6.347 6.347 8.793 -2.446 RESID 91 (R): N 117.405 117.405 118.992 -1.587 RESID 91 (R): HA 3.740 3.740 4.008 -0.268 RESID 91 (R): C 177.430 177.430 178.482 -1.052 RESID 91 (R): CA 61.182 61.182 59.672 1.510 RESID 91 (R): CB 31.106 31.106 30.091 1.014 RESID 91 (R): H 7.423 7.423 7.662 -0.239 RESID 92 (A): N 120.161 120.161 122.460 -2.299 RESID 92 (A): HA 3.970 3.970 4.082 -0.112 RESID 92 (A): C 181.044 181.044 179.293 1.751 RESID 92 (A): CA 55.281 55.281 55.173 0.108 RESID 92 (A): CB 17.539 17.539 18.358 -0.819 RESID 92 (A): H 8.668 8.668 8.139 0.529 RESID 93 (D): N 122.101 122.101 120.191 1.910 RESID 93 (D): HA 4.208 4.208 4.460 -0.252 RESID 93 (D): C 177.634 177.634 178.540 -0.906 RESID 93 (D): CA 58.147 58.147 57.684 0.463 RESID 93 (D): CB 39.552 39.552 40.755 -1.203 RESID 93 (D): H 8.153 8.153 8.206 -0.053 RESID 94 (L): N 121.208 121.208 122.254 -1.046 RESID 94 (L): HA 4.205 4.205 4.129 0.076 RESID 94 (L): C 178.395 178.395 178.870 -0.475 RESID 94 (L): CA 58.295 58.295 58.037 0.258 RESID 94 (L): CB 41.711 41.711 42.215 -0.504 RESID 94 (L): H 8.183 8.183 8.184 -0.002 RESID 95 (I): N 120.159 120.159 118.597 1.562 RESID 95 (I): HA 3.609 3.609 3.661 -0.052 RESID 95 (I): C 176.351 176.351 177.654 -1.303 RESID 95 (I): CA 66.222 66.222 65.588 0.634 RESID 95 (I): CB 37.668 37.668 37.690 -0.022 RESID 95 (I): H 8.974 8.974 8.456 0.518 RESID 96 (A): N 123.001 123.001 122.381 0.620 RESID 96 (A): HA 4.026 4.026 4.025 0.001 RESID 96 (A): C 180.700 180.700 179.543 1.157 RESID 96 (A): CA 54.933 54.933 55.047 -0.114 RESID 96 (A): CB 16.970 16.970 18.007 -1.037 RESID 96 (A): H 7.974 7.974 7.566 0.408 RESID 97 (Y): N 118.224 118.224 120.203 -1.979 RESID 97 (Y): HA 4.197 4.197 4.143 0.054 RESID 97 (Y): C 176.278 176.278 177.441 -1.163 RESID 97 (Y): CA 61.456 61.456 59.569 1.887 RESID 97 (Y): CB 36.943 36.943 38.268 -1.325 RESID 97 (Y): H 8.089 8.089 8.046 0.043 RESID 98 (L): N 119.118 119.118 118.579 0.539 RESID 98 (L): HA 3.334 3.334 3.390 -0.056 RESID 98 (L): C 179.188 179.188 179.264 -0.076 RESID 98 (L): CA 57.650 57.650 57.869 -0.219 RESID 98 (L): CB 41.645 41.645 41.386 0.259 RESID 98 (L): H 8.982 8.982 8.480 0.502 RESID 99 (K): N 123.889 123.889 118.249 5.640 RESID 99 (K): HA 2.549 2.549 3.687 -1.137 RESID 99 (K): C 176.653 176.653 178.843 -2.190 RESID 99 (K): CA 59.190 59.190 59.542 -0.352 RESID 99 (K): CB 31.869 31.869 31.903 -0.034 RESID 99 (K): H 8.945 8.945 8.276 0.669 RESID 100 (K): N 116.726 116.726 118.696 -1.970 RESID 100 (K): HA 3.976 3.976 4.146 -0.170 RESID 100 (K): C 178.363 178.363 177.553 0.810 RESID 100 (K): CA 57.655 57.655 57.841 -0.186 RESID 100 (K): CB 33.175 33.175 32.603 0.572 RESID 100 (K): H 6.724 6.724 7.524 -0.800 RESID 101 (A): N 119.416 119.416 117.344 2.072 RESID 101 (A): HA 3.795 3.795 5.034 -1.239 RESID 101 (A): C 179.576 179.576 177.018 2.558 RESID 101 (A): CA 54.401 54.401 52.549 1.852 RESID 101 (A): CB 18.353 18.353 19.669 -1.316 RESID 101 (A): H 8.539 8.539 7.710 0.829 RESID 102 (T): N 101.974 101.974 106.374 -4.400 RESID 102 (T): HA 4.157 4.157 3.613 0.544 RESID 102 (T): C 172.872 172.872 174.753 -1.881 RESID 102 (T): CA 61.954 61.954 61.526 0.428 RESID 102 (T): CB 69.403 69.403 70.043 -0.640 RESID 102 (T): H 7.810 7.810 7.972 -0.162 RESID 103 (N): N 118.372 118.372 118.804 -0.432 RESID 103 (N): HA 4.767 4.767 4.743 0.024 RESID 103 (N): C 173.663 173.663 175.056 -1.393 RESID 103 (N): CA 52.469 52.469 52.617 -0.148 RESID 103 (N): CB 41.376 41.376 38.106 3.270 RESID 103 (N): H 6.968 6.968 7.866 -0.898 N HA C CA CB H RESID 3 (V): 5.566 -0.376 0.203 0.271 -0.157 0.148 RESID 4 (E): 1.767 -0.167 1.591 0.697 -1.207 -0.704 RESID 5 (K): 1.747 -0.165 1.943 0.722 0.315 -0.354 RESID 6 (G): 0.966 ----- -1.593 0.246 ----- 0.788 RESID 7 (K): 2.452 -1.084 -0.970 -0.540 0.199 0.258 RESID 8 (K): -1.210 -0.261 0.054 0.673 -0.232 -0.649 RESID 9 (I): -0.581 -0.247 -0.608 3.056 0.505 0.099 RESID 10 (F): -1.022 -0.365 0.647 0.201 -0.138 0.863 RESID 11 (I): 2.345 -0.366 1.220 0.614 -0.260 0.066 RESID 12 (M): -1.829 -0.041 0.558 0.222 0.214 0.462 RESID 13 (K): -2.155 0.527 0.370 -0.860 0.384 0.785 RESID 14 (C): -1.925 0.919 2.057 -5.631 7.877 -0.093 RESID 15 (S): -3.322 -0.428 -1.673 -0.437 -0.736 -0.715 RESID 16 (Q): 2.494 -0.199 -0.733 -0.252 -0.439 0.538 RESID 17 (C): -2.564 -0.572 -3.449 -5.716 8.849 -1.223 RESID 18 (H): -5.346 -2.009 ----- -2.271 -0.452 -2.104 RESID 19 (T): -2.827 -0.509 -0.277 -1.325 -0.037 -0.772 RESID 20 (V): -1.868 -1.043 -1.932 0.381 0.147 -0.657 RESID 21 (E): ----- -0.184 1.023 0.452 -1.044 ----- RESID 22 (K): -0.489 -0.670 0.147 0.036 -1.683 -0.094 RESID 23 (G): 8.560 ----- -0.314 0.354 ----- 0.391 RESID 24 (G): -1.260 ----- -1.204 -0.729 ----- 0.153 RESID 25 (K): -3.063 -0.687 3.315 0.789 -3.312 -0.107 RESID 26 (H): 4.458 -0.923 1.055 0.674 -0.509 -0.233 RESID 27 (K): 2.674 -0.338 -2.145 0.796 -4.670 -0.791 RESID 28 (T): ----- 0.031 -0.560 1.554 0.946 ----- RESID 29 (G): -1.873 ----- -1.776 -1.667 ----- 0.029 RESID 30 (P): ----- -0.027 ----- -1.984 -1.816 ----- RESID 31 (N): ----- -0.660 0.441 0.707 1.085 1.649 RESID 32 (L): 5.612 -0.022 -0.311 -2.155 1.478 -0.074 RESID 33 (H): 2.116 -0.620 0.653 3.080 -1.657 0.133 RESID 34 (G): -0.878 ----- -0.468 0.557 ----- 0.324 RESID 35 (L): -3.707 -0.456 -0.046 -0.199 2.124 -0.295 RESID 36 (F): -2.892 -0.712 0.353 0.229 -0.945 0.351 RESID 37 (G): 1.582 ----- -0.258 -0.520 ----- 0.646 RESID 38 (R): 5.088 -0.210 -0.327 1.549 0.165 0.120 RESID 39 (K): 4.226 0.411 -3.784 0.109 -2.378 -0.238 RESID 40 (T): -0.575 -0.321 0.044 1.438 -2.184 -0.338 RESID 41 (G): 4.110 ----- 0.135 0.041 ----- 0.297 RESID 42 (Q): 1.542 -0.092 0.009 -0.512 -1.324 0.235 RESID 43 (A): -0.533 -0.164 -1.610 -0.349 -0.186 -0.014 RESID 44 (P): ----- 0.128 0.672 -1.073 -0.513 ----- RESID 45 (G): 7.189 ----- -0.815 0.473 ----- 0.712 RESID 46 (Y): -0.009 -0.609 0.977 1.073 1.496 -0.303 RESID 50 (A): 3.310 -0.706 -0.510 1.756 -0.907 0.062 RESID 51 (A): ----- 0.052 -0.738 -1.192 -0.205 ----- RESID 52 (N): 2.398 -0.239 0.069 0.590 0.802 -0.483 RESID 53 (K): 3.804 -0.735 1.370 2.017 -0.537 0.266 RESID 54 (N): -2.597 -0.342 0.056 -0.613 -0.680 0.406 RESID 55 (K): 2.079 -0.274 0.418 1.669 0.257 -0.354 RESID 56 (G): ----- ----- ----- 0.063 ----- ----- RESID 57 (I): ----- -0.214 -0.090 0.082 -2.532 ----- RESID 58 (I): -1.139 -0.059 2.646 -0.833 -1.683 -0.149 RESID 59 (W): 5.229 0.306 0.506 -0.313 0.306 0.437 RESID 60 (G): 1.949 ----- -1.845 -0.879 ----- -0.043 RESID 61 (E): 0.524 -0.266 -0.506 2.389 -0.548 0.659 RESID 62 (D): -2.673 -0.336 1.265 0.467 -1.241 -0.405 RESID 63 (T): -3.436 -0.382 1.209 -1.467 -0.031 0.871 RESID 64 (L): -1.442 0.093 0.138 -0.282 0.624 -0.077 RESID 65 (M): 0.743 -0.289 -0.085 -1.105 -1.524 0.034 RESID 66 (E): -2.851 -0.059 0.528 -0.922 0.799 -1.041 RESID 67 (Y): -1.759 -0.978 -1.692 -1.613 0.984 0.171 RESID 68 (L): -8.495 -0.951 -1.835 -1.605 -0.169 -0.732 RESID 69 (E): -0.715 -0.391 -0.159 -0.482 -0.892 -1.237 RESID 70 (N): -6.441 -1.229 -0.562 -0.079 -1.244 -1.691 RESID 71 (P): ----- -0.400 -1.281 0.028 -1.877 ----- RESID 72 (K): -1.785 -0.676 -0.915 -0.394 -0.201 -0.997 RESID 73 (K): -2.507 -0.331 -0.837 -1.162 0.808 -0.642 RESID 74 (Y): 0.451 -0.270 1.131 1.304 -1.833 -0.595 RESID 75 (I): -2.758 -0.494 6.005 -0.043 -1.129 -0.395 RESID 76 (P): ----- -0.130 1.072 -0.134 -0.723 ----- RESID 77 (G): 2.051 ----- 0.256 0.098 ----- 0.477 RESID 78 (T): -1.454 -0.226 -2.150 -1.789 -1.531 0.053 RESID 79 (K): ----- 0.012 -0.953 -0.048 0.051 ----- RESID 80 (M): 1.643 -1.403 -3.497 -0.148 -4.439 -0.330 RESID 81 (I): 1.575 -0.677 -2.178 -1.466 -0.664 -0.524 RESID 82 (F): -5.179 -0.489 0.555 -0.320 -2.216 -1.373 RESID 83 (V): -0.321 -0.560 -1.219 1.432 -0.429 -0.208 RESID 84 (G): ----- ----- -0.761 -1.501 ----- ----- RESID 85 (I): -0.773 -0.277 -0.537 -0.984 0.841 -0.223 RESID 86 (K): 1.632 -0.116 1.490 0.506 -0.343 -0.056 RESID 87 (K): 0.642 0.011 -0.002 0.907 -0.538 0.277 RESID 88 (K): 6.209 -0.548 -0.668 0.514 -0.655 0.265 RESID 89 (E): -1.186 -0.102 -0.467 0.385 0.258 0.588 RESID 90 (E): -3.259 0.117 -0.602 -1.387 0.758 -2.446 RESID 91 (R): -1.587 -0.268 -1.052 1.510 1.014 -0.239 RESID 92 (A): -2.299 -0.112 1.751 0.108 -0.819 0.529 RESID 93 (D): 1.910 -0.252 -0.906 0.463 -1.203 -0.053 RESID 94 (L): -1.046 0.076 -0.475 0.258 -0.504 -0.002 RESID 95 (I): 1.562 -0.052 -1.303 0.634 -0.022 0.518 RESID 96 (A): 0.620 0.001 1.157 -0.114 -1.037 0.408 RESID 97 (Y): -1.979 0.054 -1.163 1.887 -1.325 0.043 RESID 98 (L): 0.539 -0.056 -0.076 -0.219 0.259 0.502 RESID 99 (K): 5.640 -1.137 -2.190 -0.352 -0.034 0.669 RESID 100 (K): -1.970 -0.170 0.810 -0.186 0.572 -0.800 RESID 101 (A): 2.072 -1.239 2.558 1.852 -1.316 0.829 RESID 102 (T): -4.400 0.544 -1.881 0.428 -0.640 -0.162 RESID 103 (N): -0.432 0.024 -1.393 -0.148 3.270 -0.898 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 87 Average Difference: -0.119 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.654 ppm Count: 111 Average Difference: 0.323 +/- 0.571 ppm DATA CS_STAT_INFO C RMS: 1.443 ppm Count: 96 Average Difference: 0.175 +/- 1.440 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 99 Average Difference: 0.060 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.825 ppm Count: 87 Average Difference: 0.282 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 88 Average Difference: 0.088 +/- 0.675 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 122.784 1.907 RESID 2 (D): HA 4.775 4.775 4.922 -0.147 RESID 2 (D): C 175.662 175.662 175.523 0.139 RESID 2 (D): CA 52.772 52.772 52.685 0.087 RESID 2 (D): CB 42.313 42.313 42.877 -0.564 RESID 2 (D): H 9.541 9.541 8.769 0.772 RESID 3 (V): N 123.739 123.739 118.786 4.953 RESID 3 (V): HA 3.550 3.550 3.929 -0.379 RESID 3 (V): C 177.302 177.302 177.470 -0.168 RESID 3 (V): CA 65.946 65.946 65.429 0.517 RESID 3 (V): CB 31.965 31.965 32.008 -0.043 RESID 3 (V): H 8.569 8.569 8.376 0.193 RESID 4 (E): N 120.310 120.310 119.747 0.563 RESID 4 (E): HA 4.008 4.008 3.996 0.012 RESID 4 (E): C 180.515 180.515 179.110 1.405 RESID 4 (E): CA 58.963 58.963 59.445 -0.482 RESID 4 (E): CB 28.479 28.479 29.382 -0.903 RESID 4 (E): H 8.083 8.083 7.880 0.203 RESID 5 (K): N 121.058 121.058 118.692 2.366 RESID 5 (K): HA 3.899 3.899 4.104 -0.205 RESID 5 (K): C 180.515 180.515 179.156 1.359 RESID 5 (K): CA 59.459 59.459 58.181 1.278 RESID 5 (K): CB 32.454 32.454 32.105 0.349 RESID 5 (K): H 8.096 8.096 7.582 0.514 RESID 6 (G): N 107.193 107.193 107.385 -0.192 RESID 6 (G): C 174.012 174.012 176.098 -2.086 RESID 6 (G): CA 46.479 46.479 46.948 -0.469 RESID 6 (G): H 8.709 8.709 8.220 0.489 RESID 7 (K): N 124.124 124.124 120.778 3.346 RESID 7 (K): HA 2.160 2.160 3.389 -1.229 RESID 7 (K): C 177.457 177.457 178.921 -1.464 RESID 7 (K): CA 59.052 59.052 58.552 0.500 RESID 7 (K): CB 32.105 32.105 31.262 0.842 RESID 7 (K): H 8.039 8.039 8.251 -0.212 RESID 8 (K): N 116.732 116.732 118.405 -1.673 RESID 8 (K): HA 3.815 3.815 4.119 -0.304 RESID 8 (K): C 179.228 179.228 179.041 0.187 RESID 8 (K): CA 59.322 59.322 58.614 0.708 RESID 8 (K): CB 31.815 31.815 31.724 0.091 RESID 8 (K): H 6.958 6.958 7.616 -0.658 RESID 9 (I): N 119.269 119.269 119.569 -0.300 RESID 9 (I): HA 3.719 3.719 3.934 -0.215 RESID 9 (I): C 177.006 177.006 178.151 -1.145 RESID 9 (I): CA 65.105 65.105 62.744 2.361 RESID 9 (I): CB 37.562 37.562 36.844 0.718 RESID 9 (I): H 7.681 7.681 7.304 0.377 RESID 10 (F): N 120.908 120.908 121.495 -0.587 RESID 10 (F): HA 3.973 3.973 4.365 -0.392 RESID 10 (F): C 178.820 178.820 178.067 0.753 RESID 10 (F): CA 62.164 62.164 61.598 0.566 RESID 10 (F): CB 39.377 39.377 39.591 -0.214 RESID 10 (F): H 8.635 8.635 7.726 0.909 RESID 11 (I): N 121.053 121.053 119.210 1.843 RESID 11 (I): HA 3.316 3.316 3.759 -0.443 RESID 11 (I): C 178.867 178.867 177.694 1.173 RESID 11 (I): CA 65.622 65.622 65.039 0.583 RESID 11 (I): CB 37.617 37.617 37.996 -0.379 RESID 11 (I): H 8.834 8.834 8.491 0.343 RESID 12 (M): N 117.328 117.328 117.967 -0.639 RESID 12 (M): HA 4.219 4.219 4.222 -0.003 RESID 12 (M): C 177.972 177.972 177.453 0.519 RESID 12 (M): CA 58.560 58.560 58.263 0.297 RESID 12 (M): CB 33.675 33.675 33.344 0.331 RESID 12 (M): H 8.047 8.047 7.965 0.082 RESID 13 (K): N 113.452 113.452 114.638 -1.186 RESID 13 (K): HA 4.935 4.935 4.484 0.451 RESID 13 (K): C 177.353 177.353 177.034 0.319 RESID 13 (K): CA 57.260 57.260 56.885 0.375 RESID 13 (K): CB 35.199 35.199 34.476 0.723 RESID 13 (K): H 9.016 9.016 7.801 1.215 RESID 14 (C): N 115.390 115.390 117.893 -2.503 RESID 14 (C): HA 5.296 5.296 4.497 0.799 RESID 14 (C): C 177.723 177.723 175.612 2.111 RESID 14 (C): CA 54.119 54.119 59.729 -5.610 RESID 14 (C): CB 36.784 36.784 28.843 7.941 RESID 14 (C): H 8.130 8.130 8.509 -0.379 RESID 15 (S): N 114.347 114.347 118.101 -3.754 RESID 15 (S): HA 3.768 3.768 4.137 -0.369 RESID 15 (S): C 174.272 174.272 176.271 -1.999 RESID 15 (S): CA 60.587 60.587 61.572 -0.985 RESID 15 (S): CB 62.483 62.483 63.263 -0.780 RESID 15 (S): H 7.297 7.297 8.118 -0.821 RESID 16 (Q): N 120.608 120.608 118.530 2.078 RESID 16 (Q): HA 3.909 3.909 4.087 -0.178 RESID 16 (Q): C 176.559 176.559 177.162 -0.603 RESID 16 (Q): CA 57.938 57.938 58.350 -0.412 RESID 16 (Q): CB 27.900 27.900 28.148 -0.248 RESID 16 (Q): H 8.879 8.879 8.603 0.276 RESID 17 (C): N 112.857 112.857 115.648 -2.791 RESID 17 (C): HA 4.084 4.084 4.728 -0.644 RESID 17 (C): C 171.419 171.419 175.170 -3.751 RESID 17 (C): CA 53.967 53.967 59.718 -5.751 RESID 17 (C): CB 38.172 38.172 29.520 8.652 RESID 17 (C): H 6.805 6.805 7.942 -1.137 RESID 18 (H): N 113.603 113.603 119.560 -5.957 RESID 18 (H): HA 3.622 3.622 4.890 -1.268 RESID 18 (H): CA 53.514 53.514 57.285 -3.771 RESID 18 (H): CB 31.916 31.916 30.836 1.080 RESID 18 (H): H 6.223 6.223 8.223 -2.000 RESID 19 (T): N 109.280 109.280 110.658 -1.378 RESID 19 (T): HA 4.413 4.413 4.899 -0.486 RESID 19 (T): C 174.026 174.026 174.217 -0.191 RESID 19 (T): CA 58.557 58.557 60.449 -1.892 RESID 19 (T): CB 71.176 71.176 70.906 0.270 RESID 19 (T): H 7.636 7.636 8.476 -0.840 RESID 20 (V): N 110.620 110.620 113.619 -2.999 RESID 20 (V): HA 3.765 3.765 4.833 -1.068 RESID 20 (V): C 173.470 173.470 174.319 -0.849 RESID 20 (V): CA 60.794 60.794 60.206 0.588 RESID 20 (V): CB 33.427 33.427 32.004 1.423 RESID 20 (V): H 7.675 7.675 8.427 -0.752 RESID 21 (E): HA 4.134 4.134 4.558 -0.424 RESID 21 (E): C 177.538 177.538 176.261 1.277 RESID 21 (E): CA 56.452 56.452 54.510 1.942 RESID 21 (E): CB 29.646 29.646 32.656 -3.010 RESID 22 (K): N 126.123 126.123 125.919 0.204 RESID 22 (K): HA 3.052 3.052 4.138 -1.086 RESID 22 (K): C 177.538 177.538 177.588 -0.050 RESID 22 (K): CA 57.749 57.749 58.371 -0.622 RESID 22 (K): CB 30.941 30.941 32.216 -1.275 RESID 22 (K): H 8.717 8.717 8.777 -0.060 RESID 23 (G): N 117.177 117.177 111.633 5.544 RESID 23 (G): C 174.531 174.531 174.451 0.080 RESID 23 (G): CA 44.906 44.906 44.502 0.404 RESID 23 (G): H 9.078 9.078 8.801 0.277 RESID 24 (G): N 107.042 107.042 108.950 -1.908 RESID 24 (G): C 172.234 172.234 174.264 -2.030 RESID 24 (G): CA 44.146 44.146 44.907 -0.761 RESID 24 (G): H 7.730 7.730 7.731 -0.002 RESID 25 (K): N 118.452 118.452 123.611 -5.159 RESID 25 (K): HA 3.833 3.833 4.276 -0.443 RESID 25 (K): C 178.209 178.209 175.549 2.660 RESID 25 (K): CA 55.712 55.712 54.782 0.930 RESID 25 (K): CB 32.861 32.861 34.038 -1.177 RESID 25 (K): H 8.222 8.222 8.093 0.129 RESID 26 (H): N 122.465 122.465 116.512 5.953 RESID 26 (H): HA 4.192 4.192 5.259 -1.067 RESID 26 (H): C 175.081 175.081 174.541 0.540 RESID 26 (H): CA 55.813 55.813 54.706 1.107 RESID 26 (H): CB 30.173 30.173 30.888 -0.715 RESID 26 (H): H 8.545 8.545 8.088 0.457 RESID 27 (K): N 126.571 126.571 123.799 2.772 RESID 27 (K): HA 4.370 4.370 4.903 -0.533 RESID 27 (K): C 175.781 175.781 177.403 -1.622 RESID 27 (K): CA 55.066 55.066 54.973 0.093 RESID 27 (K): CB 30.731 30.731 34.138 -3.407 RESID 27 (K): H 7.439 7.439 8.120 -0.681 RESID 28 (T): HA 4.017 4.017 4.033 -0.016 RESID 28 (T): C 174.931 174.931 175.442 -0.511 RESID 28 (T): CA 67.083 67.083 65.859 1.224 RESID 28 (T): CB 69.766 69.766 68.877 0.889 RESID 29 (G): N 106.150 106.150 107.761 -1.611 RESID 29 (G): C 169.328 169.328 171.458 -2.130 RESID 29 (G): CA 40.882 40.882 42.640 -1.758 RESID 29 (G): H 7.548 7.548 7.666 -0.118 RESID 30 (P): HA 3.590 3.590 3.426 0.164 RESID 30 (P): CA 60.269 60.269 61.533 -1.264 RESID 30 (P): CB 31.020 31.020 32.812 -1.792 RESID 31 (N): HA 4.023 4.023 4.488 -0.465 RESID 31 (N): C 176.303 176.303 176.665 -0.362 RESID 31 (N): CA 54.344 54.344 54.127 0.217 RESID 31 (N): CB 39.785 39.785 38.320 1.465 RESID 31 (N): H 10.198 10.198 8.556 1.642 RESID 32 (L): N 121.653 121.653 115.693 5.960 RESID 32 (L): HA 3.867 3.867 3.900 -0.033 RESID 32 (L): C 174.533 174.533 174.959 -0.426 RESID 32 (L): CA 53.287 53.287 56.005 -2.718 RESID 32 (L): CB 42.520 42.520 41.109 1.411 RESID 32 (L): H 7.889 7.889 7.929 -0.040 RESID 33 (H): N 119.860 119.860 116.959 2.901 RESID 33 (H): HA 3.707 3.707 4.277 -0.570 RESID 33 (H): C 176.992 176.992 176.038 0.954 RESID 33 (H): CA 60.491 60.491 56.838 3.653 RESID 33 (H): CB 28.223 28.223 29.625 -1.402 RESID 33 (H): H 7.445 7.445 7.747 -0.302 RESID 34 (G): N 114.645 114.645 112.888 1.757 RESID 34 (G): C 174.473 174.473 174.752 -0.279 RESID 34 (G): CA 45.713 45.713 45.418 0.295 RESID 34 (G): H 8.763 8.763 8.859 -0.096 RESID 35 (L): N 117.774 117.774 121.530 -3.756 RESID 35 (L): HA 3.527 3.527 3.993 -0.466 RESID 35 (L): C 176.507 176.507 177.022 -0.515 RESID 35 (L): CA 57.459 57.459 57.624 -0.165 RESID 35 (L): CB 43.808 43.808 42.173 1.635 RESID 35 (L): H 7.010 7.010 7.482 -0.472 RESID 36 (F): N 113.600 113.600 116.211 -2.611 RESID 36 (F): HA 3.848 3.848 4.670 -0.822 RESID 36 (F): C 176.553 176.553 176.309 0.244 RESID 36 (F): CA 59.702 59.702 58.855 0.848 RESID 36 (F): CB 36.223 36.223 37.144 -0.921 RESID 36 (F): H 8.694 8.694 8.363 0.331 RESID 37 (G): N 112.857 112.857 109.490 3.367 RESID 37 (G): C 173.382 173.382 173.353 0.029 RESID 37 (G): CA 44.455 44.455 44.782 -0.327 RESID 37 (G): H 8.839 8.839 8.499 0.340 RESID 38 (R): N 124.035 124.035 121.248 2.787 RESID 38 (R): HA 4.449 4.449 4.648 -0.199 RESID 38 (R): C 174.415 174.415 175.949 -1.534 RESID 38 (R): CA 55.764 55.764 54.960 0.804 RESID 38 (R): CB 32.411 32.411 31.422 0.989 RESID 38 (R): H 8.215 8.215 7.908 0.307 RESID 39 (K): N 123.290 123.290 122.922 0.368 RESID 39 (K): HA 4.847 4.847 4.120 0.727 RESID 39 (K): C 172.219 172.219 176.634 -4.415 RESID 39 (K): CA 55.199 55.199 56.354 -1.155 RESID 39 (K): CB 33.682 33.682 32.767 0.914 RESID 39 (K): H 8.147 8.147 8.619 -0.472 RESID 40 (T): N 113.158 113.158 117.691 -4.533 RESID 40 (T): HA 4.463 4.463 4.307 0.156 RESID 40 (T): C 175.638 175.638 175.039 0.599 RESID 40 (T): CA 61.920 61.920 63.879 -1.959 RESID 40 (T): CB 68.539 68.539 69.438 -0.899 RESID 40 (T): H 7.804 7.804 8.528 -0.724 RESID 41 (G): N 111.811 111.811 114.106 -2.295 RESID 41 (G): C 174.720 174.720 173.745 0.975 RESID 41 (G): CA 46.409 46.409 45.317 1.092 RESID 41 (G): H 9.040 9.040 8.619 0.421 RESID 42 (Q): N 117.180 117.180 120.306 -3.126 RESID 42 (Q): HA 4.354 4.354 4.678 -0.324 RESID 42 (Q): C 175.152 175.152 175.166 -0.014 RESID 42 (Q): CA 54.615 54.615 55.098 -0.483 RESID 42 (Q): CB 28.977 28.977 29.389 -0.412 RESID 42 (Q): H 8.084 8.084 7.876 0.208 RESID 43 (A): N 125.825 125.825 127.572 -1.747 RESID 43 (A): HA 4.536 4.536 4.909 -0.373 RESID 43 (A): C 175.308 175.308 174.510 0.798 RESID 43 (A): CA 49.991 49.991 49.891 0.100 RESID 43 (A): CB 18.488 18.488 20.546 -2.058 RESID 43 (A): H 8.063 8.063 8.214 -0.151 RESID 44 (P): HA 4.356 4.356 4.319 0.037 RESID 44 (P): C 178.294 178.294 177.453 0.841 RESID 44 (P): CA 63.456 63.456 64.204 -0.748 RESID 44 (P): CB 31.514 31.514 31.600 -0.086 RESID 45 (G): N 112.024 112.024 110.891 1.133 RESID 45 (G): C 173.301 173.301 174.105 -0.804 RESID 45 (G): CA 45.350 45.350 45.436 -0.086 RESID 45 (G): H 8.831 8.831 8.797 0.034 RESID 46 (Y): N 120.307 120.307 116.859 3.448 RESID 46 (Y): HA 4.192 4.192 4.625 -0.433 RESID 46 (Y): C 174.910 174.910 175.699 -0.789 RESID 46 (Y): CA 57.515 57.515 57.810 -0.295 RESID 46 (Y): CB 39.539 39.539 40.012 -0.473 RESID 46 (Y): H 7.661 7.661 8.076 -0.415 RESID 50 (A): N 125.381 125.381 125.895 -0.514 RESID 50 (A): HA 4.166 4.166 4.334 -0.168 RESID 50 (A): C 178.430 178.430 178.345 0.085 RESID 50 (A): CA 53.813 53.813 53.959 -0.146 RESID 50 (A): CB 17.942 17.942 18.925 -0.983 RESID 50 (A): H 8.507 8.507 8.502 0.005 RESID 51 (A): HA 3.993 3.993 3.885 0.108 RESID 51 (A): C 178.634 178.634 179.592 -0.958 RESID 51 (A): CA 53.932 53.932 54.953 -1.022 RESID 51 (A): CB 18.249 18.249 18.154 0.095 RESID 52 (N): N 117.178 117.178 116.144 1.034 RESID 52 (N): HA 4.329 4.329 4.388 -0.059 RESID 52 (N): C 176.255 176.255 177.510 -1.255 RESID 52 (N): CA 55.769 55.769 56.931 -1.162 RESID 52 (N): CB 39.253 39.253 38.083 1.170 RESID 52 (N): H 8.286 8.286 8.608 -0.322 RESID 53 (K): N 120.164 120.164 119.028 1.136 RESID 53 (K): HA 3.728 3.728 4.022 -0.294 RESID 53 (K): C 177.676 177.676 178.224 -0.548 RESID 53 (K): CA 58.402 58.402 59.037 -0.635 RESID 53 (K): CB 32.296 32.296 32.245 0.051 RESID 53 (K): H 8.152 8.152 8.107 0.045 RESID 54 (N): N 116.286 116.286 115.828 0.458 RESID 54 (N): HA 4.389 4.389 4.721 -0.332 RESID 54 (N): C 175.501 175.501 176.313 -0.812 RESID 54 (N): CA 53.488 53.488 55.487 -1.999 RESID 54 (N): CB 38.101 38.101 40.038 -1.937 RESID 54 (N): H 8.553 8.553 7.802 0.751 RESID 55 (K): N 121.354 121.354 118.278 3.076 RESID 55 (K): HA 4.032 4.032 4.658 -0.626 RESID 55 (K): C 177.422 177.422 175.181 2.241 RESID 55 (K): CA 56.818 56.818 55.379 1.439 RESID 55 (K): CB 31.536 31.536 33.340 -1.804 RESID 55 (K): H 7.634 7.634 8.362 -0.728 RESID 56 (G): CA 46.052 46.052 43.977 2.075 RESID 57 (I): HA 4.042 4.042 4.237 -0.195 RESID 57 (I): C 173.923 173.923 174.017 -0.094 RESID 57 (I): CA 58.621 58.621 58.935 -0.314 RESID 57 (I): CB 38.366 38.366 40.028 -1.662 RESID 58 (I): N 121.053 121.053 124.875 -3.822 RESID 58 (I): HA 4.082 4.082 3.816 0.266 RESID 58 (I): C 177.495 177.495 175.744 1.751 RESID 58 (I): CA 58.867 58.867 60.399 -1.532 RESID 58 (I): CB 38.504 38.504 38.856 -0.352 RESID 58 (I): H 7.988 7.988 8.129 -0.141 RESID 59 (W): N 130.896 130.896 129.333 1.563 RESID 59 (W): HA 4.829 4.829 4.627 0.202 RESID 59 (W): C 175.793 175.793 175.980 -0.187 RESID 59 (W): CA 57.229 57.229 56.278 0.951 RESID 59 (W): CB 29.908 29.908 30.007 -0.099 RESID 59 (W): H 8.931 8.931 8.562 0.369 RESID 60 (G): N 111.218 111.218 110.487 0.731 RESID 60 (G): C 171.636 171.636 173.426 -1.790 RESID 60 (G): CA 44.214 44.214 45.548 -1.334 RESID 60 (G): H 7.839 7.839 8.662 -0.823 RESID 61 (E): N 120.606 120.606 118.776 1.830 RESID 61 (E): HA 3.858 3.858 4.063 -0.205 RESID 61 (E): C 177.011 177.011 178.056 -1.045 RESID 61 (E): CA 62.088 62.088 59.906 2.182 RESID 61 (E): CB 29.364 29.364 29.877 -0.513 RESID 61 (E): H 9.619 9.619 8.870 0.749 RESID 62 (D): N 114.943 114.943 115.138 -0.195 RESID 62 (D): HA 4.334 4.334 4.774 -0.440 RESID 62 (D): C 179.228 179.228 177.606 1.622 RESID 62 (D): CA 57.208 57.208 56.021 1.187 RESID 62 (D): CB 39.477 39.477 40.647 -1.170 RESID 62 (D): H 8.396 8.396 8.441 -0.045 RESID 63 (T): N 112.857 112.857 114.632 -1.775 RESID 63 (T): HA 4.116 4.116 4.231 -0.115 RESID 63 (T): C 177.971 177.971 176.587 1.384 RESID 63 (T): CA 63.601 63.601 65.056 -1.455 RESID 63 (T): CB 68.918 68.918 68.962 -0.044 RESID 63 (T): H 8.246 8.246 7.513 0.733 RESID 64 (L): N 121.355 121.355 122.378 -1.023 RESID 64 (L): HA 4.233 4.233 4.238 -0.005 RESID 64 (L): C 178.628 178.628 178.930 -0.302 RESID 64 (L): CA 58.314 58.314 57.788 0.526 RESID 64 (L): CB 42.355 42.355 41.619 0.736 RESID 64 (L): H 8.809 8.809 8.412 0.397 RESID 65 (M): N 118.519 118.519 119.187 -0.668 RESID 65 (M): HA 3.896 3.896 4.187 -0.291 RESID 65 (M): C 177.782 177.782 177.200 0.582 RESID 65 (M): CA 57.910 57.910 58.655 -0.745 RESID 65 (M): CB 31.019 31.019 32.463 -1.444 RESID 65 (M): H 7.934 7.934 8.036 -0.102 RESID 66 (E): N 117.027 117.027 118.932 -1.905 RESID 66 (E): HA 3.958 3.958 4.101 -0.143 RESID 66 (E): C 178.928 178.928 179.251 -0.323 RESID 66 (E): CA 58.103 58.103 58.688 -0.585 RESID 66 (E): CB 29.676 29.676 29.349 0.327 RESID 66 (E): H 6.795 6.795 7.855 -1.060 RESID 67 (Y): N 120.608 120.608 122.130 -1.522 RESID 67 (Y): HA 3.501 3.501 4.392 -0.891 RESID 67 (Y): C 176.312 176.312 177.583 -1.271 RESID 67 (Y): CA 59.911 59.911 61.506 -1.595 RESID 67 (Y): CB 40.118 40.118 39.353 0.765 RESID 67 (Y): H 8.170 8.170 8.004 0.166 RESID 68 (L): N 109.278 109.278 119.357 -10.079 RESID 68 (L): HA 2.986 2.986 3.903 -0.917 RESID 68 (L): C 176.652 176.652 178.954 -2.302 RESID 68 (L): CA 55.211 55.211 57.287 -2.076 RESID 68 (L): CB 41.188 41.188 41.587 -0.399 RESID 68 (L): H 8.108 8.108 8.238 -0.130 RESID 69 (E): N 119.118 119.118 119.943 -0.825 RESID 69 (E): HA 3.860 3.860 4.322 -0.462 RESID 69 (E): C 176.033 176.033 175.858 0.175 RESID 69 (E): CA 58.526 58.526 59.050 -0.524 RESID 69 (E): CB 29.549 29.549 30.556 -1.008 RESID 69 (E): H 6.783 6.783 8.258 -1.475 RESID 70 (N): N 105.553 105.553 112.136 -6.583 RESID 70 (N): HA 4.131 4.131 5.133 -1.002 RESID 70 (N): C 172.247 172.247 173.200 -0.953 RESID 70 (N): CA 51.365 51.365 51.243 0.122 RESID 70 (N): CB 36.797 36.797 38.612 -1.815 RESID 70 (N): H 6.092 6.092 7.757 -1.665 RESID 71 (P): HA 3.517 3.517 3.882 -0.365 RESID 71 (P): C 176.414 176.414 177.524 -1.110 RESID 71 (P): CA 65.672 65.672 64.800 0.872 RESID 71 (P): CB 29.935 29.935 31.717 -1.782 RESID 72 (K): N 113.454 113.454 117.079 -3.625 RESID 72 (K): HA 3.715 3.715 4.281 -0.566 RESID 72 (K): C 177.234 177.234 177.747 -0.513 RESID 72 (K): CA 57.046 57.046 57.323 -0.277 RESID 72 (K): CB 31.565 31.565 30.821 0.744 RESID 72 (K): H 7.457 7.457 8.187 -0.730 RESID 73 (K): N 118.522 118.522 118.855 -0.333 RESID 73 (K): HA 3.790 3.790 4.152 -0.362 RESID 73 (K): C 176.890 176.890 177.381 -0.491 RESID 73 (K): CA 57.407 57.407 58.391 -0.984 RESID 73 (K): CB 32.899 32.899 32.740 0.158 RESID 73 (K): H 6.855 6.855 7.690 -0.835 RESID 74 (Y): N 118.674 118.674 115.951 2.723 RESID 74 (Y): HA 4.231 4.231 4.663 -0.432 RESID 74 (Y): C 175.794 175.794 175.591 0.203 RESID 74 (Y): CA 60.721 60.721 58.825 1.897 RESID 74 (Y): CB 39.536 39.536 42.058 -2.522 RESID 74 (Y): H 7.219 7.219 7.647 -0.428 RESID 75 (I): N 114.346 114.346 119.707 -5.361 RESID 75 (I): HA 4.067 4.067 4.732 -0.665 RESID 75 (I): C 179.773 179.773 174.144 5.629 RESID 75 (I): CA 58.474 58.474 58.928 -0.454 RESID 75 (I): CB 37.615 37.615 38.554 -0.939 RESID 75 (I): H 8.189 8.189 8.180 0.009 RESID 76 (P): HA 4.477 4.477 4.391 0.086 RESID 76 (P): C 178.583 178.583 177.559 1.024 RESID 76 (P): CA 64.021 64.021 64.349 -0.328 RESID 76 (P): CB 31.137 31.137 31.863 -0.726 RESID 77 (G): N 108.831 108.831 106.840 1.991 RESID 77 (G): C 174.866 174.866 174.607 0.259 RESID 77 (G): CA 44.314 44.314 44.452 -0.138 RESID 77 (G): H 8.563 8.563 8.369 0.194 RESID 78 (T): N 115.541 115.541 115.431 0.110 RESID 78 (T): HA 4.226 4.226 4.615 -0.389 RESID 78 (T): C 173.114 173.114 175.039 -1.925 RESID 78 (T): CA 61.759 61.759 62.288 -0.529 RESID 78 (T): CB 67.910 67.910 70.064 -2.154 RESID 78 (T): H 7.922 7.922 7.551 0.371 RESID 79 (K): HA 4.381 4.381 4.347 0.034 RESID 79 (K): C 175.845 175.845 176.395 -0.550 RESID 79 (K): CA 55.526 55.526 56.280 -0.754 RESID 79 (K): CB 32.303 32.303 32.650 -0.347 RESID 80 (M): N 123.515 123.515 121.736 1.779 RESID 80 (M): HA 2.934 2.934 4.370 -1.436 RESID 80 (M): C 171.833 171.833 175.403 -3.570 RESID 80 (M): CA 55.863 55.863 56.152 -0.289 RESID 80 (M): CB 27.552 27.552 32.983 -5.431 RESID 80 (M): H 7.384 7.384 7.669 -0.285 RESID 81 (I): N 130.146 130.146 129.076 1.070 RESID 81 (I): HA 3.485 3.485 4.345 -0.860 RESID 81 (I): C 173.220 173.220 175.239 -2.019 RESID 81 (I): CA 59.285 59.285 60.421 -1.136 RESID 81 (I): CB 34.612 34.612 35.619 -1.007 RESID 81 (I): H 7.856 7.856 8.690 -0.834 RESID 82 (F): N 123.143 123.143 128.054 -4.911 RESID 82 (F): HA 4.327 4.327 4.740 -0.413 RESID 82 (F): C 174.333 174.333 174.968 -0.635 RESID 82 (F): CA 56.578 56.578 57.349 -0.771 RESID 82 (F): CB 40.644 40.644 42.001 -1.357 RESID 82 (F): H 6.529 6.529 8.041 -1.512 RESID 83 (V): N 125.079 125.079 123.893 1.186 RESID 83 (V): HA 3.286 3.286 3.925 -0.639 RESID 83 (V): C 174.444 174.444 175.999 -1.555 RESID 83 (V): CA 64.273 64.273 63.355 0.918 RESID 83 (V): CB 31.352 31.352 31.746 -0.394 RESID 83 (V): H 7.739 7.739 7.986 -0.247 RESID 84 (G): C 172.113 172.113 173.203 -1.090 RESID 84 (G): CA 42.836 42.836 44.239 -1.403 RESID 85 (I): N 120.758 120.758 120.810 -0.052 RESID 85 (I): HA 4.136 4.136 4.266 -0.130 RESID 85 (I): C 175.103 175.103 177.136 -2.033 RESID 85 (I): CA 59.390 59.390 61.268 -1.878 RESID 85 (I): CB 39.528 39.528 39.225 0.303 RESID 85 (I): H 8.327 8.327 8.623 -0.296 RESID 86 (K): N 127.466 127.466 125.228 2.238 RESID 86 (K): HA 3.972 3.972 4.304 -0.332 RESID 86 (K): C 178.442 178.442 175.951 2.491 RESID 86 (K): CA 58.619 58.619 56.974 1.645 RESID 86 (K): CB 32.343 32.343 32.465 -0.122 RESID 86 (K): H 8.518 8.518 8.715 -0.197 RESID 87 (K): N 120.309 120.309 118.807 1.502 RESID 87 (K): HA 4.247 4.247 4.617 -0.370 RESID 87 (K): C 177.569 177.569 176.063 1.506 RESID 87 (K): CA 56.865 56.865 54.899 1.966 RESID 87 (K): CB 32.531 32.531 33.014 -0.483 RESID 87 (K): H 8.368 8.368 7.941 0.427 RESID 88 (K): N 129.999 129.999 126.314 3.685 RESID 88 (K): HA 3.562 3.562 3.886 -0.324 RESID 88 (K): C 177.664 177.664 178.823 -1.159 RESID 88 (K): CA 60.314 60.314 59.941 0.373 RESID 88 (K): CB 32.083 32.083 32.406 -0.323 RESID 88 (K): H 9.151 9.151 9.033 0.118 RESID 89 (E): N 117.925 117.925 117.789 0.136 RESID 89 (E): HA 3.899 3.899 4.070 -0.171 RESID 89 (E): C 177.911 177.911 178.831 -0.920 RESID 89 (E): CA 59.760 59.760 59.032 0.728 RESID 89 (E): CB 28.814 28.814 28.860 -0.046 RESID 89 (E): H 9.462 9.462 8.881 0.581 RESID 90 (E): N 116.437 116.437 119.721 -3.284 RESID 90 (E): HA 4.198 4.198 4.194 0.004 RESID 90 (E): C 178.730 178.730 178.322 0.408 RESID 90 (E): CA 58.277 58.277 58.396 -0.119 RESID 90 (E): CB 29.990 29.990 29.539 0.451 RESID 90 (E): H 6.347 6.347 7.773 -1.426 RESID 91 (R): N 117.405 117.405 117.821 -0.416 RESID 91 (R): HA 3.740 3.740 4.057 -0.317 RESID 91 (R): C 177.430 177.430 177.885 -0.455 RESID 91 (R): CA 61.182 61.182 58.056 3.126 RESID 91 (R): CB 31.106 31.106 29.511 1.595 RESID 91 (R): H 7.423 7.423 7.927 -0.504 RESID 92 (A): N 120.161 120.161 120.947 -0.786 RESID 92 (A): HA 3.970 3.970 4.206 -0.236 RESID 92 (A): C 181.044 181.044 179.123 1.921 RESID 92 (A): CA 55.281 55.281 54.685 0.596 RESID 92 (A): CB 17.539 17.539 18.460 -0.921 RESID 92 (A): H 8.668 8.668 7.632 1.036 RESID 93 (D): N 122.101 122.101 119.475 2.626 RESID 93 (D): HA 4.208 4.208 4.645 -0.437 RESID 93 (D): C 177.634 177.634 178.177 -0.543 RESID 93 (D): CA 58.147 58.147 57.083 1.064 RESID 93 (D): CB 39.552 39.552 41.321 -1.769 RESID 93 (D): H 8.153 8.153 7.647 0.506 RESID 94 (L): N 121.208 121.208 123.086 -1.878 RESID 94 (L): HA 4.205 4.205 4.094 0.111 RESID 94 (L): C 178.395 178.395 178.890 -0.495 RESID 94 (L): CA 58.295 58.295 58.185 0.110 RESID 94 (L): CB 41.711 41.711 42.244 -0.533 RESID 94 (L): H 8.183 8.183 7.811 0.372 RESID 95 (I): N 120.159 120.159 117.672 2.487 RESID 95 (I): HA 3.609 3.609 3.684 -0.075 RESID 95 (I): C 176.351 176.351 177.424 -1.073 RESID 95 (I): CA 66.222 66.222 65.418 0.804 RESID 95 (I): CB 37.668 37.668 37.530 0.138 RESID 95 (I): H 8.974 8.974 8.670 0.304 RESID 96 (A): N 123.001 123.001 122.260 0.741 RESID 96 (A): HA 4.026 4.026 3.940 0.086 RESID 96 (A): C 180.700 180.700 179.339 1.361 RESID 96 (A): CA 54.933 54.933 54.791 0.142 RESID 96 (A): CB 16.970 16.970 18.201 -1.231 RESID 96 (A): H 7.974 7.974 7.698 0.276 RESID 97 (Y): N 118.224 118.224 120.082 -1.858 RESID 97 (Y): HA 4.197 4.197 4.120 0.077 RESID 97 (Y): C 176.278 176.278 177.257 -0.979 RESID 97 (Y): CA 61.456 61.456 59.553 1.903 RESID 97 (Y): CB 36.943 36.943 38.289 -1.346 RESID 97 (Y): H 8.089 8.089 8.127 -0.038 RESID 98 (L): N 119.118 119.118 118.973 0.145 RESID 98 (L): HA 3.334 3.334 3.374 -0.040 RESID 98 (L): C 179.188 179.188 179.132 0.056 RESID 98 (L): CA 57.650 57.650 57.693 -0.043 RESID 98 (L): CB 41.645 41.645 41.223 0.422 RESID 98 (L): H 8.982 8.982 8.442 0.540 RESID 99 (K): N 123.889 123.889 118.650 5.239 RESID 99 (K): HA 2.549 2.549 3.754 -1.205 RESID 99 (K): C 176.653 176.653 177.800 -1.147 RESID 99 (K): CA 59.190 59.190 58.281 0.909 RESID 99 (K): CB 31.869 31.869 31.843 0.025 RESID 99 (K): H 8.945 8.945 8.218 0.727 RESID 100 (K): N 116.726 116.726 118.361 -1.635 RESID 100 (K): HA 3.976 3.976 4.167 -0.191 RESID 100 (K): C 178.363 178.363 177.614 0.749 RESID 100 (K): CA 57.655 57.655 57.629 0.026 RESID 100 (K): CB 33.175 33.175 33.002 0.173 RESID 100 (K): H 6.724 6.724 7.481 -0.757 RESID 101 (A): N 119.416 119.416 120.607 -1.191 RESID 101 (A): HA 3.795 3.795 4.560 -0.765 RESID 101 (A): C 179.576 179.576 179.030 0.546 RESID 101 (A): CA 54.401 54.401 54.419 -0.017 RESID 101 (A): CB 18.353 18.353 19.561 -1.208 RESID 101 (A): H 8.539 8.539 8.054 0.485 RESID 102 (T): N 101.974 101.974 110.829 -8.855 RESID 102 (T): HA 4.157 4.157 3.486 0.671 RESID 102 (T): C 172.872 172.872 175.201 -2.329 RESID 102 (T): CA 61.954 61.954 63.748 -1.794 RESID 102 (T): CB 69.403 69.403 68.278 1.125 RESID 102 (T): H 7.810 7.810 8.066 -0.256 RESID 103 (N): N 118.372 118.372 118.630 -0.258 RESID 103 (N): HA 4.767 4.767 4.748 0.019 RESID 103 (N): C 173.663 173.663 175.197 -1.534 RESID 103 (N): CA 52.469 52.469 53.686 -1.217 RESID 103 (N): CB 41.376 41.376 38.453 2.923 RESID 103 (N): H 6.968 6.968 8.184 -1.216 N HA C CA CB H RESID 3 (V): 4.953 -0.379 -0.168 0.517 -0.043 0.193 RESID 4 (E): 0.563 0.012 1.405 -0.482 -0.903 0.203 RESID 5 (K): 2.366 -0.205 1.359 1.278 0.349 0.514 RESID 6 (G): -0.192 ----- -2.086 -0.469 ----- 0.489 RESID 7 (K): 3.346 -1.229 -1.464 0.500 0.842 -0.212 RESID 8 (K): -1.673 -0.304 0.187 0.708 0.091 -0.658 RESID 9 (I): -0.300 -0.215 -1.145 2.361 0.718 0.377 RESID 10 (F): -0.587 -0.392 0.753 0.566 -0.214 0.909 RESID 11 (I): 1.843 -0.443 1.173 0.583 -0.379 0.343 RESID 12 (M): -0.639 -0.003 0.519 0.297 0.331 0.082 RESID 13 (K): -1.186 0.451 0.319 0.375 0.723 1.215 RESID 14 (C): -2.503 0.799 2.111 -5.610 7.941 -0.379 RESID 15 (S): -3.754 -0.369 -1.999 -0.985 -0.780 -0.821 RESID 16 (Q): 2.078 -0.178 -0.603 -0.412 -0.248 0.276 RESID 17 (C): -2.791 -0.644 -3.751 -5.751 8.652 -1.137 RESID 18 (H): -5.957 -1.268 ----- -3.771 1.080 -2.000 RESID 19 (T): -1.378 -0.486 -0.191 -1.892 0.270 -0.840 RESID 20 (V): -2.999 -1.068 -0.849 0.588 1.423 -0.752 RESID 21 (E): ----- -0.424 1.277 1.942 -3.010 ----- RESID 22 (K): 0.204 -1.086 -0.050 -0.622 -1.275 -0.060 RESID 23 (G): 5.544 ----- 0.080 0.404 ----- 0.277 RESID 24 (G): -1.908 ----- -2.030 -0.761 ----- -0.002 RESID 25 (K): -5.159 -0.443 2.660 0.930 -1.177 0.129 RESID 26 (H): 5.953 -1.067 0.540 1.107 -0.715 0.457 RESID 27 (K): 2.772 -0.533 -1.622 0.093 -3.407 -0.681 RESID 28 (T): ----- -0.016 -0.511 1.224 0.889 ----- RESID 29 (G): -1.611 ----- -2.130 -1.758 ----- -0.118 RESID 30 (P): ----- 0.164 ----- -1.264 -1.792 ----- RESID 31 (N): ----- -0.465 -0.362 0.217 1.465 1.642 RESID 32 (L): 5.960 -0.033 -0.426 -2.718 1.411 -0.040 RESID 33 (H): 2.901 -0.570 0.954 3.653 -1.402 -0.302 RESID 34 (G): 1.757 ----- -0.279 0.295 ----- -0.096 RESID 35 (L): -3.756 -0.466 -0.515 -0.165 1.635 -0.472 RESID 36 (F): -2.611 -0.822 0.244 0.848 -0.921 0.331 RESID 37 (G): 3.367 ----- 0.029 -0.327 ----- 0.340 RESID 38 (R): 2.787 -0.199 -1.534 0.804 0.989 0.307 RESID 39 (K): 0.368 0.727 -4.415 -1.155 0.914 -0.472 RESID 40 (T): -4.533 0.156 0.599 -1.959 -0.899 -0.724 RESID 41 (G): -2.295 ----- 0.975 1.092 ----- 0.421 RESID 42 (Q): -3.126 -0.324 -0.014 -0.483 -0.412 0.208 RESID 43 (A): -1.747 -0.373 0.798 0.100 -2.058 -0.151 RESID 44 (P): ----- 0.037 0.841 -0.748 -0.086 ----- RESID 45 (G): 1.133 ----- -0.804 -0.086 ----- 0.034 RESID 46 (Y): 3.448 -0.433 -0.789 -0.295 -0.473 -0.415 RESID 50 (A): -0.514 -0.168 0.085 -0.146 -0.983 0.005 RESID 51 (A): ----- 0.108 -0.958 -1.022 0.095 ----- RESID 52 (N): 1.034 -0.059 -1.255 -1.162 1.170 -0.322 RESID 53 (K): 1.136 -0.294 -0.548 -0.635 0.051 0.045 RESID 54 (N): 0.458 -0.332 -0.812 -1.999 -1.937 0.751 RESID 55 (K): 3.076 -0.626 2.241 1.439 -1.804 -0.728 RESID 56 (G): ----- ----- ----- 2.075 ----- ----- RESID 57 (I): ----- -0.195 -0.094 -0.314 -1.662 ----- RESID 58 (I): -3.822 0.266 1.751 -1.532 -0.352 -0.141 RESID 59 (W): 1.563 0.202 -0.187 0.951 -0.099 0.369 RESID 60 (G): 0.731 ----- -1.790 -1.334 ----- -0.823 RESID 61 (E): 1.830 -0.205 -1.045 2.182 -0.513 0.749 RESID 62 (D): -0.195 -0.440 1.622 1.187 -1.170 -0.045 RESID 63 (T): -1.775 -0.115 1.384 -1.455 -0.044 0.733 RESID 64 (L): -1.023 -0.005 -0.302 0.526 0.736 0.397 RESID 65 (M): -0.668 -0.291 0.582 -0.745 -1.444 -0.102 RESID 66 (E): -1.905 -0.143 -0.323 -0.585 0.327 -1.060 RESID 67 (Y): -1.522 -0.891 -1.271 -1.595 0.765 0.166 RESID 68 (L): -10.079 -0.917 -2.302 -2.076 -0.399 -0.130 RESID 69 (E): -0.825 -0.462 0.175 -0.524 -1.008 -1.475 RESID 70 (N): -6.583 -1.002 -0.953 0.122 -1.815 -1.665 RESID 71 (P): ----- -0.365 -1.110 0.872 -1.782 ----- RESID 72 (K): -3.625 -0.566 -0.513 -0.277 0.744 -0.730 RESID 73 (K): -0.333 -0.362 -0.491 -0.984 0.158 -0.835 RESID 74 (Y): 2.723 -0.432 0.203 1.897 -2.522 -0.428 RESID 75 (I): -5.361 -0.665 5.629 -0.454 -0.939 0.009 RESID 76 (P): ----- 0.086 1.024 -0.328 -0.726 ----- RESID 77 (G): 1.991 ----- 0.259 -0.138 ----- 0.194 RESID 78 (T): 0.110 -0.389 -1.925 -0.529 -2.154 0.371 RESID 79 (K): ----- 0.034 -0.550 -0.754 -0.347 ----- RESID 80 (M): 1.779 -1.436 -3.570 -0.289 -5.431 -0.285 RESID 81 (I): 1.070 -0.860 -2.019 -1.136 -1.007 -0.834 RESID 82 (F): -4.911 -0.413 -0.635 -0.771 -1.357 -1.512 RESID 83 (V): 1.186 -0.639 -1.555 0.918 -0.394 -0.247 RESID 84 (G): ----- ----- -1.090 -1.403 ----- ----- RESID 85 (I): -0.052 -0.130 -2.033 -1.878 0.303 -0.296 RESID 86 (K): 2.238 -0.332 2.491 1.645 -0.122 -0.197 RESID 87 (K): 1.502 -0.370 1.506 1.966 -0.483 0.427 RESID 88 (K): 3.685 -0.324 -1.159 0.373 -0.323 0.118 RESID 89 (E): 0.136 -0.171 -0.920 0.728 -0.046 0.581 RESID 90 (E): -3.284 0.004 0.408 -0.119 0.451 -1.426 RESID 91 (R): -0.416 -0.317 -0.455 3.126 1.595 -0.504 RESID 92 (A): -0.786 -0.236 1.921 0.596 -0.921 1.036 RESID 93 (D): 2.626 -0.437 -0.543 1.064 -1.769 0.506 RESID 94 (L): -1.878 0.111 -0.495 0.110 -0.533 0.372 RESID 95 (I): 2.487 -0.075 -1.073 0.804 0.138 0.304 RESID 96 (A): 0.741 0.086 1.361 0.142 -1.231 0.276 RESID 97 (Y): -1.858 0.077 -0.979 1.903 -1.346 -0.038 RESID 98 (L): 0.145 -0.040 0.056 -0.043 0.422 0.540 RESID 99 (K): 5.239 -1.205 -1.147 0.909 0.025 0.727 RESID 100 (K): -1.635 -0.191 0.749 0.026 0.173 -0.757 RESID 101 (A): -1.191 -0.765 0.546 -0.017 -1.208 0.485 RESID 102 (T): -8.855 0.671 -2.329 -1.794 1.125 -0.256 RESID 103 (N): -0.258 0.019 -1.534 -1.217 2.923 -1.216 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 87 Average Difference: 0.268 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.659 ppm Count: 111 Average Difference: 0.324 +/- 0.576 ppm DATA CS_STAT_INFO C RMS: 1.469 ppm Count: 96 Average Difference: 0.258 +/- 1.454 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 99 Average Difference: 0.130 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 1.804 ppm Count: 87 Average Difference: 0.204 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 88 Average Difference: 0.088 +/- 0.663 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 122.876 1.815 RESID 2 (D): HA 4.775 4.775 4.922 -0.147 RESID 2 (D): C 175.662 175.662 175.746 -0.084 RESID 2 (D): CA 52.772 52.772 52.188 0.584 RESID 2 (D): CB 42.313 42.313 43.343 -1.030 RESID 2 (D): H 9.541 9.541 8.700 0.841 RESID 3 (V): N 123.739 123.739 118.733 5.006 RESID 3 (V): HA 3.550 3.550 3.879 -0.329 RESID 3 (V): C 177.302 177.302 177.315 -0.013 RESID 3 (V): CA 65.946 65.946 65.428 0.518 RESID 3 (V): CB 31.965 31.965 31.881 0.084 RESID 3 (V): H 8.569 8.569 8.387 0.182 RESID 4 (E): N 120.310 120.310 119.229 1.081 RESID 4 (E): HA 4.008 4.008 4.104 -0.096 RESID 4 (E): C 180.515 180.515 179.103 1.412 RESID 4 (E): CA 58.963 58.963 58.948 0.015 RESID 4 (E): CB 28.479 28.479 29.532 -1.053 RESID 4 (E): H 8.083 8.083 8.356 -0.273 RESID 5 (K): N 121.058 121.058 118.770 2.288 RESID 5 (K): HA 3.899 3.899 4.089 -0.190 RESID 5 (K): C 180.515 180.515 178.811 1.704 RESID 5 (K): CA 59.459 59.459 58.142 1.317 RESID 5 (K): CB 32.454 32.454 32.004 0.450 RESID 5 (K): H 8.096 8.096 7.844 0.252 RESID 6 (G): N 107.193 107.193 106.870 0.323 RESID 6 (G): C 174.012 174.012 175.717 -1.705 RESID 6 (G): CA 46.479 46.479 46.269 0.210 RESID 6 (G): H 8.709 8.709 7.941 0.768 RESID 7 (K): N 124.124 124.124 121.551 2.573 RESID 7 (K): HA 2.160 2.160 3.010 -0.850 RESID 7 (K): C 177.457 177.457 178.551 -1.094 RESID 7 (K): CA 59.052 59.052 59.693 -0.641 RESID 7 (K): CB 32.105 32.105 31.884 0.221 RESID 7 (K): H 8.039 8.039 8.133 -0.095 RESID 8 (K): N 116.732 116.732 117.759 -1.027 RESID 8 (K): HA 3.815 3.815 4.074 -0.259 RESID 8 (K): C 179.228 179.228 179.153 0.075 RESID 8 (K): CA 59.322 59.322 58.645 0.677 RESID 8 (K): CB 31.815 31.815 31.996 -0.181 RESID 8 (K): H 6.958 6.958 7.736 -0.778 RESID 9 (I): N 119.269 119.269 119.953 -0.684 RESID 9 (I): HA 3.719 3.719 3.951 -0.232 RESID 9 (I): C 177.006 177.006 177.961 -0.955 RESID 9 (I): CA 65.105 65.105 62.287 2.818 RESID 9 (I): CB 37.562 37.562 37.074 0.488 RESID 9 (I): H 7.681 7.681 7.522 0.159 RESID 10 (F): N 120.908 120.908 121.489 -0.581 RESID 10 (F): HA 3.973 3.973 4.308 -0.335 RESID 10 (F): C 178.820 178.820 178.057 0.763 RESID 10 (F): CA 62.164 62.164 61.951 0.213 RESID 10 (F): CB 39.377 39.377 39.418 -0.041 RESID 10 (F): H 8.635 8.635 7.640 0.995 RESID 11 (I): N 121.053 121.053 118.711 2.342 RESID 11 (I): HA 3.316 3.316 3.752 -0.436 RESID 11 (I): C 178.867 178.867 177.598 1.269 RESID 11 (I): CA 65.622 65.622 65.161 0.461 RESID 11 (I): CB 37.617 37.617 37.965 -0.348 RESID 11 (I): H 8.834 8.834 8.358 0.476 RESID 12 (M): N 117.328 117.328 117.625 -0.297 RESID 12 (M): HA 4.219 4.219 4.218 0.001 RESID 12 (M): C 177.972 177.972 177.391 0.581 RESID 12 (M): CA 58.560 58.560 58.089 0.471 RESID 12 (M): CB 33.675 33.675 33.268 0.407 RESID 12 (M): H 8.047 8.047 7.601 0.446 RESID 13 (K): N 113.452 113.452 114.686 -1.234 RESID 13 (K): HA 4.935 4.935 4.394 0.541 RESID 13 (K): C 177.353 177.353 177.133 0.220 RESID 13 (K): CA 57.260 57.260 57.679 -0.419 RESID 13 (K): CB 35.199 35.199 34.940 0.259 RESID 13 (K): H 9.016 9.016 7.817 1.199 RESID 14 (C): N 115.390 115.390 117.700 -2.310 RESID 14 (C): HA 5.296 5.296 4.443 0.853 RESID 14 (C): C 177.723 177.723 175.608 2.115 RESID 14 (C): CA 54.119 54.119 59.789 -5.670 RESID 14 (C): CB 36.784 36.784 28.824 7.960 RESID 14 (C): H 8.130 8.130 8.379 -0.249 RESID 15 (S): N 114.347 114.347 117.443 -3.096 RESID 15 (S): HA 3.768 3.768 4.304 -0.536 RESID 15 (S): C 174.272 174.272 175.597 -1.325 RESID 15 (S): CA 60.587 60.587 61.223 -0.636 RESID 15 (S): CB 62.483 62.483 63.370 -0.887 RESID 15 (S): H 7.297 7.297 8.144 -0.847 RESID 16 (Q): N 120.608 120.608 116.734 3.874 RESID 16 (Q): HA 3.909 3.909 4.133 -0.224 RESID 16 (Q): C 176.559 176.559 176.146 0.413 RESID 16 (Q): CA 57.938 57.938 57.689 0.249 RESID 16 (Q): CB 27.900 27.900 28.306 -0.406 RESID 16 (Q): H 8.879 8.879 8.485 0.394 RESID 17 (C): N 112.857 112.857 115.068 -2.211 RESID 17 (C): HA 4.084 4.084 4.751 -0.667 RESID 17 (C): C 171.419 171.419 175.207 -3.788 RESID 17 (C): CA 53.967 53.967 59.883 -5.916 RESID 17 (C): CB 38.172 38.172 30.350 7.822 RESID 17 (C): H 6.805 6.805 7.894 -1.089 RESID 18 (H): N 113.603 113.603 119.959 -6.356 RESID 18 (H): HA 3.622 3.622 5.059 -1.437 RESID 18 (H): CA 53.514 53.514 57.057 -3.543 RESID 18 (H): CB 31.916 31.916 31.249 0.667 RESID 18 (H): H 6.223 6.223 8.358 -2.135 RESID 19 (T): N 109.280 109.280 109.717 -0.437 RESID 19 (T): HA 4.413 4.413 4.965 -0.552 RESID 19 (T): C 174.026 174.026 173.437 0.589 RESID 19 (T): CA 58.557 58.557 60.150 -1.593 RESID 19 (T): CB 71.176 71.176 70.990 0.186 RESID 19 (T): H 7.636 7.636 8.155 -0.519 RESID 20 (V): N 110.620 110.620 115.182 -4.562 RESID 20 (V): HA 3.765 3.765 5.048 -1.283 RESID 20 (V): C 173.470 173.470 174.310 -0.840 RESID 20 (V): CA 60.794 60.794 60.423 0.371 RESID 20 (V): CB 33.427 33.427 31.951 1.476 RESID 20 (V): H 7.675 7.675 8.483 -0.808 RESID 21 (E): HA 4.134 4.134 4.695 -0.561 RESID 21 (E): C 177.538 177.538 175.685 1.853 RESID 21 (E): CA 56.452 56.452 53.735 2.717 RESID 21 (E): CB 29.646 29.646 33.363 -3.717 RESID 22 (K): N 126.123 126.123 126.868 -0.745 RESID 22 (K): HA 3.052 3.052 3.889 -0.837 RESID 22 (K): C 177.538 177.538 177.294 0.244 RESID 22 (K): CA 57.749 57.749 58.122 -0.373 RESID 22 (K): CB 30.941 30.941 32.282 -1.341 RESID 22 (K): H 8.717 8.717 8.874 -0.157 RESID 23 (G): N 117.177 117.177 110.252 6.925 RESID 23 (G): C 174.531 174.531 174.463 0.068 RESID 23 (G): CA 44.906 44.906 44.488 0.418 RESID 23 (G): H 9.078 9.078 8.563 0.515 RESID 24 (G): N 107.042 107.042 109.578 -2.536 RESID 24 (G): C 172.234 172.234 173.488 -1.254 RESID 24 (G): CA 44.146 44.146 44.748 -0.602 RESID 24 (G): H 7.730 7.730 7.724 0.006 RESID 25 (K): N 118.452 118.452 121.740 -3.288 RESID 25 (K): HA 3.833 3.833 4.604 -0.771 RESID 25 (K): C 178.209 178.209 174.981 3.228 RESID 25 (K): CA 55.712 55.712 55.257 0.455 RESID 25 (K): CB 32.861 32.861 36.064 -3.203 RESID 25 (K): H 8.222 8.222 8.213 0.009 RESID 26 (H): N 122.465 122.465 119.680 2.785 RESID 26 (H): HA 4.192 4.192 5.181 -0.989 RESID 26 (H): C 175.081 175.081 174.051 1.030 RESID 26 (H): CA 55.813 55.813 55.235 0.578 RESID 26 (H): CB 30.173 30.173 30.908 -0.735 RESID 26 (H): H 8.545 8.545 8.551 -0.006 RESID 27 (K): N 126.571 126.571 124.791 1.780 RESID 27 (K): HA 4.370 4.370 4.793 -0.423 RESID 27 (K): C 175.781 175.781 177.615 -1.834 RESID 27 (K): CA 55.066 55.066 54.927 0.139 RESID 27 (K): CB 30.731 30.731 35.292 -4.561 RESID 27 (K): H 7.439 7.439 8.261 -0.822 RESID 28 (T): HA 4.017 4.017 4.124 -0.107 RESID 28 (T): C 174.931 174.931 175.385 -0.454 RESID 28 (T): CA 67.083 67.083 64.739 2.344 RESID 28 (T): CB 69.766 69.766 69.013 0.753 RESID 29 (G): N 106.150 106.150 109.876 -3.726 RESID 29 (G): C 169.328 169.328 172.047 -2.719 RESID 29 (G): CA 40.882 40.882 42.395 -1.513 RESID 29 (G): H 7.548 7.548 7.594 -0.046 RESID 30 (P): HA 3.590 3.590 4.004 -0.414 RESID 30 (P): CA 60.269 60.269 61.849 -1.580 RESID 30 (P): CB 31.020 31.020 33.510 -2.490 RESID 31 (N): HA 4.023 4.023 4.739 -0.716 RESID 31 (N): C 176.303 176.303 176.427 -0.124 RESID 31 (N): CA 54.344 54.344 53.825 0.519 RESID 31 (N): CB 39.785 39.785 38.409 1.376 RESID 31 (N): H 10.198 10.198 8.482 1.716 RESID 32 (L): N 121.653 121.653 114.635 7.018 RESID 32 (L): HA 3.867 3.867 3.881 -0.014 RESID 32 (L): C 174.533 174.533 175.286 -0.753 RESID 32 (L): CA 53.287 53.287 56.043 -2.756 RESID 32 (L): CB 42.520 42.520 41.222 1.298 RESID 32 (L): H 7.889 7.889 8.008 -0.119 RESID 33 (H): N 119.860 119.860 117.188 2.672 RESID 33 (H): HA 3.707 3.707 4.394 -0.687 RESID 33 (H): C 176.992 176.992 176.570 0.422 RESID 33 (H): CA 60.491 60.491 57.887 2.604 RESID 33 (H): CB 28.223 28.223 29.934 -1.711 RESID 33 (H): H 7.445 7.445 7.797 -0.352 RESID 34 (G): N 114.645 114.645 113.109 1.536 RESID 34 (G): C 174.473 174.473 174.272 0.201 RESID 34 (G): CA 45.713 45.713 45.809 -0.096 RESID 34 (G): H 8.763 8.763 8.997 -0.234 RESID 35 (L): N 117.774 117.774 119.509 -1.735 RESID 35 (L): HA 3.527 3.527 4.081 -0.554 RESID 35 (L): C 176.507 176.507 177.038 -0.531 RESID 35 (L): CA 57.459 57.459 57.228 0.230 RESID 35 (L): CB 43.808 43.808 42.256 1.552 RESID 35 (L): H 7.010 7.010 7.501 -0.491 RESID 36 (F): N 113.600 113.600 117.347 -3.747 RESID 36 (F): HA 3.848 3.848 4.751 -0.903 RESID 36 (F): C 176.553 176.553 176.515 0.038 RESID 36 (F): CA 59.702 59.702 58.786 0.916 RESID 36 (F): CB 36.223 36.223 37.097 -0.874 RESID 36 (F): H 8.694 8.694 8.340 0.354 RESID 37 (G): N 112.857 112.857 110.290 2.567 RESID 37 (G): C 173.382 173.382 173.468 -0.086 RESID 37 (G): CA 44.455 44.455 44.571 -0.116 RESID 37 (G): H 8.839 8.839 8.546 0.293 RESID 38 (R): N 124.035 124.035 120.629 3.406 RESID 38 (R): HA 4.449 4.449 4.599 -0.150 RESID 38 (R): C 174.415 174.415 175.201 -0.786 RESID 38 (R): CA 55.764 55.764 55.467 0.297 RESID 38 (R): CB 32.411 32.411 31.647 0.764 RESID 38 (R): H 8.215 8.215 7.974 0.241 RESID 39 (K): N 123.290 123.290 121.222 2.068 RESID 39 (K): HA 4.847 4.847 4.485 0.362 RESID 39 (K): C 172.219 172.219 177.075 -4.856 RESID 39 (K): CA 55.199 55.199 55.903 -0.704 RESID 39 (K): CB 33.682 33.682 32.751 0.931 RESID 39 (K): H 8.147 8.147 8.433 -0.286 RESID 40 (T): N 113.158 113.158 113.722 -0.564 RESID 40 (T): HA 4.463 4.463 4.606 -0.143 RESID 40 (T): C 175.638 175.638 175.244 0.394 RESID 40 (T): CA 61.920 61.920 60.735 1.185 RESID 40 (T): CB 68.539 68.539 71.146 -2.607 RESID 40 (T): H 7.804 7.804 8.485 -0.681 RESID 41 (G): N 111.811 111.811 105.894 5.917 RESID 41 (G): C 174.720 174.720 173.807 0.913 RESID 41 (G): CA 46.409 46.409 46.147 0.262 RESID 41 (G): H 9.040 9.040 8.575 0.465 RESID 42 (Q): N 117.180 117.180 117.892 -0.712 RESID 42 (Q): HA 4.354 4.354 4.826 -0.472 RESID 42 (Q): C 175.152 175.152 174.235 0.917 RESID 42 (Q): CA 54.615 54.615 55.178 -0.563 RESID 42 (Q): CB 28.977 28.977 31.891 -2.914 RESID 42 (Q): H 8.084 8.084 7.755 0.329 RESID 43 (A): N 125.825 125.825 124.605 1.220 RESID 43 (A): HA 4.536 4.536 4.898 -0.362 RESID 43 (A): C 175.308 175.308 174.621 0.687 RESID 43 (A): CA 49.991 49.991 49.878 0.113 RESID 43 (A): CB 18.488 18.488 20.422 -1.934 RESID 43 (A): H 8.063 8.063 8.280 -0.217 RESID 44 (P): HA 4.356 4.356 4.413 -0.057 RESID 44 (P): C 178.294 178.294 177.788 0.506 RESID 44 (P): CA 63.456 63.456 64.222 -0.766 RESID 44 (P): CB 31.514 31.514 31.692 -0.178 RESID 45 (G): N 112.024 112.024 111.567 0.457 RESID 45 (G): C 173.301 173.301 174.592 -1.291 RESID 45 (G): CA 45.350 45.350 45.300 0.049 RESID 45 (G): H 8.831 8.831 8.764 0.067 RESID 46 (Y): N 120.307 120.307 121.535 -1.228 RESID 46 (Y): HA 4.192 4.192 4.688 -0.496 RESID 46 (Y): C 174.910 174.910 175.011 -0.101 RESID 46 (Y): CA 57.515 57.515 57.910 -0.395 RESID 46 (Y): CB 39.539 39.539 39.263 0.277 RESID 46 (Y): H 7.661 7.661 8.041 -0.380 RESID 50 (A): N 125.381 125.381 128.001 -2.620 RESID 50 (A): HA 4.166 4.166 4.516 -0.350 RESID 50 (A): C 178.430 178.430 179.002 -0.572 RESID 50 (A): CA 53.813 53.813 53.333 0.480 RESID 50 (A): CB 17.942 17.942 19.139 -1.197 RESID 50 (A): H 8.507 8.507 8.568 -0.061 RESID 51 (A): HA 3.993 3.993 4.015 -0.022 RESID 51 (A): C 178.634 178.634 179.876 -1.242 RESID 51 (A): CA 53.932 53.932 54.941 -1.009 RESID 51 (A): CB 18.249 18.249 18.326 -0.077 RESID 52 (N): N 117.178 117.178 115.722 1.456 RESID 52 (N): HA 4.329 4.329 4.530 -0.201 RESID 52 (N): C 176.255 176.255 177.289 -1.034 RESID 52 (N): CA 55.769 55.769 56.063 -0.294 RESID 52 (N): CB 39.253 39.253 38.279 0.974 RESID 52 (N): H 8.286 8.286 8.069 0.217 RESID 53 (K): N 120.164 120.164 119.618 0.546 RESID 53 (K): HA 3.728 3.728 4.121 -0.393 RESID 53 (K): C 177.676 177.676 178.089 -0.413 RESID 53 (K): CA 58.402 58.402 58.660 -0.258 RESID 53 (K): CB 32.296 32.296 32.493 -0.197 RESID 53 (K): H 8.152 8.152 7.955 0.197 RESID 54 (N): N 116.286 116.286 117.418 -1.132 RESID 54 (N): HA 4.389 4.389 4.738 -0.349 RESID 54 (N): C 175.501 175.501 174.447 1.054 RESID 54 (N): CA 53.488 53.488 53.196 0.292 RESID 54 (N): CB 38.101 38.101 38.242 -0.141 RESID 54 (N): H 8.553 8.553 7.998 0.555 RESID 55 (K): N 121.354 121.354 120.793 0.561 RESID 55 (K): HA 4.032 4.032 4.431 -0.399 RESID 55 (K): C 177.422 177.422 176.760 0.662 RESID 55 (K): CA 56.818 56.818 54.608 2.210 RESID 55 (K): CB 31.536 31.536 33.151 -1.615 RESID 55 (K): H 7.634 7.634 7.330 0.304 RESID 56 (G): CA 46.052 46.052 44.852 1.200 RESID 57 (I): HA 4.042 4.042 4.216 -0.174 RESID 57 (I): C 173.923 173.923 175.351 -1.428 RESID 57 (I): CA 58.621 58.621 59.281 -0.660 RESID 57 (I): CB 38.366 38.366 39.697 -1.331 RESID 58 (I): N 121.053 121.053 123.927 -2.874 RESID 58 (I): HA 4.082 4.082 3.850 0.232 RESID 58 (I): C 177.495 177.495 176.209 1.286 RESID 58 (I): CA 58.867 58.867 60.154 -1.287 RESID 58 (I): CB 38.504 38.504 38.873 -0.369 RESID 58 (I): H 7.988 7.988 8.258 -0.270 RESID 59 (W): N 130.896 130.896 125.464 5.432 RESID 59 (W): HA 4.829 4.829 4.226 0.603 RESID 59 (W): C 175.793 175.793 174.948 0.845 RESID 59 (W): CA 57.229 57.229 57.399 -0.170 RESID 59 (W): CB 29.908 29.908 27.863 2.045 RESID 59 (W): H 8.931 8.931 8.526 0.405 RESID 60 (G): N 111.218 111.218 110.287 0.931 RESID 60 (G): C 171.636 171.636 173.301 -1.665 RESID 60 (G): CA 44.214 44.214 44.785 -0.571 RESID 60 (G): H 7.839 7.839 7.768 0.071 RESID 61 (E): N 120.606 120.606 119.619 0.987 RESID 61 (E): HA 3.858 3.858 4.110 -0.252 RESID 61 (E): C 177.011 177.011 177.753 -0.742 RESID 61 (E): CA 62.088 62.088 60.129 1.959 RESID 61 (E): CB 29.364 29.364 29.823 -0.459 RESID 61 (E): H 9.619 9.619 8.879 0.740 RESID 62 (D): N 114.943 114.943 114.461 0.482 RESID 62 (D): HA 4.334 4.334 4.641 -0.307 RESID 62 (D): C 179.228 179.228 177.724 1.504 RESID 62 (D): CA 57.208 57.208 55.821 1.387 RESID 62 (D): CB 39.477 39.477 40.800 -1.323 RESID 62 (D): H 8.396 8.396 8.461 -0.065 RESID 63 (T): N 112.857 112.857 116.971 -4.114 RESID 63 (T): HA 4.116 4.116 4.252 -0.136 RESID 63 (T): C 177.971 177.971 176.153 1.818 RESID 63 (T): CA 63.601 63.601 65.718 -2.117 RESID 63 (T): CB 68.918 68.918 69.483 -0.565 RESID 63 (T): H 8.246 8.246 7.558 0.688 RESID 64 (L): N 121.355 121.355 122.366 -1.011 RESID 64 (L): HA 4.233 4.233 4.116 0.117 RESID 64 (L): C 178.628 178.628 178.778 -0.150 RESID 64 (L): CA 58.314 58.314 57.764 0.550 RESID 64 (L): CB 42.355 42.355 41.528 0.827 RESID 64 (L): H 8.809 8.809 8.698 0.111 RESID 65 (M): N 118.519 118.519 119.308 -0.789 RESID 65 (M): HA 3.896 3.896 4.193 -0.297 RESID 65 (M): C 177.782 177.782 177.215 0.567 RESID 65 (M): CA 57.910 57.910 58.212 -0.302 RESID 65 (M): CB 31.019 31.019 32.138 -1.119 RESID 65 (M): H 7.934 7.934 7.965 -0.031 RESID 66 (E): N 117.027 117.027 119.311 -2.284 RESID 66 (E): HA 3.958 3.958 4.054 -0.096 RESID 66 (E): C 178.928 178.928 178.781 0.147 RESID 66 (E): CA 58.103 58.103 58.501 -0.398 RESID 66 (E): CB 29.676 29.676 29.100 0.576 RESID 66 (E): H 6.795 6.795 7.712 -0.917 RESID 67 (Y): N 120.608 120.608 122.311 -1.703 RESID 67 (Y): HA 3.501 3.501 4.211 -0.710 RESID 67 (Y): C 176.312 176.312 176.998 -0.686 RESID 67 (Y): CA 59.911 59.911 61.668 -1.757 RESID 67 (Y): CB 40.118 40.118 38.690 1.428 RESID 67 (Y): H 8.170 8.170 7.954 0.216 RESID 68 (L): N 109.278 109.278 116.829 -7.551 RESID 68 (L): HA 2.986 2.986 4.105 -1.119 RESID 68 (L): C 176.652 176.652 178.799 -2.147 RESID 68 (L): CA 55.211 55.211 56.721 -1.510 RESID 68 (L): CB 41.188 41.188 42.043 -0.855 RESID 68 (L): H 8.108 8.108 8.255 -0.147 RESID 69 (E): N 119.118 119.118 120.302 -1.184 RESID 69 (E): HA 3.860 3.860 4.293 -0.433 RESID 69 (E): C 176.033 176.033 176.121 -0.088 RESID 69 (E): CA 58.526 58.526 58.992 -0.466 RESID 69 (E): CB 29.549 29.549 30.604 -1.055 RESID 69 (E): H 6.783 6.783 8.114 -1.331 RESID 70 (N): N 105.553 105.553 111.429 -5.876 RESID 70 (N): HA 4.131 4.131 5.363 -1.232 RESID 70 (N): C 172.247 172.247 172.899 -0.652 RESID 70 (N): CA 51.365 51.365 51.420 -0.055 RESID 70 (N): CB 36.797 36.797 38.924 -2.127 RESID 70 (N): H 6.092 6.092 7.733 -1.641 RESID 71 (P): HA 3.517 3.517 4.196 -0.679 RESID 71 (P): C 176.414 176.414 178.167 -1.753 RESID 71 (P): CA 65.672 65.672 65.341 0.331 RESID 71 (P): CB 29.935 29.935 31.724 -1.789 RESID 72 (K): N 113.454 113.454 116.621 -3.167 RESID 72 (K): HA 3.715 3.715 4.253 -0.538 RESID 72 (K): C 177.234 177.234 178.353 -1.119 RESID 72 (K): CA 57.046 57.046 58.446 -1.400 RESID 72 (K): CB 31.565 31.565 30.718 0.847 RESID 72 (K): H 7.457 7.457 8.216 -0.759 RESID 73 (K): N 118.522 118.522 120.174 -1.652 RESID 73 (K): HA 3.790 3.790 4.171 -0.381 RESID 73 (K): C 176.890 176.890 178.295 -1.405 RESID 73 (K): CA 57.407 57.407 58.387 -0.980 RESID 73 (K): CB 32.899 32.899 32.602 0.297 RESID 73 (K): H 6.855 6.855 7.508 -0.653 RESID 74 (Y): N 118.674 118.674 119.638 -0.964 RESID 74 (Y): HA 4.231 4.231 4.373 -0.142 RESID 74 (Y): C 175.794 175.794 175.817 -0.023 RESID 74 (Y): CA 60.721 60.721 61.057 -0.336 RESID 74 (Y): CB 39.536 39.536 40.256 -0.720 RESID 74 (Y): H 7.219 7.219 7.693 -0.474 RESID 75 (I): N 114.346 114.346 117.475 -3.129 RESID 75 (I): HA 4.067 4.067 4.554 -0.487 RESID 75 (I): C 179.773 179.773 173.917 5.856 RESID 75 (I): CA 58.474 58.474 58.711 -0.237 RESID 75 (I): CB 37.615 37.615 38.845 -1.230 RESID 75 (I): H 8.189 8.189 8.577 -0.388 RESID 76 (P): HA 4.477 4.477 4.849 -0.372 RESID 76 (P): C 178.583 178.583 176.766 1.817 RESID 76 (P): CA 64.021 64.021 62.122 1.899 RESID 76 (P): CB 31.137 31.137 29.939 1.198 RESID 77 (G): N 108.831 108.831 109.929 -1.098 RESID 77 (G): C 174.866 174.866 172.807 2.059 RESID 77 (G): CA 44.314 44.314 45.714 -1.400 RESID 77 (G): H 8.563 8.563 8.041 0.522 RESID 78 (T): N 115.541 115.541 115.957 -0.416 RESID 78 (T): HA 4.226 4.226 4.499 -0.273 RESID 78 (T): C 173.114 173.114 173.826 -0.712 RESID 78 (T): CA 61.759 61.759 60.557 1.202 RESID 78 (T): CB 67.910 67.910 70.676 -2.766 RESID 78 (T): H 7.922 7.922 7.770 0.152 RESID 79 (K): HA 4.381 4.381 4.486 -0.105 RESID 79 (K): C 175.845 175.845 176.706 -0.861 RESID 79 (K): CA 55.526 55.526 55.987 -0.461 RESID 79 (K): CB 32.303 32.303 32.714 -0.411 RESID 80 (M): N 123.515 123.515 121.669 1.846 RESID 80 (M): HA 2.934 2.934 4.441 -1.507 RESID 80 (M): C 171.833 171.833 175.098 -3.265 RESID 80 (M): CA 55.863 55.863 54.775 1.088 RESID 80 (M): CB 27.552 27.552 31.943 -4.391 RESID 80 (M): H 7.384 7.384 7.673 -0.289 RESID 81 (I): N 130.146 130.146 129.777 0.369 RESID 81 (I): HA 3.485 3.485 4.226 -0.741 RESID 81 (I): C 173.220 173.220 175.035 -1.815 RESID 81 (I): CA 59.285 59.285 59.972 -0.687 RESID 81 (I): CB 34.612 34.612 35.370 -0.758 RESID 81 (I): H 7.856 7.856 8.165 -0.309 RESID 82 (F): N 123.143 123.143 126.812 -3.669 RESID 82 (F): HA 4.327 4.327 4.811 -0.484 RESID 82 (F): C 174.333 174.333 174.187 0.146 RESID 82 (F): CA 56.578 56.578 57.083 -0.505 RESID 82 (F): CB 40.644 40.644 43.076 -2.432 RESID 82 (F): H 6.529 6.529 7.827 -1.298 RESID 83 (V): N 125.079 125.079 118.770 6.309 RESID 83 (V): HA 3.286 3.286 4.198 -0.912 RESID 83 (V): C 174.444 174.444 175.304 -0.860 RESID 83 (V): CA 64.273 64.273 62.236 2.037 RESID 83 (V): CB 31.352 31.352 32.674 -1.322 RESID 83 (V): H 7.739 7.739 7.574 0.165 RESID 84 (G): C 172.113 172.113 172.876 -0.763 RESID 84 (G): CA 42.836 42.836 44.701 -1.865 RESID 85 (I): N 120.758 120.758 121.617 -0.859 RESID 85 (I): HA 4.136 4.136 4.509 -0.373 RESID 85 (I): C 175.103 175.103 176.069 -0.966 RESID 85 (I): CA 59.390 59.390 60.342 -0.952 RESID 85 (I): CB 39.528 39.528 39.020 0.508 RESID 85 (I): H 8.327 8.327 8.736 -0.409 RESID 86 (K): N 127.466 127.466 127.327 0.139 RESID 86 (K): HA 3.972 3.972 4.121 -0.149 RESID 86 (K): C 178.442 178.442 177.390 1.052 RESID 86 (K): CA 58.619 58.619 58.872 -0.253 RESID 86 (K): CB 32.343 32.343 32.714 -0.371 RESID 86 (K): H 8.518 8.518 8.763 -0.245 RESID 87 (K): N 120.309 120.309 119.829 0.480 RESID 87 (K): HA 4.247 4.247 4.305 -0.058 RESID 87 (K): C 177.569 177.569 177.449 0.120 RESID 87 (K): CA 56.865 56.865 55.409 1.456 RESID 87 (K): CB 32.531 32.531 32.681 -0.150 RESID 87 (K): H 8.368 8.368 8.179 0.189 RESID 88 (K): N 129.999 129.999 124.824 5.175 RESID 88 (K): HA 3.562 3.562 3.987 -0.425 RESID 88 (K): C 177.664 177.664 178.242 -0.578 RESID 88 (K): CA 60.314 60.314 59.818 0.496 RESID 88 (K): CB 32.083 32.083 32.789 -0.706 RESID 88 (K): H 9.151 9.151 8.750 0.401 RESID 89 (E): N 117.925 117.925 118.677 -0.752 RESID 89 (E): HA 3.899 3.899 4.087 -0.188 RESID 89 (E): C 177.911 177.911 178.503 -0.592 RESID 89 (E): CA 59.760 59.760 59.569 0.191 RESID 89 (E): CB 28.814 28.814 28.715 0.099 RESID 89 (E): H 9.462 9.462 8.842 0.620 RESID 90 (E): N 116.437 116.437 119.651 -3.214 RESID 90 (E): HA 4.198 4.198 4.060 0.138 RESID 90 (E): C 178.730 178.730 179.076 -0.346 RESID 90 (E): CA 58.277 58.277 59.527 -1.250 RESID 90 (E): CB 29.990 29.990 29.427 0.563 RESID 90 (E): H 6.347 6.347 8.613 -2.266 RESID 91 (R): N 117.405 117.405 117.899 -0.494 RESID 91 (R): HA 3.740 3.740 4.077 -0.337 RESID 91 (R): C 177.430 177.430 178.383 -0.953 RESID 91 (R): CA 61.182 61.182 59.215 1.967 RESID 91 (R): CB 31.106 31.106 29.760 1.346 RESID 91 (R): H 7.423 7.423 7.555 -0.132 RESID 92 (A): N 120.161 120.161 123.001 -2.840 RESID 92 (A): HA 3.970 3.970 4.124 -0.154 RESID 92 (A): C 181.044 181.044 179.639 1.405 RESID 92 (A): CA 55.281 55.281 54.776 0.505 RESID 92 (A): CB 17.539 17.539 18.555 -1.016 RESID 92 (A): H 8.668 8.668 8.352 0.316 RESID 93 (D): N 122.101 122.101 120.168 1.933 RESID 93 (D): HA 4.208 4.208 4.544 -0.336 RESID 93 (D): C 177.634 177.634 178.380 -0.746 RESID 93 (D): CA 58.147 58.147 57.447 0.700 RESID 93 (D): CB 39.552 39.552 40.697 -1.145 RESID 93 (D): H 8.153 8.153 7.938 0.215 RESID 94 (L): N 121.208 121.208 122.400 -1.192 RESID 94 (L): HA 4.205 4.205 4.100 0.105 RESID 94 (L): C 178.395 178.395 178.854 -0.459 RESID 94 (L): CA 58.295 58.295 58.179 0.116 RESID 94 (L): CB 41.711 41.711 42.214 -0.503 RESID 94 (L): H 8.183 8.183 8.476 -0.293 RESID 95 (I): N 120.159 120.159 118.159 2.000 RESID 95 (I): HA 3.609 3.609 3.630 -0.021 RESID 95 (I): C 176.351 176.351 177.520 -1.169 RESID 95 (I): CA 66.222 66.222 65.488 0.734 RESID 95 (I): CB 37.668 37.668 37.605 0.062 RESID 95 (I): H 8.974 8.974 8.276 0.698 RESID 96 (A): N 123.001 123.001 122.858 0.143 RESID 96 (A): HA 4.026 4.026 3.951 0.075 RESID 96 (A): C 180.700 180.700 179.299 1.401 RESID 96 (A): CA 54.933 54.933 54.916 0.017 RESID 96 (A): CB 16.970 16.970 18.161 -1.191 RESID 96 (A): H 7.974 7.974 7.513 0.461 RESID 97 (Y): N 118.224 118.224 120.307 -2.083 RESID 97 (Y): HA 4.197 4.197 4.070 0.127 RESID 97 (Y): C 176.278 176.278 177.374 -1.096 RESID 97 (Y): CA 61.456 61.456 59.611 1.845 RESID 97 (Y): CB 36.943 36.943 38.152 -1.209 RESID 97 (Y): H 8.089 8.089 8.279 -0.190 RESID 98 (L): N 119.118 119.118 118.747 0.371 RESID 98 (L): HA 3.334 3.334 3.317 0.017 RESID 98 (L): C 179.188 179.188 179.026 0.162 RESID 98 (L): CA 57.650 57.650 57.929 -0.279 RESID 98 (L): CB 41.645 41.645 41.418 0.227 RESID 98 (L): H 8.982 8.982 8.561 0.421 RESID 99 (K): N 123.889 123.889 118.517 5.372 RESID 99 (K): HA 2.549 2.549 3.182 -0.632 RESID 99 (K): C 176.653 176.653 178.610 -1.957 RESID 99 (K): CA 59.190 59.190 58.997 0.193 RESID 99 (K): CB 31.869 31.869 31.820 0.049 RESID 99 (K): H 8.945 8.945 8.057 0.888 RESID 100 (K): N 116.726 116.726 117.987 -1.261 RESID 100 (K): HA 3.976 3.976 4.069 -0.093 RESID 100 (K): C 178.363 178.363 177.629 0.734 RESID 100 (K): CA 57.655 57.655 58.157 -0.502 RESID 100 (K): CB 33.175 33.175 32.720 0.455 RESID 100 (K): H 6.724 6.724 7.418 -0.694 RESID 101 (A): N 119.416 119.416 119.713 -0.297 RESID 101 (A): HA 3.795 3.795 4.634 -0.839 RESID 101 (A): C 179.576 179.576 178.643 0.933 RESID 101 (A): CA 54.401 54.401 53.873 0.528 RESID 101 (A): CB 18.353 18.353 19.584 -1.232 RESID 101 (A): H 8.539 8.539 8.060 0.479 RESID 102 (T): N 101.974 101.974 109.638 -7.664 RESID 102 (T): HA 4.157 4.157 2.981 1.176 RESID 102 (T): C 172.872 172.872 175.242 -2.370 RESID 102 (T): CA 61.954 61.954 63.850 -1.896 RESID 102 (T): CB 69.403 69.403 68.354 1.049 RESID 102 (T): H 7.810 7.810 8.096 -0.286 RESID 103 (N): N 118.372 118.372 117.586 0.786 RESID 103 (N): HA 4.767 4.767 4.710 0.057 RESID 103 (N): C 173.663 173.663 175.625 -1.962 RESID 103 (N): CA 52.469 52.469 53.426 -0.957 RESID 103 (N): CB 41.376 41.376 38.657 2.719 RESID 103 (N): H 6.968 6.968 8.052 -1.084 N HA C CA CB H RESID 3 (V): 5.006 -0.329 -0.013 0.518 0.084 0.182 RESID 4 (E): 1.081 -0.096 1.412 0.015 -1.053 -0.273 RESID 5 (K): 2.288 -0.190 1.704 1.317 0.450 0.252 RESID 6 (G): 0.323 ----- -1.705 0.210 ----- 0.768 RESID 7 (K): 2.573 -0.850 -1.094 -0.641 0.221 -0.095 RESID 8 (K): -1.027 -0.259 0.075 0.677 -0.181 -0.778 RESID 9 (I): -0.684 -0.232 -0.955 2.818 0.488 0.159 RESID 10 (F): -0.581 -0.335 0.763 0.213 -0.041 0.995 RESID 11 (I): 2.342 -0.436 1.269 0.461 -0.348 0.476 RESID 12 (M): -0.297 0.001 0.581 0.471 0.407 0.446 RESID 13 (K): -1.234 0.541 0.220 -0.419 0.259 1.199 RESID 14 (C): -2.310 0.853 2.115 -5.670 7.960 -0.249 RESID 15 (S): -3.096 -0.536 -1.325 -0.636 -0.887 -0.847 RESID 16 (Q): 3.874 -0.224 0.413 0.249 -0.406 0.394 RESID 17 (C): -2.211 -0.667 -3.788 -5.916 7.822 -1.089 RESID 18 (H): -6.356 -1.437 ----- -3.543 0.667 -2.135 RESID 19 (T): -0.437 -0.552 0.589 -1.593 0.186 -0.519 RESID 20 (V): -4.562 -1.283 -0.840 0.371 1.476 -0.808 RESID 21 (E): ----- -0.561 1.853 2.717 -3.717 ----- RESID 22 (K): -0.745 -0.837 0.244 -0.373 -1.341 -0.157 RESID 23 (G): 6.925 ----- 0.068 0.418 ----- 0.515 RESID 24 (G): -2.536 ----- -1.254 -0.602 ----- 0.006 RESID 25 (K): -3.288 -0.771 3.228 0.455 -3.203 0.009 RESID 26 (H): 2.785 -0.989 1.030 0.578 -0.735 -0.006 RESID 27 (K): 1.780 -0.423 -1.834 0.139 -4.561 -0.822 RESID 28 (T): ----- -0.107 -0.454 2.344 0.753 ----- RESID 29 (G): -3.726 ----- -2.719 -1.513 ----- -0.046 RESID 30 (P): ----- -0.414 ----- -1.580 -2.490 ----- RESID 31 (N): ----- -0.716 -0.124 0.519 1.376 1.716 RESID 32 (L): 7.018 -0.014 -0.753 -2.756 1.298 -0.119 RESID 33 (H): 2.672 -0.687 0.422 2.604 -1.711 -0.352 RESID 34 (G): 1.536 ----- 0.201 -0.096 ----- -0.234 RESID 35 (L): -1.735 -0.554 -0.531 0.230 1.552 -0.491 RESID 36 (F): -3.747 -0.903 0.038 0.916 -0.874 0.354 RESID 37 (G): 2.567 ----- -0.086 -0.116 ----- 0.293 RESID 38 (R): 3.406 -0.150 -0.786 0.297 0.764 0.241 RESID 39 (K): 2.068 0.362 -4.856 -0.704 0.931 -0.286 RESID 40 (T): -0.564 -0.143 0.394 1.185 -2.607 -0.681 RESID 41 (G): 5.917 ----- 0.913 0.262 ----- 0.465 RESID 42 (Q): -0.712 -0.472 0.917 -0.563 -2.914 0.329 RESID 43 (A): 1.220 -0.362 0.687 0.113 -1.934 -0.217 RESID 44 (P): ----- -0.057 0.506 -0.766 -0.178 ----- RESID 45 (G): 0.457 ----- -1.291 0.049 ----- 0.067 RESID 46 (Y): -1.228 -0.496 -0.101 -0.395 0.277 -0.380 RESID 50 (A): -2.620 -0.350 -0.572 0.480 -1.197 -0.061 RESID 51 (A): ----- -0.022 -1.242 -1.009 -0.077 ----- RESID 52 (N): 1.456 -0.201 -1.034 -0.294 0.974 0.217 RESID 53 (K): 0.546 -0.393 -0.413 -0.258 -0.197 0.197 RESID 54 (N): -1.132 -0.349 1.054 0.292 -0.141 0.555 RESID 55 (K): 0.561 -0.399 0.662 2.210 -1.615 0.304 RESID 56 (G): ----- ----- ----- 1.200 ----- ----- RESID 57 (I): ----- -0.174 -1.428 -0.660 -1.331 ----- RESID 58 (I): -2.874 0.232 1.286 -1.287 -0.369 -0.270 RESID 59 (W): 5.432 0.603 0.845 -0.170 2.045 0.405 RESID 60 (G): 0.931 ----- -1.665 -0.571 ----- 0.071 RESID 61 (E): 0.987 -0.252 -0.742 1.959 -0.459 0.740 RESID 62 (D): 0.482 -0.307 1.504 1.387 -1.323 -0.065 RESID 63 (T): -4.114 -0.136 1.818 -2.117 -0.565 0.688 RESID 64 (L): -1.011 0.117 -0.150 0.550 0.827 0.111 RESID 65 (M): -0.789 -0.297 0.567 -0.302 -1.119 -0.031 RESID 66 (E): -2.284 -0.096 0.147 -0.398 0.576 -0.917 RESID 67 (Y): -1.703 -0.710 -0.686 -1.757 1.428 0.216 RESID 68 (L): -7.551 -1.119 -2.147 -1.510 -0.855 -0.147 RESID 69 (E): -1.184 -0.433 -0.088 -0.466 -1.055 -1.331 RESID 70 (N): -5.876 -1.232 -0.652 -0.055 -2.127 -1.641 RESID 71 (P): ----- -0.679 -1.753 0.331 -1.789 ----- RESID 72 (K): -3.167 -0.538 -1.119 -1.400 0.847 -0.759 RESID 73 (K): -1.652 -0.381 -1.405 -0.980 0.297 -0.653 RESID 74 (Y): -0.964 -0.142 -0.023 -0.336 -0.720 -0.474 RESID 75 (I): -3.129 -0.487 5.856 -0.237 -1.230 -0.388 RESID 76 (P): ----- -0.372 1.817 1.899 1.198 ----- RESID 77 (G): -1.098 ----- 2.059 -1.400 ----- 0.522 RESID 78 (T): -0.416 -0.273 -0.712 1.202 -2.766 0.152 RESID 79 (K): ----- -0.105 -0.861 -0.461 -0.411 ----- RESID 80 (M): 1.846 -1.507 -3.265 1.088 -4.391 -0.289 RESID 81 (I): 0.369 -0.741 -1.815 -0.687 -0.758 -0.309 RESID 82 (F): -3.669 -0.484 0.146 -0.505 -2.432 -1.298 RESID 83 (V): 6.309 -0.912 -0.860 2.037 -1.322 0.165 RESID 84 (G): ----- ----- -0.763 -1.865 ----- ----- RESID 85 (I): -0.859 -0.373 -0.966 -0.952 0.508 -0.409 RESID 86 (K): 0.139 -0.149 1.052 -0.253 -0.371 -0.245 RESID 87 (K): 0.480 -0.058 0.120 1.456 -0.150 0.189 RESID 88 (K): 5.175 -0.425 -0.578 0.496 -0.706 0.401 RESID 89 (E): -0.752 -0.188 -0.592 0.191 0.099 0.620 RESID 90 (E): -3.214 0.138 -0.346 -1.250 0.563 -2.266 RESID 91 (R): -0.494 -0.337 -0.953 1.967 1.346 -0.132 RESID 92 (A): -2.840 -0.154 1.405 0.505 -1.016 0.316 RESID 93 (D): 1.933 -0.336 -0.746 0.700 -1.145 0.215 RESID 94 (L): -1.192 0.105 -0.459 0.116 -0.503 -0.293 RESID 95 (I): 2.000 -0.021 -1.169 0.734 0.062 0.698 RESID 96 (A): 0.143 0.075 1.401 0.017 -1.191 0.461 RESID 97 (Y): -2.083 0.127 -1.096 1.845 -1.209 -0.190 RESID 98 (L): 0.371 0.017 0.162 -0.279 0.227 0.421 RESID 99 (K): 5.372 -0.632 -1.957 0.193 0.049 0.888 RESID 100 (K): -1.261 -0.093 0.734 -0.502 0.455 -0.694 RESID 101 (A): -0.297 -0.839 0.933 0.528 -1.232 0.479 RESID 102 (T): -7.664 1.176 -2.370 -1.896 1.049 -0.286 RESID 103 (N): 0.786 0.057 -1.962 -0.957 2.719 -1.084 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 87 Average Difference: 0.161 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.654 ppm Count: 111 Average Difference: 0.328 +/- 0.568 ppm DATA CS_STAT_INFO C RMS: 1.464 ppm Count: 96 Average Difference: 0.187 +/- 1.459 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 99 Average Difference: 0.087 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.861 ppm Count: 87 Average Difference: 0.273 +/- 1.851 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 88 Average Difference: 0.069 +/- 0.664 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 122.105 2.586 RESID 2 (D): HA 4.775 4.775 4.947 -0.172 RESID 2 (D): C 175.662 175.662 175.708 -0.046 RESID 2 (D): CA 52.772 52.772 52.107 0.665 RESID 2 (D): CB 42.313 42.313 43.270 -0.957 RESID 2 (D): H 9.541 9.541 8.565 0.976 RESID 3 (V): N 123.739 123.739 118.914 4.825 RESID 3 (V): HA 3.550 3.550 3.909 -0.359 RESID 3 (V): C 177.302 177.302 177.549 -0.247 RESID 3 (V): CA 65.946 65.946 65.643 0.303 RESID 3 (V): CB 31.965 31.965 31.942 0.023 RESID 3 (V): H 8.569 8.569 8.403 0.166 RESID 4 (E): N 120.310 120.310 119.289 1.021 RESID 4 (E): HA 4.008 4.008 4.026 -0.018 RESID 4 (E): C 180.515 180.515 179.085 1.430 RESID 4 (E): CA 58.963 58.963 59.255 -0.292 RESID 4 (E): CB 28.479 28.479 29.391 -0.912 RESID 4 (E): H 8.083 8.083 8.121 -0.038 RESID 5 (K): N 121.058 121.058 118.979 2.079 RESID 5 (K): HA 3.899 3.899 4.061 -0.162 RESID 5 (K): C 180.515 180.515 179.109 1.406 RESID 5 (K): CA 59.459 59.459 58.345 1.114 RESID 5 (K): CB 32.454 32.454 32.054 0.400 RESID 5 (K): H 8.096 8.096 7.773 0.323 RESID 6 (G): N 107.193 107.193 106.824 0.369 RESID 6 (G): C 174.012 174.012 175.872 -1.860 RESID 6 (G): CA 46.479 46.479 46.523 -0.044 RESID 6 (G): H 8.709 8.709 8.064 0.645 RESID 7 (K): N 124.124 124.124 121.042 3.082 RESID 7 (K): HA 2.160 2.160 3.194 -1.034 RESID 7 (K): C 177.457 177.457 178.519 -1.062 RESID 7 (K): CA 59.052 59.052 59.877 -0.825 RESID 7 (K): CB 32.105 32.105 31.908 0.197 RESID 7 (K): H 8.039 8.039 7.856 0.183 RESID 8 (K): N 116.732 116.732 117.984 -1.252 RESID 8 (K): HA 3.815 3.815 4.059 -0.244 RESID 8 (K): C 179.228 179.228 179.028 0.200 RESID 8 (K): CA 59.322 59.322 58.848 0.474 RESID 8 (K): CB 31.815 31.815 31.715 0.100 RESID 8 (K): H 6.958 6.958 7.616 -0.658 RESID 9 (I): N 119.269 119.269 119.870 -0.601 RESID 9 (I): HA 3.719 3.719 3.933 -0.214 RESID 9 (I): C 177.006 177.006 178.123 -1.117 RESID 9 (I): CA 65.105 65.105 62.263 2.842 RESID 9 (I): CB 37.562 37.562 37.066 0.496 RESID 9 (I): H 7.681 7.681 7.382 0.299 RESID 10 (F): N 120.908 120.908 121.404 -0.496 RESID 10 (F): HA 3.973 3.973 4.299 -0.326 RESID 10 (F): C 178.820 178.820 178.143 0.677 RESID 10 (F): CA 62.164 62.164 61.922 0.242 RESID 10 (F): CB 39.377 39.377 39.259 0.118 RESID 10 (F): H 8.635 8.635 7.778 0.857 RESID 11 (I): N 121.053 121.053 118.392 2.661 RESID 11 (I): HA 3.316 3.316 3.783 -0.467 RESID 11 (I): C 178.867 178.867 177.546 1.321 RESID 11 (I): CA 65.622 65.622 64.779 0.843 RESID 11 (I): CB 37.617 37.617 37.952 -0.335 RESID 11 (I): H 8.834 8.834 8.493 0.341 RESID 12 (M): N 117.328 117.328 117.765 -0.437 RESID 12 (M): HA 4.219 4.219 4.291 -0.072 RESID 12 (M): C 177.972 177.972 177.172 0.800 RESID 12 (M): CA 58.560 58.560 57.770 0.790 RESID 12 (M): CB 33.675 33.675 33.299 0.376 RESID 12 (M): H 8.047 8.047 7.742 0.305 RESID 13 (K): N 113.452 113.452 114.786 -1.334 RESID 13 (K): HA 4.935 4.935 4.427 0.508 RESID 13 (K): C 177.353 177.353 177.104 0.249 RESID 13 (K): CA 57.260 57.260 57.523 -0.263 RESID 13 (K): CB 35.199 35.199 35.242 -0.043 RESID 13 (K): H 9.016 9.016 7.841 1.175 RESID 14 (C): N 115.390 115.390 118.102 -2.712 RESID 14 (C): HA 5.296 5.296 4.435 0.861 RESID 14 (C): C 177.723 177.723 175.766 1.957 RESID 14 (C): CA 54.119 54.119 59.867 -5.748 RESID 14 (C): CB 36.784 36.784 28.711 8.073 RESID 14 (C): H 8.130 8.130 8.322 -0.192 RESID 15 (S): N 114.347 114.347 117.932 -3.585 RESID 15 (S): HA 3.768 3.768 4.288 -0.520 RESID 15 (S): C 174.272 174.272 176.215 -1.943 RESID 15 (S): CA 60.587 60.587 61.514 -0.927 RESID 15 (S): CB 62.483 62.483 63.340 -0.857 RESID 15 (S): H 7.297 7.297 8.275 -0.978 RESID 16 (Q): N 120.608 120.608 117.770 2.838 RESID 16 (Q): HA 3.909 3.909 4.156 -0.247 RESID 16 (Q): C 176.559 176.559 176.718 -0.159 RESID 16 (Q): CA 57.938 57.938 58.072 -0.134 RESID 16 (Q): CB 27.900 27.900 28.124 -0.224 RESID 16 (Q): H 8.879 8.879 8.588 0.291 RESID 17 (C): N 112.857 112.857 114.475 -1.618 RESID 17 (C): HA 4.084 4.084 4.539 -0.455 RESID 17 (C): C 171.419 171.419 173.578 -2.159 RESID 17 (C): CA 53.967 53.967 59.066 -5.099 RESID 17 (C): CB 38.172 38.172 29.756 8.416 RESID 17 (C): H 6.805 6.805 7.928 -1.123 RESID 18 (H): N 113.603 113.603 118.434 -4.831 RESID 18 (H): HA 3.622 3.622 5.511 -1.889 RESID 18 (H): CA 53.514 53.514 54.962 -1.448 RESID 18 (H): CB 31.916 31.916 33.550 -1.634 RESID 18 (H): H 6.223 6.223 8.461 -2.238 RESID 19 (T): N 109.280 109.280 112.358 -3.078 RESID 19 (T): HA 4.413 4.413 4.941 -0.528 RESID 19 (T): C 174.026 174.026 174.079 -0.053 RESID 19 (T): CA 58.557 58.557 60.028 -1.471 RESID 19 (T): CB 71.176 71.176 71.474 -0.298 RESID 19 (T): H 7.636 7.636 8.311 -0.675 RESID 20 (V): N 110.620 110.620 115.048 -4.428 RESID 20 (V): HA 3.765 3.765 4.771 -1.006 RESID 20 (V): C 173.470 173.470 174.907 -1.437 RESID 20 (V): CA 60.794 60.794 60.032 0.762 RESID 20 (V): CB 33.427 33.427 32.156 1.271 RESID 20 (V): H 7.675 7.675 8.514 -0.839 RESID 21 (E): HA 4.134 4.134 4.312 -0.178 RESID 21 (E): C 177.538 177.538 176.241 1.297 RESID 21 (E): CA 56.452 56.452 56.296 0.156 RESID 21 (E): CB 29.646 29.646 30.949 -1.303 RESID 22 (K): N 126.123 126.123 127.779 -1.656 RESID 22 (K): HA 3.052 3.052 3.797 -0.745 RESID 22 (K): C 177.538 177.538 177.257 0.281 RESID 22 (K): CA 57.749 57.749 57.493 0.256 RESID 22 (K): CB 30.941 30.941 31.637 -0.696 RESID 22 (K): H 8.717 8.717 8.767 -0.050 RESID 23 (G): N 117.177 117.177 113.280 3.897 RESID 23 (G): C 174.531 174.531 173.910 0.621 RESID 23 (G): CA 44.906 44.906 44.364 0.542 RESID 23 (G): H 9.078 9.078 8.567 0.511 RESID 24 (G): N 107.042 107.042 108.177 -1.135 RESID 24 (G): C 172.234 172.234 173.212 -0.978 RESID 24 (G): CA 44.146 44.146 44.821 -0.675 RESID 24 (G): H 7.730 7.730 7.687 0.043 RESID 25 (K): N 118.452 118.452 120.498 -2.046 RESID 25 (K): HA 3.833 3.833 4.720 -0.887 RESID 25 (K): C 178.209 178.209 174.679 3.530 RESID 25 (K): CA 55.712 55.712 54.660 1.052 RESID 25 (K): CB 32.861 32.861 36.902 -4.041 RESID 25 (K): H 8.222 8.222 8.873 -0.651 RESID 26 (H): N 122.465 122.465 117.763 4.702 RESID 26 (H): HA 4.192 4.192 5.172 -0.980 RESID 26 (H): C 175.081 175.081 174.691 0.390 RESID 26 (H): CA 55.813 55.813 55.077 0.736 RESID 26 (H): CB 30.173 30.173 31.899 -1.726 RESID 26 (H): H 8.545 8.545 8.515 0.030 RESID 27 (K): N 126.571 126.571 122.750 3.821 RESID 27 (K): HA 4.370 4.370 4.590 -0.220 RESID 27 (K): C 175.781 175.781 176.493 -0.712 RESID 27 (K): CA 55.066 55.066 54.785 0.281 RESID 27 (K): CB 30.731 30.731 34.707 -3.976 RESID 27 (K): H 7.439 7.439 8.640 -1.201 RESID 28 (T): HA 4.017 4.017 4.263 -0.246 RESID 28 (T): C 174.931 174.931 175.057 -0.126 RESID 28 (T): CA 67.083 67.083 64.166 2.917 RESID 28 (T): CB 69.766 69.766 69.140 0.626 RESID 29 (G): N 106.150 106.150 109.257 -3.107 RESID 29 (G): C 169.328 169.328 171.733 -2.405 RESID 29 (G): CA 40.882 40.882 42.945 -2.063 RESID 29 (G): H 7.548 7.548 7.787 -0.239 RESID 30 (P): HA 3.590 3.590 4.571 -0.981 RESID 30 (P): CA 60.269 60.269 62.094 -1.825 RESID 30 (P): CB 31.020 31.020 33.260 -2.240 RESID 31 (N): HA 4.023 4.023 4.835 -0.812 RESID 31 (N): C 176.303 176.303 176.287 0.016 RESID 31 (N): CA 54.344 54.344 53.145 1.199 RESID 31 (N): CB 39.785 39.785 38.530 1.255 RESID 31 (N): H 10.198 10.198 8.294 1.904 RESID 32 (L): N 121.653 121.653 115.849 5.804 RESID 32 (L): HA 3.867 3.867 3.824 0.043 RESID 32 (L): C 174.533 174.533 175.023 -0.490 RESID 32 (L): CA 53.287 53.287 56.178 -2.891 RESID 32 (L): CB 42.520 42.520 41.162 1.358 RESID 32 (L): H 7.889 7.889 7.959 -0.070 RESID 33 (H): N 119.860 119.860 119.156 0.704 RESID 33 (H): HA 3.707 3.707 4.400 -0.693 RESID 33 (H): C 176.992 176.992 175.838 1.154 RESID 33 (H): CA 60.491 60.491 57.932 2.559 RESID 33 (H): CB 28.223 28.223 28.906 -0.683 RESID 33 (H): H 7.445 7.445 7.812 -0.367 RESID 34 (G): N 114.645 114.645 114.905 -0.260 RESID 34 (G): C 174.473 174.473 174.532 -0.059 RESID 34 (G): CA 45.713 45.713 45.078 0.635 RESID 34 (G): H 8.763 8.763 8.164 0.599 RESID 35 (L): N 117.774 117.774 121.535 -3.761 RESID 35 (L): HA 3.527 3.527 3.902 -0.375 RESID 35 (L): C 176.507 176.507 176.799 -0.292 RESID 35 (L): CA 57.459 57.459 57.690 -0.231 RESID 35 (L): CB 43.808 43.808 42.088 1.720 RESID 35 (L): H 7.010 7.010 7.706 -0.696 RESID 36 (F): N 113.600 113.600 116.455 -2.855 RESID 36 (F): HA 3.848 3.848 4.651 -0.803 RESID 36 (F): C 176.553 176.553 176.187 0.366 RESID 36 (F): CA 59.702 59.702 59.244 0.458 RESID 36 (F): CB 36.223 36.223 37.323 -1.100 RESID 36 (F): H 8.694 8.694 8.286 0.408 RESID 37 (G): N 112.857 112.857 111.331 1.526 RESID 37 (G): C 173.382 173.382 173.466 -0.084 RESID 37 (G): CA 44.455 44.455 44.676 -0.221 RESID 37 (G): H 8.839 8.839 8.216 0.623 RESID 38 (R): N 124.035 124.035 121.354 2.681 RESID 38 (R): HA 4.449 4.449 4.681 -0.232 RESID 38 (R): C 174.415 174.415 175.655 -1.240 RESID 38 (R): CA 55.764 55.764 54.939 0.825 RESID 38 (R): CB 32.411 32.411 31.592 0.819 RESID 38 (R): H 8.215 8.215 7.945 0.270 RESID 39 (K): N 123.290 123.290 122.047 1.243 RESID 39 (K): HA 4.847 4.847 4.127 0.720 RESID 39 (K): C 172.219 172.219 176.838 -4.619 RESID 39 (K): CA 55.199 55.199 56.331 -1.132 RESID 39 (K): CB 33.682 33.682 32.642 1.040 RESID 39 (K): H 8.147 8.147 8.452 -0.305 RESID 40 (T): N 113.158 113.158 117.664 -4.506 RESID 40 (T): HA 4.463 4.463 4.357 0.106 RESID 40 (T): C 175.638 175.638 176.300 -0.662 RESID 40 (T): CA 61.920 61.920 64.787 -2.867 RESID 40 (T): CB 68.539 68.539 69.249 -0.710 RESID 40 (T): H 7.804 7.804 8.330 -0.526 RESID 41 (G): N 111.811 111.811 115.173 -3.362 RESID 41 (G): C 174.720 174.720 174.298 0.422 RESID 41 (G): CA 46.409 46.409 46.092 0.317 RESID 41 (G): H 9.040 9.040 8.881 0.159 RESID 42 (Q): N 117.180 117.180 123.259 -6.079 RESID 42 (Q): HA 4.354 4.354 4.491 -0.137 RESID 42 (Q): C 175.152 175.152 174.900 0.252 RESID 42 (Q): CA 54.615 54.615 56.540 -1.925 RESID 42 (Q): CB 28.977 28.977 28.651 0.326 RESID 42 (Q): H 8.084 8.084 7.974 0.110 RESID 43 (A): N 125.825 125.825 128.045 -2.220 RESID 43 (A): HA 4.536 4.536 4.935 -0.399 RESID 43 (A): C 175.308 175.308 174.538 0.770 RESID 43 (A): CA 49.991 49.991 49.597 0.394 RESID 43 (A): CB 18.488 18.488 20.861 -2.373 RESID 43 (A): H 8.063 8.063 8.260 -0.197 RESID 44 (P): HA 4.356 4.356 4.397 -0.041 RESID 44 (P): C 178.294 178.294 177.314 0.980 RESID 44 (P): CA 63.456 63.456 64.217 -0.761 RESID 44 (P): CB 31.514 31.514 31.450 0.064 RESID 45 (G): N 112.024 112.024 110.417 1.607 RESID 45 (G): C 173.301 173.301 173.828 -0.527 RESID 45 (G): CA 45.350 45.350 44.847 0.503 RESID 45 (G): H 8.831 8.831 8.607 0.224 RESID 46 (Y): N 120.307 120.307 119.941 0.366 RESID 46 (Y): HA 4.192 4.192 4.794 -0.602 RESID 46 (Y): C 174.910 174.910 174.285 0.625 RESID 46 (Y): CA 57.515 57.515 57.087 0.428 RESID 46 (Y): CB 39.539 39.539 40.229 -0.690 RESID 46 (Y): H 7.661 7.661 8.122 -0.461 RESID 50 (A): N 125.381 125.381 128.391 -3.010 RESID 50 (A): HA 4.166 4.166 4.311 -0.145 RESID 50 (A): C 178.430 178.430 178.259 0.171 RESID 50 (A): CA 53.813 53.813 53.441 0.372 RESID 50 (A): CB 17.942 17.942 19.264 -1.322 RESID 50 (A): H 8.507 8.507 8.594 -0.087 RESID 51 (A): HA 3.993 3.993 3.967 0.026 RESID 51 (A): C 178.634 178.634 178.975 -0.341 RESID 51 (A): CA 53.932 53.932 55.089 -1.157 RESID 51 (A): CB 18.249 18.249 18.331 -0.082 RESID 52 (N): N 117.178 117.178 115.080 2.098 RESID 52 (N): HA 4.329 4.329 4.564 -0.235 RESID 52 (N): C 176.255 176.255 176.747 -0.492 RESID 52 (N): CA 55.769 55.769 55.112 0.657 RESID 52 (N): CB 39.253 39.253 38.491 0.762 RESID 52 (N): H 8.286 8.286 8.101 0.185 RESID 53 (K): N 120.164 120.164 119.210 0.954 RESID 53 (K): HA 3.728 3.728 4.132 -0.404 RESID 53 (K): C 177.676 177.676 177.477 0.199 RESID 53 (K): CA 58.402 58.402 58.692 -0.290 RESID 53 (K): CB 32.296 32.296 32.518 -0.222 RESID 53 (K): H 8.152 8.152 7.699 0.453 RESID 54 (N): N 116.286 116.286 115.539 0.747 RESID 54 (N): HA 4.389 4.389 4.736 -0.347 RESID 54 (N): C 175.501 175.501 176.638 -1.137 RESID 54 (N): CA 53.488 53.488 54.997 -1.509 RESID 54 (N): CB 38.101 38.101 40.086 -1.985 RESID 54 (N): H 8.553 8.553 7.771 0.782 RESID 55 (K): N 121.354 121.354 117.817 3.537 RESID 55 (K): HA 4.032 4.032 4.624 -0.592 RESID 55 (K): C 177.422 177.422 175.910 1.512 RESID 55 (K): CA 56.818 56.818 55.228 1.590 RESID 55 (K): CB 31.536 31.536 33.812 -2.276 RESID 55 (K): H 7.634 7.634 8.285 -0.651 RESID 56 (G): CA 46.052 46.052 44.332 1.720 RESID 57 (I): HA 4.042 4.042 4.373 -0.331 RESID 57 (I): C 173.923 173.923 174.323 -0.400 RESID 57 (I): CA 58.621 58.621 59.392 -0.771 RESID 57 (I): CB 38.366 38.366 40.309 -1.943 RESID 58 (I): N 121.053 121.053 125.038 -3.985 RESID 58 (I): HA 4.082 4.082 3.773 0.309 RESID 58 (I): C 177.495 177.495 176.219 1.276 RESID 58 (I): CA 58.867 58.867 60.894 -2.027 RESID 58 (I): CB 38.504 38.504 38.628 -0.124 RESID 58 (I): H 7.988 7.988 8.298 -0.310 RESID 59 (W): N 130.896 130.896 129.410 1.486 RESID 59 (W): HA 4.829 4.829 4.388 0.441 RESID 59 (W): C 175.793 175.793 175.915 -0.122 RESID 59 (W): CA 57.229 57.229 56.966 0.263 RESID 59 (W): CB 29.908 29.908 29.513 0.395 RESID 59 (W): H 8.931 8.931 8.392 0.539 RESID 60 (G): N 111.218 111.218 110.292 0.926 RESID 60 (G): C 171.636 171.636 173.584 -1.948 RESID 60 (G): CA 44.214 44.214 45.630 -1.416 RESID 60 (G): H 7.839 7.839 8.383 -0.544 RESID 61 (E): N 120.606 120.606 119.142 1.464 RESID 61 (E): HA 3.858 3.858 4.171 -0.313 RESID 61 (E): C 177.011 177.011 176.937 0.074 RESID 61 (E): CA 62.088 62.088 60.074 2.014 RESID 61 (E): CB 29.364 29.364 29.738 -0.374 RESID 61 (E): H 9.619 9.619 8.937 0.682 RESID 62 (D): N 114.943 114.943 113.554 1.389 RESID 62 (D): HA 4.334 4.334 4.808 -0.474 RESID 62 (D): C 179.228 179.228 177.328 1.900 RESID 62 (D): CA 57.208 57.208 55.465 1.743 RESID 62 (D): CB 39.477 39.477 41.512 -2.035 RESID 62 (D): H 8.396 8.396 8.376 0.020 RESID 63 (T): N 112.857 112.857 114.349 -1.492 RESID 63 (T): HA 4.116 4.116 4.319 -0.203 RESID 63 (T): C 177.971 177.971 176.444 1.527 RESID 63 (T): CA 63.601 63.601 65.468 -1.867 RESID 63 (T): CB 68.918 68.918 69.244 -0.326 RESID 63 (T): H 8.246 8.246 7.518 0.728 RESID 64 (L): N 121.355 121.355 123.601 -2.246 RESID 64 (L): HA 4.233 4.233 4.217 0.016 RESID 64 (L): C 178.628 178.628 179.091 -0.463 RESID 64 (L): CA 58.314 58.314 58.090 0.224 RESID 64 (L): CB 42.355 42.355 41.438 0.917 RESID 64 (L): H 8.809 8.809 8.191 0.618 RESID 65 (M): N 118.519 118.519 118.806 -0.287 RESID 65 (M): HA 3.896 3.896 4.190 -0.294 RESID 65 (M): C 177.782 177.782 177.851 -0.069 RESID 65 (M): CA 57.910 57.910 59.079 -1.169 RESID 65 (M): CB 31.019 31.019 32.516 -1.497 RESID 65 (M): H 7.934 7.934 8.291 -0.357 RESID 66 (E): N 117.027 117.027 119.111 -2.084 RESID 66 (E): HA 3.958 3.958 4.170 -0.212 RESID 66 (E): C 178.928 178.928 178.804 0.124 RESID 66 (E): CA 58.103 58.103 58.614 -0.511 RESID 66 (E): CB 29.676 29.676 29.267 0.409 RESID 66 (E): H 6.795 6.795 7.841 -1.046 RESID 67 (Y): N 120.608 120.608 121.736 -1.128 RESID 67 (Y): HA 3.501 3.501 4.336 -0.835 RESID 67 (Y): C 176.312 176.312 177.514 -1.202 RESID 67 (Y): CA 59.911 59.911 61.696 -1.785 RESID 67 (Y): CB 40.118 40.118 39.358 0.760 RESID 67 (Y): H 8.170 8.170 8.222 -0.052 RESID 68 (L): N 109.278 109.278 118.256 -8.978 RESID 68 (L): HA 2.986 2.986 3.995 -1.009 RESID 68 (L): C 176.652 176.652 178.870 -2.218 RESID 68 (L): CA 55.211 55.211 56.881 -1.670 RESID 68 (L): CB 41.188 41.188 41.508 -0.320 RESID 68 (L): H 8.108 8.108 8.080 0.028 RESID 69 (E): N 119.118 119.118 121.120 -2.002 RESID 69 (E): HA 3.860 3.860 4.315 -0.455 RESID 69 (E): C 176.033 176.033 176.278 -0.245 RESID 69 (E): CA 58.526 58.526 59.143 -0.617 RESID 69 (E): CB 29.549 29.549 30.407 -0.858 RESID 69 (E): H 6.783 6.783 8.057 -1.274 RESID 70 (N): N 105.553 105.553 111.427 -5.874 RESID 70 (N): HA 4.131 4.131 5.296 -1.165 RESID 70 (N): C 172.247 172.247 173.139 -0.892 RESID 70 (N): CA 51.365 51.365 51.545 -0.180 RESID 70 (N): CB 36.797 36.797 38.565 -1.768 RESID 70 (N): H 6.092 6.092 7.938 -1.846 RESID 71 (P): HA 3.517 3.517 3.835 -0.318 RESID 71 (P): C 176.414 176.414 177.159 -0.745 RESID 71 (P): CA 65.672 65.672 64.551 1.121 RESID 71 (P): CB 29.935 29.935 31.634 -1.699 RESID 72 (K): N 113.454 113.454 115.123 -1.669 RESID 72 (K): HA 3.715 3.715 4.517 -0.802 RESID 72 (K): C 177.234 177.234 177.769 -0.535 RESID 72 (K): CA 57.046 57.046 56.159 0.887 RESID 72 (K): CB 31.565 31.565 30.777 0.788 RESID 72 (K): H 7.457 7.457 8.144 -0.687 RESID 73 (K): N 118.522 118.522 119.970 -1.448 RESID 73 (K): HA 3.790 3.790 4.103 -0.313 RESID 73 (K): C 176.890 176.890 177.751 -0.861 RESID 73 (K): CA 57.407 57.407 58.892 -1.485 RESID 73 (K): CB 32.899 32.899 32.498 0.401 RESID 73 (K): H 6.855 6.855 7.904 -1.049 RESID 74 (Y): N 118.674 118.674 116.633 2.041 RESID 74 (Y): HA 4.231 4.231 4.576 -0.345 RESID 74 (Y): C 175.794 175.794 175.300 0.494 RESID 74 (Y): CA 60.721 60.721 58.777 1.944 RESID 74 (Y): CB 39.536 39.536 39.945 -0.409 RESID 74 (Y): H 7.219 7.219 8.150 -0.931 RESID 75 (I): N 114.346 114.346 118.652 -4.306 RESID 75 (I): HA 4.067 4.067 4.534 -0.467 RESID 75 (I): C 179.773 179.773 174.170 5.603 RESID 75 (I): CA 58.474 58.474 57.963 0.511 RESID 75 (I): CB 37.615 37.615 39.156 -1.541 RESID 75 (I): H 8.189 8.189 7.749 0.440 RESID 76 (P): HA 4.477 4.477 4.596 -0.119 RESID 76 (P): C 178.583 178.583 177.771 0.812 RESID 76 (P): CA 64.021 64.021 63.910 0.111 RESID 76 (P): CB 31.137 31.137 31.770 -0.633 RESID 77 (G): N 108.831 108.831 107.259 1.572 RESID 77 (G): C 174.866 174.866 175.199 -0.333 RESID 77 (G): CA 44.314 44.314 44.877 -0.562 RESID 77 (G): H 8.563 8.563 7.943 0.620 RESID 78 (T): N 115.541 115.541 116.650 -1.109 RESID 78 (T): HA 4.226 4.226 4.309 -0.083 RESID 78 (T): C 173.114 173.114 174.943 -1.829 RESID 78 (T): CA 61.759 61.759 63.651 -1.892 RESID 78 (T): CB 67.910 67.910 69.517 -1.607 RESID 78 (T): H 7.922 7.922 7.701 0.221 RESID 79 (K): HA 4.381 4.381 4.557 -0.176 RESID 79 (K): C 175.845 175.845 176.225 -0.380 RESID 79 (K): CA 55.526 55.526 55.620 -0.094 RESID 79 (K): CB 32.303 32.303 32.529 -0.226 RESID 80 (M): N 123.515 123.515 123.016 0.499 RESID 80 (M): HA 2.934 2.934 4.431 -1.497 RESID 80 (M): C 171.833 171.833 175.353 -3.520 RESID 80 (M): CA 55.863 55.863 55.917 -0.054 RESID 80 (M): CB 27.552 27.552 32.747 -5.195 RESID 80 (M): H 7.384 7.384 7.615 -0.231 RESID 81 (I): N 130.146 130.146 129.431 0.715 RESID 81 (I): HA 3.485 3.485 4.316 -0.831 RESID 81 (I): C 173.220 173.220 175.101 -1.881 RESID 81 (I): CA 59.285 59.285 59.981 -0.696 RESID 81 (I): CB 34.612 34.612 35.059 -0.447 RESID 81 (I): H 7.856 7.856 8.631 -0.775 RESID 82 (F): N 123.143 123.143 126.134 -2.991 RESID 82 (F): HA 4.327 4.327 4.761 -0.434 RESID 82 (F): C 174.333 174.333 174.675 -0.342 RESID 82 (F): CA 56.578 56.578 57.344 -0.766 RESID 82 (F): CB 40.644 40.644 42.308 -1.664 RESID 82 (F): H 6.529 6.529 7.955 -1.426 RESID 83 (V): N 125.079 125.079 124.642 0.437 RESID 83 (V): HA 3.286 3.286 3.871 -0.585 RESID 83 (V): C 174.444 174.444 175.115 -0.671 RESID 83 (V): CA 64.273 64.273 62.660 1.613 RESID 83 (V): CB 31.352 31.352 31.878 -0.526 RESID 83 (V): H 7.739 7.739 7.870 -0.131 RESID 84 (G): C 172.113 172.113 172.919 -0.806 RESID 84 (G): CA 42.836 42.836 44.097 -1.261 RESID 85 (I): N 120.758 120.758 121.095 -0.337 RESID 85 (I): HA 4.136 4.136 4.279 -0.143 RESID 85 (I): C 175.103 175.103 175.690 -0.587 RESID 85 (I): CA 59.390 59.390 61.373 -1.983 RESID 85 (I): CB 39.528 39.528 38.331 1.197 RESID 85 (I): H 8.327 8.327 8.737 -0.410 RESID 86 (K): N 127.466 127.466 127.827 -0.361 RESID 86 (K): HA 3.972 3.972 4.341 -0.369 RESID 86 (K): C 178.442 178.442 177.149 1.293 RESID 86 (K): CA 58.619 58.619 56.537 2.082 RESID 86 (K): CB 32.343 32.343 33.013 -0.670 RESID 86 (K): H 8.518 8.518 8.745 -0.227 RESID 87 (K): N 120.309 120.309 120.911 -0.602 RESID 87 (K): HA 4.247 4.247 4.241 0.006 RESID 87 (K): C 177.569 177.569 177.455 0.114 RESID 87 (K): CA 56.865 56.865 56.537 0.328 RESID 87 (K): CB 32.531 32.531 32.889 -0.359 RESID 87 (K): H 8.368 8.368 8.241 0.127 RESID 88 (K): N 129.999 129.999 122.660 7.339 RESID 88 (K): HA 3.562 3.562 4.272 -0.710 RESID 88 (K): C 177.664 177.664 178.536 -0.872 RESID 88 (K): CA 60.314 60.314 58.763 1.551 RESID 88 (K): CB 32.083 32.083 32.967 -0.884 RESID 88 (K): H 9.151 9.151 8.712 0.439 RESID 89 (E): N 117.925 117.925 120.027 -2.102 RESID 89 (E): HA 3.899 3.899 4.102 -0.203 RESID 89 (E): C 177.911 177.911 178.423 -0.512 RESID 89 (E): CA 59.760 59.760 59.712 0.049 RESID 89 (E): CB 28.814 28.814 29.312 -0.498 RESID 89 (E): H 9.462 9.462 8.784 0.678 RESID 90 (E): N 116.437 116.437 118.155 -1.718 RESID 90 (E): HA 4.198 4.198 3.972 0.226 RESID 90 (E): C 178.730 178.730 178.898 -0.168 RESID 90 (E): CA 58.277 58.277 59.805 -1.528 RESID 90 (E): CB 29.990 29.990 29.384 0.607 RESID 90 (E): H 6.347 6.347 8.674 -2.327 RESID 91 (R): N 117.405 117.405 117.898 -0.493 RESID 91 (R): HA 3.740 3.740 4.079 -0.339 RESID 91 (R): C 177.430 177.430 178.565 -1.135 RESID 91 (R): CA 61.182 61.182 59.005 2.176 RESID 91 (R): CB 31.106 31.106 29.412 1.694 RESID 91 (R): H 7.423 7.423 8.346 -0.923 RESID 92 (A): N 120.161 120.161 120.348 -0.187 RESID 92 (A): HA 3.970 3.970 4.232 -0.262 RESID 92 (A): C 181.044 181.044 179.114 1.930 RESID 92 (A): CA 55.281 55.281 54.221 1.060 RESID 92 (A): CB 17.539 17.539 18.830 -1.291 RESID 92 (A): H 8.668 8.668 7.631 1.037 RESID 93 (D): N 122.101 122.101 120.001 2.100 RESID 93 (D): HA 4.208 4.208 4.579 -0.371 RESID 93 (D): C 177.634 177.634 178.312 -0.678 RESID 93 (D): CA 58.147 58.147 57.513 0.634 RESID 93 (D): CB 39.552 39.552 41.005 -1.453 RESID 93 (D): H 8.153 8.153 7.755 0.398 RESID 94 (L): N 121.208 121.208 122.500 -1.292 RESID 94 (L): HA 4.205 4.205 4.138 0.067 RESID 94 (L): C 178.395 178.395 178.750 -0.355 RESID 94 (L): CA 58.295 58.295 58.212 0.083 RESID 94 (L): CB 41.711 41.711 42.228 -0.517 RESID 94 (L): H 8.183 8.183 8.261 -0.078 RESID 95 (I): N 120.159 120.159 118.648 1.511 RESID 95 (I): HA 3.609 3.609 3.671 -0.062 RESID 95 (I): C 176.351 176.351 177.479 -1.128 RESID 95 (I): CA 66.222 66.222 65.351 0.871 RESID 95 (I): CB 37.668 37.668 37.429 0.239 RESID 95 (I): H 8.974 8.974 8.353 0.621 RESID 96 (A): N 123.001 123.001 122.627 0.374 RESID 96 (A): HA 4.026 4.026 4.034 -0.008 RESID 96 (A): C 180.700 180.700 179.481 1.219 RESID 96 (A): CA 54.933 54.933 55.029 -0.096 RESID 96 (A): CB 16.970 16.970 17.875 -0.905 RESID 96 (A): H 7.974 7.974 7.315 0.659 RESID 97 (Y): N 118.224 118.224 120.235 -2.011 RESID 97 (Y): HA 4.197 4.197 4.085 0.112 RESID 97 (Y): C 176.278 176.278 177.535 -1.257 RESID 97 (Y): CA 61.456 61.456 59.831 1.625 RESID 97 (Y): CB 36.943 36.943 38.159 -1.216 RESID 97 (Y): H 8.089 8.089 8.080 0.009 RESID 98 (L): N 119.118 119.118 118.359 0.759 RESID 98 (L): HA 3.334 3.334 3.330 0.004 RESID 98 (L): C 179.188 179.188 179.049 0.139 RESID 98 (L): CA 57.650 57.650 57.673 -0.023 RESID 98 (L): CB 41.645 41.645 41.417 0.228 RESID 98 (L): H 8.982 8.982 8.531 0.451 RESID 99 (K): N 123.889 123.889 120.310 3.579 RESID 99 (K): HA 2.549 2.549 3.625 -1.076 RESID 99 (K): C 176.653 176.653 178.921 -2.268 RESID 99 (K): CA 59.190 59.190 59.487 -0.297 RESID 99 (K): CB 31.869 31.869 31.800 0.069 RESID 99 (K): H 8.945 8.945 8.026 0.919 RESID 100 (K): N 116.726 116.726 118.174 -1.448 RESID 100 (K): HA 3.976 3.976 3.984 -0.008 RESID 100 (K): C 178.363 178.363 177.383 0.980 RESID 100 (K): CA 57.655 57.655 58.049 -0.394 RESID 100 (K): CB 33.175 33.175 32.280 0.895 RESID 100 (K): H 6.724 6.724 7.787 -1.063 RESID 101 (A): N 119.416 119.416 118.071 1.345 RESID 101 (A): HA 3.795 3.795 4.321 -0.526 RESID 101 (A): C 179.576 179.576 178.756 0.820 RESID 101 (A): CA 54.401 54.401 53.681 0.720 RESID 101 (A): CB 18.353 18.353 19.720 -1.367 RESID 101 (A): H 8.539 8.539 7.687 0.852 RESID 102 (T): N 101.974 101.974 107.801 -5.827 RESID 102 (T): HA 4.157 4.157 3.825 0.332 RESID 102 (T): C 172.872 172.872 175.548 -2.676 RESID 102 (T): CA 61.954 61.954 62.424 -0.470 RESID 102 (T): CB 69.403 69.403 69.226 0.177 RESID 102 (T): H 7.810 7.810 8.046 -0.236 RESID 103 (N): N 118.372 118.372 118.667 -0.295 RESID 103 (N): HA 4.767 4.767 4.790 -0.023 RESID 103 (N): C 173.663 173.663 175.633 -1.970 RESID 103 (N): CA 52.469 52.469 52.812 -0.343 RESID 103 (N): CB 41.376 41.376 38.616 2.760 RESID 103 (N): H 6.968 6.968 7.755 -0.787 N HA C CA CB H RESID 3 (V): 4.825 -0.359 -0.247 0.303 0.023 0.166 RESID 4 (E): 1.021 -0.018 1.430 -0.292 -0.912 -0.038 RESID 5 (K): 2.079 -0.162 1.406 1.114 0.400 0.323 RESID 6 (G): 0.369 ----- -1.860 -0.044 ----- 0.645 RESID 7 (K): 3.082 -1.034 -1.062 -0.825 0.197 0.183 RESID 8 (K): -1.252 -0.244 0.200 0.474 0.100 -0.658 RESID 9 (I): -0.601 -0.214 -1.117 2.842 0.496 0.299 RESID 10 (F): -0.496 -0.326 0.677 0.242 0.118 0.857 RESID 11 (I): 2.661 -0.467 1.321 0.843 -0.335 0.341 RESID 12 (M): -0.437 -0.072 0.800 0.790 0.376 0.305 RESID 13 (K): -1.334 0.508 0.249 -0.263 -0.043 1.175 RESID 14 (C): -2.712 0.861 1.957 -5.748 8.073 -0.192 RESID 15 (S): -3.585 -0.520 -1.943 -0.927 -0.857 -0.978 RESID 16 (Q): 2.838 -0.247 -0.159 -0.134 -0.224 0.291 RESID 17 (C): -1.618 -0.455 -2.159 -5.099 8.416 -1.123 RESID 18 (H): -4.831 -1.889 ----- -1.448 -1.634 -2.238 RESID 19 (T): -3.078 -0.528 -0.053 -1.471 -0.298 -0.675 RESID 20 (V): -4.428 -1.006 -1.437 0.762 1.271 -0.839 RESID 21 (E): ----- -0.178 1.297 0.156 -1.303 ----- RESID 22 (K): -1.656 -0.745 0.281 0.256 -0.696 -0.050 RESID 23 (G): 3.897 ----- 0.621 0.542 ----- 0.511 RESID 24 (G): -1.135 ----- -0.978 -0.675 ----- 0.043 RESID 25 (K): -2.046 -0.887 3.530 1.052 -4.041 -0.651 RESID 26 (H): 4.702 -0.980 0.390 0.736 -1.726 0.030 RESID 27 (K): 3.821 -0.220 -0.712 0.281 -3.976 -1.201 RESID 28 (T): ----- -0.246 -0.126 2.917 0.626 ----- RESID 29 (G): -3.107 ----- -2.405 -2.063 ----- -0.239 RESID 30 (P): ----- -0.981 ----- -1.825 -2.240 ----- RESID 31 (N): ----- -0.812 0.016 1.199 1.255 1.904 RESID 32 (L): 5.804 0.043 -0.490 -2.891 1.358 -0.070 RESID 33 (H): 0.704 -0.693 1.154 2.559 -0.683 -0.367 RESID 34 (G): -0.260 ----- -0.059 0.635 ----- 0.599 RESID 35 (L): -3.761 -0.375 -0.292 -0.231 1.720 -0.696 RESID 36 (F): -2.855 -0.803 0.366 0.458 -1.100 0.408 RESID 37 (G): 1.526 ----- -0.084 -0.221 ----- 0.623 RESID 38 (R): 2.681 -0.232 -1.240 0.825 0.819 0.270 RESID 39 (K): 1.243 0.720 -4.619 -1.132 1.040 -0.305 RESID 40 (T): -4.506 0.106 -0.662 -2.867 -0.710 -0.526 RESID 41 (G): -3.362 ----- 0.422 0.317 ----- 0.159 RESID 42 (Q): -6.079 -0.137 0.252 -1.925 0.326 0.110 RESID 43 (A): -2.220 -0.399 0.770 0.394 -2.373 -0.197 RESID 44 (P): ----- -0.041 0.980 -0.761 0.064 ----- RESID 45 (G): 1.607 ----- -0.527 0.503 ----- 0.224 RESID 46 (Y): 0.366 -0.602 0.625 0.428 -0.690 -0.461 RESID 50 (A): -3.010 -0.145 0.171 0.372 -1.322 -0.087 RESID 51 (A): ----- 0.026 -0.341 -1.157 -0.082 ----- RESID 52 (N): 2.098 -0.235 -0.492 0.657 0.762 0.185 RESID 53 (K): 0.954 -0.404 0.199 -0.290 -0.222 0.453 RESID 54 (N): 0.747 -0.347 -1.137 -1.509 -1.985 0.782 RESID 55 (K): 3.537 -0.592 1.512 1.590 -2.276 -0.651 RESID 56 (G): ----- ----- ----- 1.720 ----- ----- RESID 57 (I): ----- -0.331 -0.400 -0.771 -1.943 ----- RESID 58 (I): -3.985 0.309 1.276 -2.027 -0.124 -0.310 RESID 59 (W): 1.486 0.441 -0.122 0.263 0.395 0.539 RESID 60 (G): 0.926 ----- -1.948 -1.416 ----- -0.544 RESID 61 (E): 1.464 -0.313 0.074 2.014 -0.374 0.682 RESID 62 (D): 1.389 -0.474 1.900 1.743 -2.035 0.020 RESID 63 (T): -1.492 -0.203 1.527 -1.867 -0.326 0.728 RESID 64 (L): -2.246 0.016 -0.463 0.224 0.917 0.618 RESID 65 (M): -0.287 -0.294 -0.069 -1.169 -1.497 -0.357 RESID 66 (E): -2.084 -0.212 0.124 -0.511 0.409 -1.046 RESID 67 (Y): -1.128 -0.835 -1.202 -1.785 0.760 -0.052 RESID 68 (L): -8.978 -1.009 -2.218 -1.670 -0.320 0.028 RESID 69 (E): -2.002 -0.455 -0.245 -0.617 -0.858 -1.274 RESID 70 (N): -5.874 -1.165 -0.892 -0.180 -1.768 -1.846 RESID 71 (P): ----- -0.318 -0.745 1.121 -1.699 ----- RESID 72 (K): -1.669 -0.802 -0.535 0.887 0.788 -0.687 RESID 73 (K): -1.448 -0.313 -0.861 -1.485 0.401 -1.049 RESID 74 (Y): 2.041 -0.345 0.494 1.944 -0.409 -0.931 RESID 75 (I): -4.306 -0.467 5.603 0.511 -1.541 0.440 RESID 76 (P): ----- -0.119 0.812 0.111 -0.633 ----- RESID 77 (G): 1.572 ----- -0.333 -0.562 ----- 0.620 RESID 78 (T): -1.109 -0.083 -1.829 -1.892 -1.607 0.221 RESID 79 (K): ----- -0.176 -0.380 -0.094 -0.226 ----- RESID 80 (M): 0.499 -1.497 -3.520 -0.054 -5.195 -0.231 RESID 81 (I): 0.715 -0.831 -1.881 -0.696 -0.447 -0.775 RESID 82 (F): -2.991 -0.434 -0.342 -0.766 -1.664 -1.426 RESID 83 (V): 0.437 -0.585 -0.671 1.613 -0.526 -0.131 RESID 84 (G): ----- ----- -0.806 -1.261 ----- ----- RESID 85 (I): -0.337 -0.143 -0.587 -1.983 1.197 -0.410 RESID 86 (K): -0.361 -0.369 1.293 2.082 -0.670 -0.227 RESID 87 (K): -0.602 0.006 0.114 0.328 -0.359 0.127 RESID 88 (K): 7.339 -0.710 -0.872 1.551 -0.884 0.439 RESID 89 (E): -2.102 -0.203 -0.512 0.049 -0.498 0.678 RESID 90 (E): -1.718 0.226 -0.168 -1.528 0.607 -2.327 RESID 91 (R): -0.493 -0.339 -1.135 2.176 1.694 -0.923 RESID 92 (A): -0.187 -0.262 1.930 1.060 -1.291 1.037 RESID 93 (D): 2.100 -0.371 -0.678 0.634 -1.453 0.398 RESID 94 (L): -1.292 0.067 -0.355 0.083 -0.517 -0.078 RESID 95 (I): 1.511 -0.062 -1.128 0.871 0.239 0.621 RESID 96 (A): 0.374 -0.008 1.219 -0.096 -0.905 0.659 RESID 97 (Y): -2.011 0.112 -1.257 1.625 -1.216 0.009 RESID 98 (L): 0.759 0.004 0.139 -0.023 0.228 0.451 RESID 99 (K): 3.579 -1.076 -2.268 -0.297 0.069 0.919 RESID 100 (K): -1.448 -0.008 0.980 -0.394 0.895 -1.063 RESID 101 (A): 1.345 -0.526 0.820 0.720 -1.367 0.852 RESID 102 (T): -5.827 0.332 -2.676 -0.470 0.177 -0.236 RESID 103 (N): -0.295 -0.023 -1.970 -0.343 2.760 -0.787 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 87 Average Difference: 0.390 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.676 ppm Count: 111 Average Difference: 0.337 +/- 0.588 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 96 Average Difference: 0.192 +/- 1.383 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 99 Average Difference: 0.106 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.835 ppm Count: 87 Average Difference: 0.277 +/- 1.825 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 88 Average Difference: 0.080 +/- 0.748 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 120.792 3.899 RESID 2 (D): HA 4.775 4.775 4.987 -0.212 RESID 2 (D): C 175.662 175.662 175.747 -0.085 RESID 2 (D): CA 52.772 52.772 52.468 0.304 RESID 2 (D): CB 42.313 42.313 43.325 -1.012 RESID 2 (D): H 9.541 9.541 8.479 1.062 RESID 3 (V): N 123.739 123.739 117.995 5.744 RESID 3 (V): HA 3.550 3.550 3.878 -0.328 RESID 3 (V): C 177.302 177.302 176.989 0.313 RESID 3 (V): CA 65.946 65.946 65.383 0.563 RESID 3 (V): CB 31.965 31.965 32.021 -0.056 RESID 3 (V): H 8.569 8.569 8.400 0.169 RESID 4 (E): N 120.310 120.310 118.613 1.697 RESID 4 (E): HA 4.008 4.008 4.296 -0.288 RESID 4 (E): C 180.515 180.515 178.911 1.604 RESID 4 (E): CA 58.963 58.963 57.945 1.018 RESID 4 (E): CB 28.479 28.479 29.409 -0.930 RESID 4 (E): H 8.083 8.083 8.999 -0.916 RESID 5 (K): N 121.058 121.058 120.352 0.706 RESID 5 (K): HA 3.899 3.899 4.104 -0.205 RESID 5 (K): C 180.515 180.515 178.904 1.611 RESID 5 (K): CA 59.459 59.459 59.003 0.456 RESID 5 (K): CB 32.454 32.454 32.213 0.241 RESID 5 (K): H 8.096 8.096 8.490 -0.394 RESID 6 (G): N 107.193 107.193 106.281 0.912 RESID 6 (G): C 174.012 174.012 175.748 -1.736 RESID 6 (G): CA 46.479 46.479 46.432 0.047 RESID 6 (G): H 8.709 8.709 7.945 0.764 RESID 7 (K): N 124.124 124.124 120.986 3.138 RESID 7 (K): HA 2.160 2.160 3.063 -0.903 RESID 7 (K): C 177.457 177.457 178.464 -1.007 RESID 7 (K): CA 59.052 59.052 59.739 -0.687 RESID 7 (K): CB 32.105 32.105 31.852 0.253 RESID 7 (K): H 8.039 8.039 7.746 0.293 RESID 8 (K): N 116.732 116.732 117.789 -1.057 RESID 8 (K): HA 3.815 3.815 4.063 -0.248 RESID 8 (K): C 179.228 179.228 179.047 0.181 RESID 8 (K): CA 59.322 59.322 58.733 0.589 RESID 8 (K): CB 31.815 31.815 31.863 -0.048 RESID 8 (K): H 6.958 6.958 7.558 -0.600 RESID 9 (I): N 119.269 119.269 119.759 -0.490 RESID 9 (I): HA 3.719 3.719 3.977 -0.258 RESID 9 (I): C 177.006 177.006 177.876 -0.870 RESID 9 (I): CA 65.105 65.105 62.098 3.007 RESID 9 (I): CB 37.562 37.562 37.032 0.530 RESID 9 (I): H 7.681 7.681 7.488 0.193 RESID 10 (F): N 120.908 120.908 121.938 -1.030 RESID 10 (F): HA 3.973 3.973 4.328 -0.355 RESID 10 (F): C 178.820 178.820 178.057 0.763 RESID 10 (F): CA 62.164 62.164 62.225 -0.061 RESID 10 (F): CB 39.377 39.377 39.539 -0.162 RESID 10 (F): H 8.635 8.635 7.809 0.826 RESID 11 (I): N 121.053 121.053 117.397 3.656 RESID 11 (I): HA 3.316 3.316 3.864 -0.548 RESID 11 (I): C 178.867 178.867 177.412 1.455 RESID 11 (I): CA 65.622 65.622 64.256 1.366 RESID 11 (I): CB 37.617 37.617 38.026 -0.409 RESID 11 (I): H 8.834 8.834 8.359 0.475 RESID 12 (M): N 117.328 117.328 117.994 -0.666 RESID 12 (M): HA 4.219 4.219 4.276 -0.057 RESID 12 (M): C 177.972 177.972 177.304 0.668 RESID 12 (M): CA 58.560 58.560 58.019 0.541 RESID 12 (M): CB 33.675 33.675 33.487 0.188 RESID 12 (M): H 8.047 8.047 7.554 0.493 RESID 13 (K): N 113.452 113.452 115.387 -1.935 RESID 13 (K): HA 4.935 4.935 4.490 0.445 RESID 13 (K): C 177.353 177.353 177.331 0.022 RESID 13 (K): CA 57.260 57.260 58.080 -0.820 RESID 13 (K): CB 35.199 35.199 35.048 0.151 RESID 13 (K): H 9.016 9.016 8.111 0.905 RESID 14 (C): N 115.390 115.390 117.965 -2.575 RESID 14 (C): HA 5.296 5.296 4.511 0.785 RESID 14 (C): C 177.723 177.723 176.030 1.693 RESID 14 (C): CA 54.119 54.119 59.789 -5.670 RESID 14 (C): CB 36.784 36.784 28.692 8.092 RESID 14 (C): H 8.130 8.130 8.313 -0.183 RESID 15 (S): N 114.347 114.347 118.127 -3.780 RESID 15 (S): HA 3.768 3.768 4.082 -0.314 RESID 15 (S): C 174.272 174.272 175.665 -1.393 RESID 15 (S): CA 60.587 60.587 61.429 -0.842 RESID 15 (S): CB 62.483 62.483 63.035 -0.552 RESID 15 (S): H 7.297 7.297 8.047 -0.750 RESID 16 (Q): N 120.608 120.608 118.724 1.884 RESID 16 (Q): HA 3.909 3.909 4.132 -0.223 RESID 16 (Q): C 176.559 176.559 176.515 0.044 RESID 16 (Q): CA 57.938 57.938 58.111 -0.173 RESID 16 (Q): CB 27.900 27.900 28.972 -1.072 RESID 16 (Q): H 8.879 8.879 8.423 0.456 RESID 17 (C): N 112.857 112.857 114.085 -1.228 RESID 17 (C): HA 4.084 4.084 4.721 -0.637 RESID 17 (C): C 171.419 171.419 175.152 -3.733 RESID 17 (C): CA 53.967 53.967 59.157 -5.190 RESID 17 (C): CB 38.172 38.172 29.631 8.541 RESID 17 (C): H 6.805 6.805 7.901 -1.096 RESID 18 (H): N 113.603 113.603 119.223 -5.620 RESID 18 (H): HA 3.622 3.622 4.999 -1.377 RESID 18 (H): CA 53.514 53.514 56.927 -3.413 RESID 18 (H): CB 31.916 31.916 31.246 0.670 RESID 18 (H): H 6.223 6.223 8.202 -1.979 RESID 19 (T): N 109.280 109.280 112.394 -3.114 RESID 19 (T): HA 4.413 4.413 4.957 -0.544 RESID 19 (T): C 174.026 174.026 173.506 0.520 RESID 19 (T): CA 58.557 58.557 61.676 -3.119 RESID 19 (T): CB 71.176 71.176 71.813 -0.637 RESID 19 (T): H 7.636 7.636 8.311 -0.675 RESID 20 (V): N 110.620 110.620 115.665 -5.045 RESID 20 (V): HA 3.765 3.765 4.719 -0.954 RESID 20 (V): C 173.470 173.470 174.171 -0.701 RESID 20 (V): CA 60.794 60.794 60.342 0.452 RESID 20 (V): CB 33.427 33.427 31.799 1.628 RESID 20 (V): H 7.675 7.675 8.459 -0.784 RESID 21 (E): HA 4.134 4.134 4.620 -0.486 RESID 21 (E): C 177.538 177.538 176.347 1.191 RESID 21 (E): CA 56.452 56.452 54.289 2.163 RESID 21 (E): CB 29.646 29.646 33.401 -3.755 RESID 22 (K): N 126.123 126.123 127.714 -1.591 RESID 22 (K): HA 3.052 3.052 4.171 -1.119 RESID 22 (K): C 177.538 177.538 177.956 -0.418 RESID 22 (K): CA 57.749 57.749 57.737 0.012 RESID 22 (K): CB 30.941 30.941 32.160 -1.219 RESID 22 (K): H 8.717 8.717 8.822 -0.105 RESID 23 (G): N 117.177 117.177 113.850 3.327 RESID 23 (G): C 174.531 174.531 173.982 0.549 RESID 23 (G): CA 44.906 44.906 44.912 -0.006 RESID 23 (G): H 9.078 9.078 8.961 0.117 RESID 24 (G): N 107.042 107.042 106.240 0.802 RESID 24 (G): C 172.234 172.234 173.549 -1.315 RESID 24 (G): CA 44.146 44.146 44.733 -0.587 RESID 24 (G): H 7.730 7.730 7.845 -0.115 RESID 25 (K): N 118.452 118.452 123.415 -4.963 RESID 25 (K): HA 3.833 3.833 4.415 -0.582 RESID 25 (K): C 178.209 178.209 175.476 2.733 RESID 25 (K): CA 55.712 55.712 54.828 0.884 RESID 25 (K): CB 32.861 32.861 36.515 -3.654 RESID 25 (K): H 8.222 8.222 8.319 -0.097 RESID 26 (H): N 122.465 122.465 119.603 2.862 RESID 26 (H): HA 4.192 4.192 4.708 -0.516 RESID 26 (H): C 175.081 175.081 174.570 0.511 RESID 26 (H): CA 55.813 55.813 55.411 0.402 RESID 26 (H): CB 30.173 30.173 29.651 0.522 RESID 26 (H): H 8.545 8.545 7.697 0.848 RESID 27 (K): N 126.571 126.571 123.444 3.127 RESID 27 (K): HA 4.370 4.370 4.447 -0.076 RESID 27 (K): C 175.781 175.781 176.272 -0.491 RESID 27 (K): CA 55.066 55.066 55.673 -0.607 RESID 27 (K): CB 30.731 30.731 33.157 -2.426 RESID 27 (K): H 7.439 7.439 7.986 -0.547 RESID 28 (T): HA 4.017 4.017 4.137 -0.120 RESID 28 (T): C 174.931 174.931 174.908 0.023 RESID 28 (T): CA 67.083 67.083 64.229 2.854 RESID 28 (T): CB 69.766 69.766 68.850 0.916 RESID 29 (G): N 106.150 106.150 107.543 -1.393 RESID 29 (G): C 169.328 169.328 171.351 -2.023 RESID 29 (G): CA 40.882 40.882 43.110 -2.228 RESID 29 (G): H 7.548 7.548 7.267 0.281 RESID 30 (P): HA 3.590 3.590 4.641 -1.051 RESID 30 (P): CA 60.269 60.269 62.590 -2.321 RESID 30 (P): CB 31.020 31.020 33.121 -2.101 RESID 31 (N): HA 4.023 4.023 4.537 -0.514 RESID 31 (N): C 176.303 176.303 176.165 0.138 RESID 31 (N): CA 54.344 54.344 53.921 0.423 RESID 31 (N): CB 39.785 39.785 38.004 1.781 RESID 31 (N): H 10.198 10.198 8.539 1.659 RESID 32 (L): N 121.653 121.653 115.237 6.416 RESID 32 (L): HA 3.867 3.867 3.889 -0.022 RESID 32 (L): C 174.533 174.533 175.112 -0.579 RESID 32 (L): CA 53.287 53.287 55.909 -2.622 RESID 32 (L): CB 42.520 42.520 41.052 1.468 RESID 32 (L): H 7.889 7.889 7.882 0.007 RESID 33 (H): N 119.860 119.860 116.515 3.345 RESID 33 (H): HA 3.707 3.707 4.351 -0.644 RESID 33 (H): C 176.992 176.992 176.234 0.758 RESID 33 (H): CA 60.491 60.491 56.431 4.060 RESID 33 (H): CB 28.223 28.223 29.868 -1.645 RESID 33 (H): H 7.445 7.445 7.517 -0.072 RESID 34 (G): N 114.645 114.645 111.594 3.051 RESID 34 (G): C 174.473 174.473 174.683 -0.210 RESID 34 (G): CA 45.713 45.713 46.273 -0.560 RESID 34 (G): H 8.763 8.763 8.745 0.018 RESID 35 (L): N 117.774 117.774 119.289 -1.515 RESID 35 (L): HA 3.527 3.527 4.115 -0.588 RESID 35 (L): C 176.507 176.507 176.473 0.034 RESID 35 (L): CA 57.459 57.459 57.516 -0.057 RESID 35 (L): CB 43.808 43.808 42.653 1.155 RESID 35 (L): H 7.010 7.010 7.452 -0.442 RESID 36 (F): N 113.600 113.600 116.938 -3.338 RESID 36 (F): HA 3.848 3.848 4.632 -0.784 RESID 36 (F): C 176.553 176.553 177.023 -0.470 RESID 36 (F): CA 59.702 59.702 59.617 0.085 RESID 36 (F): CB 36.223 36.223 38.867 -2.644 RESID 36 (F): H 8.694 8.694 7.952 0.742 RESID 37 (G): N 112.857 112.857 113.193 -0.336 RESID 37 (G): C 173.382 173.382 173.233 0.149 RESID 37 (G): CA 44.455 44.455 45.146 -0.691 RESID 37 (G): H 8.839 8.839 9.052 -0.213 RESID 38 (R): N 124.035 124.035 118.376 5.659 RESID 38 (R): HA 4.449 4.449 4.733 -0.284 RESID 38 (R): C 174.415 174.415 174.480 -0.065 RESID 38 (R): CA 55.764 55.764 54.112 1.652 RESID 38 (R): CB 32.411 32.411 32.848 -0.437 RESID 38 (R): H 8.215 8.215 7.582 0.633 RESID 39 (K): N 123.290 123.290 121.470 1.820 RESID 39 (K): HA 4.847 4.847 4.208 0.639 RESID 39 (K): C 172.219 172.219 176.584 -4.365 RESID 39 (K): CA 55.199 55.199 55.692 -0.493 RESID 39 (K): CB 33.682 33.682 33.708 -0.026 RESID 39 (K): H 8.147 8.147 8.499 -0.352 RESID 40 (T): N 113.158 113.158 114.448 -1.290 RESID 40 (T): HA 4.463 4.463 4.542 -0.079 RESID 40 (T): C 175.638 175.638 174.819 0.819 RESID 40 (T): CA 61.920 61.920 60.647 1.273 RESID 40 (T): CB 68.539 68.539 70.403 -1.864 RESID 40 (T): H 7.804 7.804 8.169 -0.365 RESID 41 (G): N 111.811 111.811 107.250 4.561 RESID 41 (G): C 174.720 174.720 174.529 0.191 RESID 41 (G): CA 46.409 46.409 46.528 -0.119 RESID 41 (G): H 9.040 9.040 8.220 0.820 RESID 42 (Q): N 117.180 117.180 114.841 2.339 RESID 42 (Q): HA 4.354 4.354 4.535 -0.181 RESID 42 (Q): C 175.152 175.152 174.793 0.359 RESID 42 (Q): CA 54.615 54.615 55.205 -0.590 RESID 42 (Q): CB 28.977 28.977 30.847 -1.870 RESID 42 (Q): H 8.084 8.084 8.135 -0.051 RESID 43 (A): N 125.825 125.825 125.107 0.718 RESID 43 (A): HA 4.536 4.536 4.869 -0.333 RESID 43 (A): C 175.308 175.308 175.542 -0.234 RESID 43 (A): CA 49.991 49.991 49.550 0.441 RESID 43 (A): CB 18.488 18.488 19.541 -1.053 RESID 43 (A): H 8.063 8.063 8.073 -0.010 RESID 44 (P): HA 4.356 4.356 4.276 0.080 RESID 44 (P): C 178.294 178.294 177.405 0.889 RESID 44 (P): CA 63.456 63.456 64.310 -0.854 RESID 44 (P): CB 31.514 31.514 32.123 -0.609 RESID 45 (G): N 112.024 112.024 106.940 5.084 RESID 45 (G): C 173.301 173.301 173.466 -0.165 RESID 45 (G): CA 45.350 45.350 44.855 0.495 RESID 45 (G): H 8.831 8.831 8.374 0.457 RESID 46 (Y): N 120.307 120.307 120.143 0.164 RESID 46 (Y): HA 4.192 4.192 4.757 -0.565 RESID 46 (Y): C 174.910 174.910 174.876 0.034 RESID 46 (Y): CA 57.515 57.515 56.863 0.652 RESID 46 (Y): CB 39.539 39.539 39.954 -0.415 RESID 46 (Y): H 7.661 7.661 7.454 0.207 RESID 50 (A): N 125.381 125.381 129.219 -3.838 RESID 50 (A): HA 4.166 4.166 4.612 -0.446 RESID 50 (A): C 178.430 178.430 178.415 0.015 RESID 50 (A): CA 53.813 53.813 53.325 0.488 RESID 50 (A): CB 17.942 17.942 19.271 -1.329 RESID 50 (A): H 8.507 8.507 8.593 -0.086 RESID 51 (A): HA 3.993 3.993 3.937 0.056 RESID 51 (A): C 178.634 178.634 179.430 -0.796 RESID 51 (A): CA 53.932 53.932 55.118 -1.186 RESID 51 (A): CB 18.249 18.249 18.355 -0.106 RESID 52 (N): N 117.178 117.178 115.370 1.808 RESID 52 (N): HA 4.329 4.329 4.507 -0.178 RESID 52 (N): C 176.255 176.255 176.932 -0.677 RESID 52 (N): CA 55.769 55.769 55.760 0.009 RESID 52 (N): CB 39.253 39.253 38.325 0.928 RESID 52 (N): H 8.286 8.286 8.030 0.256 RESID 53 (K): N 120.164 120.164 118.490 1.674 RESID 53 (K): HA 3.728 3.728 4.129 -0.401 RESID 53 (K): C 177.676 177.676 177.016 0.660 RESID 53 (K): CA 58.402 58.402 58.571 -0.169 RESID 53 (K): CB 32.296 32.296 32.623 -0.327 RESID 53 (K): H 8.152 8.152 7.360 0.792 RESID 54 (N): N 116.286 116.286 115.327 0.959 RESID 54 (N): HA 4.389 4.389 4.740 -0.351 RESID 54 (N): C 175.501 175.501 175.525 -0.024 RESID 54 (N): CA 53.488 53.488 54.128 -0.640 RESID 54 (N): CB 38.101 38.101 40.808 -2.707 RESID 54 (N): H 8.553 8.553 7.939 0.614 RESID 55 (K): N 121.354 121.354 120.790 0.564 RESID 55 (K): HA 4.032 4.032 4.359 -0.327 RESID 55 (K): C 177.422 177.422 176.152 1.270 RESID 55 (K): CA 56.818 56.818 55.158 1.660 RESID 55 (K): CB 31.536 31.536 33.134 -1.598 RESID 55 (K): H 7.634 7.634 7.995 -0.361 RESID 56 (G): CA 46.052 46.052 44.521 1.531 RESID 57 (I): HA 4.042 4.042 4.508 -0.466 RESID 57 (I): C 173.923 173.923 176.812 -2.889 RESID 57 (I): CA 58.621 58.621 59.567 -0.946 RESID 57 (I): CB 38.366 38.366 39.456 -1.090 RESID 58 (I): N 121.053 121.053 115.084 5.969 RESID 58 (I): HA 4.082 4.082 3.732 0.350 RESID 58 (I): C 177.495 177.495 175.775 1.720 RESID 58 (I): CA 58.867 58.867 62.125 -3.258 RESID 58 (I): CB 38.504 38.504 38.139 0.365 RESID 58 (I): H 7.988 7.988 7.995 -0.007 RESID 59 (W): N 130.896 130.896 121.081 9.815 RESID 59 (W): HA 4.829 4.829 4.595 0.234 RESID 59 (W): C 175.793 175.793 176.058 -0.265 RESID 59 (W): CA 57.229 57.229 56.671 0.558 RESID 59 (W): CB 29.908 29.908 29.067 0.841 RESID 59 (W): H 8.931 8.931 8.233 0.698 RESID 60 (G): N 111.218 111.218 109.716 1.502 RESID 60 (G): C 171.636 171.636 173.369 -1.733 RESID 60 (G): CA 44.214 44.214 45.210 -0.996 RESID 60 (G): H 7.839 7.839 8.541 -0.702 RESID 61 (E): N 120.606 120.606 118.615 1.991 RESID 61 (E): HA 3.858 3.858 4.243 -0.385 RESID 61 (E): C 177.011 177.011 176.920 0.091 RESID 61 (E): CA 62.088 62.088 58.738 3.350 RESID 61 (E): CB 29.364 29.364 29.834 -0.470 RESID 61 (E): H 9.619 9.619 8.831 0.788 RESID 62 (D): N 114.943 114.943 116.944 -2.001 RESID 62 (D): HA 4.334 4.334 4.571 -0.237 RESID 62 (D): C 179.228 179.228 177.495 1.733 RESID 62 (D): CA 57.208 57.208 56.497 0.711 RESID 62 (D): CB 39.477 39.477 41.066 -1.589 RESID 62 (D): H 8.396 8.396 8.213 0.183 RESID 63 (T): N 112.857 112.857 112.635 0.222 RESID 63 (T): HA 4.116 4.116 3.942 0.174 RESID 63 (T): C 177.971 177.971 176.046 1.925 RESID 63 (T): CA 63.601 63.601 64.637 -1.036 RESID 63 (T): CB 68.918 68.918 68.451 0.467 RESID 63 (T): H 8.246 8.246 7.686 0.560 RESID 64 (L): N 121.355 121.355 122.729 -1.374 RESID 64 (L): HA 4.233 4.233 4.093 0.140 RESID 64 (L): C 178.628 178.628 178.832 -0.204 RESID 64 (L): CA 58.314 58.314 58.056 0.258 RESID 64 (L): CB 42.355 42.355 41.360 0.995 RESID 64 (L): H 8.809 8.809 8.215 0.594 RESID 65 (M): N 118.519 118.519 118.365 0.154 RESID 65 (M): HA 3.896 3.896 4.127 -0.231 RESID 65 (M): C 177.782 177.782 177.694 0.088 RESID 65 (M): CA 57.910 57.910 59.264 -1.355 RESID 65 (M): CB 31.019 31.019 32.495 -1.476 RESID 65 (M): H 7.934 7.934 8.196 -0.262 RESID 66 (E): N 117.027 117.027 119.457 -2.430 RESID 66 (E): HA 3.958 3.958 4.076 -0.118 RESID 66 (E): C 178.928 178.928 178.655 0.273 RESID 66 (E): CA 58.103 58.103 58.881 -0.778 RESID 66 (E): CB 29.676 29.676 29.044 0.632 RESID 66 (E): H 6.795 6.795 7.875 -1.080 RESID 67 (Y): N 120.608 120.608 122.032 -1.424 RESID 67 (Y): HA 3.501 3.501 4.345 -0.844 RESID 67 (Y): C 176.312 176.312 177.457 -1.145 RESID 67 (Y): CA 59.911 59.911 61.374 -1.463 RESID 67 (Y): CB 40.118 40.118 38.897 1.221 RESID 67 (Y): H 8.170 8.170 8.152 0.018 RESID 68 (L): N 109.278 109.278 116.817 -7.539 RESID 68 (L): HA 2.986 2.986 4.110 -1.124 RESID 68 (L): C 176.652 176.652 178.260 -1.608 RESID 68 (L): CA 55.211 55.211 56.494 -1.283 RESID 68 (L): CB 41.188 41.188 41.650 -0.462 RESID 68 (L): H 8.108 8.108 8.429 -0.321 RESID 69 (E): N 119.118 119.118 120.567 -1.449 RESID 69 (E): HA 3.860 3.860 4.211 -0.351 RESID 69 (E): C 176.033 176.033 176.228 -0.195 RESID 69 (E): CA 58.526 58.526 58.674 -0.148 RESID 69 (E): CB 29.549 29.549 30.721 -1.172 RESID 69 (E): H 6.783 6.783 7.853 -1.070 RESID 70 (N): N 105.553 105.553 113.159 -7.606 RESID 70 (N): HA 4.131 4.131 5.416 -1.285 RESID 70 (N): C 172.247 172.247 173.356 -1.109 RESID 70 (N): CA 51.365 51.365 51.775 -0.410 RESID 70 (N): CB 36.797 36.797 38.629 -1.832 RESID 70 (N): H 6.092 6.092 7.751 -1.659 RESID 71 (P): HA 3.517 3.517 4.171 -0.654 RESID 71 (P): C 176.414 176.414 177.657 -1.243 RESID 71 (P): CA 65.672 65.672 65.229 0.443 RESID 71 (P): CB 29.935 29.935 31.589 -1.654 RESID 72 (K): N 113.454 113.454 115.921 -2.467 RESID 72 (K): HA 3.715 3.715 4.499 -0.784 RESID 72 (K): C 177.234 177.234 178.611 -1.377 RESID 72 (K): CA 57.046 57.046 57.767 -0.720 RESID 72 (K): CB 31.565 31.565 30.684 0.881 RESID 72 (K): H 7.457 7.457 8.564 -1.107 RESID 73 (K): N 118.522 118.522 120.347 -1.825 RESID 73 (K): HA 3.790 3.790 4.237 -0.447 RESID 73 (K): C 176.890 176.890 177.620 -0.730 RESID 73 (K): CA 57.407 57.407 58.568 -1.161 RESID 73 (K): CB 32.899 32.899 32.603 0.296 RESID 73 (K): H 6.855 6.855 7.829 -0.974 RESID 74 (Y): N 118.674 118.674 118.552 0.122 RESID 74 (Y): HA 4.231 4.231 4.449 -0.218 RESID 74 (Y): C 175.794 175.794 175.327 0.467 RESID 74 (Y): CA 60.721 60.721 60.112 0.609 RESID 74 (Y): CB 39.536 39.536 40.053 -0.518 RESID 74 (Y): H 7.219 7.219 7.694 -0.475 RESID 75 (I): N 114.346 114.346 116.694 -2.348 RESID 75 (I): HA 4.067 4.067 4.639 -0.572 RESID 75 (I): C 179.773 179.773 173.769 6.004 RESID 75 (I): CA 58.474 58.474 57.035 1.439 RESID 75 (I): CB 37.615 37.615 39.562 -1.947 RESID 75 (I): H 8.189 8.189 8.287 -0.098 RESID 76 (P): HA 4.477 4.477 4.824 -0.347 RESID 76 (P): C 178.583 178.583 176.521 2.062 RESID 76 (P): CA 64.021 64.021 63.513 0.508 RESID 76 (P): CB 31.137 31.137 32.244 -1.107 RESID 77 (G): N 108.831 108.831 107.559 1.272 RESID 77 (G): C 174.866 174.866 172.931 1.935 RESID 77 (G): CA 44.314 44.314 44.921 -0.607 RESID 77 (G): H 8.563 8.563 7.662 0.901 RESID 78 (T): N 115.541 115.541 114.652 0.889 RESID 78 (T): HA 4.226 4.226 4.557 -0.331 RESID 78 (T): C 173.114 173.114 174.291 -1.177 RESID 78 (T): CA 61.759 61.759 60.938 0.821 RESID 78 (T): CB 67.910 67.910 70.703 -2.793 RESID 78 (T): H 7.922 7.922 7.851 0.071 RESID 79 (K): HA 4.381 4.381 4.467 -0.086 RESID 79 (K): C 175.845 175.845 176.722 -0.877 RESID 79 (K): CA 55.526 55.526 55.660 -0.134 RESID 79 (K): CB 32.303 32.303 32.540 -0.237 RESID 80 (M): N 123.515 123.515 122.513 1.002 RESID 80 (M): HA 2.934 2.934 4.379 -1.445 RESID 80 (M): C 171.833 171.833 175.009 -3.176 RESID 80 (M): CA 55.863 55.863 55.047 0.816 RESID 80 (M): CB 27.552 27.552 31.714 -4.162 RESID 80 (M): H 7.384 7.384 7.773 -0.389 RESID 81 (I): N 130.146 130.146 128.640 1.506 RESID 81 (I): HA 3.485 3.485 4.223 -0.739 RESID 81 (I): C 173.220 173.220 175.516 -2.296 RESID 81 (I): CA 59.285 59.285 60.542 -1.257 RESID 81 (I): CB 34.612 34.612 35.540 -0.928 RESID 81 (I): H 7.856 7.856 8.253 -0.397 RESID 82 (F): N 123.143 123.143 127.978 -4.835 RESID 82 (F): HA 4.327 4.327 4.770 -0.443 RESID 82 (F): C 174.333 174.333 173.871 0.462 RESID 82 (F): CA 56.578 56.578 57.213 -0.635 RESID 82 (F): CB 40.644 40.644 43.005 -2.361 RESID 82 (F): H 6.529 6.529 7.860 -1.331 RESID 83 (V): N 125.079 125.079 124.351 0.728 RESID 83 (V): HA 3.286 3.286 4.017 -0.731 RESID 83 (V): C 174.444 174.444 175.713 -1.269 RESID 83 (V): CA 64.273 64.273 62.686 1.587 RESID 83 (V): CB 31.352 31.352 32.144 -0.792 RESID 83 (V): H 7.739 7.739 7.944 -0.204 RESID 84 (G): C 172.113 172.113 172.968 -0.855 RESID 84 (G): CA 42.836 42.836 44.657 -1.821 RESID 85 (I): N 120.758 120.758 121.473 -0.715 RESID 85 (I): HA 4.136 4.136 4.476 -0.340 RESID 85 (I): C 175.103 175.103 175.792 -0.689 RESID 85 (I): CA 59.390 59.390 60.654 -1.264 RESID 85 (I): CB 39.528 39.528 39.435 0.093 RESID 85 (I): H 8.327 8.327 8.835 -0.508 RESID 86 (K): N 127.466 127.466 128.052 -0.586 RESID 86 (K): HA 3.972 3.972 4.220 -0.248 RESID 86 (K): C 178.442 178.442 176.989 1.453 RESID 86 (K): CA 58.619 58.619 57.452 1.167 RESID 86 (K): CB 32.343 32.343 33.004 -0.661 RESID 86 (K): H 8.518 8.518 8.753 -0.235 RESID 87 (K): N 120.309 120.309 121.064 -0.755 RESID 87 (K): HA 4.247 4.247 4.260 -0.013 RESID 87 (K): C 177.569 177.569 177.769 -0.200 RESID 87 (K): CA 56.865 56.865 56.338 0.527 RESID 87 (K): CB 32.531 32.531 32.917 -0.386 RESID 87 (K): H 8.368 8.368 8.282 0.086 RESID 88 (K): N 129.999 129.999 124.709 5.290 RESID 88 (K): HA 3.562 3.562 4.030 -0.468 RESID 88 (K): C 177.664 177.664 178.669 -1.005 RESID 88 (K): CA 60.314 60.314 59.414 0.900 RESID 88 (K): CB 32.083 32.083 32.612 -0.529 RESID 88 (K): H 9.151 9.151 8.847 0.304 RESID 89 (E): N 117.925 117.925 119.687 -1.762 RESID 89 (E): HA 3.899 3.899 4.023 -0.124 RESID 89 (E): C 177.911 177.911 178.415 -0.504 RESID 89 (E): CA 59.760 59.760 59.384 0.376 RESID 89 (E): CB 28.814 28.814 29.385 -0.571 RESID 89 (E): H 9.462 9.462 8.664 0.798 RESID 90 (E): N 116.437 116.437 118.360 -1.923 RESID 90 (E): HA 4.198 4.198 4.029 0.169 RESID 90 (E): C 178.730 178.730 179.275 -0.545 RESID 90 (E): CA 58.277 58.277 59.666 -1.389 RESID 90 (E): CB 29.990 29.990 29.419 0.571 RESID 90 (E): H 6.347 6.347 8.583 -2.236 RESID 91 (R): N 117.405 117.405 118.021 -0.616 RESID 91 (R): HA 3.740 3.740 4.060 -0.320 RESID 91 (R): C 177.430 177.430 178.463 -1.033 RESID 91 (R): CA 61.182 61.182 59.591 1.591 RESID 91 (R): CB 31.106 31.106 29.997 1.109 RESID 91 (R): H 7.423 7.423 7.815 -0.392 RESID 92 (A): N 120.161 120.161 121.757 -1.596 RESID 92 (A): HA 3.970 3.970 4.215 -0.245 RESID 92 (A): C 181.044 181.044 179.313 1.731 RESID 92 (A): CA 55.281 55.281 54.670 0.611 RESID 92 (A): CB 17.539 17.539 18.575 -1.036 RESID 92 (A): H 8.668 8.668 7.673 0.995 RESID 93 (D): N 122.101 122.101 120.497 1.604 RESID 93 (D): HA 4.208 4.208 4.503 -0.295 RESID 93 (D): C 177.634 177.634 178.357 -0.723 RESID 93 (D): CA 58.147 58.147 57.617 0.530 RESID 93 (D): CB 39.552 39.552 40.886 -1.334 RESID 93 (D): H 8.153 8.153 7.880 0.273 RESID 94 (L): N 121.208 121.208 122.675 -1.467 RESID 94 (L): HA 4.205 4.205 4.124 0.081 RESID 94 (L): C 178.395 178.395 178.848 -0.453 RESID 94 (L): CA 58.295 58.295 58.289 0.006 RESID 94 (L): CB 41.711 41.711 42.237 -0.526 RESID 94 (L): H 8.183 8.183 8.498 -0.315 RESID 95 (I): N 120.159 120.159 118.262 1.897 RESID 95 (I): HA 3.609 3.609 3.699 -0.090 RESID 95 (I): C 176.351 176.351 177.565 -1.214 RESID 95 (I): CA 66.222 66.222 65.443 0.779 RESID 95 (I): CB 37.668 37.668 37.678 -0.011 RESID 95 (I): H 8.974 8.974 8.448 0.526 RESID 96 (A): N 123.001 123.001 122.597 0.404 RESID 96 (A): HA 4.026 4.026 3.958 0.068 RESID 96 (A): C 180.700 180.700 179.410 1.290 RESID 96 (A): CA 54.933 54.933 55.030 -0.097 RESID 96 (A): CB 16.970 16.970 17.909 -0.939 RESID 96 (A): H 7.974 7.974 7.523 0.451 RESID 97 (Y): N 118.224 118.224 120.150 -1.926 RESID 97 (Y): HA 4.197 4.197 4.072 0.125 RESID 97 (Y): C 176.278 176.278 177.464 -1.186 RESID 97 (Y): CA 61.456 61.456 59.975 1.481 RESID 97 (Y): CB 36.943 36.943 38.218 -1.275 RESID 97 (Y): H 8.089 8.089 8.446 -0.357 RESID 98 (L): N 119.118 119.118 118.753 0.365 RESID 98 (L): HA 3.334 3.334 3.364 -0.030 RESID 98 (L): C 179.188 179.188 178.748 0.440 RESID 98 (L): CA 57.650 57.650 57.548 0.102 RESID 98 (L): CB 41.645 41.645 41.169 0.476 RESID 98 (L): H 8.982 8.982 8.611 0.371 RESID 99 (K): N 123.889 123.889 119.309 4.580 RESID 99 (K): HA 2.549 2.549 3.446 -0.897 RESID 99 (K): C 176.653 176.653 178.082 -1.429 RESID 99 (K): CA 59.190 59.190 58.808 0.382 RESID 99 (K): CB 31.869 31.869 31.788 0.081 RESID 99 (K): H 8.945 8.945 7.960 0.985 RESID 100 (K): N 116.726 116.726 118.159 -1.433 RESID 100 (K): HA 3.976 3.976 4.058 -0.082 RESID 100 (K): C 178.363 178.363 177.087 1.276 RESID 100 (K): CA 57.655 57.655 57.957 -0.302 RESID 100 (K): CB 33.175 33.175 32.651 0.524 RESID 100 (K): H 6.724 6.724 7.449 -0.725 RESID 101 (A): N 119.416 119.416 117.166 2.250 RESID 101 (A): HA 3.795 3.795 4.432 -0.637 RESID 101 (A): C 179.576 179.576 179.812 -0.236 RESID 101 (A): CA 54.401 54.401 53.897 0.504 RESID 101 (A): CB 18.353 18.353 19.013 -0.660 RESID 101 (A): H 8.539 8.539 7.796 0.743 RESID 102 (T): N 101.974 101.974 111.743 -9.769 RESID 102 (T): HA 4.157 4.157 3.924 0.233 RESID 102 (T): C 172.872 172.872 175.254 -2.382 RESID 102 (T): CA 61.954 61.954 64.438 -2.484 RESID 102 (T): CB 69.403 69.403 68.597 0.806 RESID 102 (T): H 7.810 7.810 8.125 -0.315 RESID 103 (N): N 118.372 118.372 117.240 1.132 RESID 103 (N): HA 4.767 4.767 4.740 0.027 RESID 103 (N): C 173.663 173.663 175.459 -1.796 RESID 103 (N): CA 52.469 52.469 52.539 -0.070 RESID 103 (N): CB 41.376 41.376 39.011 2.365 RESID 103 (N): H 6.968 6.968 8.115 -1.147 N HA C CA CB H RESID 3 (V): 5.744 -0.328 0.313 0.563 -0.056 0.169 RESID 4 (E): 1.697 -0.288 1.604 1.018 -0.930 -0.916 RESID 5 (K): 0.706 -0.205 1.611 0.456 0.241 -0.394 RESID 6 (G): 0.912 ----- -1.736 0.047 ----- 0.764 RESID 7 (K): 3.138 -0.903 -1.007 -0.687 0.253 0.293 RESID 8 (K): -1.057 -0.248 0.181 0.589 -0.048 -0.600 RESID 9 (I): -0.490 -0.258 -0.870 3.007 0.530 0.193 RESID 10 (F): -1.030 -0.355 0.763 -0.061 -0.162 0.826 RESID 11 (I): 3.656 -0.548 1.455 1.366 -0.409 0.475 RESID 12 (M): -0.666 -0.057 0.668 0.541 0.188 0.493 RESID 13 (K): -1.935 0.445 0.022 -0.820 0.151 0.905 RESID 14 (C): -2.575 0.785 1.693 -5.670 8.092 -0.183 RESID 15 (S): -3.780 -0.314 -1.393 -0.842 -0.552 -0.750 RESID 16 (Q): 1.884 -0.223 0.044 -0.173 -1.072 0.456 RESID 17 (C): -1.228 -0.637 -3.733 -5.190 8.541 -1.096 RESID 18 (H): -5.620 -1.377 ----- -3.413 0.670 -1.979 RESID 19 (T): -3.114 -0.544 0.520 -3.119 -0.637 -0.675 RESID 20 (V): -5.045 -0.954 -0.701 0.452 1.628 -0.784 RESID 21 (E): ----- -0.486 1.191 2.163 -3.755 ----- RESID 22 (K): -1.591 -1.119 -0.418 0.012 -1.219 -0.105 RESID 23 (G): 3.327 ----- 0.549 -0.006 ----- 0.117 RESID 24 (G): 0.802 ----- -1.315 -0.587 ----- -0.115 RESID 25 (K): -4.963 -0.582 2.733 0.884 -3.654 -0.097 RESID 26 (H): 2.862 -0.516 0.511 0.402 0.522 0.848 RESID 27 (K): 3.127 -0.076 -0.491 -0.607 -2.426 -0.547 RESID 28 (T): ----- -0.120 0.023 2.854 0.916 ----- RESID 29 (G): -1.393 ----- -2.023 -2.228 ----- 0.281 RESID 30 (P): ----- -1.051 ----- -2.321 -2.101 ----- RESID 31 (N): ----- -0.514 0.138 0.423 1.781 1.659 RESID 32 (L): 6.416 -0.022 -0.579 -2.622 1.468 0.007 RESID 33 (H): 3.345 -0.644 0.758 4.060 -1.645 -0.072 RESID 34 (G): 3.051 ----- -0.210 -0.560 ----- 0.018 RESID 35 (L): -1.515 -0.588 0.034 -0.057 1.155 -0.442 RESID 36 (F): -3.338 -0.784 -0.470 0.085 -2.644 0.742 RESID 37 (G): -0.336 ----- 0.149 -0.691 ----- -0.213 RESID 38 (R): 5.659 -0.284 -0.065 1.652 -0.437 0.633 RESID 39 (K): 1.820 0.639 -4.365 -0.493 -0.026 -0.352 RESID 40 (T): -1.290 -0.079 0.819 1.273 -1.864 -0.365 RESID 41 (G): 4.561 ----- 0.191 -0.119 ----- 0.820 RESID 42 (Q): 2.339 -0.181 0.359 -0.590 -1.870 -0.051 RESID 43 (A): 0.718 -0.333 -0.234 0.441 -1.053 -0.010 RESID 44 (P): ----- 0.080 0.889 -0.854 -0.609 ----- RESID 45 (G): 5.084 ----- -0.165 0.495 ----- 0.457 RESID 46 (Y): 0.164 -0.565 0.034 0.652 -0.415 0.207 RESID 50 (A): -3.838 -0.446 0.015 0.488 -1.329 -0.086 RESID 51 (A): ----- 0.056 -0.796 -1.186 -0.106 ----- RESID 52 (N): 1.808 -0.178 -0.677 0.009 0.928 0.256 RESID 53 (K): 1.674 -0.401 0.660 -0.169 -0.327 0.792 RESID 54 (N): 0.959 -0.351 -0.024 -0.640 -2.707 0.614 RESID 55 (K): 0.564 -0.327 1.270 1.660 -1.598 -0.361 RESID 56 (G): ----- ----- ----- 1.531 ----- ----- RESID 57 (I): ----- -0.466 -2.889 -0.946 -1.090 ----- RESID 58 (I): 5.969 0.350 1.720 -3.258 0.365 -0.007 RESID 59 (W): 9.815 0.234 -0.265 0.558 0.841 0.698 RESID 60 (G): 1.502 ----- -1.733 -0.996 ----- -0.702 RESID 61 (E): 1.991 -0.385 0.091 3.350 -0.470 0.788 RESID 62 (D): -2.001 -0.237 1.733 0.711 -1.589 0.183 RESID 63 (T): 0.222 0.174 1.925 -1.036 0.467 0.560 RESID 64 (L): -1.374 0.140 -0.204 0.258 0.995 0.594 RESID 65 (M): 0.154 -0.231 0.088 -1.355 -1.476 -0.262 RESID 66 (E): -2.430 -0.118 0.273 -0.778 0.632 -1.080 RESID 67 (Y): -1.424 -0.844 -1.145 -1.463 1.221 0.018 RESID 68 (L): -7.539 -1.124 -1.608 -1.283 -0.462 -0.321 RESID 69 (E): -1.449 -0.351 -0.195 -0.148 -1.172 -1.070 RESID 70 (N): -7.606 -1.285 -1.109 -0.410 -1.832 -1.659 RESID 71 (P): ----- -0.654 -1.243 0.443 -1.654 ----- RESID 72 (K): -2.467 -0.784 -1.377 -0.720 0.881 -1.107 RESID 73 (K): -1.825 -0.447 -0.730 -1.161 0.296 -0.974 RESID 74 (Y): 0.122 -0.218 0.467 0.609 -0.518 -0.475 RESID 75 (I): -2.348 -0.572 6.004 1.439 -1.947 -0.098 RESID 76 (P): ----- -0.347 2.062 0.508 -1.107 ----- RESID 77 (G): 1.272 ----- 1.935 -0.607 ----- 0.901 RESID 78 (T): 0.889 -0.331 -1.177 0.821 -2.793 0.071 RESID 79 (K): ----- -0.086 -0.877 -0.134 -0.237 ----- RESID 80 (M): 1.002 -1.445 -3.176 0.816 -4.162 -0.389 RESID 81 (I): 1.506 -0.739 -2.296 -1.257 -0.928 -0.397 RESID 82 (F): -4.835 -0.443 0.462 -0.635 -2.361 -1.331 RESID 83 (V): 0.728 -0.731 -1.269 1.587 -0.792 -0.204 RESID 84 (G): ----- ----- -0.855 -1.821 ----- ----- RESID 85 (I): -0.715 -0.340 -0.689 -1.264 0.093 -0.508 RESID 86 (K): -0.586 -0.248 1.453 1.167 -0.661 -0.235 RESID 87 (K): -0.755 -0.013 -0.200 0.527 -0.386 0.086 RESID 88 (K): 5.290 -0.468 -1.005 0.900 -0.529 0.304 RESID 89 (E): -1.762 -0.124 -0.504 0.376 -0.571 0.798 RESID 90 (E): -1.923 0.169 -0.545 -1.389 0.571 -2.236 RESID 91 (R): -0.616 -0.320 -1.033 1.591 1.109 -0.392 RESID 92 (A): -1.596 -0.245 1.731 0.611 -1.036 0.995 RESID 93 (D): 1.604 -0.295 -0.723 0.530 -1.334 0.273 RESID 94 (L): -1.467 0.081 -0.453 0.006 -0.526 -0.315 RESID 95 (I): 1.897 -0.090 -1.214 0.779 -0.011 0.526 RESID 96 (A): 0.404 0.068 1.290 -0.097 -0.939 0.451 RESID 97 (Y): -1.926 0.125 -1.186 1.481 -1.275 -0.357 RESID 98 (L): 0.365 -0.030 0.440 0.102 0.476 0.371 RESID 99 (K): 4.580 -0.897 -1.429 0.382 0.081 0.985 RESID 100 (K): -1.433 -0.082 1.276 -0.302 0.524 -0.725 RESID 101 (A): 2.250 -0.637 -0.236 0.504 -0.660 0.743 RESID 102 (T): -9.769 0.233 -2.382 -2.484 0.806 -0.315 RESID 103 (N): 1.132 0.027 -1.796 -0.070 2.365 -1.147 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 87 Average Difference: -0.114 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.645 ppm Count: 111 Average Difference: 0.319 +/- 0.563 ppm DATA CS_STAT_INFO C RMS: 1.424 ppm Count: 96 Average Difference: 0.154 +/- 1.423 ppm DATA CS_STAT_INFO CA RMS: 1.504 ppm Count: 99 Average Difference: 0.099 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 87 Average Difference: 0.326 +/- 1.825 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 88 Average Difference: 0.046 +/- 0.711 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 117.732 6.959 RESID 2 (D): HA 4.775 4.775 4.931 -0.156 RESID 2 (D): C 175.662 175.662 175.867 -0.205 RESID 2 (D): CA 52.772 52.772 53.029 -0.257 RESID 2 (D): CB 42.313 42.313 43.296 -0.983 RESID 2 (D): H 9.541 9.541 9.129 0.412 RESID 3 (V): N 123.739 123.739 118.630 5.109 RESID 3 (V): HA 3.550 3.550 3.885 -0.335 RESID 3 (V): C 177.302 177.302 177.748 -0.446 RESID 3 (V): CA 65.946 65.946 65.737 0.208 RESID 3 (V): CB 31.965 31.965 32.280 -0.315 RESID 3 (V): H 8.569 8.569 8.363 0.206 RESID 4 (E): N 120.310 120.310 120.060 0.250 RESID 4 (E): HA 4.008 4.008 3.912 0.096 RESID 4 (E): C 180.515 180.515 179.115 1.400 RESID 4 (E): CA 58.963 58.963 59.624 -0.661 RESID 4 (E): CB 28.479 28.479 29.201 -0.722 RESID 4 (E): H 8.083 8.083 8.381 -0.298 RESID 5 (K): N 121.058 121.058 117.881 3.177 RESID 5 (K): HA 3.899 3.899 4.093 -0.194 RESID 5 (K): C 180.515 180.515 179.038 1.477 RESID 5 (K): CA 59.459 59.459 57.950 1.509 RESID 5 (K): CB 32.454 32.454 31.992 0.462 RESID 5 (K): H 8.096 8.096 7.557 0.539 RESID 6 (G): N 107.193 107.193 106.945 0.248 RESID 6 (G): C 174.012 174.012 175.814 -1.802 RESID 6 (G): CA 46.479 46.479 46.483 -0.004 RESID 6 (G): H 8.709 8.709 8.049 0.660 RESID 7 (K): N 124.124 124.124 120.834 3.290 RESID 7 (K): HA 2.160 2.160 3.027 -0.867 RESID 7 (K): C 177.457 177.457 178.512 -1.055 RESID 7 (K): CA 59.052 59.052 59.835 -0.783 RESID 7 (K): CB 32.105 32.105 31.859 0.246 RESID 7 (K): H 8.039 8.039 8.006 0.033 RESID 8 (K): N 116.732 116.732 117.570 -0.838 RESID 8 (K): HA 3.815 3.815 4.087 -0.272 RESID 8 (K): C 179.228 179.228 178.903 0.325 RESID 8 (K): CA 59.322 59.322 58.638 0.684 RESID 8 (K): CB 31.815 31.815 31.744 0.071 RESID 8 (K): H 6.958 6.958 7.791 -0.833 RESID 9 (I): N 119.269 119.269 119.705 -0.436 RESID 9 (I): HA 3.719 3.719 3.971 -0.252 RESID 9 (I): C 177.006 177.006 177.796 -0.790 RESID 9 (I): CA 65.105 65.105 62.274 2.831 RESID 9 (I): CB 37.562 37.562 37.077 0.485 RESID 9 (I): H 7.681 7.681 7.532 0.149 RESID 10 (F): N 120.908 120.908 122.372 -1.464 RESID 10 (F): HA 3.973 3.973 4.350 -0.377 RESID 10 (F): C 178.820 178.820 177.866 0.954 RESID 10 (F): CA 62.164 62.164 61.898 0.266 RESID 10 (F): CB 39.377 39.377 39.482 -0.105 RESID 10 (F): H 8.635 8.635 7.781 0.854 RESID 11 (I): N 121.053 121.053 118.435 2.618 RESID 11 (I): HA 3.316 3.316 3.674 -0.358 RESID 11 (I): C 178.867 178.867 177.711 1.156 RESID 11 (I): CA 65.622 65.622 64.868 0.754 RESID 11 (I): CB 37.617 37.617 37.889 -0.272 RESID 11 (I): H 8.834 8.834 8.483 0.351 RESID 12 (M): N 117.328 117.328 119.696 -2.368 RESID 12 (M): HA 4.219 4.219 4.221 -0.002 RESID 12 (M): C 177.972 177.972 177.512 0.460 RESID 12 (M): CA 58.560 58.560 58.516 0.044 RESID 12 (M): CB 33.675 33.675 33.349 0.326 RESID 12 (M): H 8.047 8.047 7.631 0.416 RESID 13 (K): N 113.452 113.452 114.867 -1.415 RESID 13 (K): HA 4.935 4.935 4.509 0.426 RESID 13 (K): C 177.353 177.353 177.289 0.064 RESID 13 (K): CA 57.260 57.260 56.977 0.283 RESID 13 (K): CB 35.199 35.199 34.469 0.730 RESID 13 (K): H 9.016 9.016 7.889 1.127 RESID 14 (C): N 115.390 115.390 117.769 -2.379 RESID 14 (C): HA 5.296 5.296 4.619 0.677 RESID 14 (C): C 177.723 177.723 175.630 2.093 RESID 14 (C): CA 54.119 54.119 59.592 -5.473 RESID 14 (C): CB 36.784 36.784 28.989 7.795 RESID 14 (C): H 8.130 8.130 8.578 -0.448 RESID 15 (S): N 114.347 114.347 117.607 -3.260 RESID 15 (S): HA 3.768 3.768 4.277 -0.509 RESID 15 (S): C 174.272 174.272 175.762 -1.490 RESID 15 (S): CA 60.587 60.587 61.645 -1.058 RESID 15 (S): CB 62.483 62.483 63.309 -0.826 RESID 15 (S): H 7.297 7.297 8.076 -0.779 RESID 16 (Q): N 120.608 120.608 117.531 3.077 RESID 16 (Q): HA 3.909 3.909 4.237 -0.328 RESID 16 (Q): C 176.559 176.559 176.387 0.172 RESID 16 (Q): CA 57.938 57.938 57.760 0.178 RESID 16 (Q): CB 27.900 27.900 28.496 -0.596 RESID 16 (Q): H 8.879 8.879 8.552 0.327 RESID 17 (C): N 112.857 112.857 114.903 -2.046 RESID 17 (C): HA 4.084 4.084 4.561 -0.477 RESID 17 (C): C 171.419 171.419 174.235 -2.816 RESID 17 (C): CA 53.967 53.967 59.345 -5.378 RESID 17 (C): CB 38.172 38.172 30.134 8.038 RESID 17 (C): H 6.805 6.805 7.685 -0.880 RESID 18 (H): N 113.603 113.603 119.282 -5.679 RESID 18 (H): HA 3.622 3.622 5.415 -1.793 RESID 18 (H): CA 53.514 53.514 55.355 -1.841 RESID 18 (H): CB 31.916 31.916 32.500 -0.584 RESID 18 (H): H 6.223 6.223 8.206 -1.983 RESID 19 (T): N 109.280 109.280 114.102 -4.822 RESID 19 (T): HA 4.413 4.413 4.859 -0.446 RESID 19 (T): C 174.026 174.026 174.475 -0.449 RESID 19 (T): CA 58.557 58.557 62.250 -3.693 RESID 19 (T): CB 71.176 71.176 70.443 0.733 RESID 19 (T): H 7.636 7.636 8.486 -0.850 RESID 20 (V): N 110.620 110.620 123.012 -12.392 RESID 20 (V): HA 3.765 3.765 4.730 -0.965 RESID 20 (V): C 173.470 173.470 175.478 -2.008 RESID 20 (V): CA 60.794 60.794 61.038 -0.244 RESID 20 (V): CB 33.427 33.427 30.378 3.049 RESID 20 (V): H 7.675 7.675 8.835 -1.160 RESID 21 (E): HA 4.134 4.134 4.551 -0.417 RESID 21 (E): C 177.538 177.538 175.538 2.000 RESID 21 (E): CA 56.452 56.452 54.224 2.228 RESID 21 (E): CB 29.646 29.646 32.686 -3.040 RESID 22 (K): N 126.123 126.123 128.003 -1.880 RESID 22 (K): HA 3.052 3.052 3.403 -0.351 RESID 22 (K): C 177.538 177.538 176.196 1.342 RESID 22 (K): CA 57.749 57.749 56.851 0.898 RESID 22 (K): CB 30.941 30.941 30.308 0.633 RESID 22 (K): H 8.717 8.717 8.708 0.009 RESID 23 (G): N 117.177 117.177 112.693 4.484 RESID 23 (G): C 174.531 174.531 173.907 0.624 RESID 23 (G): CA 44.906 44.906 44.599 0.307 RESID 23 (G): H 9.078 9.078 7.981 1.097 RESID 24 (G): N 107.042 107.042 106.987 0.055 RESID 24 (G): C 172.234 172.234 174.253 -2.019 RESID 24 (G): CA 44.146 44.146 45.352 -1.206 RESID 24 (G): H 7.730 7.730 7.704 0.026 RESID 25 (K): N 118.452 118.452 122.902 -4.450 RESID 25 (K): HA 3.833 3.833 4.831 -0.998 RESID 25 (K): C 178.209 178.209 175.949 2.260 RESID 25 (K): CA 55.712 55.712 55.272 0.440 RESID 25 (K): CB 32.861 32.861 35.860 -2.999 RESID 25 (K): H 8.222 8.222 8.085 0.137 RESID 26 (H): N 122.465 122.465 121.423 1.042 RESID 26 (H): HA 4.192 4.192 4.866 -0.674 RESID 26 (H): C 175.081 175.081 175.255 -0.174 RESID 26 (H): CA 55.813 55.813 55.071 0.742 RESID 26 (H): CB 30.173 30.173 29.692 0.481 RESID 26 (H): H 8.545 8.545 8.107 0.438 RESID 27 (K): N 126.571 126.571 123.929 2.642 RESID 27 (K): HA 4.370 4.370 4.556 -0.186 RESID 27 (K): C 175.781 175.781 176.630 -0.849 RESID 27 (K): CA 55.066 55.066 55.585 -0.519 RESID 27 (K): CB 30.731 30.731 33.259 -2.528 RESID 27 (K): H 7.439 7.439 8.385 -0.946 RESID 28 (T): HA 4.017 4.017 4.188 -0.171 RESID 28 (T): C 174.931 174.931 175.381 -0.450 RESID 28 (T): CA 67.083 67.083 64.526 2.557 RESID 28 (T): CB 69.766 69.766 69.031 0.735 RESID 29 (G): N 106.150 106.150 108.879 -2.729 RESID 29 (G): C 169.328 169.328 171.574 -2.246 RESID 29 (G): CA 40.882 40.882 43.271 -2.389 RESID 29 (G): H 7.548 7.548 7.544 0.004 RESID 30 (P): HA 3.590 3.590 4.596 -1.006 RESID 30 (P): CA 60.269 60.269 61.446 -1.177 RESID 30 (P): CB 31.020 31.020 33.819 -2.799 RESID 31 (N): HA 4.023 4.023 4.198 -0.175 RESID 31 (N): C 176.303 176.303 176.645 -0.342 RESID 31 (N): CA 54.344 54.344 55.204 -0.860 RESID 31 (N): CB 39.785 39.785 38.297 1.488 RESID 31 (N): H 10.198 10.198 7.488 2.710 RESID 32 (L): N 121.653 121.653 115.476 6.177 RESID 32 (L): HA 3.867 3.867 3.846 0.021 RESID 32 (L): C 174.533 174.533 175.108 -0.575 RESID 32 (L): CA 53.287 53.287 55.647 -2.360 RESID 32 (L): CB 42.520 42.520 41.343 1.177 RESID 32 (L): H 7.889 7.889 7.930 -0.041 RESID 33 (H): N 119.860 119.860 117.463 2.397 RESID 33 (H): HA 3.707 3.707 4.285 -0.578 RESID 33 (H): C 176.992 176.992 175.566 1.426 RESID 33 (H): CA 60.491 60.491 57.872 2.619 RESID 33 (H): CB 28.223 28.223 30.118 -1.895 RESID 33 (H): H 7.445 7.445 7.829 -0.384 RESID 34 (G): N 114.645 114.645 114.937 -0.292 RESID 34 (G): C 174.473 174.473 174.069 0.404 RESID 34 (G): CA 45.713 45.713 45.824 -0.111 RESID 34 (G): H 8.763 8.763 8.134 0.629 RESID 35 (L): N 117.774 117.774 119.509 -1.735 RESID 35 (L): HA 3.527 3.527 4.057 -0.530 RESID 35 (L): C 176.507 176.507 176.323 0.184 RESID 35 (L): CA 57.459 57.459 57.187 0.272 RESID 35 (L): CB 43.808 43.808 42.289 1.519 RESID 35 (L): H 7.010 7.010 7.373 -0.363 RESID 36 (F): N 113.600 113.600 116.532 -2.932 RESID 36 (F): HA 3.848 3.848 4.570 -0.722 RESID 36 (F): C 176.553 176.553 176.603 -0.050 RESID 36 (F): CA 59.702 59.702 58.669 1.033 RESID 36 (F): CB 36.223 36.223 38.439 -2.216 RESID 36 (F): H 8.694 8.694 7.931 0.763 RESID 37 (G): N 112.857 112.857 112.780 0.077 RESID 37 (G): C 173.382 173.382 173.508 -0.126 RESID 37 (G): CA 44.455 44.455 44.761 -0.306 RESID 37 (G): H 8.839 8.839 8.894 -0.055 RESID 38 (R): N 124.035 124.035 119.480 4.555 RESID 38 (R): HA 4.449 4.449 4.719 -0.270 RESID 38 (R): C 174.415 174.415 174.621 -0.206 RESID 38 (R): CA 55.764 55.764 54.356 1.408 RESID 38 (R): CB 32.411 32.411 32.590 -0.179 RESID 38 (R): H 8.215 8.215 7.593 0.622 RESID 39 (K): N 123.290 123.290 122.908 0.382 RESID 39 (K): HA 4.847 4.847 4.302 0.545 RESID 39 (K): C 172.219 172.219 176.293 -4.074 RESID 39 (K): CA 55.199 55.199 54.946 0.253 RESID 39 (K): CB 33.682 33.682 32.422 1.260 RESID 39 (K): H 8.147 8.147 8.397 -0.250 RESID 40 (T): N 113.158 113.158 117.138 -3.980 RESID 40 (T): HA 4.463 4.463 4.212 0.251 RESID 40 (T): C 175.638 175.638 174.594 1.044 RESID 40 (T): CA 61.920 61.920 63.105 -1.185 RESID 40 (T): CB 68.539 68.539 69.997 -1.458 RESID 40 (T): H 7.804 7.804 8.150 -0.346 RESID 41 (G): N 111.811 111.811 109.877 1.934 RESID 41 (G): C 174.720 174.720 173.804 0.916 RESID 41 (G): CA 46.409 46.409 45.416 0.993 RESID 41 (G): H 9.040 9.040 8.656 0.384 RESID 42 (Q): N 117.180 117.180 115.952 1.228 RESID 42 (Q): HA 4.354 4.354 4.549 -0.195 RESID 42 (Q): C 175.152 175.152 174.694 0.458 RESID 42 (Q): CA 54.615 54.615 55.267 -0.652 RESID 42 (Q): CB 28.977 28.977 30.958 -1.981 RESID 42 (Q): H 8.084 8.084 8.174 -0.090 RESID 43 (A): N 125.825 125.825 124.076 1.749 RESID 43 (A): HA 4.536 4.536 4.844 -0.308 RESID 43 (A): C 175.308 175.308 175.252 0.056 RESID 43 (A): CA 49.991 49.991 49.923 0.068 RESID 43 (A): CB 18.488 18.488 20.099 -1.611 RESID 43 (A): H 8.063 8.063 7.734 0.329 RESID 44 (P): HA 4.356 4.356 4.262 0.094 RESID 44 (P): C 178.294 178.294 177.814 0.480 RESID 44 (P): CA 63.456 63.456 64.770 -1.314 RESID 44 (P): CB 31.514 31.514 32.086 -0.572 RESID 45 (G): N 112.024 112.024 104.940 7.084 RESID 45 (G): C 173.301 173.301 174.172 -0.871 RESID 45 (G): CA 45.350 45.350 45.249 0.101 RESID 45 (G): H 8.831 8.831 8.128 0.703 RESID 46 (Y): N 120.307 120.307 120.533 -0.226 RESID 46 (Y): HA 4.192 4.192 4.732 -0.540 RESID 46 (Y): C 174.910 174.910 174.529 0.381 RESID 46 (Y): CA 57.515 57.515 56.119 1.396 RESID 46 (Y): CB 39.539 39.539 38.799 0.740 RESID 46 (Y): H 7.661 7.661 7.523 0.138 RESID 50 (A): N 125.381 125.381 126.035 -0.654 RESID 50 (A): HA 4.166 4.166 4.580 -0.414 RESID 50 (A): C 178.430 178.430 178.102 0.328 RESID 50 (A): CA 53.813 53.813 52.929 0.884 RESID 50 (A): CB 17.942 17.942 19.230 -1.288 RESID 50 (A): H 8.507 8.507 8.540 -0.033 RESID 51 (A): HA 3.993 3.993 3.930 0.063 RESID 51 (A): C 178.634 178.634 179.327 -0.693 RESID 51 (A): CA 53.932 53.932 54.924 -0.992 RESID 51 (A): CB 18.249 18.249 18.379 -0.130 RESID 52 (N): N 117.178 117.178 116.445 0.733 RESID 52 (N): HA 4.329 4.329 4.475 -0.146 RESID 52 (N): C 176.255 176.255 178.109 -1.854 RESID 52 (N): CA 55.769 55.769 55.715 0.054 RESID 52 (N): CB 39.253 39.253 38.246 1.006 RESID 52 (N): H 8.286 8.286 8.043 0.243 RESID 53 (K): N 120.164 120.164 120.185 -0.021 RESID 53 (K): HA 3.728 3.728 3.926 -0.198 RESID 53 (K): C 177.676 177.676 178.792 -1.116 RESID 53 (K): CA 58.402 58.402 58.958 -0.556 RESID 53 (K): CB 32.296 32.296 31.570 0.726 RESID 53 (K): H 8.152 8.152 7.895 0.257 RESID 54 (N): N 116.286 116.286 118.873 -2.587 RESID 54 (N): HA 4.389 4.389 4.539 -0.150 RESID 54 (N): C 175.501 175.501 176.515 -1.014 RESID 54 (N): CA 53.488 53.488 55.230 -1.742 RESID 54 (N): CB 38.101 38.101 38.395 -0.294 RESID 54 (N): H 8.553 8.553 8.357 0.196 RESID 55 (K): N 121.354 121.354 119.760 1.594 RESID 55 (K): HA 4.032 4.032 4.169 -0.137 RESID 55 (K): C 177.422 177.422 177.489 -0.067 RESID 55 (K): CA 56.818 56.818 55.384 1.434 RESID 55 (K): CB 31.536 31.536 32.161 -0.625 RESID 55 (K): H 7.634 7.634 7.479 0.155 RESID 56 (G): CA 46.052 46.052 45.443 0.609 RESID 57 (I): HA 4.042 4.042 4.346 -0.304 RESID 57 (I): C 173.923 173.923 174.133 -0.210 RESID 57 (I): CA 58.621 58.621 60.686 -2.065 RESID 57 (I): CB 38.366 38.366 38.467 -0.101 RESID 58 (I): N 121.053 121.053 125.339 -4.286 RESID 58 (I): HA 4.082 4.082 4.113 -0.031 RESID 58 (I): C 177.495 177.495 175.573 1.922 RESID 58 (I): CA 58.867 58.867 58.609 0.258 RESID 58 (I): CB 38.504 38.504 40.054 -1.550 RESID 58 (I): H 7.988 7.988 8.366 -0.378 RESID 59 (W): N 130.896 130.896 128.123 2.773 RESID 59 (W): HA 4.829 4.829 4.400 0.429 RESID 59 (W): C 175.793 175.793 175.878 -0.085 RESID 59 (W): CA 57.229 57.229 56.940 0.289 RESID 59 (W): CB 29.908 29.908 29.559 0.349 RESID 59 (W): H 8.931 8.931 7.732 1.199 RESID 60 (G): N 111.218 111.218 110.611 0.607 RESID 60 (G): C 171.636 171.636 173.449 -1.813 RESID 60 (G): CA 44.214 44.214 45.569 -1.355 RESID 60 (G): H 7.839 7.839 8.310 -0.471 RESID 61 (E): N 120.606 120.606 119.175 1.431 RESID 61 (E): HA 3.858 3.858 4.031 -0.173 RESID 61 (E): C 177.011 177.011 177.816 -0.805 RESID 61 (E): CA 62.088 62.088 60.524 1.564 RESID 61 (E): CB 29.364 29.364 29.826 -0.462 RESID 61 (E): H 9.619 9.619 8.888 0.731 RESID 62 (D): N 114.943 114.943 115.493 -0.550 RESID 62 (D): HA 4.334 4.334 4.603 -0.269 RESID 62 (D): C 179.228 179.228 177.637 1.591 RESID 62 (D): CA 57.208 57.208 56.265 0.943 RESID 62 (D): CB 39.477 39.477 40.407 -0.930 RESID 62 (D): H 8.396 8.396 8.539 -0.143 RESID 63 (T): N 112.857 112.857 112.325 0.532 RESID 63 (T): HA 4.116 4.116 4.560 -0.444 RESID 63 (T): C 177.971 177.971 176.650 1.321 RESID 63 (T): CA 63.601 63.601 65.020 -1.419 RESID 63 (T): CB 68.918 68.918 69.303 -0.385 RESID 63 (T): H 8.246 8.246 7.419 0.827 RESID 64 (L): N 121.355 121.355 123.118 -1.763 RESID 64 (L): HA 4.233 4.233 4.178 0.055 RESID 64 (L): C 178.628 178.628 178.959 -0.331 RESID 64 (L): CA 58.314 58.314 57.787 0.527 RESID 64 (L): CB 42.355 42.355 41.564 0.791 RESID 64 (L): H 8.809 8.809 8.358 0.451 RESID 65 (M): N 118.519 118.519 118.799 -0.280 RESID 65 (M): HA 3.896 3.896 4.173 -0.277 RESID 65 (M): C 177.782 177.782 177.211 0.571 RESID 65 (M): CA 57.910 57.910 58.243 -0.333 RESID 65 (M): CB 31.019 31.019 32.406 -1.387 RESID 65 (M): H 7.934 7.934 8.013 -0.079 RESID 66 (E): N 117.027 117.027 118.856 -1.829 RESID 66 (E): HA 3.958 3.958 3.872 0.086 RESID 66 (E): C 178.928 178.928 178.404 0.524 RESID 66 (E): CA 58.103 58.103 58.598 -0.495 RESID 66 (E): CB 29.676 29.676 28.994 0.682 RESID 66 (E): H 6.795 6.795 7.813 -1.018 RESID 67 (Y): N 120.608 120.608 121.935 -1.327 RESID 67 (Y): HA 3.501 3.501 4.208 -0.707 RESID 67 (Y): C 176.312 176.312 177.590 -1.278 RESID 67 (Y): CA 59.911 59.911 61.538 -1.627 RESID 67 (Y): CB 40.118 40.118 39.128 0.990 RESID 67 (Y): H 8.170 8.170 7.756 0.414 RESID 68 (L): N 109.278 109.278 118.570 -9.292 RESID 68 (L): HA 2.986 2.986 3.849 -0.863 RESID 68 (L): C 176.652 176.652 178.727 -2.075 RESID 68 (L): CA 55.211 55.211 57.114 -1.903 RESID 68 (L): CB 41.188 41.188 41.491 -0.303 RESID 68 (L): H 8.108 8.108 8.454 -0.346 RESID 69 (E): N 119.118 119.118 119.698 -0.580 RESID 69 (E): HA 3.860 3.860 4.244 -0.384 RESID 69 (E): C 176.033 176.033 175.957 0.076 RESID 69 (E): CA 58.526 58.526 59.002 -0.476 RESID 69 (E): CB 29.549 29.549 30.435 -0.886 RESID 69 (E): H 6.783 6.783 7.954 -1.171 RESID 70 (N): N 105.553 105.553 111.582 -6.029 RESID 70 (N): HA 4.131 4.131 5.349 -1.218 RESID 70 (N): C 172.247 172.247 172.767 -0.520 RESID 70 (N): CA 51.365 51.365 51.238 0.127 RESID 70 (N): CB 36.797 36.797 38.506 -1.709 RESID 70 (N): H 6.092 6.092 7.662 -1.570 RESID 71 (P): HA 3.517 3.517 3.696 -0.179 RESID 71 (P): C 176.414 176.414 177.546 -1.132 RESID 71 (P): CA 65.672 65.672 65.523 0.149 RESID 71 (P): CB 29.935 29.935 31.788 -1.853 RESID 72 (K): N 113.454 113.454 114.447 -0.993 RESID 72 (K): HA 3.715 3.715 4.547 -0.832 RESID 72 (K): C 177.234 177.234 177.839 -0.605 RESID 72 (K): CA 57.046 57.046 56.535 0.511 RESID 72 (K): CB 31.565 31.565 31.405 0.160 RESID 72 (K): H 7.457 7.457 8.371 -0.914 RESID 73 (K): N 118.522 118.522 121.608 -3.086 RESID 73 (K): HA 3.790 3.790 4.138 -0.348 RESID 73 (K): C 176.890 176.890 177.980 -1.090 RESID 73 (K): CA 57.407 57.407 58.474 -1.067 RESID 73 (K): CB 32.899 32.899 32.378 0.521 RESID 73 (K): H 6.855 6.855 7.554 -0.699 RESID 74 (Y): N 118.674 118.674 118.631 0.043 RESID 74 (Y): HA 4.231 4.231 4.368 -0.137 RESID 74 (Y): C 175.794 175.794 175.320 0.474 RESID 74 (Y): CA 60.721 60.721 60.528 0.193 RESID 74 (Y): CB 39.536 39.536 40.690 -1.154 RESID 74 (Y): H 7.219 7.219 7.972 -0.753 RESID 75 (I): N 114.346 114.346 116.629 -2.283 RESID 75 (I): HA 4.067 4.067 4.534 -0.467 RESID 75 (I): C 179.773 179.773 173.694 6.079 RESID 75 (I): CA 58.474 58.474 58.668 -0.194 RESID 75 (I): CB 37.615 37.615 39.785 -2.171 RESID 75 (I): H 8.189 8.189 8.357 -0.168 RESID 76 (P): HA 4.477 4.477 4.642 -0.165 RESID 76 (P): C 178.583 178.583 177.226 1.357 RESID 76 (P): CA 64.021 64.021 64.161 -0.140 RESID 76 (P): CB 31.137 31.137 31.677 -0.540 RESID 77 (G): N 108.831 108.831 107.250 1.581 RESID 77 (G): C 174.866 174.866 174.720 0.146 RESID 77 (G): CA 44.314 44.314 44.205 0.109 RESID 77 (G): H 8.563 8.563 7.958 0.605 RESID 78 (T): N 115.541 115.541 116.527 -0.986 RESID 78 (T): HA 4.226 4.226 4.416 -0.190 RESID 78 (T): C 173.114 173.114 175.294 -2.180 RESID 78 (T): CA 61.759 61.759 63.045 -1.286 RESID 78 (T): CB 67.910 67.910 69.803 -1.893 RESID 78 (T): H 7.922 7.922 7.871 0.051 RESID 79 (K): HA 4.381 4.381 4.517 -0.136 RESID 79 (K): C 175.845 175.845 176.103 -0.258 RESID 79 (K): CA 55.526 55.526 55.453 0.073 RESID 79 (K): CB 32.303 32.303 32.851 -0.548 RESID 80 (M): N 123.515 123.515 122.363 1.152 RESID 80 (M): HA 2.934 2.934 4.388 -1.454 RESID 80 (M): C 171.833 171.833 175.599 -3.766 RESID 80 (M): CA 55.863 55.863 56.097 -0.234 RESID 80 (M): CB 27.552 27.552 33.101 -5.549 RESID 80 (M): H 7.384 7.384 7.887 -0.503 RESID 81 (I): N 130.146 130.146 128.954 1.192 RESID 81 (I): HA 3.485 3.485 4.266 -0.781 RESID 81 (I): C 173.220 173.220 175.235 -2.015 RESID 81 (I): CA 59.285 59.285 60.770 -1.485 RESID 81 (I): CB 34.612 34.612 35.470 -0.858 RESID 81 (I): H 7.856 7.856 8.733 -0.877 RESID 82 (F): N 123.143 123.143 128.034 -4.891 RESID 82 (F): HA 4.327 4.327 4.775 -0.448 RESID 82 (F): C 174.333 174.333 174.661 -0.328 RESID 82 (F): CA 56.578 56.578 57.437 -0.859 RESID 82 (F): CB 40.644 40.644 41.933 -1.289 RESID 82 (F): H 6.529 6.529 7.971 -1.442 RESID 83 (V): N 125.079 125.079 124.316 0.763 RESID 83 (V): HA 3.286 3.286 4.004 -0.718 RESID 83 (V): C 174.444 174.444 176.063 -1.619 RESID 83 (V): CA 64.273 64.273 63.700 0.573 RESID 83 (V): CB 31.352 31.352 32.075 -0.723 RESID 83 (V): H 7.739 7.739 8.106 -0.367 RESID 84 (G): C 172.113 172.113 172.992 -0.879 RESID 84 (G): CA 42.836 42.836 44.757 -1.921 RESID 85 (I): N 120.758 120.758 121.085 -0.327 RESID 85 (I): HA 4.136 4.136 4.568 -0.432 RESID 85 (I): C 175.103 175.103 176.555 -1.452 RESID 85 (I): CA 59.390 59.390 60.063 -0.673 RESID 85 (I): CB 39.528 39.528 40.930 -1.402 RESID 85 (I): H 8.327 8.327 8.189 0.138 RESID 86 (K): N 127.466 127.466 125.413 2.053 RESID 86 (K): HA 3.972 3.972 4.292 -0.320 RESID 86 (K): C 178.442 178.442 176.802 1.640 RESID 86 (K): CA 58.619 58.619 57.376 1.243 RESID 86 (K): CB 32.343 32.343 32.804 -0.461 RESID 86 (K): H 8.518 8.518 8.618 -0.100 RESID 87 (K): N 120.309 120.309 121.952 -1.643 RESID 87 (K): HA 4.247 4.247 4.490 -0.243 RESID 87 (K): C 177.569 177.569 176.724 0.845 RESID 87 (K): CA 56.865 56.865 55.085 1.780 RESID 87 (K): CB 32.531 32.531 31.618 0.913 RESID 87 (K): H 8.368 8.368 8.101 0.267 RESID 88 (K): N 129.999 129.999 126.001 3.998 RESID 88 (K): HA 3.562 3.562 3.826 -0.264 RESID 88 (K): C 177.664 177.664 177.908 -0.244 RESID 88 (K): CA 60.314 60.314 60.179 0.135 RESID 88 (K): CB 32.083 32.083 32.722 -0.639 RESID 88 (K): H 9.151 9.151 8.412 0.739 RESID 89 (E): N 117.925 117.925 116.926 0.999 RESID 89 (E): HA 3.899 3.899 4.104 -0.205 RESID 89 (E): C 177.911 177.911 178.660 -0.749 RESID 89 (E): CA 59.760 59.760 58.976 0.784 RESID 89 (E): CB 28.814 28.814 28.701 0.113 RESID 89 (E): H 9.462 9.462 8.785 0.677 RESID 90 (E): N 116.437 116.437 119.970 -3.533 RESID 90 (E): HA 4.198 4.198 4.159 0.039 RESID 90 (E): C 178.730 178.730 178.979 -0.249 RESID 90 (E): CA 58.277 58.277 58.783 -0.506 RESID 90 (E): CB 29.990 29.990 29.718 0.272 RESID 90 (E): H 6.347 6.347 7.565 -1.218 RESID 91 (R): N 117.405 117.405 119.340 -1.935 RESID 91 (R): HA 3.740 3.740 4.041 -0.301 RESID 91 (R): C 177.430 177.430 178.334 -0.904 RESID 91 (R): CA 61.182 61.182 58.872 2.310 RESID 91 (R): CB 31.106 31.106 29.640 1.466 RESID 91 (R): H 7.423 7.423 7.684 -0.261 RESID 92 (A): N 120.161 120.161 121.090 -0.929 RESID 92 (A): HA 3.970 3.970 4.155 -0.185 RESID 92 (A): C 181.044 181.044 179.679 1.365 RESID 92 (A): CA 55.281 55.281 55.055 0.226 RESID 92 (A): CB 17.539 17.539 18.190 -0.651 RESID 92 (A): H 8.668 8.668 8.150 0.518 RESID 93 (D): N 122.101 122.101 119.701 2.400 RESID 93 (D): HA 4.208 4.208 4.627 -0.419 RESID 93 (D): C 177.634 177.634 178.119 -0.485 RESID 93 (D): CA 58.147 58.147 56.654 1.493 RESID 93 (D): CB 39.552 39.552 41.284 -1.732 RESID 93 (D): H 8.153 8.153 7.625 0.528 RESID 94 (L): N 121.208 121.208 123.179 -1.971 RESID 94 (L): HA 4.205 4.205 4.108 0.097 RESID 94 (L): C 178.395 178.395 178.843 -0.448 RESID 94 (L): CA 58.295 58.295 58.237 0.058 RESID 94 (L): CB 41.711 41.711 42.273 -0.562 RESID 94 (L): H 8.183 8.183 8.132 0.051 RESID 95 (I): N 120.159 120.159 117.878 2.281 RESID 95 (I): HA 3.609 3.609 3.671 -0.062 RESID 95 (I): C 176.351 176.351 177.447 -1.096 RESID 95 (I): CA 66.222 66.222 65.162 1.060 RESID 95 (I): CB 37.668 37.668 37.403 0.265 RESID 95 (I): H 8.974 8.974 8.531 0.443 RESID 96 (A): N 123.001 123.001 123.096 -0.095 RESID 96 (A): HA 4.026 4.026 3.943 0.083 RESID 96 (A): C 180.700 180.700 179.258 1.442 RESID 96 (A): CA 54.933 54.933 54.995 -0.062 RESID 96 (A): CB 16.970 16.970 18.057 -1.087 RESID 96 (A): H 7.974 7.974 7.352 0.622 RESID 97 (Y): N 118.224 118.224 120.150 -1.926 RESID 97 (Y): HA 4.197 4.197 4.050 0.147 RESID 97 (Y): C 176.278 176.278 177.335 -1.057 RESID 97 (Y): CA 61.456 61.456 59.924 1.532 RESID 97 (Y): CB 36.943 36.943 38.097 -1.154 RESID 97 (Y): H 8.089 8.089 8.005 0.084 RESID 98 (L): N 119.118 119.118 118.820 0.298 RESID 98 (L): HA 3.334 3.334 3.295 0.039 RESID 98 (L): C 179.188 179.188 179.079 0.109 RESID 98 (L): CA 57.650 57.650 57.990 -0.341 RESID 98 (L): CB 41.645 41.645 41.395 0.250 RESID 98 (L): H 8.982 8.982 8.375 0.607 RESID 99 (K): N 123.889 123.889 118.197 5.692 RESID 99 (K): HA 2.549 2.549 3.273 -0.724 RESID 99 (K): C 176.653 176.653 178.812 -2.159 RESID 99 (K): CA 59.190 59.190 59.036 0.154 RESID 99 (K): CB 31.869 31.869 31.793 0.076 RESID 99 (K): H 8.945 8.945 7.985 0.960 RESID 100 (K): N 116.726 116.726 118.436 -1.710 RESID 100 (K): HA 3.976 3.976 4.091 -0.115 RESID 100 (K): C 178.363 178.363 177.931 0.432 RESID 100 (K): CA 57.655 57.655 58.285 -0.630 RESID 100 (K): CB 33.175 33.175 32.538 0.637 RESID 100 (K): H 6.724 6.724 7.327 -0.603 RESID 101 (A): N 119.416 119.416 119.726 -0.310 RESID 101 (A): HA 3.795 3.795 4.409 -0.614 RESID 101 (A): C 179.576 179.576 179.301 0.275 RESID 101 (A): CA 54.401 54.401 54.479 -0.078 RESID 101 (A): CB 18.353 18.353 19.102 -0.749 RESID 101 (A): H 8.539 8.539 8.127 0.412 RESID 102 (T): N 101.974 101.974 108.809 -6.835 RESID 102 (T): HA 4.157 4.157 3.511 0.646 RESID 102 (T): C 172.872 172.872 174.866 -1.994 RESID 102 (T): CA 61.954 61.954 63.566 -1.612 RESID 102 (T): CB 69.403 69.403 69.096 0.307 RESID 102 (T): H 7.810 7.810 7.998 -0.188 RESID 103 (N): N 118.372 118.372 118.339 0.033 RESID 103 (N): HA 4.767 4.767 4.748 0.019 RESID 103 (N): C 173.663 173.663 175.186 -1.523 RESID 103 (N): CA 52.469 52.469 53.014 -0.545 RESID 103 (N): CB 41.376 41.376 38.272 3.104 RESID 103 (N): H 6.968 6.968 7.924 -0.956 N HA C CA CB H RESID 3 (V): 5.109 -0.335 -0.446 0.208 -0.315 0.206 RESID 4 (E): 0.250 0.096 1.400 -0.661 -0.722 -0.298 RESID 5 (K): 3.177 -0.194 1.477 1.509 0.462 0.539 RESID 6 (G): 0.248 ----- -1.802 -0.004 ----- 0.660 RESID 7 (K): 3.290 -0.867 -1.055 -0.783 0.246 0.033 RESID 8 (K): -0.838 -0.272 0.325 0.684 0.071 -0.833 RESID 9 (I): -0.436 -0.252 -0.790 2.831 0.485 0.149 RESID 10 (F): -1.464 -0.377 0.954 0.266 -0.105 0.854 RESID 11 (I): 2.618 -0.358 1.156 0.754 -0.272 0.351 RESID 12 (M): -2.368 -0.002 0.460 0.044 0.326 0.416 RESID 13 (K): -1.415 0.426 0.064 0.283 0.730 1.127 RESID 14 (C): -2.379 0.677 2.093 -5.473 7.795 -0.448 RESID 15 (S): -3.260 -0.509 -1.490 -1.058 -0.826 -0.779 RESID 16 (Q): 3.077 -0.328 0.172 0.178 -0.596 0.327 RESID 17 (C): -2.046 -0.477 -2.816 -5.378 8.038 -0.880 RESID 18 (H): -5.679 -1.793 ----- -1.841 -0.584 -1.983 RESID 19 (T): -4.822 -0.446 -0.449 -3.693 0.733 -0.850 RESID 20 (V): -12.392 -0.965 -2.008 -0.244 3.049 -1.160 RESID 21 (E): ----- -0.417 2.000 2.228 -3.040 ----- RESID 22 (K): -1.880 -0.351 1.342 0.898 0.633 0.009 RESID 23 (G): 4.484 ----- 0.624 0.307 ----- 1.097 RESID 24 (G): 0.055 ----- -2.019 -1.206 ----- 0.026 RESID 25 (K): -4.450 -0.998 2.260 0.440 -2.999 0.137 RESID 26 (H): 1.042 -0.674 -0.174 0.742 0.481 0.438 RESID 27 (K): 2.642 -0.186 -0.849 -0.519 -2.528 -0.946 RESID 28 (T): ----- -0.171 -0.450 2.557 0.735 ----- RESID 29 (G): -2.729 ----- -2.246 -2.389 ----- 0.004 RESID 30 (P): ----- -1.006 ----- -1.177 -2.799 ----- RESID 31 (N): ----- -0.175 -0.342 -0.860 1.488 2.710 RESID 32 (L): 6.177 0.021 -0.575 -2.360 1.177 -0.041 RESID 33 (H): 2.397 -0.578 1.426 2.619 -1.895 -0.384 RESID 34 (G): -0.292 ----- 0.404 -0.111 ----- 0.629 RESID 35 (L): -1.735 -0.530 0.184 0.272 1.519 -0.363 RESID 36 (F): -2.932 -0.722 -0.050 1.033 -2.216 0.763 RESID 37 (G): 0.077 ----- -0.126 -0.306 ----- -0.055 RESID 38 (R): 4.555 -0.270 -0.206 1.408 -0.179 0.622 RESID 39 (K): 0.382 0.545 -4.074 0.253 1.260 -0.250 RESID 40 (T): -3.980 0.251 1.044 -1.185 -1.458 -0.346 RESID 41 (G): 1.934 ----- 0.916 0.993 ----- 0.384 RESID 42 (Q): 1.228 -0.195 0.458 -0.652 -1.981 -0.090 RESID 43 (A): 1.749 -0.308 0.056 0.068 -1.611 0.329 RESID 44 (P): ----- 0.094 0.480 -1.314 -0.572 ----- RESID 45 (G): 7.084 ----- -0.871 0.101 ----- 0.703 RESID 46 (Y): -0.226 -0.540 0.381 1.396 0.740 0.138 RESID 50 (A): -0.654 -0.414 0.328 0.884 -1.288 -0.033 RESID 51 (A): ----- 0.063 -0.693 -0.992 -0.130 ----- RESID 52 (N): 0.733 -0.146 -1.854 0.054 1.006 0.243 RESID 53 (K): -0.021 -0.198 -1.116 -0.556 0.726 0.257 RESID 54 (N): -2.587 -0.150 -1.014 -1.742 -0.294 0.196 RESID 55 (K): 1.594 -0.137 -0.067 1.434 -0.625 0.155 RESID 56 (G): ----- ----- ----- 0.609 ----- ----- RESID 57 (I): ----- -0.304 -0.210 -2.065 -0.101 ----- RESID 58 (I): -4.286 -0.031 1.922 0.258 -1.550 -0.378 RESID 59 (W): 2.773 0.429 -0.085 0.289 0.349 1.199 RESID 60 (G): 0.607 ----- -1.813 -1.355 ----- -0.471 RESID 61 (E): 1.431 -0.173 -0.805 1.564 -0.462 0.731 RESID 62 (D): -0.550 -0.269 1.591 0.943 -0.930 -0.143 RESID 63 (T): 0.532 -0.444 1.321 -1.419 -0.385 0.827 RESID 64 (L): -1.763 0.055 -0.331 0.527 0.791 0.451 RESID 65 (M): -0.280 -0.277 0.571 -0.333 -1.387 -0.079 RESID 66 (E): -1.829 0.086 0.524 -0.495 0.682 -1.018 RESID 67 (Y): -1.327 -0.707 -1.278 -1.627 0.990 0.414 RESID 68 (L): -9.292 -0.863 -2.075 -1.903 -0.303 -0.346 RESID 69 (E): -0.580 -0.384 0.076 -0.476 -0.886 -1.171 RESID 70 (N): -6.029 -1.218 -0.520 0.127 -1.709 -1.570 RESID 71 (P): ----- -0.179 -1.132 0.149 -1.853 ----- RESID 72 (K): -0.993 -0.832 -0.605 0.511 0.160 -0.914 RESID 73 (K): -3.086 -0.348 -1.090 -1.067 0.521 -0.699 RESID 74 (Y): 0.043 -0.137 0.474 0.193 -1.154 -0.753 RESID 75 (I): -2.283 -0.467 6.079 -0.194 -2.171 -0.168 RESID 76 (P): ----- -0.165 1.357 -0.140 -0.540 ----- RESID 77 (G): 1.581 ----- 0.146 0.109 ----- 0.605 RESID 78 (T): -0.986 -0.190 -2.180 -1.286 -1.893 0.051 RESID 79 (K): ----- -0.136 -0.258 0.073 -0.548 ----- RESID 80 (M): 1.152 -1.454 -3.766 -0.234 -5.549 -0.503 RESID 81 (I): 1.192 -0.781 -2.015 -1.485 -0.858 -0.877 RESID 82 (F): -4.891 -0.448 -0.328 -0.859 -1.289 -1.442 RESID 83 (V): 0.763 -0.718 -1.619 0.573 -0.723 -0.367 RESID 84 (G): ----- ----- -0.879 -1.921 ----- ----- RESID 85 (I): -0.327 -0.432 -1.452 -0.673 -1.402 0.138 RESID 86 (K): 2.053 -0.320 1.640 1.243 -0.461 -0.100 RESID 87 (K): -1.643 -0.243 0.845 1.780 0.913 0.267 RESID 88 (K): 3.998 -0.264 -0.244 0.135 -0.639 0.739 RESID 89 (E): 0.999 -0.205 -0.749 0.784 0.113 0.677 RESID 90 (E): -3.533 0.039 -0.249 -0.506 0.272 -1.218 RESID 91 (R): -1.935 -0.301 -0.904 2.310 1.466 -0.261 RESID 92 (A): -0.929 -0.185 1.365 0.226 -0.651 0.518 RESID 93 (D): 2.400 -0.419 -0.485 1.493 -1.732 0.528 RESID 94 (L): -1.971 0.097 -0.448 0.058 -0.562 0.051 RESID 95 (I): 2.281 -0.062 -1.096 1.060 0.265 0.443 RESID 96 (A): -0.095 0.083 1.442 -0.062 -1.087 0.622 RESID 97 (Y): -1.926 0.147 -1.057 1.532 -1.154 0.084 RESID 98 (L): 0.298 0.039 0.109 -0.341 0.250 0.607 RESID 99 (K): 5.692 -0.724 -2.159 0.154 0.076 0.960 RESID 100 (K): -1.710 -0.115 0.432 -0.630 0.637 -0.603 RESID 101 (A): -0.310 -0.614 0.275 -0.078 -0.749 0.412 RESID 102 (T): -6.835 0.646 -1.994 -1.612 0.307 -0.188 RESID 103 (N): 0.033 0.019 -1.523 -0.545 3.104 -0.956 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 87 Average Difference: 0.337 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.645 ppm Count: 111 Average Difference: 0.309 +/- 0.569 ppm DATA CS_STAT_INFO C RMS: 1.419 ppm Count: 96 Average Difference: 0.218 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 99 Average Difference: 0.151 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.808 ppm Count: 87 Average Difference: 0.209 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 88 Average Difference: -0.003 +/- 0.717 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.946 2.745 RESID 2 (D): HA 4.775 4.775 4.908 -0.133 RESID 2 (D): C 175.662 175.662 175.487 0.175 RESID 2 (D): CA 52.772 52.772 52.716 0.056 RESID 2 (D): CB 42.313 42.313 42.830 -0.517 RESID 2 (D): H 9.541 9.541 8.529 1.012 RESID 3 (V): N 123.739 123.739 118.329 5.410 RESID 3 (V): HA 3.550 3.550 3.819 -0.269 RESID 3 (V): C 177.302 177.302 177.396 -0.094 RESID 3 (V): CA 65.946 65.946 65.811 0.135 RESID 3 (V): CB 31.965 31.965 32.220 -0.255 RESID 3 (V): H 8.569 8.569 8.306 0.263 RESID 4 (E): N 120.310 120.310 119.916 0.394 RESID 4 (E): HA 4.008 4.008 3.986 0.022 RESID 4 (E): C 180.515 180.515 179.254 1.261 RESID 4 (E): CA 58.963 58.963 59.465 -0.502 RESID 4 (E): CB 28.479 28.479 29.382 -0.903 RESID 4 (E): H 8.083 8.083 8.221 -0.138 RESID 5 (K): N 121.058 121.058 118.034 3.024 RESID 5 (K): HA 3.899 3.899 4.129 -0.230 RESID 5 (K): C 180.515 180.515 178.792 1.723 RESID 5 (K): CA 59.459 59.459 57.914 1.545 RESID 5 (K): CB 32.454 32.454 32.040 0.414 RESID 5 (K): H 8.096 8.096 8.239 -0.143 RESID 6 (G): N 107.193 107.193 107.189 0.004 RESID 6 (G): C 174.012 174.012 175.545 -1.533 RESID 6 (G): CA 46.479 46.479 46.790 -0.311 RESID 6 (G): H 8.709 8.709 7.975 0.734 RESID 7 (K): N 124.124 124.124 120.164 3.960 RESID 7 (K): HA 2.160 2.160 3.381 -1.221 RESID 7 (K): C 177.457 177.457 178.163 -0.706 RESID 7 (K): CA 59.052 59.052 58.791 0.261 RESID 7 (K): CB 32.105 32.105 31.300 0.805 RESID 7 (K): H 8.039 8.039 7.979 0.060 RESID 8 (K): N 116.732 116.732 118.632 -1.900 RESID 8 (K): HA 3.815 3.815 4.080 -0.265 RESID 8 (K): C 179.228 179.228 179.147 0.081 RESID 8 (K): CA 59.322 59.322 58.459 0.863 RESID 8 (K): CB 31.815 31.815 31.670 0.145 RESID 8 (K): H 6.958 6.958 7.820 -0.862 RESID 9 (I): N 119.269 119.269 119.598 -0.329 RESID 9 (I): HA 3.719 3.719 3.986 -0.267 RESID 9 (I): C 177.006 177.006 177.693 -0.687 RESID 9 (I): CA 65.105 65.105 62.065 3.040 RESID 9 (I): CB 37.562 37.562 36.976 0.586 RESID 9 (I): H 7.681 7.681 7.482 0.199 RESID 10 (F): N 120.908 120.908 122.541 -1.633 RESID 10 (F): HA 3.973 3.973 4.284 -0.311 RESID 10 (F): C 178.820 178.820 177.939 0.881 RESID 10 (F): CA 62.164 62.164 61.919 0.246 RESID 10 (F): CB 39.377 39.377 39.273 0.104 RESID 10 (F): H 8.635 8.635 7.753 0.882 RESID 11 (I): N 121.053 121.053 117.616 3.437 RESID 11 (I): HA 3.316 3.316 3.755 -0.439 RESID 11 (I): C 178.867 178.867 177.441 1.426 RESID 11 (I): CA 65.622 65.622 64.770 0.852 RESID 11 (I): CB 37.617 37.617 37.914 -0.297 RESID 11 (I): H 8.834 8.834 8.563 0.271 RESID 12 (M): N 117.328 117.328 117.888 -0.560 RESID 12 (M): HA 4.219 4.219 4.243 -0.024 RESID 12 (M): C 177.972 177.972 177.356 0.616 RESID 12 (M): CA 58.560 58.560 58.052 0.508 RESID 12 (M): CB 33.675 33.675 33.350 0.325 RESID 12 (M): H 8.047 8.047 7.558 0.489 RESID 13 (K): N 113.452 113.452 114.297 -0.845 RESID 13 (K): HA 4.935 4.935 4.483 0.452 RESID 13 (K): C 177.353 177.353 176.505 0.848 RESID 13 (K): CA 57.260 57.260 57.810 -0.550 RESID 13 (K): CB 35.199 35.199 34.654 0.545 RESID 13 (K): H 9.016 9.016 8.337 0.679 RESID 14 (C): N 115.390 115.390 115.244 0.146 RESID 14 (C): HA 5.296 5.296 4.533 0.763 RESID 14 (C): C 177.723 177.723 175.661 2.062 RESID 14 (C): CA 54.119 54.119 58.578 -4.459 RESID 14 (C): CB 36.784 36.784 29.679 7.105 RESID 14 (C): H 8.130 8.130 8.034 0.096 RESID 15 (S): N 114.347 114.347 118.451 -4.104 RESID 15 (S): HA 3.768 3.768 3.884 -0.116 RESID 15 (S): C 174.272 174.272 175.812 -1.540 RESID 15 (S): CA 60.587 60.587 61.418 -0.831 RESID 15 (S): CB 62.483 62.483 63.145 -0.662 RESID 15 (S): H 7.297 7.297 8.137 -0.840 RESID 16 (Q): N 120.608 120.608 118.193 2.415 RESID 16 (Q): HA 3.909 3.909 4.069 -0.160 RESID 16 (Q): C 176.559 176.559 177.015 -0.456 RESID 16 (Q): CA 57.938 57.938 58.203 -0.265 RESID 16 (Q): CB 27.900 27.900 28.020 -0.120 RESID 16 (Q): H 8.879 8.879 8.598 0.281 RESID 17 (C): N 112.857 112.857 114.005 -1.148 RESID 17 (C): HA 4.084 4.084 4.513 -0.429 RESID 17 (C): C 171.419 171.419 173.968 -2.549 RESID 17 (C): CA 53.967 53.967 59.249 -5.282 RESID 17 (C): CB 38.172 38.172 29.933 8.239 RESID 17 (C): H 6.805 6.805 7.876 -1.071 RESID 18 (H): N 113.603 113.603 118.483 -4.880 RESID 18 (H): HA 3.622 3.622 5.209 -1.587 RESID 18 (H): CA 53.514 53.514 55.274 -1.760 RESID 18 (H): CB 31.916 31.916 33.293 -1.377 RESID 18 (H): H 6.223 6.223 8.145 -1.922 RESID 19 (T): N 109.280 109.280 109.875 -0.595 RESID 19 (T): HA 4.413 4.413 5.068 -0.655 RESID 19 (T): C 174.026 174.026 173.313 0.713 RESID 19 (T): CA 58.557 58.557 60.662 -2.105 RESID 19 (T): CB 71.176 71.176 71.035 0.141 RESID 19 (T): H 7.636 7.636 8.219 -0.583 RESID 20 (V): N 110.620 110.620 114.467 -3.847 RESID 20 (V): HA 3.765 3.765 4.842 -1.077 RESID 20 (V): C 173.470 173.470 174.292 -0.822 RESID 20 (V): CA 60.794 60.794 60.385 0.409 RESID 20 (V): CB 33.427 33.427 31.954 1.472 RESID 20 (V): H 7.675 7.675 8.442 -0.767 RESID 21 (E): HA 4.134 4.134 4.640 -0.506 RESID 21 (E): C 177.538 177.538 175.856 1.682 RESID 21 (E): CA 56.452 56.452 54.408 2.043 RESID 21 (E): CB 29.646 29.646 32.533 -2.887 RESID 22 (K): N 126.123 126.123 127.549 -1.426 RESID 22 (K): HA 3.052 3.052 3.688 -0.636 RESID 22 (K): C 177.538 177.538 177.381 0.157 RESID 22 (K): CA 57.749 57.749 57.782 -0.034 RESID 22 (K): CB 30.941 30.941 32.436 -1.495 RESID 22 (K): H 8.717 8.717 8.777 -0.060 RESID 23 (G): N 117.177 117.177 112.378 4.799 RESID 23 (G): C 174.531 174.531 174.045 0.486 RESID 23 (G): CA 44.906 44.906 44.426 0.480 RESID 23 (G): H 9.078 9.078 8.591 0.487 RESID 24 (G): N 107.042 107.042 107.954 -0.912 RESID 24 (G): C 172.234 172.234 172.872 -0.638 RESID 24 (G): CA 44.146 44.146 44.727 -0.581 RESID 24 (G): H 7.730 7.730 7.579 0.151 RESID 25 (K): N 118.452 118.452 120.583 -2.131 RESID 25 (K): HA 3.833 3.833 4.510 -0.677 RESID 25 (K): C 178.209 178.209 174.258 3.951 RESID 25 (K): CA 55.712 55.712 54.478 1.234 RESID 25 (K): CB 32.861 32.861 36.579 -3.718 RESID 25 (K): H 8.222 8.222 8.148 0.074 RESID 26 (H): N 122.465 122.465 118.125 4.340 RESID 26 (H): HA 4.192 4.192 4.872 -0.680 RESID 26 (H): C 175.081 175.081 174.902 0.179 RESID 26 (H): CA 55.813 55.813 55.075 0.738 RESID 26 (H): CB 30.173 30.173 30.674 -0.501 RESID 26 (H): H 8.545 8.545 8.308 0.237 RESID 27 (K): N 126.571 126.571 124.323 2.248 RESID 27 (K): HA 4.370 4.370 4.553 -0.183 RESID 27 (K): C 175.781 175.781 176.539 -0.758 RESID 27 (K): CA 55.066 55.066 54.840 0.227 RESID 27 (K): CB 30.731 30.731 35.178 -4.447 RESID 27 (K): H 7.439 7.439 8.305 -0.866 RESID 28 (T): HA 4.017 4.017 4.123 -0.106 RESID 28 (T): C 174.931 174.931 175.052 -0.121 RESID 28 (T): CA 67.083 67.083 64.933 2.150 RESID 28 (T): CB 69.766 69.766 69.208 0.558 RESID 29 (G): N 106.150 106.150 107.459 -1.309 RESID 29 (G): C 169.328 169.328 171.357 -2.029 RESID 29 (G): CA 40.882 40.882 42.021 -1.139 RESID 29 (G): H 7.548 7.548 7.551 -0.003 RESID 30 (P): HA 3.590 3.590 3.759 -0.169 RESID 30 (P): CA 60.269 60.269 62.251 -1.982 RESID 30 (P): CB 31.020 31.020 32.998 -1.978 RESID 31 (N): HA 4.023 4.023 4.715 -0.692 RESID 31 (N): C 176.303 176.303 176.334 -0.031 RESID 31 (N): CA 54.344 54.344 53.326 1.018 RESID 31 (N): CB 39.785 39.785 38.847 0.938 RESID 31 (N): H 10.198 10.198 8.727 1.471 RESID 32 (L): N 121.653 121.653 115.764 5.889 RESID 32 (L): HA 3.867 3.867 3.937 -0.070 RESID 32 (L): C 174.533 174.533 175.867 -1.334 RESID 32 (L): CA 53.287 53.287 56.378 -3.091 RESID 32 (L): CB 42.520 42.520 41.258 1.262 RESID 32 (L): H 7.889 7.889 8.268 -0.379 RESID 33 (H): N 119.860 119.860 118.959 0.901 RESID 33 (H): HA 3.707 3.707 4.538 -0.831 RESID 33 (H): C 176.992 176.992 175.182 1.810 RESID 33 (H): CA 60.491 60.491 56.995 3.497 RESID 33 (H): CB 28.223 28.223 27.870 0.353 RESID 33 (H): H 7.445 7.445 8.434 -0.989 RESID 34 (G): N 114.645 114.645 108.891 5.754 RESID 34 (G): C 174.473 174.473 173.932 0.541 RESID 34 (G): CA 45.713 45.713 45.251 0.462 RESID 34 (G): H 8.763 8.763 8.426 0.337 RESID 35 (L): N 117.774 117.774 122.737 -4.963 RESID 35 (L): HA 3.527 3.527 4.285 -0.758 RESID 35 (L): C 176.507 176.507 175.674 0.833 RESID 35 (L): CA 57.459 57.459 56.629 0.830 RESID 35 (L): CB 43.808 43.808 42.575 1.233 RESID 35 (L): H 7.010 7.010 7.675 -0.665 RESID 36 (F): N 113.600 113.600 117.592 -3.992 RESID 36 (F): HA 3.848 3.848 4.833 -0.985 RESID 36 (F): C 176.553 176.553 176.417 0.136 RESID 36 (F): CA 59.702 59.702 59.006 0.696 RESID 36 (F): CB 36.223 36.223 38.133 -1.910 RESID 36 (F): H 8.694 8.694 8.170 0.524 RESID 37 (G): N 112.857 112.857 112.084 0.773 RESID 37 (G): C 173.382 173.382 173.348 0.034 RESID 37 (G): CA 44.455 44.455 44.644 -0.189 RESID 37 (G): H 8.839 8.839 8.572 0.267 RESID 38 (R): N 124.035 124.035 119.800 4.235 RESID 38 (R): HA 4.449 4.449 4.727 -0.278 RESID 38 (R): C 174.415 174.415 174.981 -0.566 RESID 38 (R): CA 55.764 55.764 54.100 1.664 RESID 38 (R): CB 32.411 32.411 32.600 -0.189 RESID 38 (R): H 8.215 8.215 7.577 0.638 RESID 39 (K): N 123.290 123.290 120.810 2.480 RESID 39 (K): HA 4.847 4.847 4.156 0.691 RESID 39 (K): C 172.219 172.219 177.126 -4.907 RESID 39 (K): CA 55.199 55.199 55.854 -0.655 RESID 39 (K): CB 33.682 33.682 32.766 0.916 RESID 39 (K): H 8.147 8.147 8.528 -0.381 RESID 40 (T): N 113.158 113.158 115.334 -2.176 RESID 40 (T): HA 4.463 4.463 4.480 -0.017 RESID 40 (T): C 175.638 175.638 175.979 -0.341 RESID 40 (T): CA 61.920 61.920 63.559 -1.639 RESID 40 (T): CB 68.539 68.539 69.584 -1.045 RESID 40 (T): H 7.804 7.804 8.035 -0.231 RESID 41 (G): N 111.811 111.811 111.294 0.517 RESID 41 (G): C 174.720 174.720 174.451 0.269 RESID 41 (G): CA 46.409 46.409 46.529 -0.120 RESID 41 (G): H 9.040 9.040 8.912 0.128 RESID 42 (Q): N 117.180 117.180 122.026 -4.846 RESID 42 (Q): HA 4.354 4.354 4.499 -0.145 RESID 42 (Q): C 175.152 175.152 175.406 -0.254 RESID 42 (Q): CA 54.615 54.615 53.751 0.864 RESID 42 (Q): CB 28.977 28.977 27.976 1.001 RESID 42 (Q): H 8.084 8.084 7.816 0.268 RESID 43 (A): N 125.825 125.825 125.608 0.217 RESID 43 (A): HA 4.536 4.536 4.502 0.034 RESID 43 (A): C 175.308 175.308 175.932 -0.624 RESID 43 (A): CA 49.991 49.991 50.868 -0.877 RESID 43 (A): CB 18.488 18.488 18.498 -0.010 RESID 43 (A): H 8.063 8.063 7.951 0.112 RESID 44 (P): HA 4.356 4.356 4.329 0.027 RESID 44 (P): C 178.294 178.294 177.496 0.798 RESID 44 (P): CA 63.456 63.456 64.765 -1.309 RESID 44 (P): CB 31.514 31.514 31.008 0.506 RESID 45 (G): N 112.024 112.024 110.919 1.105 RESID 45 (G): C 173.301 173.301 173.663 -0.362 RESID 45 (G): CA 45.350 45.350 45.670 -0.320 RESID 45 (G): H 8.831 8.831 8.598 0.233 RESID 46 (Y): N 120.307 120.307 119.490 0.817 RESID 46 (Y): HA 4.192 4.192 4.741 -0.549 RESID 46 (Y): C 174.910 174.910 173.759 1.151 RESID 46 (Y): CA 57.515 57.515 57.348 0.167 RESID 46 (Y): CB 39.539 39.539 40.981 -1.442 RESID 46 (Y): H 7.661 7.661 8.072 -0.411 RESID 50 (A): N 125.381 125.381 128.530 -3.149 RESID 50 (A): HA 4.166 4.166 4.424 -0.258 RESID 50 (A): C 178.430 178.430 178.519 -0.089 RESID 50 (A): CA 53.813 53.813 53.293 0.520 RESID 50 (A): CB 17.942 17.942 19.283 -1.341 RESID 50 (A): H 8.507 8.507 8.557 -0.050 RESID 51 (A): HA 3.993 3.993 3.987 0.006 RESID 51 (A): C 178.634 178.634 179.268 -0.634 RESID 51 (A): CA 53.932 53.932 54.877 -0.945 RESID 51 (A): CB 18.249 18.249 18.343 -0.094 RESID 52 (N): N 117.178 117.178 116.314 0.864 RESID 52 (N): HA 4.329 4.329 4.496 -0.167 RESID 52 (N): C 176.255 176.255 177.241 -0.986 RESID 52 (N): CA 55.769 55.769 55.585 0.184 RESID 52 (N): CB 39.253 39.253 38.046 1.207 RESID 52 (N): H 8.286 8.286 7.739 0.547 RESID 53 (K): N 120.164 120.164 121.171 -1.007 RESID 53 (K): HA 3.728 3.728 3.849 -0.121 RESID 53 (K): C 177.676 177.676 178.149 -0.473 RESID 53 (K): CA 58.402 58.402 59.779 -1.377 RESID 53 (K): CB 32.296 32.296 32.123 0.173 RESID 53 (K): H 8.152 8.152 7.614 0.538 RESID 54 (N): N 116.286 116.286 115.004 1.282 RESID 54 (N): HA 4.389 4.389 4.585 -0.196 RESID 54 (N): C 175.501 175.501 176.062 -0.561 RESID 54 (N): CA 53.488 53.488 55.571 -2.083 RESID 54 (N): CB 38.101 38.101 38.725 -0.624 RESID 54 (N): H 8.553 8.553 8.321 0.232 RESID 55 (K): N 121.354 121.354 119.370 1.984 RESID 55 (K): HA 4.032 4.032 4.371 -0.339 RESID 55 (K): C 177.422 177.422 176.971 0.451 RESID 55 (K): CA 56.818 56.818 55.893 0.925 RESID 55 (K): CB 31.536 31.536 34.675 -3.139 RESID 55 (K): H 7.634 7.634 7.508 0.126 RESID 56 (G): CA 46.052 46.052 44.976 1.076 RESID 57 (I): HA 4.042 4.042 4.364 -0.322 RESID 57 (I): C 173.923 173.923 175.007 -1.084 RESID 57 (I): CA 58.621 58.621 58.918 -0.297 RESID 57 (I): CB 38.366 38.366 41.331 -2.965 RESID 58 (I): N 121.053 121.053 121.805 -0.752 RESID 58 (I): HA 4.082 4.082 3.955 0.127 RESID 58 (I): C 177.495 177.495 176.469 1.026 RESID 58 (I): CA 58.867 58.867 60.955 -2.088 RESID 58 (I): CB 38.504 38.504 38.273 0.232 RESID 58 (I): H 7.988 7.988 8.133 -0.145 RESID 59 (W): N 130.896 130.896 129.926 0.970 RESID 59 (W): HA 4.829 4.829 4.375 0.454 RESID 59 (W): C 175.793 175.793 175.616 0.177 RESID 59 (W): CA 57.229 57.229 56.802 0.427 RESID 59 (W): CB 29.908 29.908 28.834 1.074 RESID 59 (W): H 8.931 8.931 7.821 1.110 RESID 60 (G): N 111.218 111.218 110.667 0.551 RESID 60 (G): C 171.636 171.636 173.313 -1.677 RESID 60 (G): CA 44.214 44.214 45.477 -1.263 RESID 60 (G): H 7.839 7.839 8.804 -0.965 RESID 61 (E): N 120.606 120.606 119.281 1.325 RESID 61 (E): HA 3.858 3.858 4.133 -0.275 RESID 61 (E): C 177.011 177.011 177.229 -0.218 RESID 61 (E): CA 62.088 62.088 60.032 2.056 RESID 61 (E): CB 29.364 29.364 29.765 -0.401 RESID 61 (E): H 9.619 9.619 8.917 0.702 RESID 62 (D): N 114.943 114.943 113.975 0.968 RESID 62 (D): HA 4.334 4.334 4.658 -0.324 RESID 62 (D): C 179.228 179.228 176.646 2.582 RESID 62 (D): CA 57.208 57.208 55.533 1.675 RESID 62 (D): CB 39.477 39.477 40.604 -1.127 RESID 62 (D): H 8.396 8.396 8.385 0.011 RESID 63 (T): N 112.857 112.857 109.858 2.999 RESID 63 (T): HA 4.116 4.116 4.548 -0.432 RESID 63 (T): C 177.971 177.971 175.888 2.083 RESID 63 (T): CA 63.601 63.601 63.233 0.368 RESID 63 (T): CB 68.918 68.918 70.143 -1.225 RESID 63 (T): H 8.246 8.246 7.786 0.460 RESID 64 (L): N 121.355 121.355 123.020 -1.665 RESID 64 (L): HA 4.233 4.233 4.166 0.067 RESID 64 (L): C 178.628 178.628 178.874 -0.246 RESID 64 (L): CA 58.314 58.314 58.514 -0.200 RESID 64 (L): CB 42.355 42.355 41.782 0.573 RESID 64 (L): H 8.809 8.809 8.801 0.008 RESID 65 (M): N 118.519 118.519 116.918 1.601 RESID 65 (M): HA 3.896 3.896 4.081 -0.185 RESID 65 (M): C 177.782 177.782 177.918 -0.136 RESID 65 (M): CA 57.910 57.910 60.094 -2.184 RESID 65 (M): CB 31.019 31.019 32.466 -1.447 RESID 65 (M): H 7.934 7.934 8.022 -0.088 RESID 66 (E): N 117.027 117.027 119.514 -2.487 RESID 66 (E): HA 3.958 3.958 4.119 -0.161 RESID 66 (E): C 178.928 178.928 178.899 0.029 RESID 66 (E): CA 58.103 58.103 58.886 -0.783 RESID 66 (E): CB 29.676 29.676 28.876 0.800 RESID 66 (E): H 6.795 6.795 8.381 -1.586 RESID 67 (Y): N 120.608 120.608 121.732 -1.124 RESID 67 (Y): HA 3.501 3.501 4.122 -0.621 RESID 67 (Y): C 176.312 176.312 177.571 -1.259 RESID 67 (Y): CA 59.911 59.911 61.059 -1.148 RESID 67 (Y): CB 40.118 40.118 38.679 1.439 RESID 67 (Y): H 8.170 8.170 7.977 0.193 RESID 68 (L): N 109.278 109.278 118.512 -9.234 RESID 68 (L): HA 2.986 2.986 3.888 -0.902 RESID 68 (L): C 176.652 176.652 178.725 -2.073 RESID 68 (L): CA 55.211 55.211 56.854 -1.643 RESID 68 (L): CB 41.188 41.188 41.705 -0.517 RESID 68 (L): H 8.108 8.108 8.287 -0.179 RESID 69 (E): N 119.118 119.118 120.451 -1.333 RESID 69 (E): HA 3.860 3.860 4.255 -0.395 RESID 69 (E): C 176.033 176.033 175.656 0.377 RESID 69 (E): CA 58.526 58.526 59.100 -0.574 RESID 69 (E): CB 29.549 29.549 30.626 -1.077 RESID 69 (E): H 6.783 6.783 8.577 -1.794 RESID 70 (N): N 105.553 105.553 111.997 -6.444 RESID 70 (N): HA 4.131 4.131 5.334 -1.203 RESID 70 (N): C 172.247 172.247 173.217 -0.970 RESID 70 (N): CA 51.365 51.365 51.366 -0.001 RESID 70 (N): CB 36.797 36.797 38.509 -1.712 RESID 70 (N): H 6.092 6.092 7.647 -1.555 RESID 71 (P): HA 3.517 3.517 4.234 -0.717 RESID 71 (P): C 176.414 176.414 178.095 -1.681 RESID 71 (P): CA 65.672 65.672 65.288 0.384 RESID 71 (P): CB 29.935 29.935 31.831 -1.896 RESID 72 (K): N 113.454 113.454 115.783 -2.329 RESID 72 (K): HA 3.715 3.715 4.450 -0.735 RESID 72 (K): C 177.234 177.234 177.844 -0.610 RESID 72 (K): CA 57.046 57.046 58.456 -1.410 RESID 72 (K): CB 31.565 31.565 31.231 0.334 RESID 72 (K): H 7.457 7.457 8.613 -1.156 RESID 73 (K): N 118.522 118.522 117.346 1.176 RESID 73 (K): HA 3.790 3.790 4.220 -0.430 RESID 73 (K): C 176.890 176.890 177.095 -0.205 RESID 73 (K): CA 57.407 57.407 58.077 -0.670 RESID 73 (K): CB 32.899 32.899 32.774 0.125 RESID 73 (K): H 6.855 6.855 7.846 -0.991 RESID 74 (Y): N 118.674 118.674 118.641 0.033 RESID 74 (Y): HA 4.231 4.231 4.631 -0.400 RESID 74 (Y): C 175.794 175.794 174.609 1.185 RESID 74 (Y): CA 60.721 60.721 59.621 1.100 RESID 74 (Y): CB 39.536 39.536 42.780 -3.244 RESID 74 (Y): H 7.219 7.219 7.860 -0.641 RESID 75 (I): N 114.346 114.346 118.409 -4.063 RESID 75 (I): HA 4.067 4.067 4.627 -0.560 RESID 75 (I): C 179.773 179.773 173.977 5.796 RESID 75 (I): CA 58.474 58.474 58.766 -0.292 RESID 75 (I): CB 37.615 37.615 41.690 -4.075 RESID 75 (I): H 8.189 8.189 8.420 -0.231 RESID 76 (P): HA 4.477 4.477 4.651 -0.174 RESID 76 (P): C 178.583 178.583 176.843 1.740 RESID 76 (P): CA 64.021 64.021 63.843 0.178 RESID 76 (P): CB 31.137 31.137 31.982 -0.845 RESID 77 (G): N 108.831 108.831 110.103 -1.272 RESID 77 (G): C 174.866 174.866 174.188 0.678 RESID 77 (G): CA 44.314 44.314 43.988 0.326 RESID 77 (G): H 8.563 8.563 7.723 0.840 RESID 78 (T): N 115.541 115.541 113.748 1.793 RESID 78 (T): HA 4.226 4.226 4.134 0.092 RESID 78 (T): C 173.114 173.114 174.640 -1.526 RESID 78 (T): CA 61.759 61.759 62.298 -0.540 RESID 78 (T): CB 67.910 67.910 69.317 -1.407 RESID 78 (T): H 7.922 7.922 8.415 -0.493 RESID 79 (K): HA 4.381 4.381 4.445 -0.064 RESID 79 (K): C 175.845 175.845 176.594 -0.749 RESID 79 (K): CA 55.526 55.526 55.873 -0.347 RESID 79 (K): CB 32.303 32.303 32.670 -0.367 RESID 80 (M): N 123.515 123.515 122.306 1.209 RESID 80 (M): HA 2.934 2.934 4.506 -1.572 RESID 80 (M): C 171.833 171.833 175.603 -3.770 RESID 80 (M): CA 55.863 55.863 54.982 0.881 RESID 80 (M): CB 27.552 27.552 31.814 -4.262 RESID 80 (M): H 7.384 7.384 7.795 -0.411 RESID 81 (I): N 130.146 130.146 128.408 1.738 RESID 81 (I): HA 3.485 3.485 4.189 -0.704 RESID 81 (I): C 173.220 173.220 174.759 -1.539 RESID 81 (I): CA 59.285 59.285 59.727 -0.442 RESID 81 (I): CB 34.612 34.612 34.665 -0.053 RESID 81 (I): H 7.856 7.856 8.176 -0.320 RESID 82 (F): N 123.143 123.143 123.116 0.027 RESID 82 (F): HA 4.327 4.327 4.762 -0.435 RESID 82 (F): C 174.333 174.333 174.905 -0.572 RESID 82 (F): CA 56.578 56.578 57.108 -0.530 RESID 82 (F): CB 40.644 40.644 41.701 -1.057 RESID 82 (F): H 6.529 6.529 7.834 -1.305 RESID 83 (V): N 125.079 125.079 126.342 -1.263 RESID 83 (V): HA 3.286 3.286 3.789 -0.503 RESID 83 (V): C 174.444 174.444 175.574 -1.130 RESID 83 (V): CA 64.273 64.273 63.248 1.025 RESID 83 (V): CB 31.352 31.352 31.929 -0.577 RESID 83 (V): H 7.739 7.739 7.841 -0.102 RESID 84 (G): C 172.113 172.113 172.934 -0.821 RESID 84 (G): CA 42.836 42.836 44.445 -1.609 RESID 85 (I): N 120.758 120.758 122.478 -1.720 RESID 85 (I): HA 4.136 4.136 4.210 -0.074 RESID 85 (I): C 175.103 175.103 176.611 -1.508 RESID 85 (I): CA 59.390 59.390 61.830 -2.440 RESID 85 (I): CB 39.528 39.528 38.394 1.134 RESID 85 (I): H 8.327 8.327 8.888 -0.561 RESID 86 (K): N 127.466 127.466 128.381 -0.915 RESID 86 (K): HA 3.972 3.972 4.239 -0.267 RESID 86 (K): C 178.442 178.442 176.669 1.773 RESID 86 (K): CA 58.619 58.619 56.980 1.639 RESID 86 (K): CB 32.343 32.343 32.780 -0.437 RESID 86 (K): H 8.518 8.518 8.702 -0.184 RESID 87 (K): N 120.309 120.309 119.636 0.673 RESID 87 (K): HA 4.247 4.247 4.514 -0.267 RESID 87 (K): C 177.569 177.569 177.235 0.334 RESID 87 (K): CA 56.865 56.865 54.743 2.122 RESID 87 (K): CB 32.531 32.531 33.589 -1.058 RESID 87 (K): H 8.368 8.368 8.244 0.124 RESID 88 (K): N 129.999 129.999 123.986 6.013 RESID 88 (K): HA 3.562 3.562 4.209 -0.647 RESID 88 (K): C 177.664 177.664 178.091 -0.427 RESID 88 (K): CA 60.314 60.314 59.006 1.308 RESID 88 (K): CB 32.083 32.083 32.457 -0.374 RESID 88 (K): H 9.151 9.151 8.788 0.363 RESID 89 (E): N 117.925 117.925 121.208 -3.283 RESID 89 (E): HA 3.899 3.899 4.094 -0.195 RESID 89 (E): C 177.911 177.911 178.617 -0.706 RESID 89 (E): CA 59.760 59.760 59.430 0.330 RESID 89 (E): CB 28.814 28.814 29.280 -0.466 RESID 89 (E): H 9.462 9.462 8.739 0.723 RESID 90 (E): N 116.437 116.437 117.725 -1.288 RESID 90 (E): HA 4.198 4.198 4.081 0.117 RESID 90 (E): C 178.730 178.730 178.921 -0.191 RESID 90 (E): CA 58.277 58.277 59.215 -0.938 RESID 90 (E): CB 29.990 29.990 29.442 0.548 RESID 90 (E): H 6.347 6.347 8.616 -2.269 RESID 91 (R): N 117.405 117.405 117.481 -0.076 RESID 91 (R): HA 3.740 3.740 4.019 -0.279 RESID 91 (R): C 177.430 177.430 177.760 -0.330 RESID 91 (R): CA 61.182 61.182 59.364 1.818 RESID 91 (R): CB 31.106 31.106 29.630 1.476 RESID 91 (R): H 7.423 7.423 7.784 -0.361 RESID 92 (A): N 120.161 120.161 121.800 -1.639 RESID 92 (A): HA 3.970 3.970 4.254 -0.284 RESID 92 (A): C 181.044 181.044 179.503 1.541 RESID 92 (A): CA 55.281 55.281 54.440 0.841 RESID 92 (A): CB 17.539 17.539 18.365 -0.826 RESID 92 (A): H 8.668 8.668 7.673 0.995 RESID 93 (D): N 122.101 122.101 120.426 1.675 RESID 93 (D): HA 4.208 4.208 4.554 -0.346 RESID 93 (D): C 177.634 177.634 178.261 -0.627 RESID 93 (D): CA 58.147 58.147 57.516 0.631 RESID 93 (D): CB 39.552 39.552 40.883 -1.331 RESID 93 (D): H 8.153 8.153 7.574 0.579 RESID 94 (L): N 121.208 121.208 122.288 -1.080 RESID 94 (L): HA 4.205 4.205 4.107 0.098 RESID 94 (L): C 178.395 178.395 178.912 -0.517 RESID 94 (L): CA 58.295 58.295 58.032 0.263 RESID 94 (L): CB 41.711 41.711 42.279 -0.568 RESID 94 (L): H 8.183 8.183 8.491 -0.308 RESID 95 (I): N 120.159 120.159 118.005 2.154 RESID 95 (I): HA 3.609 3.609 3.686 -0.077 RESID 95 (I): C 176.351 176.351 177.414 -1.063 RESID 95 (I): CA 66.222 66.222 65.090 1.132 RESID 95 (I): CB 37.668 37.668 37.434 0.234 RESID 95 (I): H 8.974 8.974 8.237 0.737 RESID 96 (A): N 123.001 123.001 123.179 -0.178 RESID 96 (A): HA 4.026 4.026 3.932 0.094 RESID 96 (A): C 180.700 180.700 179.240 1.460 RESID 96 (A): CA 54.933 54.933 55.024 -0.091 RESID 96 (A): CB 16.970 16.970 18.061 -1.091 RESID 96 (A): H 7.974 7.974 7.365 0.609 RESID 97 (Y): N 118.224 118.224 120.076 -1.852 RESID 97 (Y): HA 4.197 4.197 4.067 0.130 RESID 97 (Y): C 176.278 176.278 177.320 -1.042 RESID 97 (Y): CA 61.456 61.456 59.754 1.702 RESID 97 (Y): CB 36.943 36.943 38.157 -1.214 RESID 97 (Y): H 8.089 8.089 7.817 0.272 RESID 98 (L): N 119.118 119.118 118.676 0.442 RESID 98 (L): HA 3.334 3.334 3.291 0.043 RESID 98 (L): C 179.188 179.188 179.047 0.141 RESID 98 (L): CA 57.650 57.650 58.021 -0.371 RESID 98 (L): CB 41.645 41.645 41.349 0.296 RESID 98 (L): H 8.982 8.982 8.480 0.502 RESID 99 (K): N 123.889 123.889 119.015 4.874 RESID 99 (K): HA 2.549 2.549 3.300 -0.751 RESID 99 (K): C 176.653 176.653 178.948 -2.295 RESID 99 (K): CA 59.190 59.190 59.252 -0.062 RESID 99 (K): CB 31.869 31.869 31.741 0.128 RESID 99 (K): H 8.945 8.945 7.873 1.072 RESID 100 (K): N 116.726 116.726 119.139 -2.413 RESID 100 (K): HA 3.976 3.976 3.975 0.001 RESID 100 (K): C 178.363 178.363 178.221 0.142 RESID 100 (K): CA 57.655 57.655 58.581 -0.926 RESID 100 (K): CB 33.175 33.175 32.257 0.918 RESID 100 (K): H 6.724 6.724 7.532 -0.808 RESID 101 (A): N 119.416 119.416 118.415 1.001 RESID 101 (A): HA 3.795 3.795 4.295 -0.500 RESID 101 (A): C 179.576 179.576 179.186 0.390 RESID 101 (A): CA 54.401 54.401 54.255 0.146 RESID 101 (A): CB 18.353 18.353 19.179 -0.826 RESID 101 (A): H 8.539 8.539 7.649 0.890 RESID 102 (T): N 101.974 101.974 110.731 -8.757 RESID 102 (T): HA 4.157 4.157 3.250 0.907 RESID 102 (T): C 172.872 172.872 175.637 -2.765 RESID 102 (T): CA 61.954 61.954 64.655 -2.701 RESID 102 (T): CB 69.403 69.403 68.447 0.956 RESID 102 (T): H 7.810 7.810 7.974 -0.164 RESID 103 (N): N 118.372 118.372 117.854 0.518 RESID 103 (N): HA 4.767 4.767 4.658 0.109 RESID 103 (N): C 173.663 173.663 175.884 -2.221 RESID 103 (N): CA 52.469 52.469 53.626 -1.157 RESID 103 (N): CB 41.376 41.376 38.639 2.737 RESID 103 (N): H 6.968 6.968 7.495 -0.527 N HA C CA CB H RESID 3 (V): 5.410 -0.269 -0.094 0.135 -0.255 0.263 RESID 4 (E): 0.394 0.022 1.261 -0.502 -0.903 -0.138 RESID 5 (K): 3.024 -0.230 1.723 1.545 0.414 -0.143 RESID 6 (G): 0.004 ----- -1.533 -0.311 ----- 0.734 RESID 7 (K): 3.960 -1.221 -0.706 0.261 0.805 0.060 RESID 8 (K): -1.900 -0.265 0.081 0.863 0.145 -0.862 RESID 9 (I): -0.329 -0.267 -0.687 3.040 0.586 0.199 RESID 10 (F): -1.633 -0.311 0.881 0.246 0.104 0.882 RESID 11 (I): 3.437 -0.439 1.426 0.852 -0.297 0.271 RESID 12 (M): -0.560 -0.024 0.616 0.508 0.325 0.489 RESID 13 (K): -0.845 0.452 0.848 -0.550 0.545 0.679 RESID 14 (C): 0.146 0.763 2.062 -4.459 7.105 0.096 RESID 15 (S): -4.104 -0.116 -1.540 -0.831 -0.662 -0.840 RESID 16 (Q): 2.415 -0.160 -0.456 -0.265 -0.120 0.281 RESID 17 (C): -1.148 -0.429 -2.549 -5.282 8.239 -1.071 RESID 18 (H): -4.880 -1.587 ----- -1.760 -1.377 -1.922 RESID 19 (T): -0.595 -0.655 0.713 -2.105 0.141 -0.583 RESID 20 (V): -3.847 -1.077 -0.822 0.409 1.472 -0.767 RESID 21 (E): ----- -0.506 1.682 2.043 -2.887 ----- RESID 22 (K): -1.426 -0.636 0.157 -0.034 -1.495 -0.060 RESID 23 (G): 4.799 ----- 0.486 0.480 ----- 0.487 RESID 24 (G): -0.912 ----- -0.638 -0.581 ----- 0.151 RESID 25 (K): -2.131 -0.677 3.951 1.234 -3.718 0.074 RESID 26 (H): 4.340 -0.680 0.179 0.738 -0.501 0.237 RESID 27 (K): 2.248 -0.183 -0.758 0.227 -4.447 -0.866 RESID 28 (T): ----- -0.106 -0.121 2.150 0.558 ----- RESID 29 (G): -1.309 ----- -2.029 -1.139 ----- -0.003 RESID 30 (P): ----- -0.169 ----- -1.982 -1.978 ----- RESID 31 (N): ----- -0.692 -0.031 1.018 0.938 1.471 RESID 32 (L): 5.889 -0.070 -1.334 -3.091 1.262 -0.379 RESID 33 (H): 0.901 -0.831 1.810 3.497 0.353 -0.989 RESID 34 (G): 5.754 ----- 0.541 0.462 ----- 0.337 RESID 35 (L): -4.963 -0.758 0.833 0.830 1.233 -0.665 RESID 36 (F): -3.992 -0.985 0.136 0.696 -1.910 0.524 RESID 37 (G): 0.773 ----- 0.034 -0.189 ----- 0.267 RESID 38 (R): 4.235 -0.278 -0.566 1.664 -0.189 0.638 RESID 39 (K): 2.480 0.691 -4.907 -0.655 0.916 -0.381 RESID 40 (T): -2.176 -0.017 -0.341 -1.639 -1.045 -0.231 RESID 41 (G): 0.517 ----- 0.269 -0.120 ----- 0.128 RESID 42 (Q): -4.846 -0.145 -0.254 0.864 1.001 0.268 RESID 43 (A): 0.217 0.034 -0.624 -0.877 -0.010 0.112 RESID 44 (P): ----- 0.027 0.798 -1.309 0.506 ----- RESID 45 (G): 1.105 ----- -0.362 -0.320 ----- 0.233 RESID 46 (Y): 0.817 -0.549 1.151 0.167 -1.442 -0.411 RESID 50 (A): -3.149 -0.258 -0.089 0.520 -1.341 -0.050 RESID 51 (A): ----- 0.006 -0.634 -0.945 -0.094 ----- RESID 52 (N): 0.864 -0.167 -0.986 0.184 1.207 0.547 RESID 53 (K): -1.007 -0.121 -0.473 -1.377 0.173 0.538 RESID 54 (N): 1.282 -0.196 -0.561 -2.083 -0.624 0.232 RESID 55 (K): 1.984 -0.339 0.451 0.925 -3.139 0.126 RESID 56 (G): ----- ----- ----- 1.076 ----- ----- RESID 57 (I): ----- -0.322 -1.084 -0.297 -2.965 ----- RESID 58 (I): -0.752 0.127 1.026 -2.088 0.232 -0.145 RESID 59 (W): 0.970 0.454 0.177 0.427 1.074 1.110 RESID 60 (G): 0.551 ----- -1.677 -1.263 ----- -0.965 RESID 61 (E): 1.325 -0.275 -0.218 2.056 -0.401 0.702 RESID 62 (D): 0.968 -0.324 2.582 1.675 -1.127 0.011 RESID 63 (T): 2.999 -0.432 2.083 0.368 -1.225 0.460 RESID 64 (L): -1.665 0.067 -0.246 -0.200 0.573 0.008 RESID 65 (M): 1.601 -0.185 -0.136 -2.184 -1.447 -0.088 RESID 66 (E): -2.487 -0.161 0.029 -0.783 0.800 -1.586 RESID 67 (Y): -1.124 -0.621 -1.259 -1.148 1.439 0.193 RESID 68 (L): -9.234 -0.902 -2.073 -1.643 -0.517 -0.179 RESID 69 (E): -1.333 -0.395 0.377 -0.574 -1.077 -1.794 RESID 70 (N): -6.444 -1.203 -0.970 -0.001 -1.712 -1.555 RESID 71 (P): ----- -0.717 -1.681 0.384 -1.896 ----- RESID 72 (K): -2.329 -0.735 -0.610 -1.410 0.334 -1.156 RESID 73 (K): 1.176 -0.430 -0.205 -0.670 0.125 -0.991 RESID 74 (Y): 0.033 -0.400 1.185 1.100 -3.244 -0.641 RESID 75 (I): -4.063 -0.560 5.796 -0.292 -4.075 -0.231 RESID 76 (P): ----- -0.174 1.740 0.178 -0.845 ----- RESID 77 (G): -1.272 ----- 0.678 0.326 ----- 0.840 RESID 78 (T): 1.793 0.092 -1.526 -0.540 -1.407 -0.493 RESID 79 (K): ----- -0.064 -0.749 -0.347 -0.367 ----- RESID 80 (M): 1.209 -1.572 -3.770 0.881 -4.262 -0.411 RESID 81 (I): 1.738 -0.704 -1.539 -0.442 -0.053 -0.320 RESID 82 (F): 0.027 -0.435 -0.572 -0.530 -1.057 -1.305 RESID 83 (V): -1.263 -0.503 -1.130 1.025 -0.577 -0.102 RESID 84 (G): ----- ----- -0.821 -1.609 ----- ----- RESID 85 (I): -1.720 -0.074 -1.508 -2.440 1.134 -0.561 RESID 86 (K): -0.915 -0.267 1.773 1.639 -0.437 -0.184 RESID 87 (K): 0.673 -0.267 0.334 2.122 -1.058 0.124 RESID 88 (K): 6.013 -0.647 -0.427 1.308 -0.374 0.363 RESID 89 (E): -3.283 -0.195 -0.706 0.330 -0.466 0.723 RESID 90 (E): -1.288 0.117 -0.191 -0.938 0.548 -2.269 RESID 91 (R): -0.076 -0.279 -0.330 1.818 1.476 -0.361 RESID 92 (A): -1.639 -0.284 1.541 0.841 -0.826 0.995 RESID 93 (D): 1.675 -0.346 -0.627 0.631 -1.331 0.579 RESID 94 (L): -1.080 0.098 -0.517 0.263 -0.568 -0.308 RESID 95 (I): 2.154 -0.077 -1.063 1.132 0.234 0.737 RESID 96 (A): -0.178 0.094 1.460 -0.091 -1.091 0.609 RESID 97 (Y): -1.852 0.130 -1.042 1.702 -1.214 0.272 RESID 98 (L): 0.442 0.043 0.141 -0.371 0.296 0.502 RESID 99 (K): 4.874 -0.751 -2.295 -0.062 0.128 1.072 RESID 100 (K): -2.413 0.001 0.142 -0.926 0.918 -0.808 RESID 101 (A): 1.001 -0.500 0.390 0.146 -0.826 0.890 RESID 102 (T): -8.757 0.907 -2.765 -2.701 0.956 -0.164 RESID 103 (N): 0.518 0.109 -2.221 -1.157 2.737 -0.527 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 87 Average Difference: 0.108 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.637 ppm Count: 111 Average Difference: 0.302 +/- 0.563 ppm DATA CS_STAT_INFO C RMS: 1.457 ppm Count: 96 Average Difference: 0.139 +/- 1.458 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 99 Average Difference: 0.102 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 87 Average Difference: 0.280 +/- 1.839 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 88 Average Difference: 0.068 +/- 0.725 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.075 3.616 RESID 2 (D): HA 4.775 4.775 4.895 -0.120 RESID 2 (D): C 175.662 175.662 175.559 0.103 RESID 2 (D): CA 52.772 52.772 52.606 0.166 RESID 2 (D): CB 42.313 42.313 43.928 -1.615 RESID 2 (D): H 9.541 9.541 8.694 0.847 RESID 3 (V): N 123.739 123.739 118.869 4.870 RESID 3 (V): HA 3.550 3.550 3.961 -0.411 RESID 3 (V): C 177.302 177.302 177.470 -0.168 RESID 3 (V): CA 65.946 65.946 65.349 0.597 RESID 3 (V): CB 31.965 31.965 32.316 -0.350 RESID 3 (V): H 8.569 8.569 8.404 0.165 RESID 4 (E): N 120.310 120.310 119.282 1.028 RESID 4 (E): HA 4.008 4.008 4.044 -0.036 RESID 4 (E): C 180.515 180.515 179.013 1.502 RESID 4 (E): CA 58.963 58.963 59.136 -0.173 RESID 4 (E): CB 28.479 28.479 29.377 -0.897 RESID 4 (E): H 8.083 8.083 8.104 -0.021 RESID 5 (K): N 121.058 121.058 118.659 2.399 RESID 5 (K): HA 3.899 3.899 4.143 -0.244 RESID 5 (K): C 180.515 180.515 178.986 1.529 RESID 5 (K): CA 59.459 59.459 57.790 1.669 RESID 5 (K): CB 32.454 32.454 32.072 0.382 RESID 5 (K): H 8.096 8.096 7.764 0.332 RESID 6 (G): N 107.193 107.193 107.475 -0.282 RESID 6 (G): C 174.012 174.012 175.798 -1.786 RESID 6 (G): CA 46.479 46.479 46.444 0.035 RESID 6 (G): H 8.709 8.709 7.908 0.801 RESID 7 (K): N 124.124 124.124 121.188 2.936 RESID 7 (K): HA 2.160 2.160 2.867 -0.707 RESID 7 (K): C 177.457 177.457 178.702 -1.245 RESID 7 (K): CA 59.052 59.052 59.778 -0.726 RESID 7 (K): CB 32.105 32.105 31.898 0.206 RESID 7 (K): H 8.039 8.039 8.051 -0.012 RESID 8 (K): N 116.732 116.732 118.131 -1.399 RESID 8 (K): HA 3.815 3.815 4.067 -0.252 RESID 8 (K): C 179.228 179.228 179.001 0.227 RESID 8 (K): CA 59.322 59.322 59.160 0.162 RESID 8 (K): CB 31.815 31.815 32.215 -0.400 RESID 8 (K): H 6.958 6.958 7.661 -0.703 RESID 9 (I): N 119.269 119.269 119.579 -0.310 RESID 9 (I): HA 3.719 3.719 3.938 -0.219 RESID 9 (I): C 177.006 177.006 177.808 -0.802 RESID 9 (I): CA 65.105 65.105 62.121 2.984 RESID 9 (I): CB 37.562 37.562 36.955 0.607 RESID 9 (I): H 7.681 7.681 7.499 0.182 RESID 10 (F): N 120.908 120.908 122.213 -1.305 RESID 10 (F): HA 3.973 3.973 4.342 -0.369 RESID 10 (F): C 178.820 178.820 177.499 1.321 RESID 10 (F): CA 62.164 62.164 61.768 0.396 RESID 10 (F): CB 39.377 39.377 40.016 -0.639 RESID 10 (F): H 8.635 8.635 7.747 0.888 RESID 11 (I): N 121.053 121.053 118.012 3.041 RESID 11 (I): HA 3.316 3.316 3.883 -0.567 RESID 11 (I): C 178.867 178.867 177.352 1.515 RESID 11 (I): CA 65.622 65.622 64.302 1.320 RESID 11 (I): CB 37.617 37.617 37.998 -0.382 RESID 11 (I): H 8.834 8.834 8.581 0.253 RESID 12 (M): N 117.328 117.328 118.133 -0.805 RESID 12 (M): HA 4.219 4.219 4.236 -0.017 RESID 12 (M): C 177.972 177.972 177.169 0.803 RESID 12 (M): CA 58.560 58.560 58.201 0.359 RESID 12 (M): CB 33.675 33.675 33.278 0.397 RESID 12 (M): H 8.047 8.047 7.879 0.168 RESID 13 (K): N 113.452 113.452 114.785 -1.333 RESID 13 (K): HA 4.935 4.935 4.441 0.494 RESID 13 (K): C 177.353 177.353 177.215 0.138 RESID 13 (K): CA 57.260 57.260 57.517 -0.257 RESID 13 (K): CB 35.199 35.199 35.049 0.150 RESID 13 (K): H 9.016 9.016 7.849 1.167 RESID 14 (C): N 115.390 115.390 118.106 -2.716 RESID 14 (C): HA 5.296 5.296 4.476 0.820 RESID 14 (C): C 177.723 177.723 175.557 2.166 RESID 14 (C): CA 54.119 54.119 59.773 -5.654 RESID 14 (C): CB 36.784 36.784 28.553 8.231 RESID 14 (C): H 8.130 8.130 8.527 -0.397 RESID 15 (S): N 114.347 114.347 118.010 -3.663 RESID 15 (S): HA 3.768 3.768 4.277 -0.509 RESID 15 (S): C 174.272 174.272 176.202 -1.930 RESID 15 (S): CA 60.587 60.587 62.187 -1.600 RESID 15 (S): CB 62.483 62.483 63.258 -0.775 RESID 15 (S): H 7.297 7.297 7.924 -0.627 RESID 16 (Q): N 120.608 120.608 117.081 3.527 RESID 16 (Q): HA 3.909 3.909 4.147 -0.238 RESID 16 (Q): C 176.559 176.559 176.084 0.475 RESID 16 (Q): CA 57.938 57.938 57.895 0.043 RESID 16 (Q): CB 27.900 27.900 27.871 0.029 RESID 16 (Q): H 8.879 8.879 8.790 0.089 RESID 17 (C): N 112.857 112.857 116.763 -3.906 RESID 17 (C): HA 4.084 4.084 4.525 -0.441 RESID 17 (C): C 171.419 171.419 173.944 -2.525 RESID 17 (C): CA 53.967 53.967 59.283 -5.316 RESID 17 (C): CB 38.172 38.172 30.234 7.938 RESID 17 (C): H 6.805 6.805 7.736 -0.931 RESID 18 (H): N 113.603 113.603 118.664 -5.061 RESID 18 (H): HA 3.622 3.622 5.305 -1.683 RESID 18 (H): CA 53.514 53.514 55.471 -1.957 RESID 18 (H): CB 31.916 31.916 32.060 -0.145 RESID 18 (H): H 6.223 6.223 8.338 -2.115 RESID 19 (T): N 109.280 109.280 115.538 -6.258 RESID 19 (T): HA 4.413 4.413 4.952 -0.539 RESID 19 (T): C 174.026 174.026 173.695 0.331 RESID 19 (T): CA 58.557 58.557 62.026 -3.469 RESID 19 (T): CB 71.176 71.176 71.897 -0.721 RESID 19 (T): H 7.636 7.636 8.290 -0.654 RESID 20 (V): N 110.620 110.620 119.546 -8.926 RESID 20 (V): HA 3.765 3.765 4.666 -0.901 RESID 20 (V): C 173.470 173.470 175.710 -2.240 RESID 20 (V): CA 60.794 60.794 60.934 -0.140 RESID 20 (V): CB 33.427 33.427 32.613 0.814 RESID 20 (V): H 7.675 7.675 8.537 -0.862 RESID 21 (E): HA 4.134 4.134 4.117 0.017 RESID 21 (E): C 177.538 177.538 176.519 1.019 RESID 21 (E): CA 56.452 56.452 56.785 -0.333 RESID 21 (E): CB 29.646 29.646 30.399 -0.753 RESID 22 (K): N 126.123 126.123 122.989 3.134 RESID 22 (K): HA 3.052 3.052 3.749 -0.697 RESID 22 (K): C 177.538 177.538 178.227 -0.689 RESID 22 (K): CA 57.749 57.749 57.891 -0.141 RESID 22 (K): CB 30.941 30.941 32.193 -1.252 RESID 22 (K): H 8.717 8.717 8.544 0.173 RESID 23 (G): N 117.177 117.177 111.733 5.444 RESID 23 (G): C 174.531 174.531 174.348 0.183 RESID 23 (G): CA 44.906 44.906 44.849 0.057 RESID 23 (G): H 9.078 9.078 8.709 0.369 RESID 24 (G): N 107.042 107.042 109.732 -2.690 RESID 24 (G): C 172.234 172.234 173.709 -1.475 RESID 24 (G): CA 44.146 44.146 44.883 -0.737 RESID 24 (G): H 7.730 7.730 7.681 0.049 RESID 25 (K): N 118.452 118.452 122.792 -4.340 RESID 25 (K): HA 3.833 3.833 4.714 -0.881 RESID 25 (K): C 178.209 178.209 175.858 2.351 RESID 25 (K): CA 55.712 55.712 55.386 0.326 RESID 25 (K): CB 32.861 32.861 34.379 -1.518 RESID 25 (K): H 8.222 8.222 8.476 -0.254 RESID 26 (H): N 122.465 122.465 124.948 -2.483 RESID 26 (H): HA 4.192 4.192 4.688 -0.496 RESID 26 (H): C 175.081 175.081 175.105 -0.024 RESID 26 (H): CA 55.813 55.813 57.511 -1.698 RESID 26 (H): CB 30.173 30.173 30.228 -0.055 RESID 26 (H): H 8.545 8.545 8.658 -0.113 RESID 27 (K): N 126.571 126.571 124.542 2.029 RESID 27 (K): HA 4.370 4.370 4.638 -0.268 RESID 27 (K): C 175.781 175.781 176.346 -0.565 RESID 27 (K): CA 55.066 55.066 55.436 -0.370 RESID 27 (K): CB 30.731 30.731 33.513 -2.781 RESID 27 (K): H 7.439 7.439 7.835 -0.396 RESID 28 (T): HA 4.017 4.017 4.175 -0.158 RESID 28 (T): C 174.931 174.931 175.341 -0.410 RESID 28 (T): CA 67.083 67.083 64.387 2.696 RESID 28 (T): CB 69.766 69.766 68.817 0.949 RESID 29 (G): N 106.150 106.150 107.950 -1.800 RESID 29 (G): C 169.328 169.328 171.456 -2.128 RESID 29 (G): CA 40.882 40.882 43.129 -2.247 RESID 29 (G): H 7.548 7.548 7.254 0.294 RESID 30 (P): HA 3.590 3.590 4.478 -0.888 RESID 30 (P): CA 60.269 60.269 61.694 -1.425 RESID 30 (P): CB 31.020 31.020 33.148 -2.128 RESID 31 (N): HA 4.023 4.023 4.398 -0.375 RESID 31 (N): C 176.303 176.303 176.826 -0.523 RESID 31 (N): CA 54.344 54.344 54.846 -0.502 RESID 31 (N): CB 39.785 39.785 38.566 1.219 RESID 31 (N): H 10.198 10.198 7.325 2.873 RESID 32 (L): N 121.653 121.653 114.360 7.293 RESID 32 (L): HA 3.867 3.867 3.736 0.131 RESID 32 (L): C 174.533 174.533 175.010 -0.477 RESID 32 (L): CA 53.287 53.287 55.253 -1.966 RESID 32 (L): CB 42.520 42.520 40.933 1.587 RESID 32 (L): H 7.889 7.889 7.683 0.206 RESID 33 (H): N 119.860 119.860 117.432 2.428 RESID 33 (H): HA 3.707 3.707 4.187 -0.480 RESID 33 (H): C 176.992 176.992 175.984 1.008 RESID 33 (H): CA 60.491 60.491 58.593 1.898 RESID 33 (H): CB 28.223 28.223 29.989 -1.766 RESID 33 (H): H 7.445 7.445 7.524 -0.079 RESID 34 (G): N 114.645 114.645 113.840 0.805 RESID 34 (G): C 174.473 174.473 174.579 -0.106 RESID 34 (G): CA 45.713 45.713 46.203 -0.490 RESID 34 (G): H 8.763 8.763 8.244 0.519 RESID 35 (L): N 117.774 117.774 119.758 -1.984 RESID 35 (L): HA 3.527 3.527 4.030 -0.503 RESID 35 (L): C 176.507 176.507 176.362 0.145 RESID 35 (L): CA 57.459 57.459 57.314 0.145 RESID 35 (L): CB 43.808 43.808 42.535 1.273 RESID 35 (L): H 7.010 7.010 7.391 -0.381 RESID 36 (F): N 113.600 113.600 116.973 -3.373 RESID 36 (F): HA 3.848 3.848 4.611 -0.763 RESID 36 (F): C 176.553 176.553 177.028 -0.475 RESID 36 (F): CA 59.702 59.702 59.501 0.202 RESID 36 (F): CB 36.223 36.223 38.484 -2.261 RESID 36 (F): H 8.694 8.694 8.108 0.586 RESID 37 (G): N 112.857 112.857 112.338 0.519 RESID 37 (G): C 173.382 173.382 173.555 -0.173 RESID 37 (G): CA 44.455 44.455 44.914 -0.459 RESID 37 (G): H 8.839 8.839 8.746 0.093 RESID 38 (R): N 124.035 124.035 119.696 4.339 RESID 38 (R): HA 4.449 4.449 4.770 -0.321 RESID 38 (R): C 174.415 174.415 175.087 -0.672 RESID 38 (R): CA 55.764 55.764 54.350 1.414 RESID 38 (R): CB 32.411 32.411 32.434 -0.023 RESID 38 (R): H 8.215 8.215 7.713 0.502 RESID 39 (K): N 123.290 123.290 122.029 1.261 RESID 39 (K): HA 4.847 4.847 4.131 0.716 RESID 39 (K): C 172.219 172.219 176.193 -3.974 RESID 39 (K): CA 55.199 55.199 56.367 -1.168 RESID 39 (K): CB 33.682 33.682 33.318 0.364 RESID 39 (K): H 8.147 8.147 8.479 -0.332 RESID 40 (T): N 113.158 113.158 112.458 0.700 RESID 40 (T): HA 4.463 4.463 4.654 -0.192 RESID 40 (T): C 175.638 175.638 175.428 0.210 RESID 40 (T): CA 61.920 61.920 60.223 1.697 RESID 40 (T): CB 68.539 68.539 71.185 -2.646 RESID 40 (T): H 7.804 7.804 8.094 -0.290 RESID 41 (G): N 111.811 111.811 107.333 4.478 RESID 41 (G): C 174.720 174.720 174.988 -0.268 RESID 41 (G): CA 46.409 46.409 46.807 -0.398 RESID 41 (G): H 9.040 9.040 8.299 0.741 RESID 42 (Q): N 117.180 117.180 116.828 0.352 RESID 42 (Q): HA 4.354 4.354 4.674 -0.320 RESID 42 (Q): C 175.152 175.152 174.553 0.599 RESID 42 (Q): CA 54.615 54.615 54.596 0.019 RESID 42 (Q): CB 28.977 28.977 30.052 -1.075 RESID 42 (Q): H 8.084 8.084 8.051 0.033 RESID 43 (A): N 125.825 125.825 124.090 1.735 RESID 43 (A): HA 4.536 4.536 4.834 -0.298 RESID 43 (A): C 175.308 175.308 175.289 0.019 RESID 43 (A): CA 49.991 49.991 49.864 0.127 RESID 43 (A): CB 18.488 18.488 19.985 -1.497 RESID 43 (A): H 8.063 8.063 7.966 0.097 RESID 44 (P): HA 4.356 4.356 4.266 0.090 RESID 44 (P): C 178.294 178.294 178.069 0.225 RESID 44 (P): CA 63.456 63.456 64.482 -1.026 RESID 44 (P): CB 31.514 31.514 32.149 -0.635 RESID 45 (G): N 112.024 112.024 107.259 4.765 RESID 45 (G): C 173.301 173.301 174.004 -0.703 RESID 45 (G): CA 45.350 45.350 45.601 -0.251 RESID 45 (G): H 8.831 8.831 8.415 0.416 RESID 46 (Y): N 120.307 120.307 119.190 1.117 RESID 46 (Y): HA 4.192 4.192 4.934 -0.742 RESID 46 (Y): C 174.910 174.910 174.732 0.178 RESID 46 (Y): CA 57.515 57.515 56.153 1.362 RESID 46 (Y): CB 39.539 39.539 40.721 -1.182 RESID 46 (Y): H 7.661 7.661 7.479 0.182 RESID 50 (A): N 125.381 125.381 128.356 -2.975 RESID 50 (A): HA 4.166 4.166 4.431 -0.265 RESID 50 (A): C 178.430 178.430 179.025 -0.595 RESID 50 (A): CA 53.813 53.813 53.831 -0.018 RESID 50 (A): CB 17.942 17.942 19.240 -1.298 RESID 50 (A): H 8.507 8.507 8.594 -0.087 RESID 51 (A): HA 3.993 3.993 4.024 -0.031 RESID 51 (A): C 178.634 178.634 179.765 -1.131 RESID 51 (A): CA 53.932 53.932 54.994 -1.062 RESID 51 (A): CB 18.249 18.249 18.237 0.012 RESID 52 (N): N 117.178 117.178 115.068 2.110 RESID 52 (N): HA 4.329 4.329 4.534 -0.205 RESID 52 (N): C 176.255 176.255 177.697 -1.442 RESID 52 (N): CA 55.769 55.769 55.503 0.266 RESID 52 (N): CB 39.253 39.253 38.292 0.961 RESID 52 (N): H 8.286 8.286 8.261 0.025 RESID 53 (K): N 120.164 120.164 120.283 -0.119 RESID 53 (K): HA 3.728 3.728 4.155 -0.427 RESID 53 (K): C 177.676 177.676 176.850 0.826 RESID 53 (K): CA 58.402 58.402 58.948 -0.546 RESID 53 (K): CB 32.296 32.296 32.984 -0.688 RESID 53 (K): H 8.152 8.152 8.004 0.148 RESID 54 (N): N 116.286 116.286 116.734 -0.448 RESID 54 (N): HA 4.389 4.389 4.654 -0.265 RESID 54 (N): C 175.501 175.501 176.908 -1.407 RESID 54 (N): CA 53.488 53.488 54.790 -1.302 RESID 54 (N): CB 38.101 38.101 39.164 -1.063 RESID 54 (N): H 8.553 8.553 8.099 0.454 RESID 55 (K): N 121.354 121.354 120.561 0.793 RESID 55 (K): HA 4.032 4.032 4.262 -0.230 RESID 55 (K): C 177.422 177.422 177.052 0.370 RESID 55 (K): CA 56.818 56.818 57.200 -0.382 RESID 55 (K): CB 31.536 31.536 32.826 -1.290 RESID 55 (K): H 7.634 7.634 8.228 -0.594 RESID 56 (G): CA 46.052 46.052 45.402 0.650 RESID 57 (I): HA 4.042 4.042 4.339 -0.297 RESID 57 (I): C 173.923 173.923 174.165 -0.242 RESID 57 (I): CA 58.621 58.621 59.021 -0.400 RESID 57 (I): CB 38.366 38.366 40.182 -1.817 RESID 58 (I): N 121.053 121.053 121.725 -0.672 RESID 58 (I): HA 4.082 4.082 4.040 0.042 RESID 58 (I): C 177.495 177.495 175.013 2.482 RESID 58 (I): CA 58.867 58.867 59.563 -0.696 RESID 58 (I): CB 38.504 38.504 41.280 -2.776 RESID 58 (I): H 7.988 7.988 7.979 0.009 RESID 59 (W): N 130.896 130.896 128.001 2.895 RESID 59 (W): HA 4.829 4.829 4.540 0.289 RESID 59 (W): C 175.793 175.793 175.734 0.059 RESID 59 (W): CA 57.229 57.229 56.666 0.563 RESID 59 (W): CB 29.908 29.908 29.077 0.831 RESID 59 (W): H 8.931 8.931 7.963 0.968 RESID 60 (G): N 111.218 111.218 110.391 0.827 RESID 60 (G): C 171.636 171.636 173.397 -1.761 RESID 60 (G): CA 44.214 44.214 45.819 -1.605 RESID 60 (G): H 7.839 7.839 8.606 -0.767 RESID 61 (E): N 120.606 120.606 119.580 1.026 RESID 61 (E): HA 3.858 3.858 4.071 -0.213 RESID 61 (E): C 177.011 177.011 178.251 -1.240 RESID 61 (E): CA 62.088 62.088 59.873 2.215 RESID 61 (E): CB 29.364 29.364 29.880 -0.516 RESID 61 (E): H 9.619 9.619 8.736 0.883 RESID 62 (D): N 114.943 114.943 114.608 0.335 RESID 62 (D): HA 4.334 4.334 4.571 -0.237 RESID 62 (D): C 179.228 179.228 176.136 3.092 RESID 62 (D): CA 57.208 57.208 54.793 2.415 RESID 62 (D): CB 39.477 39.477 40.222 -0.745 RESID 62 (D): H 8.396 8.396 8.620 -0.224 RESID 63 (T): N 112.857 112.857 107.551 5.306 RESID 63 (T): HA 4.116 4.116 4.598 -0.482 RESID 63 (T): C 177.971 177.971 175.582 2.389 RESID 63 (T): CA 63.601 63.601 62.700 0.901 RESID 63 (T): CB 68.918 68.918 70.735 -1.817 RESID 63 (T): H 8.246 8.246 7.623 0.623 RESID 64 (L): N 121.355 121.355 123.715 -2.360 RESID 64 (L): HA 4.233 4.233 4.213 0.020 RESID 64 (L): C 178.628 178.628 178.837 -0.209 RESID 64 (L): CA 58.314 58.314 58.605 -0.291 RESID 64 (L): CB 42.355 42.355 42.084 0.271 RESID 64 (L): H 8.809 8.809 9.020 -0.211 RESID 65 (M): N 118.519 118.519 117.505 1.014 RESID 65 (M): HA 3.896 3.896 4.026 -0.130 RESID 65 (M): C 177.782 177.782 178.007 -0.225 RESID 65 (M): CA 57.910 57.910 60.134 -2.224 RESID 65 (M): CB 31.019 31.019 32.554 -1.535 RESID 65 (M): H 7.934 7.934 7.660 0.274 RESID 66 (E): N 117.027 117.027 118.845 -1.818 RESID 66 (E): HA 3.958 3.958 4.099 -0.141 RESID 66 (E): C 178.928 178.928 178.466 0.462 RESID 66 (E): CA 58.103 58.103 58.202 -0.099 RESID 66 (E): CB 29.676 29.676 29.078 0.599 RESID 66 (E): H 6.795 6.795 8.262 -1.467 RESID 67 (Y): N 120.608 120.608 121.972 -1.364 RESID 67 (Y): HA 3.501 3.501 3.655 -0.154 RESID 67 (Y): C 176.312 176.312 177.652 -1.340 RESID 67 (Y): CA 59.911 59.911 61.347 -1.436 RESID 67 (Y): CB 40.118 40.118 38.670 1.448 RESID 67 (Y): H 8.170 8.170 7.921 0.249 RESID 68 (L): N 109.278 109.278 118.569 -9.291 RESID 68 (L): HA 2.986 2.986 3.853 -0.867 RESID 68 (L): C 176.652 176.652 178.934 -2.282 RESID 68 (L): CA 55.211 55.211 57.157 -1.946 RESID 68 (L): CB 41.188 41.188 41.550 -0.362 RESID 68 (L): H 8.108 8.108 8.441 -0.333 RESID 69 (E): N 119.118 119.118 119.888 -0.770 RESID 69 (E): HA 3.860 3.860 4.243 -0.383 RESID 69 (E): C 176.033 176.033 176.002 0.031 RESID 69 (E): CA 58.526 58.526 59.080 -0.553 RESID 69 (E): CB 29.549 29.549 30.437 -0.888 RESID 69 (E): H 6.783 6.783 8.254 -1.471 RESID 70 (N): N 105.553 105.553 111.047 -5.494 RESID 70 (N): HA 4.131 4.131 5.383 -1.252 RESID 70 (N): C 172.247 172.247 173.025 -0.778 RESID 70 (N): CA 51.365 51.365 51.394 -0.029 RESID 70 (N): CB 36.797 36.797 38.669 -1.872 RESID 70 (N): H 6.092 6.092 7.754 -1.662 RESID 71 (P): HA 3.517 3.517 4.041 -0.524 RESID 71 (P): C 176.414 176.414 178.112 -1.698 RESID 71 (P): CA 65.672 65.672 65.226 0.446 RESID 71 (P): CB 29.935 29.935 31.744 -1.809 RESID 72 (K): N 113.454 113.454 115.887 -2.433 RESID 72 (K): HA 3.715 3.715 4.302 -0.587 RESID 72 (K): C 177.234 177.234 178.294 -1.060 RESID 72 (K): CA 57.046 57.046 57.936 -0.890 RESID 72 (K): CB 31.565 31.565 30.723 0.842 RESID 72 (K): H 7.457 7.457 8.299 -0.842 RESID 73 (K): N 118.522 118.522 120.181 -1.659 RESID 73 (K): HA 3.790 3.790 4.287 -0.497 RESID 73 (K): C 176.890 176.890 177.592 -0.702 RESID 73 (K): CA 57.407 57.407 57.740 -0.333 RESID 73 (K): CB 32.899 32.899 33.011 -0.112 RESID 73 (K): H 6.855 6.855 7.546 -0.691 RESID 74 (Y): N 118.674 118.674 119.367 -0.693 RESID 74 (Y): HA 4.231 4.231 4.321 -0.090 RESID 74 (Y): C 175.794 175.794 175.571 0.223 RESID 74 (Y): CA 60.721 60.721 61.231 -0.510 RESID 74 (Y): CB 39.536 39.536 40.188 -0.652 RESID 74 (Y): H 7.219 7.219 8.132 -0.913 RESID 75 (I): N 114.346 114.346 118.188 -3.842 RESID 75 (I): HA 4.067 4.067 4.573 -0.506 RESID 75 (I): C 179.773 179.773 174.037 5.736 RESID 75 (I): CA 58.474 58.474 56.825 1.649 RESID 75 (I): CB 37.615 37.615 38.687 -1.072 RESID 75 (I): H 8.189 8.189 8.309 -0.120 RESID 76 (P): HA 4.477 4.477 4.829 -0.352 RESID 76 (P): C 178.583 178.583 177.140 1.443 RESID 76 (P): CA 64.021 64.021 62.781 1.240 RESID 76 (P): CB 31.137 31.137 30.299 0.838 RESID 77 (G): N 108.831 108.831 111.037 -2.206 RESID 77 (G): C 174.866 174.866 174.254 0.612 RESID 77 (G): CA 44.314 44.314 45.431 -1.117 RESID 77 (G): H 8.563 8.563 8.323 0.240 RESID 78 (T): N 115.541 115.541 116.404 -0.863 RESID 78 (T): HA 4.226 4.226 4.388 -0.162 RESID 78 (T): C 173.114 173.114 175.740 -2.626 RESID 78 (T): CA 61.759 61.759 63.017 -1.258 RESID 78 (T): CB 67.910 67.910 69.842 -1.932 RESID 78 (T): H 7.922 7.922 7.846 0.076 RESID 79 (K): HA 4.381 4.381 4.371 0.010 RESID 79 (K): C 175.845 175.845 176.790 -0.945 RESID 79 (K): CA 55.526 55.526 55.943 -0.417 RESID 79 (K): CB 32.303 32.303 32.724 -0.421 RESID 80 (M): N 123.515 123.515 121.904 1.611 RESID 80 (M): HA 2.934 2.934 4.384 -1.450 RESID 80 (M): C 171.833 171.833 175.399 -3.566 RESID 80 (M): CA 55.863 55.863 56.106 -0.243 RESID 80 (M): CB 27.552 27.552 32.694 -5.142 RESID 80 (M): H 7.384 7.384 7.484 -0.100 RESID 81 (I): N 130.146 130.146 129.641 0.505 RESID 81 (I): HA 3.485 3.485 4.219 -0.734 RESID 81 (I): C 173.220 173.220 175.200 -1.980 RESID 81 (I): CA 59.285 59.285 60.603 -1.318 RESID 81 (I): CB 34.612 34.612 35.159 -0.547 RESID 81 (I): H 7.856 7.856 8.695 -0.839 RESID 82 (F): N 123.143 123.143 127.067 -3.924 RESID 82 (F): HA 4.327 4.327 4.899 -0.572 RESID 82 (F): C 174.333 174.333 173.923 0.410 RESID 82 (F): CA 56.578 56.578 57.126 -0.548 RESID 82 (F): CB 40.644 40.644 43.015 -2.371 RESID 82 (F): H 6.529 6.529 8.000 -1.471 RESID 83 (V): N 125.079 125.079 124.703 0.376 RESID 83 (V): HA 3.286 3.286 3.984 -0.698 RESID 83 (V): C 174.444 174.444 175.898 -1.454 RESID 83 (V): CA 64.273 64.273 63.715 0.558 RESID 83 (V): CB 31.352 31.352 31.971 -0.619 RESID 83 (V): H 7.739 7.739 7.791 -0.052 RESID 84 (G): C 172.113 172.113 172.955 -0.842 RESID 84 (G): CA 42.836 42.836 44.735 -1.899 RESID 85 (I): N 120.758 120.758 120.156 0.602 RESID 85 (I): HA 4.136 4.136 4.426 -0.290 RESID 85 (I): C 175.103 175.103 176.616 -1.513 RESID 85 (I): CA 59.390 59.390 59.986 -0.596 RESID 85 (I): CB 39.528 39.528 40.243 -0.715 RESID 85 (I): H 8.327 8.327 8.472 -0.145 RESID 86 (K): N 127.466 127.466 124.614 2.852 RESID 86 (K): HA 3.972 3.972 4.330 -0.358 RESID 86 (K): C 178.442 178.442 176.388 2.054 RESID 86 (K): CA 58.619 58.619 57.608 1.011 RESID 86 (K): CB 32.343 32.343 33.015 -0.672 RESID 86 (K): H 8.518 8.518 8.560 -0.042 RESID 87 (K): N 120.309 120.309 121.154 -0.845 RESID 87 (K): HA 4.247 4.247 4.426 -0.179 RESID 87 (K): C 177.569 177.569 176.877 0.692 RESID 87 (K): CA 56.865 56.865 55.435 1.430 RESID 87 (K): CB 32.531 32.531 32.090 0.441 RESID 87 (K): H 8.368 8.368 8.164 0.204 RESID 88 (K): N 129.999 129.999 127.571 2.428 RESID 88 (K): HA 3.562 3.562 3.930 -0.368 RESID 88 (K): C 177.664 177.664 178.111 -0.447 RESID 88 (K): CA 60.314 60.314 59.843 0.471 RESID 88 (K): CB 32.083 32.083 32.706 -0.623 RESID 88 (K): H 9.151 9.151 8.872 0.279 RESID 89 (E): N 117.925 117.925 115.579 2.346 RESID 89 (E): HA 3.899 3.899 4.124 -0.225 RESID 89 (E): C 177.911 177.911 178.147 -0.236 RESID 89 (E): CA 59.760 59.760 58.854 0.906 RESID 89 (E): CB 28.814 28.814 29.023 -0.210 RESID 89 (E): H 9.462 9.462 8.738 0.724 RESID 90 (E): N 116.437 116.437 119.874 -3.437 RESID 90 (E): HA 4.198 4.198 4.187 0.011 RESID 90 (E): C 178.730 178.730 178.773 -0.043 RESID 90 (E): CA 58.277 58.277 58.691 -0.414 RESID 90 (E): CB 29.990 29.990 29.658 0.332 RESID 90 (E): H 6.347 6.347 7.603 -1.256 RESID 91 (R): N 117.405 117.405 119.313 -1.908 RESID 91 (R): HA 3.740 3.740 4.027 -0.287 RESID 91 (R): C 177.430 177.430 178.168 -0.738 RESID 91 (R): CA 61.182 61.182 58.984 2.197 RESID 91 (R): CB 31.106 31.106 29.588 1.518 RESID 91 (R): H 7.423 7.423 7.742 -0.319 RESID 92 (A): N 120.161 120.161 120.315 -0.154 RESID 92 (A): HA 3.970 3.970 4.149 -0.179 RESID 92 (A): C 181.044 181.044 178.764 2.280 RESID 92 (A): CA 55.281 55.281 54.807 0.474 RESID 92 (A): CB 17.539 17.539 18.374 -0.835 RESID 92 (A): H 8.668 8.668 7.768 0.900 RESID 93 (D): N 122.101 122.101 119.846 2.255 RESID 93 (D): HA 4.208 4.208 4.600 -0.392 RESID 93 (D): C 177.634 177.634 178.016 -0.382 RESID 93 (D): CA 58.147 58.147 57.033 1.114 RESID 93 (D): CB 39.552 39.552 41.436 -1.884 RESID 93 (D): H 8.153 8.153 7.672 0.481 RESID 94 (L): N 121.208 121.208 123.235 -2.027 RESID 94 (L): HA 4.205 4.205 4.116 0.089 RESID 94 (L): C 178.395 178.395 178.952 -0.557 RESID 94 (L): CA 58.295 58.295 58.287 0.008 RESID 94 (L): CB 41.711 41.711 42.289 -0.578 RESID 94 (L): H 8.183 8.183 8.171 0.012 RESID 95 (I): N 120.159 120.159 117.673 2.486 RESID 95 (I): HA 3.609 3.609 3.686 -0.077 RESID 95 (I): C 176.351 176.351 177.372 -1.021 RESID 95 (I): CA 66.222 66.222 65.174 1.048 RESID 95 (I): CB 37.668 37.668 37.490 0.178 RESID 95 (I): H 8.974 8.974 8.617 0.357 RESID 96 (A): N 123.001 123.001 123.266 -0.265 RESID 96 (A): HA 4.026 4.026 3.972 0.054 RESID 96 (A): C 180.700 180.700 179.537 1.163 RESID 96 (A): CA 54.933 54.933 55.029 -0.096 RESID 96 (A): CB 16.970 16.970 17.931 -0.961 RESID 96 (A): H 7.974 7.974 7.625 0.349 RESID 97 (Y): N 118.224 118.224 120.110 -1.886 RESID 97 (Y): HA 4.197 4.197 4.075 0.122 RESID 97 (Y): C 176.278 176.278 177.339 -1.061 RESID 97 (Y): CA 61.456 61.456 59.808 1.648 RESID 97 (Y): CB 36.943 36.943 38.199 -1.256 RESID 97 (Y): H 8.089 8.089 8.185 -0.096 RESID 98 (L): N 119.118 119.118 118.870 0.248 RESID 98 (L): HA 3.334 3.334 3.309 0.025 RESID 98 (L): C 179.188 179.188 179.005 0.183 RESID 98 (L): CA 57.650 57.650 57.862 -0.212 RESID 98 (L): CB 41.645 41.645 41.445 0.200 RESID 98 (L): H 8.982 8.982 8.521 0.461 RESID 99 (K): N 123.889 123.889 118.734 5.155 RESID 99 (K): HA 2.549 2.549 3.446 -0.897 RESID 99 (K): C 176.653 176.653 178.989 -2.336 RESID 99 (K): CA 59.190 59.190 58.915 0.275 RESID 99 (K): CB 31.869 31.869 31.741 0.128 RESID 99 (K): H 8.945 8.945 8.087 0.858 RESID 100 (K): N 116.726 116.726 118.711 -1.985 RESID 100 (K): HA 3.976 3.976 4.044 -0.068 RESID 100 (K): C 178.363 178.363 177.738 0.625 RESID 100 (K): CA 57.655 57.655 58.119 -0.464 RESID 100 (K): CB 33.175 33.175 32.330 0.845 RESID 100 (K): H 6.724 6.724 7.339 -0.615 RESID 101 (A): N 119.416 119.416 118.043 1.373 RESID 101 (A): HA 3.795 3.795 4.210 -0.415 RESID 101 (A): C 179.576 179.576 178.644 0.932 RESID 101 (A): CA 54.401 54.401 54.027 0.374 RESID 101 (A): CB 18.353 18.353 18.938 -0.585 RESID 101 (A): H 8.539 8.539 7.981 0.558 RESID 102 (T): N 101.974 101.974 106.528 -4.554 RESID 102 (T): HA 4.157 4.157 3.611 0.546 RESID 102 (T): C 172.872 172.872 174.699 -1.827 RESID 102 (T): CA 61.954 61.954 61.889 0.065 RESID 102 (T): CB 69.403 69.403 69.908 -0.505 RESID 102 (T): H 7.810 7.810 8.022 -0.212 RESID 103 (N): N 118.372 118.372 118.276 0.096 RESID 103 (N): HA 4.767 4.767 4.758 0.009 RESID 103 (N): C 173.663 173.663 174.562 -0.899 RESID 103 (N): CA 52.469 52.469 53.045 -0.576 RESID 103 (N): CB 41.376 41.376 39.080 2.296 RESID 103 (N): H 6.968 6.968 7.770 -0.802 N HA C CA CB H RESID 3 (V): 4.870 -0.411 -0.168 0.597 -0.350 0.165 RESID 4 (E): 1.028 -0.036 1.502 -0.173 -0.897 -0.021 RESID 5 (K): 2.399 -0.244 1.529 1.669 0.382 0.332 RESID 6 (G): -0.282 ----- -1.786 0.035 ----- 0.801 RESID 7 (K): 2.936 -0.707 -1.245 -0.726 0.206 -0.012 RESID 8 (K): -1.399 -0.252 0.227 0.162 -0.400 -0.703 RESID 9 (I): -0.310 -0.219 -0.802 2.984 0.607 0.182 RESID 10 (F): -1.305 -0.369 1.321 0.396 -0.639 0.888 RESID 11 (I): 3.041 -0.567 1.515 1.320 -0.382 0.253 RESID 12 (M): -0.805 -0.017 0.803 0.359 0.397 0.168 RESID 13 (K): -1.333 0.494 0.138 -0.257 0.150 1.167 RESID 14 (C): -2.716 0.820 2.166 -5.654 8.231 -0.397 RESID 15 (S): -3.663 -0.509 -1.930 -1.600 -0.775 -0.627 RESID 16 (Q): 3.527 -0.238 0.475 0.043 0.029 0.089 RESID 17 (C): -3.906 -0.441 -2.525 -5.316 7.938 -0.931 RESID 18 (H): -5.061 -1.683 ----- -1.957 -0.145 -2.115 RESID 19 (T): -6.258 -0.539 0.331 -3.469 -0.721 -0.654 RESID 20 (V): -8.926 -0.901 -2.240 -0.140 0.814 -0.862 RESID 21 (E): ----- 0.017 1.019 -0.333 -0.753 ----- RESID 22 (K): 3.134 -0.697 -0.689 -0.141 -1.252 0.173 RESID 23 (G): 5.444 ----- 0.183 0.057 ----- 0.369 RESID 24 (G): -2.690 ----- -1.475 -0.737 ----- 0.049 RESID 25 (K): -4.340 -0.881 2.351 0.326 -1.518 -0.254 RESID 26 (H): -2.483 -0.496 -0.024 -1.698 -0.055 -0.113 RESID 27 (K): 2.029 -0.268 -0.565 -0.370 -2.781 -0.396 RESID 28 (T): ----- -0.158 -0.410 2.696 0.949 ----- RESID 29 (G): -1.800 ----- -2.128 -2.247 ----- 0.294 RESID 30 (P): ----- -0.888 ----- -1.425 -2.128 ----- RESID 31 (N): ----- -0.375 -0.523 -0.502 1.219 2.873 RESID 32 (L): 7.293 0.131 -0.477 -1.966 1.587 0.206 RESID 33 (H): 2.428 -0.480 1.008 1.898 -1.766 -0.079 RESID 34 (G): 0.805 ----- -0.106 -0.490 ----- 0.519 RESID 35 (L): -1.984 -0.503 0.145 0.145 1.273 -0.381 RESID 36 (F): -3.373 -0.763 -0.475 0.202 -2.261 0.586 RESID 37 (G): 0.519 ----- -0.173 -0.459 ----- 0.093 RESID 38 (R): 4.339 -0.321 -0.672 1.414 -0.023 0.502 RESID 39 (K): 1.261 0.716 -3.974 -1.168 0.364 -0.332 RESID 40 (T): 0.700 -0.192 0.210 1.697 -2.646 -0.290 RESID 41 (G): 4.478 ----- -0.268 -0.398 ----- 0.741 RESID 42 (Q): 0.352 -0.320 0.599 0.019 -1.075 0.033 RESID 43 (A): 1.735 -0.298 0.019 0.127 -1.497 0.097 RESID 44 (P): ----- 0.090 0.225 -1.026 -0.635 ----- RESID 45 (G): 4.765 ----- -0.703 -0.251 ----- 0.416 RESID 46 (Y): 1.117 -0.742 0.178 1.362 -1.182 0.182 RESID 50 (A): -2.975 -0.265 -0.595 -0.018 -1.298 -0.087 RESID 51 (A): ----- -0.031 -1.131 -1.062 0.012 ----- RESID 52 (N): 2.110 -0.205 -1.442 0.266 0.961 0.025 RESID 53 (K): -0.119 -0.427 0.826 -0.546 -0.688 0.148 RESID 54 (N): -0.448 -0.265 -1.407 -1.302 -1.063 0.454 RESID 55 (K): 0.793 -0.230 0.370 -0.382 -1.290 -0.594 RESID 56 (G): ----- ----- ----- 0.650 ----- ----- RESID 57 (I): ----- -0.297 -0.242 -0.400 -1.817 ----- RESID 58 (I): -0.672 0.042 2.482 -0.696 -2.776 0.009 RESID 59 (W): 2.895 0.289 0.059 0.563 0.831 0.968 RESID 60 (G): 0.827 ----- -1.761 -1.605 ----- -0.767 RESID 61 (E): 1.026 -0.213 -1.240 2.215 -0.516 0.883 RESID 62 (D): 0.335 -0.237 3.092 2.415 -0.745 -0.224 RESID 63 (T): 5.306 -0.482 2.389 0.901 -1.817 0.623 RESID 64 (L): -2.360 0.020 -0.209 -0.291 0.271 -0.211 RESID 65 (M): 1.014 -0.130 -0.225 -2.224 -1.535 0.274 RESID 66 (E): -1.818 -0.141 0.462 -0.099 0.599 -1.467 RESID 67 (Y): -1.364 -0.154 -1.340 -1.436 1.448 0.249 RESID 68 (L): -9.291 -0.867 -2.282 -1.946 -0.362 -0.333 RESID 69 (E): -0.770 -0.383 0.031 -0.553 -0.888 -1.471 RESID 70 (N): -5.494 -1.252 -0.778 -0.029 -1.872 -1.662 RESID 71 (P): ----- -0.524 -1.698 0.446 -1.809 ----- RESID 72 (K): -2.433 -0.587 -1.060 -0.890 0.842 -0.842 RESID 73 (K): -1.659 -0.497 -0.702 -0.333 -0.112 -0.691 RESID 74 (Y): -0.693 -0.090 0.223 -0.510 -0.652 -0.913 RESID 75 (I): -3.842 -0.506 5.736 1.649 -1.072 -0.120 RESID 76 (P): ----- -0.352 1.443 1.240 0.838 ----- RESID 77 (G): -2.206 ----- 0.612 -1.117 ----- 0.240 RESID 78 (T): -0.863 -0.162 -2.626 -1.258 -1.932 0.076 RESID 79 (K): ----- 0.010 -0.945 -0.417 -0.421 ----- RESID 80 (M): 1.611 -1.450 -3.566 -0.243 -5.142 -0.100 RESID 81 (I): 0.505 -0.734 -1.980 -1.318 -0.547 -0.839 RESID 82 (F): -3.924 -0.572 0.410 -0.548 -2.371 -1.471 RESID 83 (V): 0.376 -0.698 -1.454 0.558 -0.619 -0.052 RESID 84 (G): ----- ----- -0.842 -1.899 ----- ----- RESID 85 (I): 0.602 -0.290 -1.513 -0.596 -0.715 -0.145 RESID 86 (K): 2.852 -0.358 2.054 1.011 -0.672 -0.042 RESID 87 (K): -0.845 -0.179 0.692 1.430 0.441 0.204 RESID 88 (K): 2.428 -0.368 -0.447 0.471 -0.623 0.279 RESID 89 (E): 2.346 -0.225 -0.236 0.906 -0.210 0.724 RESID 90 (E): -3.437 0.011 -0.043 -0.414 0.332 -1.256 RESID 91 (R): -1.908 -0.287 -0.738 2.197 1.518 -0.319 RESID 92 (A): -0.154 -0.179 2.280 0.474 -0.835 0.900 RESID 93 (D): 2.255 -0.392 -0.382 1.114 -1.884 0.481 RESID 94 (L): -2.027 0.089 -0.557 0.008 -0.578 0.012 RESID 95 (I): 2.486 -0.077 -1.021 1.048 0.178 0.357 RESID 96 (A): -0.265 0.054 1.163 -0.096 -0.961 0.349 RESID 97 (Y): -1.886 0.122 -1.061 1.648 -1.256 -0.096 RESID 98 (L): 0.248 0.025 0.183 -0.212 0.200 0.461 RESID 99 (K): 5.155 -0.897 -2.336 0.275 0.128 0.858 RESID 100 (K): -1.985 -0.068 0.625 -0.464 0.845 -0.615 RESID 101 (A): 1.373 -0.415 0.932 0.374 -0.585 0.558 RESID 102 (T): -4.554 0.546 -1.827 0.065 -0.505 -0.212 RESID 103 (N): 0.096 0.009 -0.899 -0.576 2.296 -0.802 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 87 Average Difference: 0.140 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.633 ppm Count: 111 Average Difference: 0.297 +/- 0.562 ppm DATA CS_STAT_INFO C RMS: 1.458 ppm Count: 96 Average Difference: 0.207 +/- 1.451 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 99 Average Difference: 0.166 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.772 ppm Count: 87 Average Difference: 0.342 +/- 1.748 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 88 Average Difference: 0.027 +/- 0.709 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 122.288 2.403 RESID 2 (D): HA 4.775 4.775 4.918 -0.143 RESID 2 (D): C 175.662 175.662 175.429 0.233 RESID 2 (D): CA 52.772 52.772 52.328 0.444 RESID 2 (D): CB 42.313 42.313 43.644 -1.331 RESID 2 (D): H 9.541 9.541 8.659 0.882 RESID 3 (V): N 123.739 123.739 118.569 5.170 RESID 3 (V): HA 3.550 3.550 3.946 -0.396 RESID 3 (V): C 177.302 177.302 177.401 -0.099 RESID 3 (V): CA 65.946 65.946 65.744 0.202 RESID 3 (V): CB 31.965 31.965 32.229 -0.264 RESID 3 (V): H 8.569 8.569 8.341 0.228 RESID 4 (E): N 120.310 120.310 119.251 1.059 RESID 4 (E): HA 4.008 4.008 3.941 0.067 RESID 4 (E): C 180.515 180.515 179.113 1.402 RESID 4 (E): CA 58.963 58.963 59.525 -0.562 RESID 4 (E): CB 28.479 28.479 29.295 -0.816 RESID 4 (E): H 8.083 8.083 8.038 0.045 RESID 5 (K): N 121.058 121.058 119.035 2.023 RESID 5 (K): HA 3.899 3.899 4.158 -0.259 RESID 5 (K): C 180.515 180.515 179.368 1.147 RESID 5 (K): CA 59.459 59.459 58.621 0.838 RESID 5 (K): CB 32.454 32.454 32.210 0.244 RESID 5 (K): H 8.096 8.096 7.663 0.433 RESID 6 (G): N 107.193 107.193 108.747 -1.554 RESID 6 (G): C 174.012 174.012 175.746 -1.734 RESID 6 (G): CA 46.479 46.479 46.930 -0.451 RESID 6 (G): H 8.709 8.709 8.185 0.524 RESID 7 (K): N 124.124 124.124 120.685 3.439 RESID 7 (K): HA 2.160 2.160 3.395 -1.235 RESID 7 (K): C 177.457 177.457 179.062 -1.605 RESID 7 (K): CA 59.052 59.052 58.647 0.405 RESID 7 (K): CB 32.105 32.105 31.349 0.755 RESID 7 (K): H 8.039 8.039 7.990 0.049 RESID 8 (K): N 116.732 116.732 118.146 -1.414 RESID 8 (K): HA 3.815 3.815 4.119 -0.304 RESID 8 (K): C 179.228 179.228 179.398 -0.170 RESID 8 (K): CA 59.322 59.322 58.856 0.466 RESID 8 (K): CB 31.815 31.815 32.020 -0.205 RESID 8 (K): H 6.958 6.958 7.730 -0.772 RESID 9 (I): N 119.269 119.269 119.938 -0.669 RESID 9 (I): HA 3.719 3.719 4.038 -0.319 RESID 9 (I): C 177.006 177.006 177.702 -0.696 RESID 9 (I): CA 65.105 65.105 62.183 2.922 RESID 9 (I): CB 37.562 37.562 37.432 0.130 RESID 9 (I): H 7.681 7.681 7.492 0.189 RESID 10 (F): N 120.908 120.908 122.470 -1.562 RESID 10 (F): HA 3.973 3.973 4.338 -0.365 RESID 10 (F): C 178.820 178.820 177.814 1.006 RESID 10 (F): CA 62.164 62.164 61.889 0.275 RESID 10 (F): CB 39.377 39.377 39.622 -0.245 RESID 10 (F): H 8.635 8.635 7.823 0.812 RESID 11 (I): N 121.053 121.053 117.622 3.431 RESID 11 (I): HA 3.316 3.316 3.817 -0.501 RESID 11 (I): C 178.867 178.867 177.459 1.408 RESID 11 (I): CA 65.622 65.622 64.484 1.139 RESID 11 (I): CB 37.617 37.617 37.928 -0.311 RESID 11 (I): H 8.834 8.834 8.350 0.484 RESID 12 (M): N 117.328 117.328 118.599 -1.271 RESID 12 (M): HA 4.219 4.219 4.264 -0.045 RESID 12 (M): C 177.972 177.972 177.545 0.427 RESID 12 (M): CA 58.560 58.560 58.293 0.267 RESID 12 (M): CB 33.675 33.675 33.243 0.432 RESID 12 (M): H 8.047 8.047 7.671 0.376 RESID 13 (K): N 113.452 113.452 116.203 -2.751 RESID 13 (K): HA 4.935 4.935 4.482 0.453 RESID 13 (K): C 177.353 177.353 177.291 0.062 RESID 13 (K): CA 57.260 57.260 57.722 -0.462 RESID 13 (K): CB 35.199 35.199 34.092 1.107 RESID 13 (K): H 9.016 9.016 7.907 1.109 RESID 14 (C): N 115.390 115.390 117.595 -2.205 RESID 14 (C): HA 5.296 5.296 4.550 0.746 RESID 14 (C): C 177.723 177.723 175.891 1.832 RESID 14 (C): CA 54.119 54.119 59.886 -5.767 RESID 14 (C): CB 36.784 36.784 28.477 8.307 RESID 14 (C): H 8.130 8.130 8.434 -0.304 RESID 15 (S): N 114.347 114.347 117.985 -3.638 RESID 15 (S): HA 3.768 3.768 3.892 -0.124 RESID 15 (S): C 174.272 174.272 176.149 -1.877 RESID 15 (S): CA 60.587 60.587 61.644 -1.057 RESID 15 (S): CB 62.483 62.483 63.160 -0.677 RESID 15 (S): H 7.297 7.297 8.120 -0.823 RESID 16 (Q): N 120.608 120.608 117.943 2.665 RESID 16 (Q): HA 3.909 3.909 4.092 -0.183 RESID 16 (Q): C 176.559 176.559 177.007 -0.448 RESID 16 (Q): CA 57.938 57.938 58.212 -0.274 RESID 16 (Q): CB 27.900 27.900 27.879 0.021 RESID 16 (Q): H 8.879 8.879 8.650 0.229 RESID 17 (C): N 112.857 112.857 117.123 -4.266 RESID 17 (C): HA 4.084 4.084 4.469 -0.385 RESID 17 (C): C 171.419 171.419 174.581 -3.162 RESID 17 (C): CA 53.967 53.967 59.375 -5.408 RESID 17 (C): CB 38.172 38.172 29.189 8.982 RESID 17 (C): H 6.805 6.805 8.033 -1.228 RESID 18 (H): N 113.603 113.603 118.166 -4.563 RESID 18 (H): HA 3.622 3.622 5.387 -1.765 RESID 18 (H): CA 53.514 53.514 56.061 -2.547 RESID 18 (H): CB 31.916 31.916 32.049 -0.133 RESID 18 (H): H 6.223 6.223 8.464 -2.241 RESID 19 (T): N 109.280 109.280 115.050 -5.770 RESID 19 (T): HA 4.413 4.413 4.859 -0.446 RESID 19 (T): C 174.026 174.026 173.991 0.035 RESID 19 (T): CA 58.557 58.557 61.133 -2.576 RESID 19 (T): CB 71.176 71.176 71.642 -0.466 RESID 19 (T): H 7.636 7.636 8.551 -0.915 RESID 20 (V): N 110.620 110.620 115.461 -4.841 RESID 20 (V): HA 3.765 3.765 4.711 -0.946 RESID 20 (V): C 173.470 173.470 175.434 -1.964 RESID 20 (V): CA 60.794 60.794 60.590 0.204 RESID 20 (V): CB 33.427 33.427 33.441 -0.014 RESID 20 (V): H 7.675 7.675 8.533 -0.858 RESID 21 (E): HA 4.134 4.134 4.172 -0.038 RESID 21 (E): C 177.538 177.538 176.051 1.487 RESID 21 (E): CA 56.452 56.452 56.397 0.055 RESID 21 (E): CB 29.646 29.646 30.542 -0.896 RESID 22 (K): N 126.123 126.123 124.603 1.520 RESID 22 (K): HA 3.052 3.052 3.543 -0.491 RESID 22 (K): C 177.538 177.538 177.857 -0.319 RESID 22 (K): CA 57.749 57.749 57.160 0.589 RESID 22 (K): CB 30.941 30.941 32.553 -1.612 RESID 22 (K): H 8.717 8.717 8.509 0.208 RESID 23 (G): N 117.177 117.177 109.869 7.308 RESID 23 (G): C 174.531 174.531 174.233 0.298 RESID 23 (G): CA 44.906 44.906 44.907 -0.001 RESID 23 (G): H 9.078 9.078 8.756 0.322 RESID 24 (G): N 107.042 107.042 109.158 -2.116 RESID 24 (G): C 172.234 172.234 172.728 -0.494 RESID 24 (G): CA 44.146 44.146 44.573 -0.427 RESID 24 (G): H 7.730 7.730 7.547 0.183 RESID 25 (K): N 118.452 118.452 121.941 -3.489 RESID 25 (K): HA 3.833 3.833 4.706 -0.873 RESID 25 (K): C 178.209 178.209 174.959 3.250 RESID 25 (K): CA 55.712 55.712 54.924 0.788 RESID 25 (K): CB 32.861 32.861 35.711 -2.850 RESID 25 (K): H 8.222 8.222 8.970 -0.748 RESID 26 (H): N 122.465 122.465 125.267 -2.802 RESID 26 (H): HA 4.192 4.192 5.029 -0.837 RESID 26 (H): C 175.081 175.081 174.779 0.302 RESID 26 (H): CA 55.813 55.813 56.150 -0.337 RESID 26 (H): CB 30.173 30.173 30.729 -0.556 RESID 26 (H): H 8.545 8.545 8.664 -0.119 RESID 27 (K): N 126.571 126.571 124.880 1.691 RESID 27 (K): HA 4.370 4.370 4.730 -0.360 RESID 27 (K): C 175.781 175.781 176.539 -0.758 RESID 27 (K): CA 55.066 55.066 55.056 0.010 RESID 27 (K): CB 30.731 30.731 33.639 -2.908 RESID 27 (K): H 7.439 7.439 7.562 -0.123 RESID 28 (T): HA 4.017 4.017 4.119 -0.102 RESID 28 (T): C 174.931 174.931 175.072 -0.141 RESID 28 (T): CA 67.083 67.083 64.142 2.941 RESID 28 (T): CB 69.766 69.766 68.923 0.843 RESID 29 (G): N 106.150 106.150 108.539 -2.389 RESID 29 (G): C 169.328 169.328 171.625 -2.297 RESID 29 (G): CA 40.882 40.882 42.653 -1.771 RESID 29 (G): H 7.548 7.548 7.551 -0.003 RESID 30 (P): HA 3.590 3.590 4.796 -1.206 RESID 30 (P): CA 60.269 60.269 61.890 -1.621 RESID 30 (P): CB 31.020 31.020 33.558 -2.538 RESID 31 (N): HA 4.023 4.023 4.698 -0.675 RESID 31 (N): C 176.303 176.303 176.201 0.102 RESID 31 (N): CA 54.344 54.344 53.062 1.282 RESID 31 (N): CB 39.785 39.785 38.559 1.226 RESID 31 (N): H 10.198 10.198 8.407 1.791 RESID 32 (L): N 121.653 121.653 114.918 6.735 RESID 32 (L): HA 3.867 3.867 3.800 0.067 RESID 32 (L): C 174.533 174.533 175.453 -0.920 RESID 32 (L): CA 53.287 53.287 56.215 -2.928 RESID 32 (L): CB 42.520 42.520 41.446 1.075 RESID 32 (L): H 7.889 7.889 8.101 -0.212 RESID 33 (H): N 119.860 119.860 118.353 1.507 RESID 33 (H): HA 3.707 3.707 4.373 -0.666 RESID 33 (H): C 176.992 176.992 175.275 1.717 RESID 33 (H): CA 60.491 60.491 56.318 4.173 RESID 33 (H): CB 28.223 28.223 28.434 -0.211 RESID 33 (H): H 7.445 7.445 8.158 -0.713 RESID 34 (G): N 114.645 114.645 110.638 4.007 RESID 34 (G): C 174.473 174.473 173.601 0.872 RESID 34 (G): CA 45.713 45.713 45.369 0.344 RESID 34 (G): H 8.763 8.763 8.195 0.568 RESID 35 (L): N 117.774 117.774 122.052 -4.278 RESID 35 (L): HA 3.527 3.527 4.183 -0.656 RESID 35 (L): C 176.507 176.507 175.944 0.563 RESID 35 (L): CA 57.459 57.459 56.440 1.019 RESID 35 (L): CB 43.808 43.808 42.637 1.171 RESID 35 (L): H 7.010 7.010 7.530 -0.520 RESID 36 (F): N 113.600 113.600 117.577 -3.977 RESID 36 (F): HA 3.848 3.848 4.683 -0.835 RESID 36 (F): C 176.553 176.553 176.718 -0.165 RESID 36 (F): CA 59.702 59.702 59.248 0.454 RESID 36 (F): CB 36.223 36.223 37.722 -1.499 RESID 36 (F): H 8.694 8.694 8.159 0.535 RESID 37 (G): N 112.857 112.857 114.152 -1.295 RESID 37 (G): C 173.382 173.382 173.339 0.043 RESID 37 (G): CA 44.455 44.455 44.800 -0.344 RESID 37 (G): H 8.839 8.839 8.654 0.185 RESID 38 (R): N 124.035 124.035 119.732 4.303 RESID 38 (R): HA 4.449 4.449 4.713 -0.264 RESID 38 (R): C 174.415 174.415 174.187 0.228 RESID 38 (R): CA 55.764 55.764 54.834 0.930 RESID 38 (R): CB 32.411 32.411 32.861 -0.450 RESID 38 (R): H 8.215 8.215 8.221 -0.006 RESID 39 (K): N 123.290 123.290 120.523 2.767 RESID 39 (K): HA 4.847 4.847 4.599 0.248 RESID 39 (K): C 172.219 172.219 175.705 -3.486 RESID 39 (K): CA 55.199 55.199 55.105 0.094 RESID 39 (K): CB 33.682 33.682 36.200 -2.518 RESID 39 (K): H 8.147 8.147 8.429 -0.282 RESID 40 (T): N 113.158 113.158 114.985 -1.827 RESID 40 (T): HA 4.463 4.463 4.693 -0.230 RESID 40 (T): C 175.638 175.638 173.740 1.898 RESID 40 (T): CA 61.920 61.920 60.287 1.633 RESID 40 (T): CB 68.539 68.539 71.305 -2.765 RESID 40 (T): H 7.804 7.804 8.299 -0.495 RESID 41 (G): N 111.811 111.811 107.896 3.915 RESID 41 (G): C 174.720 174.720 174.580 0.140 RESID 41 (G): CA 46.409 46.409 45.435 0.974 RESID 41 (G): H 9.040 9.040 8.776 0.264 RESID 42 (Q): N 117.180 117.180 116.429 0.751 RESID 42 (Q): HA 4.354 4.354 4.408 -0.054 RESID 42 (Q): C 175.152 175.152 175.078 0.074 RESID 42 (Q): CA 54.615 54.615 55.562 -0.946 RESID 42 (Q): CB 28.977 28.977 29.602 -0.625 RESID 42 (Q): H 8.084 8.084 8.544 -0.460 RESID 43 (A): N 125.825 125.825 125.858 -0.033 RESID 43 (A): HA 4.536 4.536 4.821 -0.285 RESID 43 (A): C 175.308 175.308 176.268 -0.960 RESID 43 (A): CA 49.991 49.991 49.878 0.113 RESID 43 (A): CB 18.488 18.488 19.020 -0.532 RESID 43 (A): H 8.063 8.063 8.242 -0.179 RESID 44 (P): HA 4.356 4.356 4.261 0.095 RESID 44 (P): C 178.294 178.294 177.423 0.871 RESID 44 (P): CA 63.456 63.456 64.864 -1.407 RESID 44 (P): CB 31.514 31.514 31.771 -0.257 RESID 45 (G): N 112.024 112.024 104.182 7.842 RESID 45 (G): C 173.301 173.301 172.824 0.477 RESID 45 (G): CA 45.350 45.350 45.376 -0.026 RESID 45 (G): H 8.831 8.831 8.364 0.467 RESID 46 (Y): N 120.307 120.307 117.815 2.492 RESID 46 (Y): HA 4.192 4.192 4.901 -0.709 RESID 46 (Y): C 174.910 174.910 174.484 0.426 RESID 46 (Y): CA 57.515 57.515 57.429 0.086 RESID 46 (Y): CB 39.539 39.539 41.579 -2.040 RESID 46 (Y): H 7.661 7.661 7.721 -0.060 RESID 50 (A): N 125.381 125.381 129.085 -3.704 RESID 50 (A): HA 4.166 4.166 4.592 -0.426 RESID 50 (A): C 178.430 178.430 178.355 0.075 RESID 50 (A): CA 53.813 53.813 53.239 0.574 RESID 50 (A): CB 17.942 17.942 19.234 -1.292 RESID 50 (A): H 8.507 8.507 8.634 -0.127 RESID 51 (A): HA 3.993 3.993 4.013 -0.020 RESID 51 (A): C 178.634 178.634 179.581 -0.947 RESID 51 (A): CA 53.932 53.932 55.059 -1.127 RESID 51 (A): CB 18.249 18.249 18.427 -0.178 RESID 52 (N): N 117.178 117.178 113.555 3.623 RESID 52 (N): HA 4.329 4.329 4.569 -0.240 RESID 52 (N): C 176.255 176.255 176.354 -0.099 RESID 52 (N): CA 55.769 55.769 55.395 0.374 RESID 52 (N): CB 39.253 39.253 38.392 0.862 RESID 52 (N): H 8.286 8.286 8.106 0.180 RESID 53 (K): N 120.164 120.164 120.122 0.042 RESID 53 (K): HA 3.728 3.728 4.380 -0.652 RESID 53 (K): C 177.676 177.676 178.639 -0.963 RESID 53 (K): CA 58.402 58.402 58.138 0.264 RESID 53 (K): CB 32.296 32.296 33.670 -1.374 RESID 53 (K): H 8.152 8.152 7.853 0.299 RESID 54 (N): N 116.286 116.286 119.753 -3.467 RESID 54 (N): HA 4.389 4.389 4.606 -0.217 RESID 54 (N): C 175.501 175.501 176.250 -0.749 RESID 54 (N): CA 53.488 53.488 55.824 -2.336 RESID 54 (N): CB 38.101 38.101 39.295 -1.194 RESID 54 (N): H 8.553 8.553 8.475 0.078 RESID 55 (K): N 121.354 121.354 120.469 0.885 RESID 55 (K): HA 4.032 4.032 4.580 -0.548 RESID 55 (K): C 177.422 177.422 175.493 1.929 RESID 55 (K): CA 56.818 56.818 55.025 1.793 RESID 55 (K): CB 31.536 31.536 32.839 -1.303 RESID 55 (K): H 7.634 7.634 7.755 -0.121 RESID 56 (G): CA 46.052 46.052 44.172 1.880 RESID 57 (I): HA 4.042 4.042 3.989 0.053 RESID 57 (I): C 173.923 173.923 173.873 0.050 RESID 57 (I): CA 58.621 58.621 59.086 -0.465 RESID 57 (I): CB 38.366 38.366 40.347 -1.982 RESID 58 (I): N 121.053 121.053 128.761 -7.708 RESID 58 (I): HA 4.082 4.082 4.011 0.071 RESID 58 (I): C 177.495 177.495 175.500 1.995 RESID 58 (I): CA 58.867 58.867 59.280 -0.413 RESID 58 (I): CB 38.504 38.504 37.890 0.614 RESID 58 (I): H 7.988 7.988 8.204 -0.216 RESID 59 (W): N 130.896 130.896 130.189 0.707 RESID 59 (W): HA 4.829 4.829 4.371 0.458 RESID 59 (W): C 175.793 175.793 175.441 0.352 RESID 59 (W): CA 57.229 57.229 56.768 0.461 RESID 59 (W): CB 29.908 29.908 29.419 0.489 RESID 59 (W): H 8.931 8.931 7.816 1.115 RESID 60 (G): N 111.218 111.218 109.474 1.744 RESID 60 (G): C 171.636 171.636 173.497 -1.861 RESID 60 (G): CA 44.214 44.214 45.431 -1.217 RESID 60 (G): H 7.839 7.839 8.292 -0.453 RESID 61 (E): N 120.606 120.606 119.004 1.602 RESID 61 (E): HA 3.858 3.858 4.041 -0.183 RESID 61 (E): C 177.011 177.011 178.608 -1.597 RESID 61 (E): CA 62.088 62.088 60.554 1.534 RESID 61 (E): CB 29.364 29.364 29.858 -0.493 RESID 61 (E): H 9.619 9.619 8.910 0.709 RESID 62 (D): N 114.943 114.943 116.173 -1.230 RESID 62 (D): HA 4.334 4.334 4.717 -0.383 RESID 62 (D): C 179.228 179.228 178.049 1.179 RESID 62 (D): CA 57.208 57.208 56.546 0.662 RESID 62 (D): CB 39.477 39.477 40.690 -1.213 RESID 62 (D): H 8.396 8.396 8.568 -0.172 RESID 63 (T): N 112.857 112.857 112.470 0.387 RESID 63 (T): HA 4.116 4.116 4.120 -0.004 RESID 63 (T): C 177.971 177.971 176.581 1.390 RESID 63 (T): CA 63.601 63.601 65.460 -1.859 RESID 63 (T): CB 68.918 68.918 68.963 -0.046 RESID 63 (T): H 8.246 8.246 7.406 0.840 RESID 64 (L): N 121.355 121.355 122.462 -1.107 RESID 64 (L): HA 4.233 4.233 4.214 0.019 RESID 64 (L): C 178.628 178.628 179.020 -0.392 RESID 64 (L): CA 58.314 58.314 57.656 0.658 RESID 64 (L): CB 42.355 42.355 41.710 0.645 RESID 64 (L): H 8.809 8.809 8.538 0.271 RESID 65 (M): N 118.519 118.519 119.496 -0.977 RESID 65 (M): HA 3.896 3.896 4.248 -0.352 RESID 65 (M): C 177.782 177.782 177.536 0.246 RESID 65 (M): CA 57.910 57.910 58.383 -0.473 RESID 65 (M): CB 31.019 31.019 32.445 -1.426 RESID 65 (M): H 7.934 7.934 7.871 0.063 RESID 66 (E): N 117.027 117.027 119.867 -2.840 RESID 66 (E): HA 3.958 3.958 4.125 -0.167 RESID 66 (E): C 178.928 178.928 178.997 -0.069 RESID 66 (E): CA 58.103 58.103 58.632 -0.529 RESID 66 (E): CB 29.676 29.676 29.334 0.342 RESID 66 (E): H 6.795 6.795 8.075 -1.280 RESID 67 (Y): N 120.608 120.608 122.248 -1.640 RESID 67 (Y): HA 3.501 3.501 4.313 -0.812 RESID 67 (Y): C 176.312 176.312 177.561 -1.249 RESID 67 (Y): CA 59.911 59.911 61.729 -1.818 RESID 67 (Y): CB 40.118 40.118 39.038 1.080 RESID 67 (Y): H 8.170 8.170 8.067 0.103 RESID 68 (L): N 109.278 109.278 117.881 -8.603 RESID 68 (L): HA 2.986 2.986 3.947 -0.961 RESID 68 (L): C 176.652 176.652 178.646 -1.994 RESID 68 (L): CA 55.211 55.211 56.958 -1.747 RESID 68 (L): CB 41.188 41.188 41.404 -0.216 RESID 68 (L): H 8.108 8.108 8.684 -0.576 RESID 69 (E): N 119.118 119.118 120.230 -1.112 RESID 69 (E): HA 3.860 3.860 4.312 -0.452 RESID 69 (E): C 176.033 176.033 176.225 -0.192 RESID 69 (E): CA 58.526 58.526 59.050 -0.523 RESID 69 (E): CB 29.549 29.549 30.582 -1.033 RESID 69 (E): H 6.783 6.783 8.106 -1.323 RESID 70 (N): N 105.553 105.553 111.480 -5.927 RESID 70 (N): HA 4.131 4.131 5.314 -1.183 RESID 70 (N): C 172.247 172.247 173.056 -0.809 RESID 70 (N): CA 51.365 51.365 51.814 -0.449 RESID 70 (N): CB 36.797 36.797 38.043 -1.246 RESID 70 (N): H 6.092 6.092 7.954 -1.862 RESID 71 (P): HA 3.517 3.517 4.153 -0.636 RESID 71 (P): C 176.414 176.414 177.818 -1.404 RESID 71 (P): CA 65.672 65.672 64.877 0.795 RESID 71 (P): CB 29.935 29.935 31.410 -1.475 RESID 72 (K): N 113.454 113.454 117.629 -4.175 RESID 72 (K): HA 3.715 3.715 4.299 -0.584 RESID 72 (K): C 177.234 177.234 177.963 -0.729 RESID 72 (K): CA 57.046 57.046 57.514 -0.468 RESID 72 (K): CB 31.565 31.565 30.662 0.903 RESID 72 (K): H 7.457 7.457 8.370 -0.913 RESID 73 (K): N 118.522 118.522 118.047 0.475 RESID 73 (K): HA 3.790 3.790 4.178 -0.388 RESID 73 (K): C 176.890 176.890 177.371 -0.481 RESID 73 (K): CA 57.407 57.407 57.932 -0.525 RESID 73 (K): CB 32.899 32.899 32.602 0.297 RESID 73 (K): H 6.855 6.855 8.003 -1.148 RESID 74 (Y): N 118.674 118.674 117.598 1.076 RESID 74 (Y): HA 4.231 4.231 4.671 -0.440 RESID 74 (Y): C 175.794 175.794 175.139 0.655 RESID 74 (Y): CA 60.721 60.721 59.428 1.293 RESID 74 (Y): CB 39.536 39.536 42.506 -2.970 RESID 74 (Y): H 7.219 7.219 7.724 -0.505 RESID 75 (I): N 114.346 114.346 119.266 -4.920 RESID 75 (I): HA 4.067 4.067 4.712 -0.645 RESID 75 (I): C 179.773 179.773 174.057 5.716 RESID 75 (I): CA 58.474 58.474 58.653 -0.179 RESID 75 (I): CB 37.615 37.615 39.423 -1.808 RESID 75 (I): H 8.189 8.189 8.210 -0.021 RESID 76 (P): HA 4.477 4.477 4.409 0.068 RESID 76 (P): C 178.583 178.583 178.242 0.341 RESID 76 (P): CA 64.021 64.021 63.904 0.117 RESID 76 (P): CB 31.137 31.137 32.275 -1.138 RESID 77 (G): N 108.831 108.831 109.234 -0.403 RESID 77 (G): C 174.866 174.866 172.987 1.879 RESID 77 (G): CA 44.314 44.314 44.700 -0.386 RESID 77 (G): H 8.563 8.563 8.541 0.022 RESID 78 (T): N 115.541 115.541 113.765 1.776 RESID 78 (T): HA 4.226 4.226 4.753 -0.527 RESID 78 (T): C 173.114 173.114 174.070 -0.956 RESID 78 (T): CA 61.759 61.759 59.566 2.193 RESID 78 (T): CB 67.910 67.910 70.641 -2.732 RESID 78 (T): H 7.922 7.922 7.724 0.198 RESID 79 (K): HA 4.381 4.381 4.441 -0.060 RESID 79 (K): C 175.845 175.845 177.034 -1.189 RESID 79 (K): CA 55.526 55.526 55.941 -0.414 RESID 79 (K): CB 32.303 32.303 32.443 -0.140 RESID 80 (M): N 123.515 123.515 122.270 1.245 RESID 80 (M): HA 2.934 2.934 4.425 -1.491 RESID 80 (M): C 171.833 171.833 174.730 -2.897 RESID 80 (M): CA 55.863 55.863 55.529 0.334 RESID 80 (M): CB 27.552 27.552 31.736 -4.184 RESID 80 (M): H 7.384 7.384 7.822 -0.438 RESID 81 (I): N 130.146 130.146 127.121 3.025 RESID 81 (I): HA 3.485 3.485 4.176 -0.691 RESID 81 (I): C 173.220 173.220 174.902 -1.682 RESID 81 (I): CA 59.285 59.285 60.342 -1.057 RESID 81 (I): CB 34.612 34.612 35.049 -0.437 RESID 81 (I): H 7.856 7.856 8.051 -0.195 RESID 82 (F): N 123.143 123.143 127.877 -4.734 RESID 82 (F): HA 4.327 4.327 4.712 -0.385 RESID 82 (F): C 174.333 174.333 174.824 -0.491 RESID 82 (F): CA 56.578 56.578 57.634 -1.056 RESID 82 (F): CB 40.644 40.644 41.813 -1.169 RESID 82 (F): H 6.529 6.529 7.827 -1.298 RESID 83 (V): N 125.079 125.079 126.409 -1.330 RESID 83 (V): HA 3.286 3.286 3.848 -0.562 RESID 83 (V): C 174.444 174.444 175.659 -1.215 RESID 83 (V): CA 64.273 64.273 63.150 1.123 RESID 83 (V): CB 31.352 31.352 32.229 -0.877 RESID 83 (V): H 7.739 7.739 8.089 -0.350 RESID 84 (G): C 172.113 172.113 173.254 -1.141 RESID 84 (G): CA 42.836 42.836 44.359 -1.523 RESID 85 (I): N 120.758 120.758 122.358 -1.600 RESID 85 (I): HA 4.136 4.136 4.478 -0.342 RESID 85 (I): C 175.103 175.103 176.110 -1.007 RESID 85 (I): CA 59.390 59.390 60.350 -0.960 RESID 85 (I): CB 39.528 39.528 37.636 1.892 RESID 85 (I): H 8.327 8.327 8.701 -0.374 RESID 86 (K): N 127.466 127.466 125.678 1.788 RESID 86 (K): HA 3.972 3.972 4.137 -0.165 RESID 86 (K): C 178.442 178.442 177.023 1.419 RESID 86 (K): CA 58.619 58.619 58.017 0.602 RESID 86 (K): CB 32.343 32.343 32.493 -0.150 RESID 86 (K): H 8.518 8.518 8.506 0.012 RESID 87 (K): N 120.309 120.309 120.964 -0.655 RESID 87 (K): HA 4.247 4.247 4.371 -0.124 RESID 87 (K): C 177.569 177.569 177.318 0.251 RESID 87 (K): CA 56.865 56.865 55.725 1.140 RESID 87 (K): CB 32.531 32.531 33.114 -0.584 RESID 87 (K): H 8.368 8.368 8.076 0.292 RESID 88 (K): N 129.999 129.999 126.163 3.836 RESID 88 (K): HA 3.562 3.562 4.057 -0.495 RESID 88 (K): C 177.664 177.664 178.647 -0.983 RESID 88 (K): CA 60.314 60.314 60.019 0.295 RESID 88 (K): CB 32.083 32.083 32.757 -0.674 RESID 88 (K): H 9.151 9.151 8.923 0.228 RESID 89 (E): N 117.925 117.925 119.196 -1.271 RESID 89 (E): HA 3.899 3.899 4.058 -0.159 RESID 89 (E): C 177.911 177.911 178.570 -0.659 RESID 89 (E): CA 59.760 59.760 59.972 -0.212 RESID 89 (E): CB 28.814 28.814 29.227 -0.413 RESID 89 (E): H 9.462 9.462 8.851 0.611 RESID 90 (E): N 116.437 116.437 118.033 -1.596 RESID 90 (E): HA 4.198 4.198 4.044 0.154 RESID 90 (E): C 178.730 178.730 179.270 -0.540 RESID 90 (E): CA 58.277 58.277 59.526 -1.249 RESID 90 (E): CB 29.990 29.990 29.376 0.614 RESID 90 (E): H 6.347 6.347 8.596 -2.249 RESID 91 (R): N 117.405 117.405 119.113 -1.708 RESID 91 (R): HA 3.740 3.740 3.943 -0.203 RESID 91 (R): C 177.430 177.430 178.578 -1.148 RESID 91 (R): CA 61.182 61.182 59.849 1.333 RESID 91 (R): CB 31.106 31.106 30.142 0.964 RESID 91 (R): H 7.423 7.423 7.751 -0.328 RESID 92 (A): N 120.161 120.161 121.532 -1.371 RESID 92 (A): HA 3.970 3.970 4.059 -0.089 RESID 92 (A): C 181.044 181.044 179.262 1.782 RESID 92 (A): CA 55.281 55.281 55.137 0.144 RESID 92 (A): CB 17.539 17.539 18.485 -0.946 RESID 92 (A): H 8.668 8.668 8.224 0.444 RESID 93 (D): N 122.101 122.101 119.150 2.951 RESID 93 (D): HA 4.208 4.208 4.599 -0.391 RESID 93 (D): C 177.634 177.634 178.449 -0.815 RESID 93 (D): CA 58.147 58.147 57.097 1.050 RESID 93 (D): CB 39.552 39.552 40.926 -1.374 RESID 93 (D): H 8.153 8.153 7.696 0.457 RESID 94 (L): N 121.208 121.208 122.896 -1.688 RESID 94 (L): HA 4.205 4.205 4.081 0.124 RESID 94 (L): C 178.395 178.395 178.788 -0.393 RESID 94 (L): CA 58.295 58.295 58.077 0.218 RESID 94 (L): CB 41.711 41.711 42.198 -0.487 RESID 94 (L): H 8.183 8.183 8.253 -0.070 RESID 95 (I): N 120.159 120.159 117.635 2.524 RESID 95 (I): HA 3.609 3.609 3.663 -0.054 RESID 95 (I): C 176.351 176.351 177.435 -1.084 RESID 95 (I): CA 66.222 66.222 65.305 0.917 RESID 95 (I): CB 37.668 37.668 37.650 0.018 RESID 95 (I): H 8.974 8.974 8.406 0.568 RESID 96 (A): N 123.001 123.001 122.370 0.631 RESID 96 (A): HA 4.026 4.026 4.013 0.013 RESID 96 (A): C 180.700 180.700 179.277 1.423 RESID 96 (A): CA 54.933 54.933 54.813 0.120 RESID 96 (A): CB 16.970 16.970 17.967 -0.997 RESID 96 (A): H 7.974 7.974 7.426 0.548 RESID 97 (Y): N 118.224 118.224 120.417 -2.193 RESID 97 (Y): HA 4.197 4.197 4.083 0.114 RESID 97 (Y): C 176.278 176.278 177.329 -1.051 RESID 97 (Y): CA 61.456 61.456 59.452 2.004 RESID 97 (Y): CB 36.943 36.943 38.114 -1.171 RESID 97 (Y): H 8.089 8.089 7.792 0.297 RESID 98 (L): N 119.118 119.118 118.768 0.350 RESID 98 (L): HA 3.334 3.334 3.339 -0.005 RESID 98 (L): C 179.188 179.188 178.947 0.241 RESID 98 (L): CA 57.650 57.650 58.085 -0.435 RESID 98 (L): CB 41.645 41.645 41.346 0.299 RESID 98 (L): H 8.982 8.982 8.397 0.585 RESID 99 (K): N 123.889 123.889 119.721 4.168 RESID 99 (K): HA 2.549 2.549 3.212 -0.663 RESID 99 (K): C 176.653 176.653 178.768 -2.115 RESID 99 (K): CA 59.190 59.190 59.456 -0.266 RESID 99 (K): CB 31.869 31.869 31.688 0.181 RESID 99 (K): H 8.945 8.945 7.648 1.297 RESID 100 (K): N 116.726 116.726 117.860 -1.134 RESID 100 (K): HA 3.976 3.976 3.967 0.009 RESID 100 (K): C 178.363 178.363 177.586 0.777 RESID 100 (K): CA 57.655 57.655 58.237 -0.582 RESID 100 (K): CB 33.175 33.175 32.269 0.906 RESID 100 (K): H 6.724 6.724 7.668 -0.944 RESID 101 (A): N 119.416 119.416 116.922 2.494 RESID 101 (A): HA 3.795 3.795 4.292 -0.497 RESID 101 (A): C 179.576 179.576 177.889 1.687 RESID 101 (A): CA 54.401 54.401 53.615 0.785 RESID 101 (A): CB 18.353 18.353 19.635 -1.282 RESID 101 (A): H 8.539 8.539 7.688 0.851 RESID 102 (T): N 101.974 101.974 106.449 -4.475 RESID 102 (T): HA 4.157 4.157 3.685 0.472 RESID 102 (T): C 172.872 172.872 175.399 -2.527 RESID 102 (T): CA 61.954 61.954 62.097 -0.143 RESID 102 (T): CB 69.403 69.403 69.959 -0.556 RESID 102 (T): H 7.810 7.810 7.512 0.298 RESID 103 (N): N 118.372 118.372 118.399 -0.027 RESID 103 (N): HA 4.767 4.767 4.685 0.082 RESID 103 (N): C 173.663 173.663 175.302 -1.639 RESID 103 (N): CA 52.469 52.469 52.732 -0.263 RESID 103 (N): CB 41.376 41.376 38.411 2.965 RESID 103 (N): H 6.968 6.968 8.015 -1.047 N HA C CA CB H RESID 3 (V): 5.170 -0.396 -0.099 0.202 -0.264 0.228 RESID 4 (E): 1.059 0.067 1.402 -0.562 -0.816 0.045 RESID 5 (K): 2.023 -0.259 1.147 0.838 0.244 0.433 RESID 6 (G): -1.554 ----- -1.734 -0.451 ----- 0.524 RESID 7 (K): 3.439 -1.235 -1.605 0.405 0.755 0.049 RESID 8 (K): -1.414 -0.304 -0.170 0.466 -0.205 -0.772 RESID 9 (I): -0.669 -0.319 -0.696 2.922 0.130 0.189 RESID 10 (F): -1.562 -0.365 1.006 0.275 -0.245 0.812 RESID 11 (I): 3.431 -0.501 1.408 1.139 -0.311 0.484 RESID 12 (M): -1.271 -0.045 0.427 0.267 0.432 0.376 RESID 13 (K): -2.751 0.453 0.062 -0.462 1.107 1.109 RESID 14 (C): -2.205 0.746 1.832 -5.767 8.307 -0.304 RESID 15 (S): -3.638 -0.124 -1.877 -1.057 -0.677 -0.823 RESID 16 (Q): 2.665 -0.183 -0.448 -0.274 0.021 0.229 RESID 17 (C): -4.266 -0.385 -3.162 -5.408 8.982 -1.228 RESID 18 (H): -4.563 -1.765 ----- -2.547 -0.133 -2.241 RESID 19 (T): -5.770 -0.446 0.035 -2.576 -0.466 -0.915 RESID 20 (V): -4.841 -0.946 -1.964 0.204 -0.014 -0.858 RESID 21 (E): ----- -0.038 1.487 0.055 -0.896 ----- RESID 22 (K): 1.520 -0.491 -0.319 0.589 -1.612 0.208 RESID 23 (G): 7.308 ----- 0.298 -0.001 ----- 0.322 RESID 24 (G): -2.116 ----- -0.494 -0.427 ----- 0.183 RESID 25 (K): -3.489 -0.873 3.250 0.788 -2.850 -0.748 RESID 26 (H): -2.802 -0.837 0.302 -0.337 -0.556 -0.119 RESID 27 (K): 1.691 -0.360 -0.758 0.010 -2.908 -0.123 RESID 28 (T): ----- -0.102 -0.141 2.941 0.843 ----- RESID 29 (G): -2.389 ----- -2.297 -1.771 ----- -0.003 RESID 30 (P): ----- -1.206 ----- -1.621 -2.538 ----- RESID 31 (N): ----- -0.675 0.102 1.282 1.226 1.791 RESID 32 (L): 6.735 0.067 -0.920 -2.928 1.075 -0.212 RESID 33 (H): 1.507 -0.666 1.717 4.173 -0.211 -0.713 RESID 34 (G): 4.007 ----- 0.872 0.344 ----- 0.568 RESID 35 (L): -4.278 -0.656 0.563 1.019 1.171 -0.520 RESID 36 (F): -3.977 -0.835 -0.165 0.454 -1.499 0.535 RESID 37 (G): -1.295 ----- 0.043 -0.344 ----- 0.185 RESID 38 (R): 4.303 -0.264 0.228 0.930 -0.450 -0.006 RESID 39 (K): 2.767 0.248 -3.486 0.094 -2.518 -0.282 RESID 40 (T): -1.827 -0.230 1.898 1.633 -2.765 -0.495 RESID 41 (G): 3.915 ----- 0.140 0.974 ----- 0.264 RESID 42 (Q): 0.751 -0.054 0.074 -0.946 -0.625 -0.460 RESID 43 (A): -0.033 -0.285 -0.960 0.113 -0.532 -0.179 RESID 44 (P): ----- 0.095 0.871 -1.407 -0.257 ----- RESID 45 (G): 7.842 ----- 0.477 -0.026 ----- 0.467 RESID 46 (Y): 2.492 -0.709 0.426 0.086 -2.040 -0.060 RESID 50 (A): -3.704 -0.426 0.075 0.574 -1.292 -0.127 RESID 51 (A): ----- -0.020 -0.947 -1.127 -0.178 ----- RESID 52 (N): 3.623 -0.240 -0.099 0.374 0.862 0.180 RESID 53 (K): 0.042 -0.652 -0.963 0.264 -1.374 0.299 RESID 54 (N): -3.467 -0.217 -0.749 -2.336 -1.194 0.078 RESID 55 (K): 0.885 -0.548 1.929 1.793 -1.303 -0.121 RESID 56 (G): ----- ----- ----- 1.880 ----- ----- RESID 57 (I): ----- 0.053 0.050 -0.465 -1.982 ----- RESID 58 (I): -7.708 0.071 1.995 -0.413 0.614 -0.216 RESID 59 (W): 0.707 0.458 0.352 0.461 0.489 1.115 RESID 60 (G): 1.744 ----- -1.861 -1.217 ----- -0.453 RESID 61 (E): 1.602 -0.183 -1.597 1.534 -0.493 0.709 RESID 62 (D): -1.230 -0.383 1.179 0.662 -1.213 -0.172 RESID 63 (T): 0.387 -0.004 1.390 -1.859 -0.046 0.840 RESID 64 (L): -1.107 0.019 -0.392 0.658 0.645 0.271 RESID 65 (M): -0.977 -0.352 0.246 -0.473 -1.426 0.063 RESID 66 (E): -2.840 -0.167 -0.069 -0.529 0.342 -1.280 RESID 67 (Y): -1.640 -0.812 -1.249 -1.818 1.080 0.103 RESID 68 (L): -8.603 -0.961 -1.994 -1.747 -0.216 -0.576 RESID 69 (E): -1.112 -0.452 -0.192 -0.523 -1.033 -1.323 RESID 70 (N): -5.927 -1.183 -0.809 -0.449 -1.246 -1.862 RESID 71 (P): ----- -0.636 -1.404 0.795 -1.475 ----- RESID 72 (K): -4.175 -0.584 -0.729 -0.468 0.903 -0.913 RESID 73 (K): 0.475 -0.388 -0.481 -0.525 0.297 -1.148 RESID 74 (Y): 1.076 -0.440 0.655 1.293 -2.970 -0.505 RESID 75 (I): -4.920 -0.645 5.716 -0.179 -1.808 -0.021 RESID 76 (P): ----- 0.068 0.341 0.117 -1.138 ----- RESID 77 (G): -0.403 ----- 1.879 -0.386 ----- 0.022 RESID 78 (T): 1.776 -0.527 -0.956 2.193 -2.732 0.198 RESID 79 (K): ----- -0.060 -1.189 -0.414 -0.140 ----- RESID 80 (M): 1.245 -1.491 -2.897 0.334 -4.184 -0.438 RESID 81 (I): 3.025 -0.691 -1.682 -1.057 -0.437 -0.195 RESID 82 (F): -4.734 -0.385 -0.491 -1.056 -1.169 -1.298 RESID 83 (V): -1.330 -0.562 -1.215 1.123 -0.877 -0.350 RESID 84 (G): ----- ----- -1.141 -1.523 ----- ----- RESID 85 (I): -1.600 -0.342 -1.007 -0.960 1.892 -0.374 RESID 86 (K): 1.788 -0.165 1.419 0.602 -0.150 0.012 RESID 87 (K): -0.655 -0.124 0.251 1.140 -0.584 0.292 RESID 88 (K): 3.836 -0.495 -0.983 0.295 -0.674 0.228 RESID 89 (E): -1.271 -0.159 -0.659 -0.212 -0.413 0.611 RESID 90 (E): -1.596 0.154 -0.540 -1.249 0.614 -2.249 RESID 91 (R): -1.708 -0.203 -1.148 1.333 0.964 -0.328 RESID 92 (A): -1.371 -0.089 1.782 0.144 -0.946 0.444 RESID 93 (D): 2.951 -0.391 -0.815 1.050 -1.374 0.457 RESID 94 (L): -1.688 0.124 -0.393 0.218 -0.487 -0.070 RESID 95 (I): 2.524 -0.054 -1.084 0.917 0.018 0.568 RESID 96 (A): 0.631 0.013 1.423 0.120 -0.997 0.548 RESID 97 (Y): -2.193 0.114 -1.051 2.004 -1.171 0.297 RESID 98 (L): 0.350 -0.005 0.241 -0.435 0.299 0.585 RESID 99 (K): 4.168 -0.663 -2.115 -0.266 0.181 1.297 RESID 100 (K): -1.134 0.009 0.777 -0.582 0.906 -0.944 RESID 101 (A): 2.494 -0.497 1.687 0.785 -1.282 0.851 RESID 102 (T): -4.475 0.472 -2.527 -0.143 -0.556 0.298 RESID 103 (N): -0.027 0.082 -1.639 -0.263 2.965 -1.047 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 87 Average Difference: 0.321 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.657 ppm Count: 111 Average Difference: 0.334 +/- 0.568 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 96 Average Difference: 0.153 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 99 Average Difference: 0.063 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.841 ppm Count: 87 Average Difference: 0.321 +/- 1.823 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 88 Average Difference: 0.078 +/- 0.722 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.155 3.536 RESID 2 (D): HA 4.775 4.775 4.912 -0.137 RESID 2 (D): C 175.662 175.662 175.603 0.059 RESID 2 (D): CA 52.772 52.772 52.670 0.102 RESID 2 (D): CB 42.313 42.313 43.105 -0.792 RESID 2 (D): H 9.541 9.541 8.691 0.850 RESID 3 (V): N 123.739 123.739 118.748 4.991 RESID 3 (V): HA 3.550 3.550 3.977 -0.427 RESID 3 (V): C 177.302 177.302 177.661 -0.359 RESID 3 (V): CA 65.946 65.946 65.362 0.584 RESID 3 (V): CB 31.965 31.965 32.070 -0.105 RESID 3 (V): H 8.569 8.569 8.365 0.204 RESID 4 (E): N 120.310 120.310 119.897 0.413 RESID 4 (E): HA 4.008 4.008 3.905 0.103 RESID 4 (E): C 180.515 180.515 178.997 1.518 RESID 4 (E): CA 58.963 58.963 59.484 -0.521 RESID 4 (E): CB 28.479 28.479 29.249 -0.770 RESID 4 (E): H 8.083 8.083 8.086 -0.003 RESID 5 (K): N 121.058 121.058 118.262 2.796 RESID 5 (K): HA 3.899 3.899 4.083 -0.184 RESID 5 (K): C 180.515 180.515 179.207 1.308 RESID 5 (K): CA 59.459 59.459 58.076 1.383 RESID 5 (K): CB 32.454 32.454 31.906 0.548 RESID 5 (K): H 8.096 8.096 7.574 0.522 RESID 6 (G): N 107.193 107.193 106.848 0.345 RESID 6 (G): C 174.012 174.012 175.856 -1.844 RESID 6 (G): CA 46.479 46.479 46.503 -0.024 RESID 6 (G): H 8.709 8.709 8.187 0.522 RESID 7 (K): N 124.124 124.124 121.149 2.975 RESID 7 (K): HA 2.160 2.160 3.175 -1.015 RESID 7 (K): C 177.457 177.457 178.532 -1.075 RESID 7 (K): CA 59.052 59.052 59.707 -0.655 RESID 7 (K): CB 32.105 32.105 31.854 0.251 RESID 7 (K): H 8.039 8.039 7.800 0.239 RESID 8 (K): N 116.732 116.732 118.291 -1.559 RESID 8 (K): HA 3.815 3.815 4.064 -0.249 RESID 8 (K): C 179.228 179.228 178.974 0.254 RESID 8 (K): CA 59.322 59.322 58.733 0.589 RESID 8 (K): CB 31.815 31.815 31.676 0.139 RESID 8 (K): H 6.958 6.958 7.563 -0.605 RESID 9 (I): N 119.269 119.269 119.614 -0.345 RESID 9 (I): HA 3.719 3.719 3.897 -0.178 RESID 9 (I): C 177.006 177.006 177.979 -0.973 RESID 9 (I): CA 65.105 65.105 62.860 2.245 RESID 9 (I): CB 37.562 37.562 36.884 0.678 RESID 9 (I): H 7.681 7.681 7.371 0.310 RESID 10 (F): N 120.908 120.908 121.556 -0.648 RESID 10 (F): HA 3.973 3.973 4.339 -0.366 RESID 10 (F): C 178.820 178.820 178.521 0.299 RESID 10 (F): CA 62.164 62.164 61.742 0.422 RESID 10 (F): CB 39.377 39.377 39.310 0.067 RESID 10 (F): H 8.635 8.635 7.826 0.809 RESID 11 (I): N 121.053 121.053 120.457 0.596 RESID 11 (I): HA 3.316 3.316 3.723 -0.407 RESID 11 (I): C 178.867 178.867 177.497 1.370 RESID 11 (I): CA 65.622 65.622 65.272 0.350 RESID 11 (I): CB 37.617 37.617 38.145 -0.528 RESID 11 (I): H 8.834 8.834 8.537 0.297 RESID 12 (M): N 117.328 117.328 117.049 0.279 RESID 12 (M): HA 4.219 4.219 4.263 -0.044 RESID 12 (M): C 177.972 177.972 177.625 0.347 RESID 12 (M): CA 58.560 58.560 58.010 0.550 RESID 12 (M): CB 33.675 33.675 33.447 0.229 RESID 12 (M): H 8.047 8.047 7.722 0.325 RESID 13 (K): N 113.452 113.452 115.779 -2.327 RESID 13 (K): HA 4.935 4.935 4.565 0.370 RESID 13 (K): C 177.353 177.353 176.871 0.482 RESID 13 (K): CA 57.260 57.260 57.324 -0.064 RESID 13 (K): CB 35.199 35.199 34.239 0.960 RESID 13 (K): H 9.016 9.016 8.385 0.631 RESID 14 (C): N 115.390 115.390 116.955 -1.565 RESID 14 (C): HA 5.296 5.296 4.593 0.703 RESID 14 (C): C 177.723 177.723 176.127 1.596 RESID 14 (C): CA 54.119 54.119 59.663 -5.543 RESID 14 (C): CB 36.784 36.784 29.197 7.587 RESID 14 (C): H 8.130 8.130 7.880 0.250 RESID 15 (S): N 114.347 114.347 118.333 -3.986 RESID 15 (S): HA 3.768 3.768 4.148 -0.380 RESID 15 (S): C 174.272 174.272 176.217 -1.945 RESID 15 (S): CA 60.587 60.587 61.564 -0.977 RESID 15 (S): CB 62.483 62.483 62.911 -0.428 RESID 15 (S): H 7.297 7.297 8.214 -0.917 RESID 16 (Q): N 120.608 120.608 119.688 0.920 RESID 16 (Q): HA 3.909 3.909 4.083 -0.174 RESID 16 (Q): C 176.559 176.559 177.061 -0.502 RESID 16 (Q): CA 57.938 57.938 58.449 -0.511 RESID 16 (Q): CB 27.900 27.900 28.243 -0.343 RESID 16 (Q): H 8.879 8.879 8.664 0.215 RESID 17 (C): N 112.857 112.857 113.873 -1.016 RESID 17 (C): HA 4.084 4.084 4.566 -0.482 RESID 17 (C): C 171.419 171.419 173.557 -2.138 RESID 17 (C): CA 53.967 53.967 58.880 -4.913 RESID 17 (C): CB 38.172 38.172 29.521 8.651 RESID 17 (C): H 6.805 6.805 7.898 -1.093 RESID 18 (H): N 113.603 113.603 118.439 -4.836 RESID 18 (H): HA 3.622 3.622 5.708 -2.086 RESID 18 (H): CA 53.514 53.514 54.765 -1.251 RESID 18 (H): CB 31.916 31.916 33.962 -2.046 RESID 18 (H): H 6.223 6.223 8.182 -1.959 RESID 19 (T): N 109.280 109.280 112.457 -3.177 RESID 19 (T): HA 4.413 4.413 5.074 -0.661 RESID 19 (T): C 174.026 174.026 174.173 -0.147 RESID 19 (T): CA 58.557 58.557 61.155 -2.598 RESID 19 (T): CB 71.176 71.176 71.103 0.073 RESID 19 (T): H 7.636 7.636 8.424 -0.788 RESID 20 (V): N 110.620 110.620 118.936 -8.316 RESID 20 (V): HA 3.765 3.765 4.496 -0.731 RESID 20 (V): C 173.470 173.470 175.266 -1.796 RESID 20 (V): CA 60.794 60.794 61.596 -0.802 RESID 20 (V): CB 33.427 33.427 31.727 1.700 RESID 20 (V): H 7.675 7.675 8.592 -0.917 RESID 21 (E): HA 4.134 4.134 4.379 -0.245 RESID 21 (E): C 177.538 177.538 176.079 1.459 RESID 21 (E): CA 56.452 56.452 54.954 1.498 RESID 21 (E): CB 29.646 29.646 31.352 -1.706 RESID 22 (K): N 126.123 126.123 125.387 0.736 RESID 22 (K): HA 3.052 3.052 4.015 -0.963 RESID 22 (K): C 177.538 177.538 177.173 0.365 RESID 22 (K): CA 57.749 57.749 58.133 -0.384 RESID 22 (K): CB 30.941 30.941 32.048 -1.107 RESID 22 (K): H 8.717 8.717 8.737 -0.020 RESID 23 (G): N 117.177 117.177 113.515 3.662 RESID 23 (G): C 174.531 174.531 174.324 0.207 RESID 23 (G): CA 44.906 44.906 44.584 0.322 RESID 23 (G): H 9.078 9.078 8.502 0.576 RESID 24 (G): N 107.042 107.042 109.823 -2.781 RESID 24 (G): C 172.234 172.234 174.495 -2.261 RESID 24 (G): CA 44.146 44.146 45.327 -1.181 RESID 24 (G): H 7.730 7.730 8.131 -0.401 RESID 25 (K): N 118.452 118.452 119.895 -1.443 RESID 25 (K): HA 3.833 3.833 4.214 -0.381 RESID 25 (K): C 178.209 178.209 176.555 1.654 RESID 25 (K): CA 55.712 55.712 55.745 -0.033 RESID 25 (K): CB 32.861 32.861 32.574 0.287 RESID 25 (K): H 8.222 8.222 7.932 0.290 RESID 26 (H): N 122.465 122.465 119.543 2.922 RESID 26 (H): HA 4.192 4.192 4.611 -0.419 RESID 26 (H): C 175.081 175.081 175.034 0.047 RESID 26 (H): CA 55.813 55.813 55.168 0.645 RESID 26 (H): CB 30.173 30.173 30.869 -0.696 RESID 26 (H): H 8.545 8.545 8.215 0.330 RESID 27 (K): N 126.571 126.571 118.669 7.902 RESID 27 (K): HA 4.370 4.370 4.616 -0.246 RESID 27 (K): C 175.781 175.781 176.863 -1.082 RESID 27 (K): CA 55.066 55.066 55.315 -0.249 RESID 27 (K): CB 30.731 30.731 32.968 -2.237 RESID 27 (K): H 7.439 7.439 8.461 -1.022 RESID 28 (T): HA 4.017 4.017 4.175 -0.158 RESID 28 (T): C 174.931 174.931 175.269 -0.338 RESID 28 (T): CA 67.083 67.083 64.814 2.269 RESID 28 (T): CB 69.766 69.766 69.202 0.564 RESID 29 (G): N 106.150 106.150 108.600 -2.450 RESID 29 (G): C 169.328 169.328 171.761 -2.433 RESID 29 (G): CA 40.882 40.882 42.942 -2.060 RESID 29 (G): H 7.548 7.548 7.638 -0.090 RESID 30 (P): HA 3.590 3.590 4.508 -0.918 RESID 30 (P): CA 60.269 60.269 63.147 -2.878 RESID 30 (P): CB 31.020 31.020 32.961 -1.941 RESID 31 (N): HA 4.023 4.023 4.763 -0.740 RESID 31 (N): C 176.303 176.303 176.713 -0.410 RESID 31 (N): CA 54.344 54.344 55.426 -1.083 RESID 31 (N): CB 39.785 39.785 38.722 1.063 RESID 31 (N): H 10.198 10.198 8.836 1.362 RESID 32 (L): N 121.653 121.653 113.703 7.950 RESID 32 (L): HA 3.867 3.867 3.906 -0.039 RESID 32 (L): C 174.533 174.533 174.860 -0.327 RESID 32 (L): CA 53.287 53.287 55.809 -2.522 RESID 32 (L): CB 42.520 42.520 41.205 1.315 RESID 32 (L): H 7.889 7.889 8.260 -0.371 RESID 33 (H): N 119.860 119.860 119.232 0.628 RESID 33 (H): HA 3.707 3.707 4.308 -0.601 RESID 33 (H): C 176.992 176.992 175.066 1.926 RESID 33 (H): CA 60.491 60.491 57.115 3.376 RESID 33 (H): CB 28.223 28.223 28.797 -0.575 RESID 33 (H): H 7.445 7.445 8.328 -0.883 RESID 34 (G): N 114.645 114.645 114.271 0.374 RESID 34 (G): C 174.473 174.473 173.513 0.960 RESID 34 (G): CA 45.713 45.713 45.065 0.648 RESID 34 (G): H 8.763 8.763 8.189 0.574 RESID 35 (L): N 117.774 117.774 121.756 -3.982 RESID 35 (L): HA 3.527 3.527 4.307 -0.780 RESID 35 (L): C 176.507 176.507 175.807 0.700 RESID 35 (L): CA 57.459 57.459 56.101 1.358 RESID 35 (L): CB 43.808 43.808 42.506 1.302 RESID 35 (L): H 7.010 7.010 8.053 -1.043 RESID 36 (F): N 113.600 113.600 118.003 -4.403 RESID 36 (F): HA 3.848 3.848 4.759 -0.911 RESID 36 (F): C 176.553 176.553 176.308 0.245 RESID 36 (F): CA 59.702 59.702 58.633 1.069 RESID 36 (F): CB 36.223 36.223 37.595 -1.372 RESID 36 (F): H 8.694 8.694 8.097 0.597 RESID 37 (G): N 112.857 112.857 112.173 0.684 RESID 37 (G): C 173.382 173.382 173.450 -0.068 RESID 37 (G): CA 44.455 44.455 44.599 -0.144 RESID 37 (G): H 8.839 8.839 8.200 0.639 RESID 38 (R): N 124.035 124.035 119.679 4.356 RESID 38 (R): HA 4.449 4.449 4.728 -0.279 RESID 38 (R): C 174.415 174.415 175.545 -1.130 RESID 38 (R): CA 55.764 55.764 54.628 1.136 RESID 38 (R): CB 32.411 32.411 32.052 0.359 RESID 38 (R): H 8.215 8.215 7.762 0.453 RESID 39 (K): N 123.290 123.290 122.390 0.900 RESID 39 (K): HA 4.847 4.847 4.100 0.747 RESID 39 (K): C 172.219 172.219 176.240 -4.021 RESID 39 (K): CA 55.199 55.199 56.647 -1.448 RESID 39 (K): CB 33.682 33.682 32.877 0.805 RESID 39 (K): H 8.147 8.147 8.428 -0.281 RESID 40 (T): N 113.158 113.158 114.777 -1.619 RESID 40 (T): HA 4.463 4.463 4.506 -0.043 RESID 40 (T): C 175.638 175.638 174.949 0.689 RESID 40 (T): CA 61.920 61.920 61.997 -0.077 RESID 40 (T): CB 68.539 68.539 69.881 -1.342 RESID 40 (T): H 7.804 7.804 8.146 -0.342 RESID 41 (G): N 111.811 111.811 113.780 -1.969 RESID 41 (G): C 174.720 174.720 173.768 0.952 RESID 41 (G): CA 46.409 46.409 45.227 1.181 RESID 41 (G): H 9.040 9.040 8.714 0.326 RESID 42 (Q): N 117.180 117.180 121.241 -4.061 RESID 42 (Q): HA 4.354 4.354 4.549 -0.195 RESID 42 (Q): C 175.152 175.152 174.452 0.700 RESID 42 (Q): CA 54.615 54.615 55.762 -1.147 RESID 42 (Q): CB 28.977 28.977 29.414 -0.437 RESID 42 (Q): H 8.084 8.084 8.100 -0.016 RESID 43 (A): N 125.825 125.825 127.410 -1.585 RESID 43 (A): HA 4.536 4.536 5.000 -0.464 RESID 43 (A): C 175.308 175.308 174.810 0.498 RESID 43 (A): CA 49.991 49.991 48.999 0.992 RESID 43 (A): CB 18.488 18.488 19.832 -1.344 RESID 43 (A): H 8.063 8.063 8.445 -0.382 RESID 44 (P): HA 4.356 4.356 4.392 -0.036 RESID 44 (P): C 178.294 178.294 177.459 0.835 RESID 44 (P): CA 63.456 63.456 63.899 -0.443 RESID 44 (P): CB 31.514 31.514 31.867 -0.353 RESID 45 (G): N 112.024 112.024 110.492 1.532 RESID 45 (G): C 173.301 173.301 174.118 -0.817 RESID 45 (G): CA 45.350 45.350 46.140 -0.790 RESID 45 (G): H 8.831 8.831 8.866 -0.035 RESID 46 (Y): N 120.307 120.307 119.386 0.921 RESID 46 (Y): HA 4.192 4.192 4.867 -0.675 RESID 46 (Y): C 174.910 174.910 176.689 -1.779 RESID 46 (Y): CA 57.515 57.515 55.269 2.246 RESID 46 (Y): CB 39.539 39.539 39.949 -0.409 RESID 46 (Y): H 7.661 7.661 7.810 -0.149 RESID 50 (A): N 125.381 125.381 125.598 -0.217 RESID 50 (A): HA 4.166 4.166 4.254 -0.088 RESID 50 (A): C 178.430 178.430 179.083 -0.653 RESID 50 (A): CA 53.813 53.813 53.804 0.009 RESID 50 (A): CB 17.942 17.942 19.146 -1.204 RESID 50 (A): H 8.507 8.507 8.392 0.115 RESID 51 (A): HA 3.993 3.993 4.053 -0.060 RESID 51 (A): C 178.634 178.634 179.739 -1.105 RESID 51 (A): CA 53.932 53.932 54.897 -0.965 RESID 51 (A): CB 18.249 18.249 18.294 -0.045 RESID 52 (N): N 117.178 117.178 116.341 0.837 RESID 52 (N): HA 4.329 4.329 4.535 -0.206 RESID 52 (N): C 176.255 176.255 177.501 -1.246 RESID 52 (N): CA 55.769 55.769 55.873 -0.104 RESID 52 (N): CB 39.253 39.253 37.797 1.456 RESID 52 (N): H 8.286 8.286 8.281 0.005 RESID 53 (K): N 120.164 120.164 118.292 1.872 RESID 53 (K): HA 3.728 3.728 3.941 -0.213 RESID 53 (K): C 177.676 177.676 177.216 0.460 RESID 53 (K): CA 58.402 58.402 58.694 -0.292 RESID 53 (K): CB 32.296 32.296 32.090 0.206 RESID 53 (K): H 8.152 8.152 7.659 0.493 RESID 54 (N): N 116.286 116.286 115.032 1.254 RESID 54 (N): HA 4.389 4.389 4.661 -0.272 RESID 54 (N): C 175.501 175.501 175.738 -0.237 RESID 54 (N): CA 53.488 53.488 54.718 -1.230 RESID 54 (N): CB 38.101 38.101 38.973 -0.872 RESID 54 (N): H 8.553 8.553 7.923 0.630 RESID 55 (K): N 121.354 121.354 119.283 2.071 RESID 55 (K): HA 4.032 4.032 4.447 -0.415 RESID 55 (K): C 177.422 177.422 176.637 0.785 RESID 55 (K): CA 56.818 56.818 54.887 1.931 RESID 55 (K): CB 31.536 31.536 33.929 -2.393 RESID 55 (K): H 7.634 7.634 7.309 0.325 RESID 56 (G): CA 46.052 46.052 44.417 1.635 RESID 57 (I): HA 4.042 4.042 4.287 -0.245 RESID 57 (I): C 173.923 173.923 175.103 -1.180 RESID 57 (I): CA 58.621 58.621 59.433 -0.812 RESID 57 (I): CB 38.366 38.366 41.643 -3.277 RESID 58 (I): N 121.053 121.053 124.936 -3.883 RESID 58 (I): HA 4.082 4.082 3.605 0.477 RESID 58 (I): C 177.495 177.495 176.637 0.858 RESID 58 (I): CA 58.867 58.867 61.166 -2.299 RESID 58 (I): CB 38.504 38.504 38.494 0.010 RESID 58 (I): H 7.988 7.988 8.113 -0.125 RESID 59 (W): N 130.896 130.896 128.749 2.147 RESID 59 (W): HA 4.829 4.829 4.331 0.498 RESID 59 (W): C 175.793 175.793 176.102 -0.309 RESID 59 (W): CA 57.229 57.229 57.129 0.100 RESID 59 (W): CB 29.908 29.908 28.974 0.934 RESID 59 (W): H 8.931 8.931 8.395 0.536 RESID 60 (G): N 111.218 111.218 110.825 0.393 RESID 60 (G): C 171.636 171.636 173.469 -1.833 RESID 60 (G): CA 44.214 44.214 45.541 -1.327 RESID 60 (G): H 7.839 7.839 8.402 -0.563 RESID 61 (E): N 120.606 120.606 119.200 1.406 RESID 61 (E): HA 3.858 3.858 4.043 -0.185 RESID 61 (E): C 177.011 177.011 177.634 -0.623 RESID 61 (E): CA 62.088 62.088 60.215 1.873 RESID 61 (E): CB 29.364 29.364 29.926 -0.562 RESID 61 (E): H 9.619 9.619 8.808 0.811 RESID 62 (D): N 114.943 114.943 114.678 0.265 RESID 62 (D): HA 4.334 4.334 4.701 -0.367 RESID 62 (D): C 179.228 179.228 176.350 2.878 RESID 62 (D): CA 57.208 57.208 54.561 2.647 RESID 62 (D): CB 39.477 39.477 40.371 -0.894 RESID 62 (D): H 8.396 8.396 8.705 -0.309 RESID 63 (T): N 112.857 112.857 108.175 4.682 RESID 63 (T): HA 4.116 4.116 4.622 -0.506 RESID 63 (T): C 177.971 177.971 175.592 2.379 RESID 63 (T): CA 63.601 63.601 62.669 0.932 RESID 63 (T): CB 68.918 68.918 70.962 -2.044 RESID 63 (T): H 8.246 8.246 7.390 0.856 RESID 64 (L): N 121.355 121.355 123.833 -2.478 RESID 64 (L): HA 4.233 4.233 4.148 0.085 RESID 64 (L): C 178.628 178.628 178.717 -0.089 RESID 64 (L): CA 58.314 58.314 58.365 -0.051 RESID 64 (L): CB 42.355 42.355 41.973 0.382 RESID 64 (L): H 8.809 8.809 8.334 0.475 RESID 65 (M): N 118.519 118.519 118.249 0.270 RESID 65 (M): HA 3.896 3.896 4.059 -0.163 RESID 65 (M): C 177.782 177.782 177.768 0.014 RESID 65 (M): CA 57.910 57.910 59.709 -1.799 RESID 65 (M): CB 31.019 31.019 32.748 -1.729 RESID 65 (M): H 7.934 7.934 8.369 -0.435 RESID 66 (E): N 117.027 117.027 117.439 -0.412 RESID 66 (E): HA 3.958 3.958 4.196 -0.238 RESID 66 (E): C 178.928 178.928 178.517 0.411 RESID 66 (E): CA 58.103 58.103 58.276 -0.173 RESID 66 (E): CB 29.676 29.676 29.072 0.604 RESID 66 (E): H 6.795 6.795 8.290 -1.495 RESID 67 (Y): N 120.608 120.608 122.126 -1.518 RESID 67 (Y): HA 3.501 3.501 3.458 0.043 RESID 67 (Y): C 176.312 176.312 176.977 -0.665 RESID 67 (Y): CA 59.911 59.911 61.127 -1.216 RESID 67 (Y): CB 40.118 40.118 38.682 1.436 RESID 67 (Y): H 8.170 8.170 7.613 0.557 RESID 68 (L): N 109.278 109.278 117.292 -8.014 RESID 68 (L): HA 2.986 2.986 3.771 -0.785 RESID 68 (L): C 176.652 176.652 178.607 -1.955 RESID 68 (L): CA 55.211 55.211 57.029 -1.818 RESID 68 (L): CB 41.188 41.188 41.375 -0.187 RESID 68 (L): H 8.108 8.108 8.637 -0.529 RESID 69 (E): N 119.118 119.118 120.558 -1.440 RESID 69 (E): HA 3.860 3.860 4.033 -0.173 RESID 69 (E): C 176.033 176.033 176.103 -0.070 RESID 69 (E): CA 58.526 58.526 59.332 -0.806 RESID 69 (E): CB 29.549 29.549 30.259 -0.710 RESID 69 (E): H 6.783 6.783 7.996 -1.213 RESID 70 (N): N 105.553 105.553 111.726 -6.173 RESID 70 (N): HA 4.131 4.131 5.588 -1.457 RESID 70 (N): C 172.247 172.247 173.064 -0.817 RESID 70 (N): CA 51.365 51.365 50.642 0.723 RESID 70 (N): CB 36.797 36.797 38.880 -2.083 RESID 70 (N): H 6.092 6.092 7.702 -1.610 RESID 71 (P): HA 3.517 3.517 3.773 -0.256 RESID 71 (P): C 176.414 176.414 178.121 -1.707 RESID 71 (P): CA 65.672 65.672 65.530 0.142 RESID 71 (P): CB 29.935 29.935 31.699 -1.764 RESID 72 (K): N 113.454 113.454 115.470 -2.016 RESID 72 (K): HA 3.715 3.715 4.277 -0.562 RESID 72 (K): C 177.234 177.234 178.195 -0.961 RESID 72 (K): CA 57.046 57.046 58.810 -1.764 RESID 72 (K): CB 31.565 31.565 31.443 0.122 RESID 72 (K): H 7.457 7.457 7.758 -0.301 RESID 73 (K): N 118.522 118.522 119.262 -0.740 RESID 73 (K): HA 3.790 3.790 4.165 -0.375 RESID 73 (K): C 176.890 176.890 178.911 -2.021 RESID 73 (K): CA 57.407 57.407 58.624 -1.217 RESID 73 (K): CB 32.899 32.899 32.714 0.185 RESID 73 (K): H 6.855 6.855 7.504 -0.649 RESID 74 (Y): N 118.674 118.674 119.219 -0.545 RESID 74 (Y): HA 4.231 4.231 4.304 -0.073 RESID 74 (Y): C 175.794 175.794 175.791 0.003 RESID 74 (Y): CA 60.721 60.721 61.362 -0.641 RESID 74 (Y): CB 39.536 39.536 39.786 -0.250 RESID 74 (Y): H 7.219 7.219 8.199 -0.980 RESID 75 (I): N 114.346 114.346 117.058 -2.712 RESID 75 (I): HA 4.067 4.067 4.690 -0.623 RESID 75 (I): C 179.773 179.773 173.874 5.899 RESID 75 (I): CA 58.474 58.474 57.038 1.436 RESID 75 (I): CB 37.615 37.615 38.867 -1.252 RESID 75 (I): H 8.189 8.189 8.274 -0.085 RESID 76 (P): HA 4.477 4.477 5.028 -0.551 RESID 76 (P): C 178.583 178.583 176.601 1.982 RESID 76 (P): CA 64.021 64.021 62.334 1.687 RESID 76 (P): CB 31.137 31.137 30.733 0.404 RESID 77 (G): N 108.831 108.831 111.047 -2.216 RESID 77 (G): C 174.866 174.866 174.352 0.514 RESID 77 (G): CA 44.314 44.314 46.088 -1.774 RESID 77 (G): H 8.563 8.563 7.830 0.733 RESID 78 (T): N 115.541 115.541 114.624 0.917 RESID 78 (T): HA 4.226 4.226 4.214 0.012 RESID 78 (T): C 173.114 173.114 175.285 -2.171 RESID 78 (T): CA 61.759 61.759 62.765 -1.006 RESID 78 (T): CB 67.910 67.910 69.671 -1.762 RESID 78 (T): H 7.922 7.922 7.978 -0.056 RESID 79 (K): HA 4.381 4.381 4.353 0.028 RESID 79 (K): C 175.845 175.845 176.578 -0.733 RESID 79 (K): CA 55.526 55.526 55.972 -0.446 RESID 79 (K): CB 32.303 32.303 32.386 -0.083 RESID 80 (M): N 123.515 123.515 121.926 1.589 RESID 80 (M): HA 2.934 2.934 4.405 -1.471 RESID 80 (M): C 171.833 171.833 174.985 -3.152 RESID 80 (M): CA 55.863 55.863 55.263 0.600 RESID 80 (M): CB 27.552 27.552 31.827 -4.275 RESID 80 (M): H 7.384 7.384 7.732 -0.348 RESID 81 (I): N 130.146 130.146 128.692 1.454 RESID 81 (I): HA 3.485 3.485 4.260 -0.775 RESID 81 (I): C 173.220 173.220 175.269 -2.049 RESID 81 (I): CA 59.285 59.285 60.281 -0.996 RESID 81 (I): CB 34.612 34.612 35.705 -1.093 RESID 81 (I): H 7.856 7.856 8.248 -0.392 RESID 82 (F): N 123.143 123.143 128.546 -5.403 RESID 82 (F): HA 4.327 4.327 4.749 -0.422 RESID 82 (F): C 174.333 174.333 174.733 -0.400 RESID 82 (F): CA 56.578 56.578 57.339 -0.761 RESID 82 (F): CB 40.644 40.644 42.299 -1.655 RESID 82 (F): H 6.529 6.529 7.927 -1.398 RESID 83 (V): N 125.079 125.079 126.414 -1.335 RESID 83 (V): HA 3.286 3.286 3.866 -0.580 RESID 83 (V): C 174.444 174.444 175.616 -1.172 RESID 83 (V): CA 64.273 64.273 64.361 -0.088 RESID 83 (V): CB 31.352 31.352 31.889 -0.537 RESID 83 (V): H 7.739 7.739 8.032 -0.293 RESID 84 (G): C 172.113 172.113 173.148 -1.035 RESID 84 (G): CA 42.836 42.836 44.614 -1.778 RESID 85 (I): N 120.758 120.758 122.773 -2.015 RESID 85 (I): HA 4.136 4.136 4.260 -0.124 RESID 85 (I): C 175.103 175.103 176.329 -1.226 RESID 85 (I): CA 59.390 59.390 61.725 -2.335 RESID 85 (I): CB 39.528 39.528 37.699 1.829 RESID 85 (I): H 8.327 8.327 9.021 -0.694 RESID 86 (K): N 127.466 127.466 128.827 -1.361 RESID 86 (K): HA 3.972 3.972 4.070 -0.098 RESID 86 (K): C 178.442 178.442 177.473 0.969 RESID 86 (K): CA 58.619 58.619 58.692 -0.073 RESID 86 (K): CB 32.343 32.343 32.781 -0.438 RESID 86 (K): H 8.518 8.518 8.742 -0.224 RESID 87 (K): N 120.309 120.309 119.680 0.629 RESID 87 (K): HA 4.247 4.247 4.272 -0.025 RESID 87 (K): C 177.569 177.569 177.704 -0.135 RESID 87 (K): CA 56.865 56.865 56.068 0.797 RESID 87 (K): CB 32.531 32.531 32.919 -0.388 RESID 87 (K): H 8.368 8.368 8.229 0.139 RESID 88 (K): N 129.999 129.999 124.953 5.046 RESID 88 (K): HA 3.562 3.562 3.961 -0.399 RESID 88 (K): C 177.664 177.664 178.137 -0.473 RESID 88 (K): CA 60.314 60.314 59.906 0.408 RESID 88 (K): CB 32.083 32.083 32.547 -0.464 RESID 88 (K): H 9.151 9.151 8.824 0.327 RESID 89 (E): N 117.925 117.925 118.461 -0.536 RESID 89 (E): HA 3.899 3.899 4.014 -0.115 RESID 89 (E): C 177.911 177.911 178.582 -0.671 RESID 89 (E): CA 59.760 59.760 59.334 0.425 RESID 89 (E): CB 28.814 28.814 28.603 0.211 RESID 89 (E): H 9.462 9.462 8.821 0.641 RESID 90 (E): N 116.437 116.437 119.503 -3.066 RESID 90 (E): HA 4.198 4.198 4.095 0.103 RESID 90 (E): C 178.730 178.730 178.919 -0.189 RESID 90 (E): CA 58.277 58.277 59.382 -1.105 RESID 90 (E): CB 29.990 29.990 29.461 0.529 RESID 90 (E): H 6.347 6.347 8.599 -2.252 RESID 91 (R): N 117.405 117.405 118.253 -0.848 RESID 91 (R): HA 3.740 3.740 4.042 -0.302 RESID 91 (R): C 177.430 177.430 178.246 -0.816 RESID 91 (R): CA 61.182 61.182 59.240 1.942 RESID 91 (R): CB 31.106 31.106 29.695 1.411 RESID 91 (R): H 7.423 7.423 7.594 -0.171 RESID 92 (A): N 120.161 120.161 122.133 -1.972 RESID 92 (A): HA 3.970 3.970 4.185 -0.215 RESID 92 (A): C 181.044 181.044 179.586 1.458 RESID 92 (A): CA 55.281 55.281 54.771 0.510 RESID 92 (A): CB 17.539 17.539 18.126 -0.587 RESID 92 (A): H 8.668 8.668 8.205 0.463 RESID 93 (D): N 122.101 122.101 120.273 1.828 RESID 93 (D): HA 4.208 4.208 4.578 -0.370 RESID 93 (D): C 177.634 177.634 178.331 -0.697 RESID 93 (D): CA 58.147 58.147 57.176 0.971 RESID 93 (D): CB 39.552 39.552 40.832 -1.280 RESID 93 (D): H 8.153 8.153 7.762 0.391 RESID 94 (L): N 121.208 121.208 122.402 -1.194 RESID 94 (L): HA 4.205 4.205 4.104 0.101 RESID 94 (L): C 178.395 178.395 178.913 -0.518 RESID 94 (L): CA 58.295 58.295 58.068 0.227 RESID 94 (L): CB 41.711 41.711 42.206 -0.495 RESID 94 (L): H 8.183 8.183 8.382 -0.199 RESID 95 (I): N 120.159 120.159 117.937 2.222 RESID 95 (I): HA 3.609 3.609 3.676 -0.067 RESID 95 (I): C 176.351 176.351 177.454 -1.103 RESID 95 (I): CA 66.222 66.222 65.197 1.025 RESID 95 (I): CB 37.668 37.668 37.441 0.227 RESID 95 (I): H 8.974 8.974 8.098 0.876 RESID 96 (A): N 123.001 123.001 122.642 0.359 RESID 96 (A): HA 4.026 4.026 3.972 0.054 RESID 96 (A): C 180.700 180.700 179.259 1.441 RESID 96 (A): CA 54.933 54.933 54.888 0.045 RESID 96 (A): CB 16.970 16.970 18.047 -1.077 RESID 96 (A): H 7.974 7.974 7.251 0.723 RESID 97 (Y): N 118.224 118.224 120.143 -1.919 RESID 97 (Y): HA 4.197 4.197 4.064 0.133 RESID 97 (Y): C 176.278 176.278 177.401 -1.123 RESID 97 (Y): CA 61.456 61.456 59.868 1.588 RESID 97 (Y): CB 36.943 36.943 38.158 -1.215 RESID 97 (Y): H 8.089 8.089 8.010 0.079 RESID 98 (L): N 119.118 119.118 118.540 0.578 RESID 98 (L): HA 3.334 3.334 3.362 -0.028 RESID 98 (L): C 179.188 179.188 179.148 0.040 RESID 98 (L): CA 57.650 57.650 57.771 -0.121 RESID 98 (L): CB 41.645 41.645 41.422 0.223 RESID 98 (L): H 8.982 8.982 8.333 0.649 RESID 99 (K): N 123.889 123.889 117.957 5.932 RESID 99 (K): HA 2.549 2.549 3.518 -0.969 RESID 99 (K): C 176.653 176.653 177.587 -0.934 RESID 99 (K): CA 59.190 59.190 58.458 0.732 RESID 99 (K): CB 31.869 31.869 31.833 0.036 RESID 99 (K): H 8.945 8.945 8.133 0.812 RESID 100 (K): N 116.726 116.726 117.240 -0.514 RESID 100 (K): HA 3.976 3.976 4.181 -0.205 RESID 100 (K): C 178.363 178.363 176.885 1.478 RESID 100 (K): CA 57.655 57.655 57.211 0.444 RESID 100 (K): CB 33.175 33.175 33.264 -0.089 RESID 100 (K): H 6.724 6.724 7.492 -0.768 RESID 101 (A): N 119.416 119.416 117.420 1.996 RESID 101 (A): HA 3.795 3.795 4.725 -0.930 RESID 101 (A): C 179.576 179.576 178.203 1.373 RESID 101 (A): CA 54.401 54.401 52.783 1.618 RESID 101 (A): CB 18.353 18.353 19.803 -1.450 RESID 101 (A): H 8.539 8.539 7.749 0.790 RESID 102 (T): N 101.974 101.974 108.133 -6.159 RESID 102 (T): HA 4.157 4.157 3.281 0.876 RESID 102 (T): C 172.872 172.872 174.203 -1.331 RESID 102 (T): CA 61.954 61.954 62.502 -0.548 RESID 102 (T): CB 69.403 69.403 69.828 -0.425 RESID 102 (T): H 7.810 7.810 7.974 -0.164 RESID 103 (N): N 118.372 118.372 118.302 0.070 RESID 103 (N): HA 4.767 4.767 4.902 -0.135 RESID 103 (N): C 173.663 173.663 174.810 -1.147 RESID 103 (N): CA 52.469 52.469 52.188 0.281 RESID 103 (N): CB 41.376 41.376 39.037 2.339 RESID 103 (N): H 6.968 6.968 7.933 -0.965 N HA C CA CB H RESID 3 (V): 4.991 -0.427 -0.359 0.584 -0.105 0.204 RESID 4 (E): 0.413 0.103 1.518 -0.521 -0.770 -0.003 RESID 5 (K): 2.796 -0.184 1.308 1.383 0.548 0.522 RESID 6 (G): 0.345 ----- -1.844 -0.024 ----- 0.522 RESID 7 (K): 2.975 -1.015 -1.075 -0.655 0.251 0.239 RESID 8 (K): -1.559 -0.249 0.254 0.589 0.139 -0.605 RESID 9 (I): -0.345 -0.178 -0.973 2.245 0.678 0.310 RESID 10 (F): -0.648 -0.366 0.299 0.422 0.067 0.809 RESID 11 (I): 0.596 -0.407 1.370 0.350 -0.528 0.297 RESID 12 (M): 0.279 -0.044 0.347 0.550 0.229 0.325 RESID 13 (K): -2.327 0.370 0.482 -0.064 0.960 0.631 RESID 14 (C): -1.565 0.703 1.596 -5.543 7.587 0.250 RESID 15 (S): -3.986 -0.380 -1.945 -0.977 -0.428 -0.917 RESID 16 (Q): 0.920 -0.174 -0.502 -0.511 -0.343 0.215 RESID 17 (C): -1.016 -0.482 -2.138 -4.913 8.651 -1.093 RESID 18 (H): -4.836 -2.086 ----- -1.251 -2.046 -1.959 RESID 19 (T): -3.177 -0.661 -0.147 -2.598 0.073 -0.788 RESID 20 (V): -8.316 -0.731 -1.796 -0.802 1.700 -0.917 RESID 21 (E): ----- -0.245 1.459 1.498 -1.706 ----- RESID 22 (K): 0.736 -0.963 0.365 -0.384 -1.107 -0.020 RESID 23 (G): 3.662 ----- 0.207 0.322 ----- 0.576 RESID 24 (G): -2.781 ----- -2.261 -1.181 ----- -0.401 RESID 25 (K): -1.443 -0.381 1.654 -0.033 0.287 0.290 RESID 26 (H): 2.922 -0.419 0.047 0.645 -0.696 0.330 RESID 27 (K): 7.902 -0.246 -1.082 -0.249 -2.237 -1.022 RESID 28 (T): ----- -0.158 -0.338 2.269 0.564 ----- RESID 29 (G): -2.450 ----- -2.433 -2.060 ----- -0.090 RESID 30 (P): ----- -0.918 ----- -2.878 -1.941 ----- RESID 31 (N): ----- -0.740 -0.410 -1.083 1.063 1.362 RESID 32 (L): 7.950 -0.039 -0.327 -2.522 1.315 -0.371 RESID 33 (H): 0.628 -0.601 1.926 3.376 -0.575 -0.883 RESID 34 (G): 0.374 ----- 0.960 0.648 ----- 0.574 RESID 35 (L): -3.982 -0.780 0.700 1.358 1.302 -1.043 RESID 36 (F): -4.403 -0.911 0.245 1.069 -1.372 0.597 RESID 37 (G): 0.684 ----- -0.068 -0.144 ----- 0.639 RESID 38 (R): 4.356 -0.279 -1.130 1.136 0.359 0.453 RESID 39 (K): 0.900 0.747 -4.021 -1.448 0.805 -0.281 RESID 40 (T): -1.619 -0.043 0.689 -0.077 -1.342 -0.342 RESID 41 (G): -1.969 ----- 0.952 1.181 ----- 0.326 RESID 42 (Q): -4.061 -0.195 0.700 -1.147 -0.437 -0.016 RESID 43 (A): -1.585 -0.464 0.498 0.992 -1.344 -0.382 RESID 44 (P): ----- -0.036 0.835 -0.443 -0.353 ----- RESID 45 (G): 1.532 ----- -0.817 -0.790 ----- -0.035 RESID 46 (Y): 0.921 -0.675 -1.779 2.246 -0.409 -0.149 RESID 50 (A): -0.217 -0.088 -0.653 0.009 -1.204 0.115 RESID 51 (A): ----- -0.060 -1.105 -0.965 -0.045 ----- RESID 52 (N): 0.837 -0.206 -1.246 -0.104 1.456 0.005 RESID 53 (K): 1.872 -0.213 0.460 -0.292 0.206 0.493 RESID 54 (N): 1.254 -0.272 -0.237 -1.230 -0.872 0.630 RESID 55 (K): 2.071 -0.415 0.785 1.931 -2.393 0.325 RESID 56 (G): ----- ----- ----- 1.635 ----- ----- RESID 57 (I): ----- -0.245 -1.180 -0.812 -3.277 ----- RESID 58 (I): -3.883 0.477 0.858 -2.299 0.010 -0.125 RESID 59 (W): 2.147 0.498 -0.309 0.100 0.934 0.536 RESID 60 (G): 0.393 ----- -1.833 -1.327 ----- -0.563 RESID 61 (E): 1.406 -0.185 -0.623 1.873 -0.562 0.811 RESID 62 (D): 0.265 -0.367 2.878 2.647 -0.894 -0.309 RESID 63 (T): 4.682 -0.506 2.379 0.932 -2.044 0.856 RESID 64 (L): -2.478 0.085 -0.089 -0.051 0.382 0.475 RESID 65 (M): 0.270 -0.163 0.014 -1.799 -1.729 -0.435 RESID 66 (E): -0.412 -0.238 0.411 -0.173 0.604 -1.495 RESID 67 (Y): -1.518 0.043 -0.665 -1.216 1.436 0.557 RESID 68 (L): -8.014 -0.785 -1.955 -1.818 -0.187 -0.529 RESID 69 (E): -1.440 -0.173 -0.070 -0.806 -0.710 -1.213 RESID 70 (N): -6.173 -1.457 -0.817 0.723 -2.083 -1.610 RESID 71 (P): ----- -0.256 -1.707 0.142 -1.764 ----- RESID 72 (K): -2.016 -0.562 -0.961 -1.764 0.122 -0.301 RESID 73 (K): -0.740 -0.375 -2.021 -1.217 0.185 -0.649 RESID 74 (Y): -0.545 -0.073 0.003 -0.641 -0.250 -0.980 RESID 75 (I): -2.712 -0.623 5.899 1.436 -1.252 -0.085 RESID 76 (P): ----- -0.551 1.982 1.687 0.404 ----- RESID 77 (G): -2.216 ----- 0.514 -1.774 ----- 0.733 RESID 78 (T): 0.917 0.012 -2.171 -1.006 -1.762 -0.056 RESID 79 (K): ----- 0.028 -0.733 -0.446 -0.083 ----- RESID 80 (M): 1.589 -1.471 -3.152 0.600 -4.275 -0.348 RESID 81 (I): 1.454 -0.775 -2.049 -0.996 -1.093 -0.392 RESID 82 (F): -5.403 -0.422 -0.400 -0.761 -1.655 -1.398 RESID 83 (V): -1.335 -0.580 -1.172 -0.088 -0.537 -0.293 RESID 84 (G): ----- ----- -1.035 -1.778 ----- ----- RESID 85 (I): -2.015 -0.124 -1.226 -2.335 1.829 -0.694 RESID 86 (K): -1.361 -0.098 0.969 -0.073 -0.438 -0.224 RESID 87 (K): 0.629 -0.025 -0.135 0.797 -0.388 0.139 RESID 88 (K): 5.046 -0.399 -0.473 0.408 -0.464 0.327 RESID 89 (E): -0.536 -0.115 -0.671 0.425 0.211 0.641 RESID 90 (E): -3.066 0.103 -0.189 -1.105 0.529 -2.252 RESID 91 (R): -0.848 -0.302 -0.816 1.942 1.411 -0.171 RESID 92 (A): -1.972 -0.215 1.458 0.510 -0.587 0.463 RESID 93 (D): 1.828 -0.370 -0.697 0.971 -1.280 0.391 RESID 94 (L): -1.194 0.101 -0.518 0.227 -0.495 -0.199 RESID 95 (I): 2.222 -0.067 -1.103 1.025 0.227 0.876 RESID 96 (A): 0.359 0.054 1.441 0.045 -1.077 0.723 RESID 97 (Y): -1.919 0.133 -1.123 1.588 -1.215 0.079 RESID 98 (L): 0.578 -0.028 0.040 -0.121 0.223 0.649 RESID 99 (K): 5.932 -0.969 -0.934 0.732 0.036 0.812 RESID 100 (K): -0.514 -0.205 1.478 0.444 -0.089 -0.768 RESID 101 (A): 1.996 -0.930 1.373 1.618 -1.450 0.790 RESID 102 (T): -6.159 0.876 -1.331 -0.548 -0.425 -0.164 RESID 103 (N): 0.070 -0.135 -1.147 0.281 2.339 -0.965 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 87 Average Difference: 0.270 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.672 ppm Count: 111 Average Difference: 0.318 +/- 0.594 ppm DATA CS_STAT_INFO C RMS: 1.409 ppm Count: 96 Average Difference: 0.214 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.450 ppm Count: 99 Average Difference: 0.123 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 1.714 ppm Count: 87 Average Difference: 0.184 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 88 Average Difference: 0.066 +/- 0.704 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.826 2.865 RESID 2 (D): HA 4.775 4.775 4.901 -0.126 RESID 2 (D): C 175.662 175.662 175.531 0.131 RESID 2 (D): CA 52.772 52.772 52.831 -0.059 RESID 2 (D): CB 42.313 42.313 43.495 -1.183 RESID 2 (D): H 9.541 9.541 8.482 1.059 RESID 3 (V): N 123.739 123.739 118.781 4.958 RESID 3 (V): HA 3.550 3.550 3.948 -0.398 RESID 3 (V): C 177.302 177.302 177.314 -0.012 RESID 3 (V): CA 65.946 65.946 65.368 0.578 RESID 3 (V): CB 31.965 31.965 32.314 -0.349 RESID 3 (V): H 8.569 8.569 8.386 0.183 RESID 4 (E): N 120.310 120.310 119.807 0.503 RESID 4 (E): HA 4.008 4.008 4.011 -0.003 RESID 4 (E): C 180.515 180.515 178.977 1.538 RESID 4 (E): CA 58.963 58.963 59.605 -0.642 RESID 4 (E): CB 28.479 28.479 29.459 -0.980 RESID 4 (E): H 8.083 8.083 8.327 -0.244 RESID 5 (K): N 121.058 121.058 119.356 1.702 RESID 5 (K): HA 3.899 3.899 4.134 -0.235 RESID 5 (K): C 180.515 180.515 179.149 1.366 RESID 5 (K): CA 59.459 59.459 58.198 1.261 RESID 5 (K): CB 32.454 32.454 31.969 0.485 RESID 5 (K): H 8.096 8.096 7.911 0.185 RESID 6 (G): N 107.193 107.193 107.772 -0.579 RESID 6 (G): C 174.012 174.012 176.131 -2.119 RESID 6 (G): CA 46.479 46.479 46.897 -0.418 RESID 6 (G): H 8.709 8.709 8.179 0.530 RESID 7 (K): N 124.124 124.124 121.615 2.509 RESID 7 (K): HA 2.160 2.160 3.219 -1.059 RESID 7 (K): C 177.457 177.457 178.735 -1.278 RESID 7 (K): CA 59.052 59.052 59.676 -0.625 RESID 7 (K): CB 32.105 32.105 31.834 0.271 RESID 7 (K): H 8.039 8.039 8.175 -0.136 RESID 8 (K): N 116.732 116.732 118.192 -1.460 RESID 8 (K): HA 3.815 3.815 4.101 -0.286 RESID 8 (K): C 179.228 179.228 179.128 0.100 RESID 8 (K): CA 59.322 59.322 58.502 0.820 RESID 8 (K): CB 31.815 31.815 31.864 -0.049 RESID 8 (K): H 6.958 6.958 7.558 -0.600 RESID 9 (I): N 119.269 119.269 120.233 -0.964 RESID 9 (I): HA 3.719 3.719 3.935 -0.216 RESID 9 (I): C 177.006 177.006 177.757 -0.751 RESID 9 (I): CA 65.105 65.105 62.487 2.618 RESID 9 (I): CB 37.562 37.562 36.923 0.639 RESID 9 (I): H 7.681 7.681 7.382 0.299 RESID 10 (F): N 120.908 120.908 121.643 -0.735 RESID 10 (F): HA 3.973 3.973 4.362 -0.389 RESID 10 (F): C 178.820 178.820 177.974 0.846 RESID 10 (F): CA 62.164 62.164 62.092 0.072 RESID 10 (F): CB 39.377 39.377 39.671 -0.294 RESID 10 (F): H 8.635 8.635 7.804 0.831 RESID 11 (I): N 121.053 121.053 118.757 2.296 RESID 11 (I): HA 3.316 3.316 3.805 -0.489 RESID 11 (I): C 178.867 178.867 177.614 1.253 RESID 11 (I): CA 65.622 65.622 65.054 0.568 RESID 11 (I): CB 37.617 37.617 38.029 -0.411 RESID 11 (I): H 8.834 8.834 8.607 0.227 RESID 12 (M): N 117.328 117.328 117.669 -0.341 RESID 12 (M): HA 4.219 4.219 4.243 -0.024 RESID 12 (M): C 177.972 177.972 177.436 0.536 RESID 12 (M): CA 58.560 58.560 58.127 0.433 RESID 12 (M): CB 33.675 33.675 33.389 0.285 RESID 12 (M): H 8.047 8.047 7.719 0.328 RESID 13 (K): N 113.452 113.452 114.873 -1.421 RESID 13 (K): HA 4.935 4.935 4.460 0.475 RESID 13 (K): C 177.353 177.353 177.184 0.169 RESID 13 (K): CA 57.260 57.260 57.861 -0.601 RESID 13 (K): CB 35.199 35.199 35.003 0.196 RESID 13 (K): H 9.016 9.016 8.189 0.827 RESID 14 (C): N 115.390 115.390 117.769 -2.379 RESID 14 (C): HA 5.296 5.296 4.549 0.747 RESID 14 (C): C 177.723 177.723 175.637 2.086 RESID 14 (C): CA 54.119 54.119 59.754 -5.635 RESID 14 (C): CB 36.784 36.784 28.939 7.845 RESID 14 (C): H 8.130 8.130 8.306 -0.176 RESID 15 (S): N 114.347 114.347 117.603 -3.256 RESID 15 (S): HA 3.768 3.768 4.292 -0.524 RESID 15 (S): C 174.272 174.272 175.861 -1.589 RESID 15 (S): CA 60.587 60.587 61.279 -0.691 RESID 15 (S): CB 62.483 62.483 63.358 -0.875 RESID 15 (S): H 7.297 7.297 8.137 -0.840 RESID 16 (Q): N 120.608 120.608 116.874 3.734 RESID 16 (Q): HA 3.909 3.909 4.173 -0.264 RESID 16 (Q): C 176.559 176.559 176.240 0.319 RESID 16 (Q): CA 57.938 57.938 57.776 0.162 RESID 16 (Q): CB 27.900 27.900 28.524 -0.624 RESID 16 (Q): H 8.879 8.879 8.492 0.387 RESID 17 (C): N 112.857 112.857 114.534 -1.677 RESID 17 (C): HA 4.084 4.084 4.736 -0.652 RESID 17 (C): C 171.419 171.419 174.582 -3.163 RESID 17 (C): CA 53.967 53.967 59.560 -5.593 RESID 17 (C): CB 38.172 38.172 30.555 7.617 RESID 17 (C): H 6.805 6.805 7.880 -1.075 RESID 18 (H): N 113.603 113.603 119.397 -5.794 RESID 18 (H): HA 3.622 3.622 5.348 -1.726 RESID 18 (H): CA 53.514 53.514 55.317 -1.803 RESID 18 (H): CB 31.916 31.916 32.240 -0.324 RESID 18 (H): H 6.223 6.223 8.331 -2.108 RESID 19 (T): N 109.280 109.280 114.820 -5.540 RESID 19 (T): HA 4.413 4.413 4.872 -0.459 RESID 19 (T): C 174.026 174.026 174.250 -0.224 RESID 19 (T): CA 58.557 58.557 61.794 -3.237 RESID 19 (T): CB 71.176 71.176 70.969 0.207 RESID 19 (T): H 7.636 7.636 8.317 -0.681 RESID 20 (V): N 110.620 110.620 122.443 -11.823 RESID 20 (V): HA 3.765 3.765 4.733 -0.968 RESID 20 (V): C 173.470 173.470 175.268 -1.798 RESID 20 (V): CA 60.794 60.794 60.691 0.103 RESID 20 (V): CB 33.427 33.427 30.640 2.787 RESID 20 (V): H 7.675 7.675 8.840 -1.165 RESID 21 (E): HA 4.134 4.134 4.337 -0.203 RESID 21 (E): C 177.538 177.538 176.017 1.521 RESID 21 (E): CA 56.452 56.452 55.403 1.049 RESID 21 (E): CB 29.646 29.646 31.089 -1.443 RESID 22 (K): N 126.123 126.123 128.756 -2.633 RESID 22 (K): HA 3.052 3.052 3.500 -0.448 RESID 22 (K): C 177.538 177.538 175.818 1.720 RESID 22 (K): CA 57.749 57.749 56.486 1.263 RESID 22 (K): CB 30.941 30.941 30.024 0.917 RESID 22 (K): H 8.717 8.717 8.751 -0.034 RESID 23 (G): N 117.177 117.177 109.315 7.862 RESID 23 (G): C 174.531 174.531 173.580 0.951 RESID 23 (G): CA 44.906 44.906 44.962 -0.056 RESID 23 (G): H 9.078 9.078 8.000 1.078 RESID 24 (G): N 107.042 107.042 107.287 -0.245 RESID 24 (G): C 172.234 172.234 174.598 -2.364 RESID 24 (G): CA 44.146 44.146 45.393 -1.247 RESID 24 (G): H 7.730 7.730 7.926 -0.196 RESID 25 (K): N 118.452 118.452 121.462 -3.010 RESID 25 (K): HA 3.833 3.833 4.258 -0.425 RESID 25 (K): C 178.209 178.209 176.024 2.185 RESID 25 (K): CA 55.712 55.712 55.467 0.245 RESID 25 (K): CB 32.861 32.861 34.242 -1.381 RESID 25 (K): H 8.222 8.222 8.184 0.038 RESID 26 (H): N 122.465 122.465 117.320 5.145 RESID 26 (H): HA 4.192 4.192 4.933 -0.741 RESID 26 (H): C 175.081 175.081 175.475 -0.394 RESID 26 (H): CA 55.813 55.813 55.455 0.358 RESID 26 (H): CB 30.173 30.173 29.944 0.230 RESID 26 (H): H 8.545 8.545 8.086 0.459 RESID 27 (K): N 126.571 126.571 125.016 1.555 RESID 27 (K): HA 4.370 4.370 4.637 -0.267 RESID 27 (K): C 175.781 175.781 176.365 -0.584 RESID 27 (K): CA 55.066 55.066 54.645 0.421 RESID 27 (K): CB 30.731 30.731 34.633 -3.902 RESID 27 (K): H 7.439 7.439 8.231 -0.792 RESID 28 (T): HA 4.017 4.017 4.177 -0.160 RESID 28 (T): C 174.931 174.931 175.471 -0.540 RESID 28 (T): CA 67.083 67.083 64.411 2.672 RESID 28 (T): CB 69.766 69.766 68.998 0.768 RESID 29 (G): N 106.150 106.150 108.198 -2.048 RESID 29 (G): C 169.328 169.328 171.500 -2.172 RESID 29 (G): CA 40.882 40.882 42.884 -2.002 RESID 29 (G): H 7.548 7.548 7.388 0.160 RESID 30 (P): HA 3.590 3.590 4.426 -0.836 RESID 30 (P): CA 60.269 60.269 62.911 -2.642 RESID 30 (P): CB 31.020 31.020 32.647 -1.627 RESID 31 (N): HA 4.023 4.023 4.347 -0.324 RESID 31 (N): C 176.303 176.303 176.961 -0.658 RESID 31 (N): CA 54.344 54.344 55.332 -0.988 RESID 31 (N): CB 39.785 39.785 38.564 1.221 RESID 31 (N): H 10.198 10.198 7.739 2.459 RESID 32 (L): N 121.653 121.653 113.533 8.120 RESID 32 (L): HA 3.867 3.867 3.715 0.152 RESID 32 (L): C 174.533 174.533 174.814 -0.281 RESID 32 (L): CA 53.287 53.287 55.570 -2.283 RESID 32 (L): CB 42.520 42.520 41.190 1.330 RESID 32 (L): H 7.889 7.889 7.803 0.086 RESID 33 (H): N 119.860 119.860 117.812 2.048 RESID 33 (H): HA 3.707 3.707 4.168 -0.461 RESID 33 (H): C 176.992 176.992 176.019 0.973 RESID 33 (H): CA 60.491 60.491 58.334 2.157 RESID 33 (H): CB 28.223 28.223 29.889 -1.666 RESID 33 (H): H 7.445 7.445 7.803 -0.358 RESID 34 (G): N 114.645 114.645 115.325 -0.680 RESID 34 (G): C 174.473 174.473 174.290 0.183 RESID 34 (G): CA 45.713 45.713 45.647 0.066 RESID 34 (G): H 8.763 8.763 8.300 0.463 RESID 35 (L): N 117.774 117.774 120.661 -2.887 RESID 35 (L): HA 3.527 3.527 3.911 -0.384 RESID 35 (L): C 176.507 176.507 176.421 0.086 RESID 35 (L): CA 57.459 57.459 57.233 0.226 RESID 35 (L): CB 43.808 43.808 41.731 2.077 RESID 35 (L): H 7.010 7.010 7.291 -0.281 RESID 36 (F): N 113.600 113.600 116.931 -3.331 RESID 36 (F): HA 3.848 3.848 4.471 -0.623 RESID 36 (F): C 176.553 176.553 176.506 0.047 RESID 36 (F): CA 59.702 59.702 59.695 0.007 RESID 36 (F): CB 36.223 36.223 37.402 -1.179 RESID 36 (F): H 8.694 8.694 8.224 0.470 RESID 37 (G): N 112.857 112.857 112.691 0.166 RESID 37 (G): C 173.382 173.382 173.578 -0.196 RESID 37 (G): CA 44.455 44.455 44.807 -0.352 RESID 37 (G): H 8.839 8.839 8.834 0.005 RESID 38 (R): N 124.035 124.035 120.904 3.131 RESID 38 (R): HA 4.449 4.449 4.581 -0.132 RESID 38 (R): C 174.415 174.415 175.208 -0.793 RESID 38 (R): CA 55.764 55.764 55.230 0.534 RESID 38 (R): CB 32.411 32.411 31.672 0.739 RESID 38 (R): H 8.215 8.215 7.922 0.293 RESID 39 (K): N 123.290 123.290 123.210 0.080 RESID 39 (K): HA 4.847 4.847 4.595 0.252 RESID 39 (K): C 172.219 172.219 175.805 -3.586 RESID 39 (K): CA 55.199 55.199 54.927 0.272 RESID 39 (K): CB 33.682 33.682 33.103 0.578 RESID 39 (K): H 8.147 8.147 8.510 -0.363 RESID 40 (T): N 113.158 113.158 114.932 -1.774 RESID 40 (T): HA 4.463 4.463 4.506 -0.043 RESID 40 (T): C 175.638 175.638 175.815 -0.177 RESID 40 (T): CA 61.920 61.920 62.282 -0.363 RESID 40 (T): CB 68.539 68.539 69.597 -1.058 RESID 40 (T): H 7.804 7.804 8.379 -0.575 RESID 41 (G): N 111.811 111.811 110.232 1.579 RESID 41 (G): C 174.720 174.720 173.647 1.073 RESID 41 (G): CA 46.409 46.409 45.813 0.596 RESID 41 (G): H 9.040 9.040 8.541 0.499 RESID 42 (Q): N 117.180 117.180 114.998 2.182 RESID 42 (Q): HA 4.354 4.354 4.516 -0.162 RESID 42 (Q): C 175.152 175.152 174.993 0.159 RESID 42 (Q): CA 54.615 54.615 55.424 -0.809 RESID 42 (Q): CB 28.977 28.977 30.071 -1.094 RESID 42 (Q): H 8.084 8.084 8.446 -0.362 RESID 43 (A): N 125.825 125.825 123.740 2.085 RESID 43 (A): HA 4.536 4.536 4.797 -0.261 RESID 43 (A): C 175.308 175.308 175.175 0.133 RESID 43 (A): CA 49.991 49.991 51.083 -1.092 RESID 43 (A): CB 18.488 18.488 19.334 -0.846 RESID 43 (A): H 8.063 8.063 7.719 0.344 RESID 44 (P): HA 4.356 4.356 4.279 0.077 RESID 44 (P): C 178.294 178.294 177.938 0.356 RESID 44 (P): CA 63.456 63.456 63.894 -0.438 RESID 44 (P): CB 31.514 31.514 32.129 -0.615 RESID 45 (G): N 112.024 112.024 106.410 5.614 RESID 45 (G): C 173.301 173.301 174.291 -0.990 RESID 45 (G): CA 45.350 45.350 45.527 -0.177 RESID 45 (G): H 8.831 8.831 8.044 0.787 RESID 46 (Y): N 120.307 120.307 118.754 1.553 RESID 46 (Y): HA 4.192 4.192 4.754 -0.562 RESID 46 (Y): C 174.910 174.910 174.199 0.711 RESID 46 (Y): CA 57.515 57.515 56.134 1.381 RESID 46 (Y): CB 39.539 39.539 41.306 -1.766 RESID 46 (Y): H 7.661 7.661 7.356 0.305 RESID 50 (A): N 125.381 125.381 128.851 -3.470 RESID 50 (A): HA 4.166 4.166 4.567 -0.401 RESID 50 (A): C 178.430 178.430 178.238 0.192 RESID 50 (A): CA 53.813 53.813 53.109 0.704 RESID 50 (A): CB 17.942 17.942 18.992 -1.050 RESID 50 (A): H 8.507 8.507 8.732 -0.225 RESID 51 (A): HA 3.993 3.993 4.012 -0.019 RESID 51 (A): C 178.634 178.634 179.161 -0.527 RESID 51 (A): CA 53.932 53.932 54.920 -0.988 RESID 51 (A): CB 18.249 18.249 18.478 -0.229 RESID 52 (N): N 117.178 117.178 114.341 2.837 RESID 52 (N): HA 4.329 4.329 4.445 -0.116 RESID 52 (N): C 176.255 176.255 175.621 0.634 RESID 52 (N): CA 55.769 55.769 55.602 0.167 RESID 52 (N): CB 39.253 39.253 38.395 0.858 RESID 52 (N): H 8.286 8.286 8.030 0.256 RESID 53 (K): N 120.164 120.164 119.302 0.862 RESID 53 (K): HA 3.728 3.728 4.306 -0.578 RESID 53 (K): C 177.676 177.676 177.576 0.100 RESID 53 (K): CA 58.402 58.402 57.903 0.499 RESID 53 (K): CB 32.296 32.296 34.160 -1.864 RESID 53 (K): H 8.152 8.152 7.706 0.446 RESID 54 (N): N 116.286 116.286 118.301 -2.015 RESID 54 (N): HA 4.389 4.389 4.641 -0.252 RESID 54 (N): C 175.501 175.501 177.204 -1.703 RESID 54 (N): CA 53.488 53.488 55.326 -1.838 RESID 54 (N): CB 38.101 38.101 38.948 -0.847 RESID 54 (N): H 8.553 8.553 8.569 -0.016 RESID 55 (K): N 121.354 121.354 121.121 0.233 RESID 55 (K): HA 4.032 4.032 4.219 -0.187 RESID 55 (K): C 177.422 177.422 176.683 0.739 RESID 55 (K): CA 56.818 56.818 55.685 1.133 RESID 55 (K): CB 31.536 31.536 31.328 0.208 RESID 55 (K): H 7.634 7.634 7.606 0.028 RESID 56 (G): CA 46.052 46.052 45.498 0.554 RESID 57 (I): HA 4.042 4.042 4.338 -0.296 RESID 57 (I): C 173.923 173.923 174.153 -0.230 RESID 57 (I): CA 58.621 58.621 59.787 -1.166 RESID 57 (I): CB 38.366 38.366 40.066 -1.700 RESID 58 (I): N 121.053 121.053 126.730 -5.677 RESID 58 (I): HA 4.082 4.082 4.234 -0.152 RESID 58 (I): C 177.495 177.495 173.733 3.762 RESID 58 (I): CA 58.867 58.867 59.105 -0.237 RESID 58 (I): CB 38.504 38.504 41.286 -2.782 RESID 58 (I): H 7.988 7.988 7.874 0.114 RESID 59 (W): N 130.896 130.896 127.411 3.485 RESID 59 (W): HA 4.829 4.829 4.526 0.303 RESID 59 (W): C 175.793 175.793 175.302 0.491 RESID 59 (W): CA 57.229 57.229 56.855 0.374 RESID 59 (W): CB 29.908 29.908 29.275 0.633 RESID 59 (W): H 8.931 8.931 8.791 0.140 RESID 60 (G): N 111.218 111.218 110.186 1.032 RESID 60 (G): C 171.636 171.636 173.414 -1.778 RESID 60 (G): CA 44.214 44.214 45.069 -0.855 RESID 60 (G): H 7.839 7.839 7.822 0.017 RESID 61 (E): N 120.606 120.606 119.662 0.944 RESID 61 (E): HA 3.858 3.858 4.112 -0.254 RESID 61 (E): C 177.011 177.011 177.588 -0.577 RESID 61 (E): CA 62.088 62.088 59.786 2.302 RESID 61 (E): CB 29.364 29.364 29.866 -0.501 RESID 61 (E): H 9.619 9.619 8.981 0.638 RESID 62 (D): N 114.943 114.943 116.821 -1.878 RESID 62 (D): HA 4.334 4.334 4.631 -0.297 RESID 62 (D): C 179.228 179.228 176.709 2.519 RESID 62 (D): CA 57.208 57.208 55.351 1.857 RESID 62 (D): CB 39.477 39.477 40.703 -1.226 RESID 62 (D): H 8.396 8.396 8.751 -0.355 RESID 63 (T): N 112.857 112.857 109.702 3.155 RESID 63 (T): HA 4.116 4.116 4.653 -0.537 RESID 63 (T): C 177.971 177.971 175.916 2.055 RESID 63 (T): CA 63.601 63.601 63.053 0.548 RESID 63 (T): CB 68.918 68.918 70.480 -1.562 RESID 63 (T): H 8.246 8.246 7.296 0.950 RESID 64 (L): N 121.355 121.355 124.136 -2.781 RESID 64 (L): HA 4.233 4.233 3.999 0.234 RESID 64 (L): C 178.628 178.628 178.894 -0.266 RESID 64 (L): CA 58.314 58.314 58.336 -0.022 RESID 64 (L): CB 42.355 42.355 41.854 0.501 RESID 64 (L): H 8.809 8.809 8.753 0.056 RESID 65 (M): N 118.519 118.519 118.143 0.376 RESID 65 (M): HA 3.896 3.896 4.086 -0.190 RESID 65 (M): C 177.782 177.782 177.514 0.268 RESID 65 (M): CA 57.910 57.910 58.963 -1.053 RESID 65 (M): CB 31.019 31.019 32.351 -1.332 RESID 65 (M): H 7.934 7.934 7.958 -0.024 RESID 66 (E): N 117.027 117.027 118.754 -1.727 RESID 66 (E): HA 3.958 3.958 4.152 -0.194 RESID 66 (E): C 178.928 178.928 178.770 0.158 RESID 66 (E): CA 58.103 58.103 58.719 -0.617 RESID 66 (E): CB 29.676 29.676 29.057 0.619 RESID 66 (E): H 6.795 6.795 8.145 -1.350 RESID 67 (Y): N 120.608 120.608 122.291 -1.683 RESID 67 (Y): HA 3.501 3.501 3.978 -0.477 RESID 67 (Y): C 176.312 176.312 177.840 -1.528 RESID 67 (Y): CA 59.911 59.911 61.438 -1.527 RESID 67 (Y): CB 40.118 40.118 38.685 1.433 RESID 67 (Y): H 8.170 8.170 7.980 0.190 RESID 68 (L): N 109.278 109.278 117.907 -8.629 RESID 68 (L): HA 2.986 2.986 3.897 -0.911 RESID 68 (L): C 176.652 176.652 178.694 -2.042 RESID 68 (L): CA 55.211 55.211 56.970 -1.759 RESID 68 (L): CB 41.188 41.188 41.437 -0.249 RESID 68 (L): H 8.108 8.108 8.567 -0.459 RESID 69 (E): N 119.118 119.118 119.978 -0.860 RESID 69 (E): HA 3.860 3.860 4.319 -0.459 RESID 69 (E): C 176.033 176.033 175.897 0.136 RESID 69 (E): CA 58.526 58.526 59.065 -0.539 RESID 69 (E): CB 29.549 29.549 30.511 -0.962 RESID 69 (E): H 6.783 6.783 8.098 -1.315 RESID 70 (N): N 105.553 105.553 111.838 -6.285 RESID 70 (N): HA 4.131 4.131 5.431 -1.300 RESID 70 (N): C 172.247 172.247 172.765 -0.518 RESID 70 (N): CA 51.365 51.365 51.302 0.063 RESID 70 (N): CB 36.797 36.797 38.441 -1.644 RESID 70 (N): H 6.092 6.092 7.803 -1.711 RESID 71 (P): HA 3.517 3.517 3.379 0.138 RESID 71 (P): C 176.414 176.414 177.982 -1.568 RESID 71 (P): CA 65.672 65.672 65.326 0.346 RESID 71 (P): CB 29.935 29.935 31.728 -1.793 RESID 72 (K): N 113.454 113.454 115.426 -1.972 RESID 72 (K): HA 3.715 3.715 4.100 -0.385 RESID 72 (K): C 177.234 177.234 178.167 -0.933 RESID 72 (K): CA 57.046 57.046 58.816 -1.770 RESID 72 (K): CB 31.565 31.565 31.273 0.293 RESID 72 (K): H 7.457 7.457 7.746 -0.289 RESID 73 (K): N 118.522 118.522 118.805 -0.283 RESID 73 (K): HA 3.790 3.790 4.165 -0.375 RESID 73 (K): C 176.890 176.890 178.514 -1.624 RESID 73 (K): CA 57.407 57.407 58.427 -1.020 RESID 73 (K): CB 32.899 32.899 32.771 0.128 RESID 73 (K): H 6.855 6.855 7.511 -0.656 RESID 74 (Y): N 118.674 118.674 119.421 -0.747 RESID 74 (Y): HA 4.231 4.231 4.311 -0.080 RESID 74 (Y): C 175.794 175.794 175.321 0.473 RESID 74 (Y): CA 60.721 60.721 61.136 -0.415 RESID 74 (Y): CB 39.536 39.536 40.263 -0.727 RESID 74 (Y): H 7.219 7.219 7.768 -0.549 RESID 75 (I): N 114.346 114.346 117.126 -2.780 RESID 75 (I): HA 4.067 4.067 4.723 -0.656 RESID 75 (I): C 179.773 179.773 173.805 5.968 RESID 75 (I): CA 58.474 58.474 57.245 1.229 RESID 75 (I): CB 37.615 37.615 37.953 -0.338 RESID 75 (I): H 8.189 8.189 8.177 0.012 RESID 76 (P): HA 4.477 4.477 4.901 -0.424 RESID 76 (P): C 178.583 178.583 176.879 1.704 RESID 76 (P): CA 64.021 64.021 62.991 1.030 RESID 76 (P): CB 31.137 31.137 30.020 1.117 RESID 77 (G): N 108.831 108.831 109.253 -0.422 RESID 77 (G): C 174.866 174.866 174.140 0.726 RESID 77 (G): CA 44.314 44.314 46.015 -1.701 RESID 77 (G): H 8.563 8.563 8.467 0.096 RESID 78 (T): N 115.541 115.541 116.575 -1.034 RESID 78 (T): HA 4.226 4.226 4.448 -0.222 RESID 78 (T): C 173.114 173.114 175.553 -2.439 RESID 78 (T): CA 61.759 61.759 62.863 -1.104 RESID 78 (T): CB 67.910 67.910 70.238 -2.328 RESID 78 (T): H 7.922 7.922 7.754 0.168 RESID 79 (K): HA 4.381 4.381 4.258 0.123 RESID 79 (K): C 175.845 175.845 177.144 -1.299 RESID 79 (K): CA 55.526 55.526 56.528 -1.002 RESID 79 (K): CB 32.303 32.303 32.464 -0.161 RESID 80 (M): N 123.515 123.515 121.496 2.019 RESID 80 (M): HA 2.934 2.934 4.437 -1.503 RESID 80 (M): C 171.833 171.833 174.894 -3.061 RESID 80 (M): CA 55.863 55.863 55.594 0.269 RESID 80 (M): CB 27.552 27.552 32.179 -4.627 RESID 80 (M): H 7.384 7.384 7.593 -0.209 RESID 81 (I): N 130.146 130.146 128.463 1.683 RESID 81 (I): HA 3.485 3.485 4.234 -0.749 RESID 81 (I): C 173.220 173.220 175.334 -2.114 RESID 81 (I): CA 59.285 59.285 60.348 -1.063 RESID 81 (I): CB 34.612 34.612 35.528 -0.916 RESID 81 (I): H 7.856 7.856 8.279 -0.423 RESID 82 (F): N 123.143 123.143 128.510 -5.367 RESID 82 (F): HA 4.327 4.327 4.757 -0.430 RESID 82 (F): C 174.333 174.333 174.709 -0.376 RESID 82 (F): CA 56.578 56.578 57.205 -0.626 RESID 82 (F): CB 40.644 40.644 42.310 -1.667 RESID 82 (F): H 6.529 6.529 7.998 -1.469 RESID 83 (V): N 125.079 125.079 124.494 0.585 RESID 83 (V): HA 3.286 3.286 4.018 -0.732 RESID 83 (V): C 174.444 174.444 176.242 -1.798 RESID 83 (V): CA 64.273 64.273 64.446 -0.173 RESID 83 (V): CB 31.352 31.352 31.872 -0.520 RESID 83 (V): H 7.739 7.739 8.115 -0.376 RESID 84 (G): C 172.113 172.113 173.050 -0.937 RESID 84 (G): CA 42.836 42.836 45.108 -2.272 RESID 85 (I): N 120.758 120.758 121.760 -1.002 RESID 85 (I): HA 4.136 4.136 4.464 -0.328 RESID 85 (I): C 175.103 175.103 175.536 -0.433 RESID 85 (I): CA 59.390 59.390 60.337 -0.947 RESID 85 (I): CB 39.528 39.528 37.549 1.979 RESID 85 (I): H 8.327 8.327 8.834 -0.507 RESID 86 (K): N 127.466 127.466 126.537 0.929 RESID 86 (K): HA 3.972 3.972 3.957 0.015 RESID 86 (K): C 178.442 178.442 176.199 2.243 RESID 86 (K): CA 58.619 58.619 58.831 -0.212 RESID 86 (K): CB 32.343 32.343 32.792 -0.449 RESID 86 (K): H 8.518 8.518 8.457 0.061 RESID 87 (K): N 120.309 120.309 117.623 2.686 RESID 87 (K): HA 4.247 4.247 4.310 -0.063 RESID 87 (K): C 177.569 177.569 177.856 -0.287 RESID 87 (K): CA 56.865 56.865 56.201 0.664 RESID 87 (K): CB 32.531 32.531 33.298 -0.767 RESID 87 (K): H 8.368 8.368 7.904 0.464 RESID 88 (K): N 129.999 129.999 124.973 5.026 RESID 88 (K): HA 3.562 3.562 4.059 -0.497 RESID 88 (K): C 177.664 177.664 178.397 -0.733 RESID 88 (K): CA 60.314 60.314 58.994 1.320 RESID 88 (K): CB 32.083 32.083 32.164 -0.081 RESID 88 (K): H 9.151 9.151 8.859 0.292 RESID 89 (E): N 117.925 117.925 120.339 -2.414 RESID 89 (E): HA 3.899 3.899 4.114 -0.215 RESID 89 (E): C 177.911 177.911 178.783 -0.872 RESID 89 (E): CA 59.760 59.760 59.388 0.372 RESID 89 (E): CB 28.814 28.814 28.616 0.198 RESID 89 (E): H 9.462 9.462 8.986 0.476 RESID 90 (E): N 116.437 116.437 119.230 -2.793 RESID 90 (E): HA 4.198 4.198 4.222 -0.024 RESID 90 (E): C 178.730 178.730 179.093 -0.363 RESID 90 (E): CA 58.277 58.277 58.951 -0.674 RESID 90 (E): CB 29.990 29.990 29.488 0.503 RESID 90 (E): H 6.347 6.347 8.517 -2.170 RESID 91 (R): N 117.405 117.405 119.724 -2.319 RESID 91 (R): HA 3.740 3.740 3.942 -0.202 RESID 91 (R): C 177.430 177.430 178.446 -1.016 RESID 91 (R): CA 61.182 61.182 59.941 1.241 RESID 91 (R): CB 31.106 31.106 30.131 0.975 RESID 91 (R): H 7.423 7.423 7.807 -0.384 RESID 92 (A): N 120.161 120.161 121.829 -1.668 RESID 92 (A): HA 3.970 3.970 4.136 -0.166 RESID 92 (A): C 181.044 181.044 179.632 1.412 RESID 92 (A): CA 55.281 55.281 55.271 0.010 RESID 92 (A): CB 17.539 17.539 18.121 -0.582 RESID 92 (A): H 8.668 8.668 8.510 0.158 RESID 93 (D): N 122.101 122.101 120.104 1.997 RESID 93 (D): HA 4.208 4.208 4.537 -0.329 RESID 93 (D): C 177.634 177.634 178.524 -0.890 RESID 93 (D): CA 58.147 58.147 57.420 0.727 RESID 93 (D): CB 39.552 39.552 40.622 -1.070 RESID 93 (D): H 8.153 8.153 7.553 0.600 RESID 94 (L): N 121.208 121.208 122.328 -1.120 RESID 94 (L): HA 4.205 4.205 4.128 0.077 RESID 94 (L): C 178.395 178.395 178.911 -0.516 RESID 94 (L): CA 58.295 58.295 58.143 0.152 RESID 94 (L): CB 41.711 41.711 42.249 -0.538 RESID 94 (L): H 8.183 8.183 8.449 -0.266 RESID 95 (I): N 120.159 120.159 118.249 1.910 RESID 95 (I): HA 3.609 3.609 3.663 -0.054 RESID 95 (I): C 176.351 176.351 177.638 -1.287 RESID 95 (I): CA 66.222 66.222 65.369 0.853 RESID 95 (I): CB 37.668 37.668 37.610 0.058 RESID 95 (I): H 8.974 8.974 8.509 0.465 RESID 96 (A): N 123.001 123.001 123.084 -0.083 RESID 96 (A): HA 4.026 4.026 3.981 0.045 RESID 96 (A): C 180.700 180.700 179.198 1.502 RESID 96 (A): CA 54.933 54.933 55.183 -0.250 RESID 96 (A): CB 16.970 16.970 18.097 -1.127 RESID 96 (A): H 7.974 7.974 7.561 0.413 RESID 97 (Y): N 118.224 118.224 120.193 -1.969 RESID 97 (Y): HA 4.197 4.197 4.127 0.070 RESID 97 (Y): C 176.278 176.278 177.437 -1.159 RESID 97 (Y): CA 61.456 61.456 59.580 1.876 RESID 97 (Y): CB 36.943 36.943 38.181 -1.238 RESID 97 (Y): H 8.089 8.089 8.046 0.043 RESID 98 (L): N 119.118 119.118 118.969 0.149 RESID 98 (L): HA 3.334 3.334 3.355 -0.021 RESID 98 (L): C 179.188 179.188 179.236 -0.048 RESID 98 (L): CA 57.650 57.650 58.185 -0.535 RESID 98 (L): CB 41.645 41.645 41.408 0.237 RESID 98 (L): H 8.982 8.982 8.679 0.303 RESID 99 (K): N 123.889 123.889 119.424 4.465 RESID 99 (K): HA 2.549 2.549 3.687 -1.138 RESID 99 (K): C 176.653 176.653 179.000 -2.347 RESID 99 (K): CA 59.190 59.190 59.570 -0.380 RESID 99 (K): CB 31.869 31.869 31.903 -0.034 RESID 99 (K): H 8.945 8.945 8.173 0.772 RESID 100 (K): N 116.726 116.726 118.963 -2.237 RESID 100 (K): HA 3.976 3.976 4.010 -0.034 RESID 100 (K): C 178.363 178.363 177.535 0.828 RESID 100 (K): CA 57.655 57.655 58.367 -0.712 RESID 100 (K): CB 33.175 33.175 32.462 0.713 RESID 100 (K): H 6.724 6.724 7.697 -0.973 RESID 101 (A): N 119.416 119.416 116.734 2.682 RESID 101 (A): HA 3.795 3.795 4.627 -0.832 RESID 101 (A): C 179.576 179.576 177.592 1.984 RESID 101 (A): CA 54.401 54.401 52.975 1.426 RESID 101 (A): CB 18.353 18.353 19.714 -1.361 RESID 101 (A): H 8.539 8.539 8.010 0.529 RESID 102 (T): N 101.974 101.974 107.850 -5.876 RESID 102 (T): HA 4.157 4.157 3.382 0.775 RESID 102 (T): C 172.872 172.872 174.915 -2.043 RESID 102 (T): CA 61.954 61.954 61.595 0.359 RESID 102 (T): CB 69.403 69.403 69.450 -0.047 RESID 102 (T): H 7.810 7.810 7.750 0.060 RESID 103 (N): N 118.372 118.372 119.212 -0.840 RESID 103 (N): HA 4.767 4.767 4.738 0.029 RESID 103 (N): C 173.663 173.663 174.993 -1.330 RESID 103 (N): CA 52.469 52.469 52.676 -0.207 RESID 103 (N): CB 41.376 41.376 38.364 3.012 RESID 103 (N): H 6.968 6.968 7.566 -0.598 N HA C CA CB H RESID 3 (V): 4.958 -0.398 -0.012 0.578 -0.349 0.183 RESID 4 (E): 0.503 -0.003 1.538 -0.642 -0.980 -0.244 RESID 5 (K): 1.702 -0.235 1.366 1.261 0.485 0.185 RESID 6 (G): -0.579 ----- -2.119 -0.418 ----- 0.530 RESID 7 (K): 2.509 -1.059 -1.278 -0.625 0.271 -0.136 RESID 8 (K): -1.460 -0.286 0.100 0.820 -0.049 -0.600 RESID 9 (I): -0.964 -0.216 -0.751 2.618 0.639 0.299 RESID 10 (F): -0.735 -0.389 0.846 0.072 -0.294 0.831 RESID 11 (I): 2.296 -0.489 1.253 0.568 -0.411 0.227 RESID 12 (M): -0.341 -0.024 0.536 0.433 0.285 0.328 RESID 13 (K): -1.421 0.475 0.169 -0.601 0.196 0.827 RESID 14 (C): -2.379 0.747 2.086 -5.635 7.845 -0.176 RESID 15 (S): -3.256 -0.524 -1.589 -0.691 -0.875 -0.840 RESID 16 (Q): 3.734 -0.264 0.319 0.162 -0.624 0.387 RESID 17 (C): -1.677 -0.652 -3.163 -5.593 7.617 -1.075 RESID 18 (H): -5.794 -1.726 ----- -1.803 -0.324 -2.108 RESID 19 (T): -5.540 -0.459 -0.224 -3.237 0.207 -0.681 RESID 20 (V): -11.823 -0.968 -1.798 0.103 2.787 -1.165 RESID 21 (E): ----- -0.203 1.521 1.049 -1.443 ----- RESID 22 (K): -2.633 -0.448 1.720 1.263 0.917 -0.034 RESID 23 (G): 7.862 ----- 0.951 -0.056 ----- 1.078 RESID 24 (G): -0.245 ----- -2.364 -1.247 ----- -0.196 RESID 25 (K): -3.010 -0.425 2.185 0.245 -1.381 0.038 RESID 26 (H): 5.145 -0.741 -0.394 0.358 0.230 0.459 RESID 27 (K): 1.555 -0.267 -0.584 0.421 -3.902 -0.792 RESID 28 (T): ----- -0.160 -0.540 2.672 0.768 ----- RESID 29 (G): -2.048 ----- -2.172 -2.002 ----- 0.160 RESID 30 (P): ----- -0.836 ----- -2.642 -1.627 ----- RESID 31 (N): ----- -0.324 -0.658 -0.988 1.221 2.459 RESID 32 (L): 8.120 0.152 -0.281 -2.283 1.330 0.086 RESID 33 (H): 2.048 -0.461 0.973 2.157 -1.666 -0.358 RESID 34 (G): -0.680 ----- 0.183 0.066 ----- 0.463 RESID 35 (L): -2.887 -0.384 0.086 0.226 2.077 -0.281 RESID 36 (F): -3.331 -0.623 0.047 0.007 -1.179 0.470 RESID 37 (G): 0.166 ----- -0.196 -0.352 ----- 0.005 RESID 38 (R): 3.131 -0.132 -0.793 0.534 0.739 0.293 RESID 39 (K): 0.080 0.252 -3.586 0.272 0.578 -0.363 RESID 40 (T): -1.774 -0.043 -0.177 -0.363 -1.058 -0.575 RESID 41 (G): 1.579 ----- 1.073 0.596 ----- 0.499 RESID 42 (Q): 2.182 -0.162 0.159 -0.809 -1.094 -0.362 RESID 43 (A): 2.085 -0.261 0.133 -1.092 -0.846 0.344 RESID 44 (P): ----- 0.077 0.356 -0.438 -0.615 ----- RESID 45 (G): 5.614 ----- -0.990 -0.177 ----- 0.787 RESID 46 (Y): 1.553 -0.562 0.711 1.381 -1.766 0.305 RESID 50 (A): -3.470 -0.401 0.192 0.704 -1.050 -0.225 RESID 51 (A): ----- -0.019 -0.527 -0.988 -0.229 ----- RESID 52 (N): 2.837 -0.116 0.634 0.167 0.858 0.256 RESID 53 (K): 0.862 -0.578 0.100 0.499 -1.864 0.446 RESID 54 (N): -2.015 -0.252 -1.703 -1.838 -0.847 -0.016 RESID 55 (K): 0.233 -0.187 0.739 1.133 0.208 0.028 RESID 56 (G): ----- ----- ----- 0.554 ----- ----- RESID 57 (I): ----- -0.296 -0.230 -1.166 -1.700 ----- RESID 58 (I): -5.677 -0.152 3.762 -0.237 -2.782 0.114 RESID 59 (W): 3.485 0.303 0.491 0.374 0.633 0.140 RESID 60 (G): 1.032 ----- -1.778 -0.855 ----- 0.017 RESID 61 (E): 0.944 -0.254 -0.577 2.302 -0.501 0.638 RESID 62 (D): -1.878 -0.297 2.519 1.857 -1.226 -0.355 RESID 63 (T): 3.155 -0.537 2.055 0.548 -1.562 0.950 RESID 64 (L): -2.781 0.234 -0.266 -0.022 0.501 0.056 RESID 65 (M): 0.376 -0.190 0.268 -1.053 -1.332 -0.024 RESID 66 (E): -1.727 -0.194 0.158 -0.617 0.619 -1.350 RESID 67 (Y): -1.683 -0.477 -1.528 -1.527 1.433 0.190 RESID 68 (L): -8.629 -0.911 -2.042 -1.759 -0.249 -0.459 RESID 69 (E): -0.860 -0.459 0.136 -0.539 -0.962 -1.315 RESID 70 (N): -6.285 -1.300 -0.518 0.063 -1.644 -1.711 RESID 71 (P): ----- 0.138 -1.568 0.346 -1.793 ----- RESID 72 (K): -1.972 -0.385 -0.933 -1.770 0.293 -0.289 RESID 73 (K): -0.283 -0.375 -1.624 -1.020 0.128 -0.656 RESID 74 (Y): -0.747 -0.080 0.473 -0.415 -0.727 -0.549 RESID 75 (I): -2.780 -0.656 5.968 1.229 -0.338 0.012 RESID 76 (P): ----- -0.424 1.704 1.030 1.117 ----- RESID 77 (G): -0.422 ----- 0.726 -1.701 ----- 0.096 RESID 78 (T): -1.034 -0.222 -2.439 -1.104 -2.328 0.168 RESID 79 (K): ----- 0.123 -1.299 -1.002 -0.161 ----- RESID 80 (M): 2.019 -1.503 -3.061 0.269 -4.627 -0.209 RESID 81 (I): 1.683 -0.749 -2.114 -1.063 -0.916 -0.423 RESID 82 (F): -5.367 -0.430 -0.376 -0.626 -1.667 -1.469 RESID 83 (V): 0.585 -0.732 -1.798 -0.173 -0.520 -0.376 RESID 84 (G): ----- ----- -0.937 -2.272 ----- ----- RESID 85 (I): -1.002 -0.328 -0.433 -0.947 1.979 -0.507 RESID 86 (K): 0.929 0.015 2.243 -0.212 -0.449 0.061 RESID 87 (K): 2.686 -0.063 -0.287 0.664 -0.767 0.464 RESID 88 (K): 5.026 -0.497 -0.733 1.320 -0.081 0.292 RESID 89 (E): -2.414 -0.215 -0.872 0.372 0.198 0.476 RESID 90 (E): -2.793 -0.024 -0.363 -0.674 0.503 -2.170 RESID 91 (R): -2.319 -0.202 -1.016 1.241 0.975 -0.384 RESID 92 (A): -1.668 -0.166 1.412 0.010 -0.582 0.158 RESID 93 (D): 1.997 -0.329 -0.890 0.727 -1.070 0.600 RESID 94 (L): -1.120 0.077 -0.516 0.152 -0.538 -0.266 RESID 95 (I): 1.910 -0.054 -1.287 0.853 0.058 0.465 RESID 96 (A): -0.083 0.045 1.502 -0.250 -1.127 0.413 RESID 97 (Y): -1.969 0.070 -1.159 1.876 -1.238 0.043 RESID 98 (L): 0.149 -0.021 -0.048 -0.535 0.237 0.303 RESID 99 (K): 4.465 -1.138 -2.347 -0.380 -0.034 0.772 RESID 100 (K): -2.237 -0.034 0.828 -0.712 0.713 -0.973 RESID 101 (A): 2.682 -0.832 1.984 1.426 -1.361 0.529 RESID 102 (T): -5.876 0.775 -2.043 0.359 -0.047 0.060 RESID 103 (N): -0.840 0.029 -1.330 -0.207 3.012 -0.598 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 87 Average Difference: 0.296 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.651 ppm Count: 111 Average Difference: 0.309 +/- 0.576 ppm DATA CS_STAT_INFO C RMS: 1.502 ppm Count: 96 Average Difference: 0.166 +/- 1.500 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 99 Average Difference: 0.197 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.736 ppm Count: 87 Average Difference: 0.188 +/- 1.736 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 88 Average Difference: 0.048 +/- 0.701 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 122.049 2.642 RESID 2 (D): HA 4.775 4.775 4.925 -0.150 RESID 2 (D): C 175.662 175.662 175.504 0.158 RESID 2 (D): CA 52.772 52.772 52.580 0.192 RESID 2 (D): CB 42.313 42.313 42.894 -0.581 RESID 2 (D): H 9.541 9.541 8.573 0.968 RESID 3 (V): N 123.739 123.739 118.963 4.776 RESID 3 (V): HA 3.550 3.550 3.987 -0.437 RESID 3 (V): C 177.302 177.302 177.530 -0.228 RESID 3 (V): CA 65.946 65.946 65.927 0.019 RESID 3 (V): CB 31.965 31.965 31.974 -0.009 RESID 3 (V): H 8.569 8.569 8.440 0.129 RESID 4 (E): N 120.310 120.310 119.058 1.252 RESID 4 (E): HA 4.008 4.008 4.067 -0.059 RESID 4 (E): C 180.515 180.515 179.109 1.406 RESID 4 (E): CA 58.963 58.963 59.341 -0.378 RESID 4 (E): CB 28.479 28.479 29.254 -0.775 RESID 4 (E): H 8.083 8.083 7.942 0.141 RESID 5 (K): N 121.058 121.058 118.622 2.436 RESID 5 (K): HA 3.899 3.899 4.153 -0.254 RESID 5 (K): C 180.515 180.515 179.105 1.410 RESID 5 (K): CA 59.459 59.459 57.723 1.736 RESID 5 (K): CB 32.454 32.454 32.164 0.290 RESID 5 (K): H 8.096 8.096 7.646 0.450 RESID 6 (G): N 107.193 107.193 107.503 -0.310 RESID 6 (G): C 174.012 174.012 175.807 -1.795 RESID 6 (G): CA 46.479 46.479 46.717 -0.238 RESID 6 (G): H 8.709 8.709 8.255 0.454 RESID 7 (K): N 124.124 124.124 121.270 2.854 RESID 7 (K): HA 2.160 2.160 2.956 -0.796 RESID 7 (K): C 177.457 177.457 178.624 -1.167 RESID 7 (K): CA 59.052 59.052 59.561 -0.509 RESID 7 (K): CB 32.105 32.105 31.878 0.227 RESID 7 (K): H 8.039 8.039 7.918 0.121 RESID 8 (K): N 116.732 116.732 118.487 -1.755 RESID 8 (K): HA 3.815 3.815 4.054 -0.239 RESID 8 (K): C 179.228 179.228 178.972 0.256 RESID 8 (K): CA 59.322 59.322 59.035 0.287 RESID 8 (K): CB 31.815 31.815 32.213 -0.398 RESID 8 (K): H 6.958 6.958 7.556 -0.598 RESID 9 (I): N 119.269 119.269 120.018 -0.749 RESID 9 (I): HA 3.719 3.719 3.908 -0.189 RESID 9 (I): C 177.006 177.006 178.060 -1.054 RESID 9 (I): CA 65.105 65.105 63.006 2.099 RESID 9 (I): CB 37.562 37.562 37.217 0.345 RESID 9 (I): H 7.681 7.681 7.550 0.131 RESID 10 (F): N 120.908 120.908 121.470 -0.562 RESID 10 (F): HA 3.973 3.973 4.375 -0.402 RESID 10 (F): C 178.820 178.820 178.339 0.481 RESID 10 (F): CA 62.164 62.164 61.463 0.701 RESID 10 (F): CB 39.377 39.377 39.193 0.184 RESID 10 (F): H 8.635 8.635 7.553 1.082 RESID 11 (I): N 121.053 121.053 120.075 0.978 RESID 11 (I): HA 3.316 3.316 3.717 -0.401 RESID 11 (I): C 178.867 178.867 177.411 1.456 RESID 11 (I): CA 65.622 65.622 65.013 0.609 RESID 11 (I): CB 37.617 37.617 38.094 -0.477 RESID 11 (I): H 8.834 8.834 8.592 0.242 RESID 12 (M): N 117.328 117.328 117.916 -0.588 RESID 12 (M): HA 4.219 4.219 4.195 0.024 RESID 12 (M): C 177.972 177.972 177.522 0.450 RESID 12 (M): CA 58.560 58.560 58.246 0.314 RESID 12 (M): CB 33.675 33.675 33.270 0.405 RESID 12 (M): H 8.047 8.047 7.888 0.159 RESID 13 (K): N 113.452 113.452 114.987 -1.535 RESID 13 (K): HA 4.935 4.935 4.466 0.469 RESID 13 (K): C 177.353 177.353 177.160 0.193 RESID 13 (K): CA 57.260 57.260 58.016 -0.756 RESID 13 (K): CB 35.199 35.199 34.596 0.603 RESID 13 (K): H 9.016 9.016 8.138 0.878 RESID 14 (C): N 115.390 115.390 117.434 -2.044 RESID 14 (C): HA 5.296 5.296 4.642 0.654 RESID 14 (C): C 177.723 177.723 175.839 1.884 RESID 14 (C): CA 54.119 54.119 59.734 -5.615 RESID 14 (C): CB 36.784 36.784 29.243 7.541 RESID 14 (C): H 8.130 8.130 7.790 0.340 RESID 15 (S): N 114.347 114.347 117.211 -2.864 RESID 15 (S): HA 3.768 3.768 4.165 -0.397 RESID 15 (S): C 174.272 174.272 175.677 -1.405 RESID 15 (S): CA 60.587 60.587 60.882 -0.295 RESID 15 (S): CB 62.483 62.483 63.062 -0.579 RESID 15 (S): H 7.297 7.297 7.905 -0.608 RESID 16 (Q): N 120.608 120.608 116.922 3.686 RESID 16 (Q): HA 3.909 3.909 4.096 -0.187 RESID 16 (Q): C 176.559 176.559 175.417 1.142 RESID 16 (Q): CA 57.938 57.938 57.599 0.339 RESID 16 (Q): CB 27.900 27.900 28.388 -0.488 RESID 16 (Q): H 8.879 8.879 8.461 0.418 RESID 17 (C): N 112.857 112.857 114.101 -1.244 RESID 17 (C): HA 4.084 4.084 4.517 -0.433 RESID 17 (C): C 171.419 171.419 173.607 -2.188 RESID 17 (C): CA 53.967 53.967 59.050 -5.083 RESID 17 (C): CB 38.172 38.172 30.041 8.131 RESID 17 (C): H 6.805 6.805 7.738 -0.933 RESID 18 (H): N 113.603 113.603 118.683 -5.080 RESID 18 (H): HA 3.622 3.622 5.528 -1.906 RESID 18 (H): CA 53.514 53.514 54.751 -1.237 RESID 18 (H): CB 31.916 31.916 33.147 -1.230 RESID 18 (H): H 6.223 6.223 8.397 -2.174 RESID 19 (T): N 109.280 109.280 111.753 -2.473 RESID 19 (T): HA 4.413 4.413 5.011 -0.598 RESID 19 (T): C 174.026 174.026 173.996 0.030 RESID 19 (T): CA 58.557 58.557 61.496 -2.939 RESID 19 (T): CB 71.176 71.176 70.961 0.215 RESID 19 (T): H 7.636 7.636 8.344 -0.708 RESID 20 (V): N 110.620 110.620 118.587 -7.967 RESID 20 (V): HA 3.765 3.765 4.715 -0.950 RESID 20 (V): C 173.470 173.470 175.278 -1.808 RESID 20 (V): CA 60.794 60.794 60.570 0.224 RESID 20 (V): CB 33.427 33.427 30.834 2.593 RESID 20 (V): H 7.675 7.675 8.693 -1.018 RESID 21 (E): HA 4.134 4.134 4.306 -0.172 RESID 21 (E): C 177.538 177.538 175.781 1.757 RESID 21 (E): CA 56.452 56.452 55.516 0.936 RESID 21 (E): CB 29.646 29.646 30.930 -1.284 RESID 22 (K): N 126.123 126.123 127.029 -0.906 RESID 22 (K): HA 3.052 3.052 3.562 -0.509 RESID 22 (K): C 177.538 177.538 176.671 0.867 RESID 22 (K): CA 57.749 57.749 57.198 0.551 RESID 22 (K): CB 30.941 30.941 31.345 -0.404 RESID 22 (K): H 8.717 8.717 8.427 0.290 RESID 23 (G): N 117.177 117.177 114.105 3.072 RESID 23 (G): C 174.531 174.531 173.645 0.886 RESID 23 (G): CA 44.906 44.906 44.660 0.246 RESID 23 (G): H 9.078 9.078 8.609 0.469 RESID 24 (G): N 107.042 107.042 109.772 -2.730 RESID 24 (G): C 172.234 172.234 173.262 -1.028 RESID 24 (G): CA 44.146 44.146 44.850 -0.704 RESID 24 (G): H 7.730 7.730 8.000 -0.270 RESID 25 (K): N 118.452 118.452 120.307 -1.855 RESID 25 (K): HA 3.833 3.833 4.341 -0.508 RESID 25 (K): C 178.209 178.209 175.718 2.491 RESID 25 (K): CA 55.712 55.712 54.297 1.415 RESID 25 (K): CB 32.861 32.861 36.053 -3.192 RESID 25 (K): H 8.222 8.222 8.083 0.139 RESID 26 (H): N 122.465 122.465 120.578 1.887 RESID 26 (H): HA 4.192 4.192 4.496 -0.304 RESID 26 (H): C 175.081 175.081 175.381 -0.300 RESID 26 (H): CA 55.813 55.813 56.934 -1.121 RESID 26 (H): CB 30.173 30.173 29.975 0.198 RESID 26 (H): H 8.545 8.545 8.490 0.055 RESID 27 (K): N 126.571 126.571 118.299 8.272 RESID 27 (K): HA 4.370 4.370 3.984 0.386 RESID 27 (K): C 175.781 175.781 177.587 -1.806 RESID 27 (K): CA 55.066 55.066 57.953 -2.887 RESID 27 (K): CB 30.731 30.731 30.904 -0.173 RESID 27 (K): H 7.439 7.439 8.048 -0.609 RESID 28 (T): HA 4.017 4.017 4.393 -0.376 RESID 28 (T): C 174.931 174.931 174.227 0.704 RESID 28 (T): CA 67.083 67.083 63.280 3.803 RESID 28 (T): CB 69.766 69.766 69.444 0.323 RESID 29 (G): N 106.150 106.150 107.910 -1.760 RESID 29 (G): C 169.328 169.328 170.968 -1.640 RESID 29 (G): CA 40.882 40.882 43.786 -2.904 RESID 29 (G): H 7.548 7.548 7.210 0.338 RESID 30 (P): HA 3.590 3.590 4.344 -0.754 RESID 30 (P): CA 60.269 60.269 62.084 -1.815 RESID 30 (P): CB 31.020 31.020 33.161 -2.142 RESID 31 (N): HA 4.023 4.023 4.407 -0.384 RESID 31 (N): C 176.303 176.303 177.038 -0.735 RESID 31 (N): CA 54.344 54.344 55.954 -1.610 RESID 31 (N): CB 39.785 39.785 38.796 0.989 RESID 31 (N): H 10.198 10.198 8.593 1.605 RESID 32 (L): N 121.653 121.653 113.799 7.854 RESID 32 (L): HA 3.867 3.867 3.786 0.081 RESID 32 (L): C 174.533 174.533 175.172 -0.639 RESID 32 (L): CA 53.287 53.287 55.456 -2.169 RESID 32 (L): CB 42.520 42.520 41.054 1.466 RESID 32 (L): H 7.889 7.889 8.047 -0.158 RESID 33 (H): N 119.860 119.860 117.622 2.238 RESID 33 (H): HA 3.707 3.707 4.166 -0.459 RESID 33 (H): C 176.992 176.992 175.905 1.087 RESID 33 (H): CA 60.491 60.491 58.512 1.979 RESID 33 (H): CB 28.223 28.223 30.010 -1.787 RESID 33 (H): H 7.445 7.445 7.757 -0.312 RESID 34 (G): N 114.645 114.645 113.960 0.685 RESID 34 (G): C 174.473 174.473 174.299 0.174 RESID 34 (G): CA 45.713 45.713 45.891 -0.178 RESID 34 (G): H 8.763 8.763 8.119 0.644 RESID 35 (L): N 117.774 117.774 119.386 -1.612 RESID 35 (L): HA 3.527 3.527 4.084 -0.557 RESID 35 (L): C 176.507 176.507 176.378 0.129 RESID 35 (L): CA 57.459 57.459 56.915 0.544 RESID 35 (L): CB 43.808 43.808 42.401 1.407 RESID 35 (L): H 7.010 7.010 7.222 -0.212 RESID 36 (F): N 113.600 113.600 116.826 -3.226 RESID 36 (F): HA 3.848 3.848 4.497 -0.649 RESID 36 (F): C 176.553 176.553 177.061 -0.508 RESID 36 (F): CA 59.702 59.702 60.021 -0.319 RESID 36 (F): CB 36.223 36.223 38.837 -2.614 RESID 36 (F): H 8.694 8.694 7.764 0.930 RESID 37 (G): N 112.857 112.857 112.457 0.400 RESID 37 (G): C 173.382 173.382 173.756 -0.374 RESID 37 (G): CA 44.455 44.455 45.008 -0.552 RESID 37 (G): H 8.839 8.839 8.900 -0.061 RESID 38 (R): N 124.035 124.035 117.839 6.196 RESID 38 (R): HA 4.449 4.449 4.869 -0.420 RESID 38 (R): C 174.415 174.415 174.633 -0.218 RESID 38 (R): CA 55.764 55.764 53.714 2.050 RESID 38 (R): CB 32.411 32.411 33.000 -0.589 RESID 38 (R): H 8.215 8.215 7.599 0.616 RESID 39 (K): N 123.290 123.290 120.455 2.835 RESID 39 (K): HA 4.847 4.847 4.109 0.738 RESID 39 (K): C 172.219 172.219 176.551 -4.332 RESID 39 (K): CA 55.199 55.199 55.611 -0.412 RESID 39 (K): CB 33.682 33.682 33.465 0.216 RESID 39 (K): H 8.147 8.147 8.535 -0.388 RESID 40 (T): N 113.158 113.158 113.776 -0.618 RESID 40 (T): HA 4.463 4.463 4.518 -0.055 RESID 40 (T): C 175.638 175.638 175.213 0.425 RESID 40 (T): CA 61.920 61.920 61.898 0.022 RESID 40 (T): CB 68.539 68.539 70.361 -1.822 RESID 40 (T): H 7.804 7.804 8.165 -0.361 RESID 41 (G): N 111.811 111.811 107.155 4.656 RESID 41 (G): C 174.720 174.720 173.857 0.863 RESID 41 (G): CA 46.409 46.409 46.580 -0.171 RESID 41 (G): H 9.040 9.040 8.920 0.120 RESID 42 (Q): N 117.180 117.180 113.730 3.450 RESID 42 (Q): HA 4.354 4.354 4.375 -0.021 RESID 42 (Q): C 175.152 175.152 174.392 0.760 RESID 42 (Q): CA 54.615 54.615 54.820 -0.205 RESID 42 (Q): CB 28.977 28.977 29.553 -0.576 RESID 42 (Q): H 8.084 8.084 8.144 -0.060 RESID 43 (A): N 125.825 125.825 125.557 0.268 RESID 43 (A): HA 4.536 4.536 4.513 0.023 RESID 43 (A): C 175.308 175.308 176.949 -1.641 RESID 43 (A): CA 49.991 49.991 50.597 -0.606 RESID 43 (A): CB 18.488 18.488 18.517 -0.029 RESID 43 (A): H 8.063 8.063 8.039 0.024 RESID 44 (P): HA 4.356 4.356 4.245 0.111 RESID 44 (P): C 178.294 178.294 177.518 0.776 RESID 44 (P): CA 63.456 63.456 64.805 -1.349 RESID 44 (P): CB 31.514 31.514 31.883 -0.369 RESID 45 (G): N 112.024 112.024 101.857 10.167 RESID 45 (G): C 173.301 173.301 172.945 0.356 RESID 45 (G): CA 45.350 45.350 45.073 0.277 RESID 45 (G): H 8.831 8.831 8.334 0.497 RESID 46 (Y): N 120.307 120.307 121.101 -0.794 RESID 46 (Y): HA 4.192 4.192 4.573 -0.381 RESID 46 (Y): C 174.910 174.910 174.635 0.275 RESID 46 (Y): CA 57.515 57.515 57.699 -0.184 RESID 46 (Y): CB 39.539 39.539 39.464 0.075 RESID 46 (Y): H 7.661 7.661 7.871 -0.210 RESID 50 (A): N 125.381 125.381 125.825 -0.444 RESID 50 (A): HA 4.166 4.166 4.364 -0.198 RESID 50 (A): C 178.430 178.430 178.802 -0.372 RESID 50 (A): CA 53.813 53.813 53.568 0.245 RESID 50 (A): CB 17.942 17.942 19.164 -1.222 RESID 50 (A): H 8.507 8.507 8.215 0.292 RESID 51 (A): HA 3.993 3.993 3.930 0.063 RESID 51 (A): C 178.634 178.634 179.368 -0.734 RESID 51 (A): CA 53.932 53.932 54.877 -0.945 RESID 51 (A): CB 18.249 18.249 18.131 0.118 RESID 52 (N): N 117.178 117.178 116.497 0.681 RESID 52 (N): HA 4.329 4.329 4.488 -0.159 RESID 52 (N): C 176.255 176.255 177.440 -1.185 RESID 52 (N): CA 55.769 55.769 55.826 -0.057 RESID 52 (N): CB 39.253 39.253 38.410 0.843 RESID 52 (N): H 8.286 8.286 8.063 0.223 RESID 53 (K): N 120.164 120.164 119.583 0.581 RESID 53 (K): HA 3.728 3.728 4.047 -0.319 RESID 53 (K): C 177.676 177.676 177.784 -0.108 RESID 53 (K): CA 58.402 58.402 59.219 -0.817 RESID 53 (K): CB 32.296 32.296 32.138 0.159 RESID 53 (K): H 8.152 8.152 7.411 0.741 RESID 54 (N): N 116.286 116.286 115.360 0.926 RESID 54 (N): HA 4.389 4.389 4.651 -0.262 RESID 54 (N): C 175.501 175.501 177.178 -1.677 RESID 54 (N): CA 53.488 53.488 55.146 -1.658 RESID 54 (N): CB 38.101 38.101 39.554 -1.453 RESID 54 (N): H 8.553 8.553 7.770 0.783 RESID 55 (K): N 121.354 121.354 118.504 2.850 RESID 55 (K): HA 4.032 4.032 4.223 -0.191 RESID 55 (K): C 177.422 177.422 177.398 0.024 RESID 55 (K): CA 56.818 56.818 56.146 0.672 RESID 55 (K): CB 31.536 31.536 32.540 -1.004 RESID 55 (K): H 7.634 7.634 8.089 -0.455 RESID 56 (G): CA 46.052 46.052 44.543 1.509 RESID 57 (I): HA 4.042 4.042 4.273 -0.231 RESID 57 (I): C 173.923 173.923 176.848 -2.925 RESID 57 (I): CA 58.621 58.621 59.444 -0.823 RESID 57 (I): CB 38.366 38.366 40.136 -1.770 RESID 58 (I): N 121.053 121.053 117.462 3.591 RESID 58 (I): HA 4.082 4.082 3.848 0.234 RESID 58 (I): C 177.495 177.495 176.148 1.347 RESID 58 (I): CA 58.867 58.867 61.733 -2.866 RESID 58 (I): CB 38.504 38.504 38.061 0.443 RESID 58 (I): H 7.988 7.988 8.085 -0.097 RESID 59 (W): N 130.896 130.896 124.109 6.787 RESID 59 (W): HA 4.829 4.829 4.579 0.250 RESID 59 (W): C 175.793 175.793 176.581 -0.788 RESID 59 (W): CA 57.229 57.229 57.176 0.053 RESID 59 (W): CB 29.908 29.908 28.443 1.465 RESID 59 (W): H 8.931 8.931 8.418 0.513 RESID 60 (G): N 111.218 111.218 111.008 0.210 RESID 60 (G): C 171.636 171.636 174.001 -2.365 RESID 60 (G): CA 44.214 44.214 44.640 -0.426 RESID 60 (G): H 7.839 7.839 8.988 -1.149 RESID 61 (E): N 120.606 120.606 119.158 1.448 RESID 61 (E): HA 3.858 3.858 4.154 -0.296 RESID 61 (E): C 177.011 177.011 178.184 -1.173 RESID 61 (E): CA 62.088 62.088 59.794 2.294 RESID 61 (E): CB 29.364 29.364 29.742 -0.379 RESID 61 (E): H 9.619 9.619 8.792 0.827 RESID 62 (D): N 114.943 114.943 117.696 -2.753 RESID 62 (D): HA 4.334 4.334 4.516 -0.182 RESID 62 (D): C 179.228 179.228 178.034 1.194 RESID 62 (D): CA 57.208 57.208 57.171 0.037 RESID 62 (D): CB 39.477 39.477 40.036 -0.559 RESID 62 (D): H 8.396 8.396 8.657 -0.261 RESID 63 (T): N 112.857 112.857 113.721 -0.864 RESID 63 (T): HA 4.116 4.116 4.168 -0.052 RESID 63 (T): C 177.971 177.971 176.650 1.321 RESID 63 (T): CA 63.601 63.601 64.790 -1.189 RESID 63 (T): CB 68.918 68.918 68.763 0.155 RESID 63 (T): H 8.246 8.246 7.966 0.280 RESID 64 (L): N 121.355 121.355 122.579 -1.224 RESID 64 (L): HA 4.233 4.233 4.154 0.079 RESID 64 (L): C 178.628 178.628 178.897 -0.269 RESID 64 (L): CA 58.314 58.314 57.894 0.420 RESID 64 (L): CB 42.355 42.355 41.636 0.719 RESID 64 (L): H 8.809 8.809 7.623 1.186 RESID 65 (M): N 118.519 118.519 118.735 -0.216 RESID 65 (M): HA 3.896 3.896 4.179 -0.283 RESID 65 (M): C 177.782 177.782 177.362 0.420 RESID 65 (M): CA 57.910 57.910 58.351 -0.441 RESID 65 (M): CB 31.019 31.019 32.404 -1.385 RESID 65 (M): H 7.934 7.934 7.748 0.186 RESID 66 (E): N 117.027 117.027 119.214 -2.187 RESID 66 (E): HA 3.958 3.958 4.049 -0.091 RESID 66 (E): C 178.928 178.928 178.725 0.203 RESID 66 (E): CA 58.103 58.103 58.112 -0.009 RESID 66 (E): CB 29.676 29.676 29.208 0.468 RESID 66 (E): H 6.795 6.795 7.719 -0.924 RESID 67 (Y): N 120.608 120.608 122.087 -1.479 RESID 67 (Y): HA 3.501 3.501 4.272 -0.771 RESID 67 (Y): C 176.312 176.312 177.270 -0.958 RESID 67 (Y): CA 59.911 59.911 61.874 -1.963 RESID 67 (Y): CB 40.118 40.118 39.099 1.019 RESID 67 (Y): H 8.170 8.170 8.098 0.072 RESID 68 (L): N 109.278 109.278 117.050 -7.772 RESID 68 (L): HA 2.986 2.986 4.136 -1.150 RESID 68 (L): C 176.652 176.652 178.877 -2.225 RESID 68 (L): CA 55.211 55.211 56.639 -1.429 RESID 68 (L): CB 41.188 41.188 41.678 -0.490 RESID 68 (L): H 8.108 8.108 8.105 0.003 RESID 69 (E): N 119.118 119.118 119.973 -0.855 RESID 69 (E): HA 3.860 3.860 4.272 -0.412 RESID 69 (E): C 176.033 176.033 175.864 0.169 RESID 69 (E): CA 58.526 58.526 59.169 -0.643 RESID 69 (E): CB 29.549 29.549 30.549 -1.000 RESID 69 (E): H 6.783 6.783 8.019 -1.236 RESID 70 (N): N 105.553 105.553 111.502 -5.949 RESID 70 (N): HA 4.131 4.131 5.417 -1.286 RESID 70 (N): C 172.247 172.247 172.881 -0.634 RESID 70 (N): CA 51.365 51.365 51.310 0.055 RESID 70 (N): CB 36.797 36.797 38.567 -1.770 RESID 70 (N): H 6.092 6.092 7.624 -1.532 RESID 71 (P): HA 3.517 3.517 4.006 -0.489 RESID 71 (P): C 176.414 176.414 178.110 -1.696 RESID 71 (P): CA 65.672 65.672 65.328 0.344 RESID 71 (P): CB 29.935 29.935 31.797 -1.862 RESID 72 (K): N 113.454 113.454 115.638 -2.184 RESID 72 (K): HA 3.715 3.715 4.182 -0.467 RESID 72 (K): C 177.234 177.234 177.969 -0.735 RESID 72 (K): CA 57.046 57.046 58.559 -1.514 RESID 72 (K): CB 31.565 31.565 30.974 0.591 RESID 72 (K): H 7.457 7.457 8.594 -1.137 RESID 73 (K): N 118.522 118.522 118.076 0.446 RESID 73 (K): HA 3.790 3.790 4.151 -0.361 RESID 73 (K): C 176.890 176.890 177.648 -0.758 RESID 73 (K): CA 57.407 57.407 58.426 -1.019 RESID 73 (K): CB 32.899 32.899 32.857 0.042 RESID 73 (K): H 6.855 6.855 7.568 -0.713 RESID 74 (Y): N 118.674 118.674 118.175 0.499 RESID 74 (Y): HA 4.231 4.231 4.362 -0.131 RESID 74 (Y): C 175.794 175.794 175.567 0.227 RESID 74 (Y): CA 60.721 60.721 60.174 0.547 RESID 74 (Y): CB 39.536 39.536 40.171 -0.635 RESID 74 (Y): H 7.219 7.219 7.627 -0.408 RESID 75 (I): N 114.346 114.346 117.799 -3.453 RESID 75 (I): HA 4.067 4.067 4.416 -0.349 RESID 75 (I): C 179.773 179.773 174.173 5.600 RESID 75 (I): CA 58.474 58.474 58.746 -0.272 RESID 75 (I): CB 37.615 37.615 40.442 -2.827 RESID 75 (I): H 8.189 8.189 8.334 -0.145 RESID 76 (P): HA 4.477 4.477 4.575 -0.098 RESID 76 (P): C 178.583 178.583 176.556 2.027 RESID 76 (P): CA 64.021 64.021 63.304 0.717 RESID 76 (P): CB 31.137 31.137 30.284 0.853 RESID 77 (G): N 108.831 108.831 108.432 0.399 RESID 77 (G): C 174.866 174.866 173.074 1.792 RESID 77 (G): CA 44.314 44.314 45.564 -1.250 RESID 77 (G): H 8.563 8.563 7.752 0.811 RESID 78 (T): N 115.541 115.541 114.190 1.351 RESID 78 (T): HA 4.226 4.226 4.779 -0.553 RESID 78 (T): C 173.114 173.114 174.794 -1.680 RESID 78 (T): CA 61.759 61.759 59.858 1.901 RESID 78 (T): CB 67.910 67.910 70.784 -2.873 RESID 78 (T): H 7.922 7.922 7.862 0.060 RESID 79 (K): HA 4.381 4.381 4.332 0.049 RESID 79 (K): C 175.845 175.845 177.174 -1.329 RESID 79 (K): CA 55.526 55.526 56.877 -1.351 RESID 79 (K): CB 32.303 32.303 32.990 -0.687 RESID 80 (M): N 123.515 123.515 120.917 2.598 RESID 80 (M): HA 2.934 2.934 4.492 -1.558 RESID 80 (M): C 171.833 171.833 175.073 -3.240 RESID 80 (M): CA 55.863 55.863 55.719 0.144 RESID 80 (M): CB 27.552 27.552 32.786 -5.234 RESID 80 (M): H 7.384 7.384 7.510 -0.126 RESID 81 (I): N 130.146 130.146 128.855 1.291 RESID 81 (I): HA 3.485 3.485 4.357 -0.872 RESID 81 (I): C 173.220 173.220 175.231 -2.011 RESID 81 (I): CA 59.285 59.285 60.541 -1.256 RESID 81 (I): CB 34.612 34.612 36.036 -1.424 RESID 81 (I): H 7.856 7.856 8.633 -0.777 RESID 82 (F): N 123.143 123.143 129.383 -6.240 RESID 82 (F): HA 4.327 4.327 4.832 -0.505 RESID 82 (F): C 174.333 174.333 174.068 0.265 RESID 82 (F): CA 56.578 56.578 57.091 -0.513 RESID 82 (F): CB 40.644 40.644 42.528 -1.883 RESID 82 (F): H 6.529 6.529 8.156 -1.627 RESID 83 (V): N 125.079 125.079 125.814 -0.735 RESID 83 (V): HA 3.286 3.286 3.885 -0.599 RESID 83 (V): C 174.444 174.444 175.874 -1.430 RESID 83 (V): CA 64.273 64.273 63.589 0.684 RESID 83 (V): CB 31.352 31.352 31.808 -0.456 RESID 83 (V): H 7.739 7.739 8.055 -0.316 RESID 84 (G): C 172.113 172.113 172.992 -0.879 RESID 84 (G): CA 42.836 42.836 44.815 -1.979 RESID 85 (I): N 120.758 120.758 121.513 -0.755 RESID 85 (I): HA 4.136 4.136 4.461 -0.325 RESID 85 (I): C 175.103 175.103 175.835 -0.732 RESID 85 (I): CA 59.390 59.390 60.422 -1.032 RESID 85 (I): CB 39.528 39.528 38.295 1.232 RESID 85 (I): H 8.327 8.327 8.522 -0.195 RESID 86 (K): N 127.466 127.466 125.856 1.610 RESID 86 (K): HA 3.972 3.972 4.081 -0.109 RESID 86 (K): C 178.442 178.442 177.066 1.376 RESID 86 (K): CA 58.619 58.619 58.563 0.056 RESID 86 (K): CB 32.343 32.343 32.683 -0.340 RESID 86 (K): H 8.518 8.518 8.640 -0.122 RESID 87 (K): N 120.309 120.309 119.645 0.664 RESID 87 (K): HA 4.247 4.247 4.348 -0.101 RESID 87 (K): C 177.569 177.569 177.455 0.114 RESID 87 (K): CA 56.865 56.865 55.158 1.707 RESID 87 (K): CB 32.531 32.531 33.015 -0.484 RESID 87 (K): H 8.368 8.368 8.106 0.262 RESID 88 (K): N 129.999 129.999 125.015 4.984 RESID 88 (K): HA 3.562 3.562 4.035 -0.473 RESID 88 (K): C 177.664 177.664 178.579 -0.915 RESID 88 (K): CA 60.314 60.314 60.058 0.256 RESID 88 (K): CB 32.083 32.083 32.832 -0.749 RESID 88 (K): H 9.151 9.151 8.939 0.212 RESID 89 (E): N 117.925 117.925 118.889 -0.964 RESID 89 (E): HA 3.899 3.899 4.077 -0.178 RESID 89 (E): C 177.911 177.911 178.614 -0.703 RESID 89 (E): CA 59.760 59.760 59.462 0.298 RESID 89 (E): CB 28.814 28.814 28.804 0.010 RESID 89 (E): H 9.462 9.462 8.852 0.610 RESID 90 (E): N 116.437 116.437 119.495 -3.058 RESID 90 (E): HA 4.198 4.198 4.072 0.126 RESID 90 (E): C 178.730 178.730 179.096 -0.366 RESID 90 (E): CA 58.277 58.277 59.475 -1.198 RESID 90 (E): CB 29.990 29.990 29.398 0.592 RESID 90 (E): H 6.347 6.347 8.493 -2.146 RESID 91 (R): N 117.405 117.405 119.091 -1.686 RESID 91 (R): HA 3.740 3.740 3.945 -0.205 RESID 91 (R): C 177.430 177.430 178.572 -1.142 RESID 91 (R): CA 61.182 61.182 59.855 1.327 RESID 91 (R): CB 31.106 31.106 30.187 0.919 RESID 91 (R): H 7.423 7.423 7.798 -0.375 RESID 92 (A): N 120.161 120.161 119.760 0.401 RESID 92 (A): HA 3.970 3.970 4.127 -0.157 RESID 92 (A): C 181.044 181.044 179.053 1.991 RESID 92 (A): CA 55.281 55.281 54.998 0.283 RESID 92 (A): CB 17.539 17.539 18.481 -0.942 RESID 92 (A): H 8.668 8.668 8.365 0.303 RESID 93 (D): N 122.101 122.101 120.265 1.836 RESID 93 (D): HA 4.208 4.208 4.533 -0.325 RESID 93 (D): C 177.634 177.634 178.174 -0.540 RESID 93 (D): CA 58.147 58.147 57.043 1.104 RESID 93 (D): CB 39.552 39.552 40.908 -1.356 RESID 93 (D): H 8.153 8.153 7.572 0.581 RESID 94 (L): N 121.208 121.208 122.724 -1.516 RESID 94 (L): HA 4.205 4.205 4.111 0.094 RESID 94 (L): C 178.395 178.395 178.905 -0.510 RESID 94 (L): CA 58.295 58.295 58.124 0.171 RESID 94 (L): CB 41.711 41.711 42.224 -0.513 RESID 94 (L): H 8.183 8.183 8.505 -0.322 RESID 95 (I): N 120.159 120.159 118.066 2.093 RESID 95 (I): HA 3.609 3.609 3.689 -0.080 RESID 95 (I): C 176.351 176.351 177.586 -1.235 RESID 95 (I): CA 66.222 66.222 65.248 0.974 RESID 95 (I): CB 37.668 37.668 37.516 0.152 RESID 95 (I): H 8.974 8.974 8.465 0.509 RESID 96 (A): N 123.001 123.001 122.590 0.411 RESID 96 (A): HA 4.026 4.026 3.980 0.046 RESID 96 (A): C 180.700 180.700 179.306 1.394 RESID 96 (A): CA 54.933 54.933 54.968 -0.035 RESID 96 (A): CB 16.970 16.970 18.197 -1.227 RESID 96 (A): H 7.974 7.974 7.322 0.652 RESID 97 (Y): N 118.224 118.224 120.124 -1.900 RESID 97 (Y): HA 4.197 4.197 4.090 0.107 RESID 97 (Y): C 176.278 176.278 177.496 -1.218 RESID 97 (Y): CA 61.456 61.456 59.983 1.474 RESID 97 (Y): CB 36.943 36.943 38.209 -1.266 RESID 97 (Y): H 8.089 8.089 7.960 0.129 RESID 98 (L): N 119.118 119.118 118.251 0.867 RESID 98 (L): HA 3.334 3.334 3.370 -0.036 RESID 98 (L): C 179.188 179.188 179.324 -0.136 RESID 98 (L): CA 57.650 57.650 57.745 -0.095 RESID 98 (L): CB 41.645 41.645 41.343 0.302 RESID 98 (L): H 8.982 8.982 8.382 0.600 RESID 99 (K): N 123.889 123.889 118.197 5.692 RESID 99 (K): HA 2.549 2.549 3.754 -1.205 RESID 99 (K): C 176.653 176.653 177.630 -0.977 RESID 99 (K): CA 59.190 59.190 58.717 0.473 RESID 99 (K): CB 31.869 31.869 31.980 -0.111 RESID 99 (K): H 8.945 8.945 7.937 1.008 RESID 100 (K): N 116.726 116.726 117.712 -0.986 RESID 100 (K): HA 3.976 3.976 4.240 -0.264 RESID 100 (K): C 178.363 178.363 176.851 1.512 RESID 100 (K): CA 57.655 57.655 56.313 1.342 RESID 100 (K): CB 33.175 33.175 33.032 0.143 RESID 100 (K): H 6.724 6.724 7.465 -0.741 RESID 101 (A): N 119.416 119.416 118.293 1.123 RESID 101 (A): HA 3.795 3.795 4.571 -0.776 RESID 101 (A): C 179.576 179.576 176.654 2.922 RESID 101 (A): CA 54.401 54.401 52.507 1.894 RESID 101 (A): CB 18.353 18.353 20.395 -2.042 RESID 101 (A): H 8.539 8.539 7.581 0.958 RESID 102 (T): N 101.974 101.974 107.521 -5.547 RESID 102 (T): HA 4.157 4.157 3.635 0.522 RESID 102 (T): C 172.872 172.872 175.029 -2.157 RESID 102 (T): CA 61.954 61.954 61.855 0.099 RESID 102 (T): CB 69.403 69.403 69.637 -0.234 RESID 102 (T): H 7.810 7.810 7.984 -0.174 RESID 103 (N): N 118.372 118.372 118.694 -0.322 RESID 103 (N): HA 4.767 4.767 4.689 0.078 RESID 103 (N): C 173.663 173.663 175.040 -1.377 RESID 103 (N): CA 52.469 52.469 52.515 -0.046 RESID 103 (N): CB 41.376 41.376 37.980 3.396 RESID 103 (N): H 6.968 6.968 8.182 -1.214 N HA C CA CB H RESID 3 (V): 4.776 -0.437 -0.228 0.019 -0.009 0.129 RESID 4 (E): 1.252 -0.059 1.406 -0.378 -0.775 0.141 RESID 5 (K): 2.436 -0.254 1.410 1.736 0.290 0.450 RESID 6 (G): -0.310 ----- -1.795 -0.238 ----- 0.454 RESID 7 (K): 2.854 -0.796 -1.167 -0.509 0.227 0.121 RESID 8 (K): -1.755 -0.239 0.256 0.287 -0.398 -0.598 RESID 9 (I): -0.749 -0.189 -1.054 2.099 0.345 0.131 RESID 10 (F): -0.562 -0.402 0.481 0.701 0.184 1.082 RESID 11 (I): 0.978 -0.401 1.456 0.609 -0.477 0.242 RESID 12 (M): -0.588 0.024 0.450 0.314 0.405 0.159 RESID 13 (K): -1.535 0.469 0.193 -0.756 0.603 0.878 RESID 14 (C): -2.044 0.654 1.884 -5.615 7.541 0.340 RESID 15 (S): -2.864 -0.397 -1.405 -0.295 -0.579 -0.608 RESID 16 (Q): 3.686 -0.187 1.142 0.339 -0.488 0.418 RESID 17 (C): -1.244 -0.433 -2.188 -5.083 8.131 -0.933 RESID 18 (H): -5.080 -1.906 ----- -1.237 -1.230 -2.174 RESID 19 (T): -2.473 -0.598 0.030 -2.939 0.215 -0.708 RESID 20 (V): -7.967 -0.950 -1.808 0.224 2.593 -1.018 RESID 21 (E): ----- -0.172 1.757 0.936 -1.284 ----- RESID 22 (K): -0.906 -0.509 0.867 0.551 -0.404 0.290 RESID 23 (G): 3.072 ----- 0.886 0.246 ----- 0.469 RESID 24 (G): -2.730 ----- -1.028 -0.704 ----- -0.270 RESID 25 (K): -1.855 -0.508 2.491 1.415 -3.192 0.139 RESID 26 (H): 1.887 -0.304 -0.300 -1.121 0.198 0.055 RESID 27 (K): 8.272 0.386 -1.806 -2.887 -0.173 -0.609 RESID 28 (T): ----- -0.376 0.704 3.803 0.323 ----- RESID 29 (G): -1.760 ----- -1.640 -2.904 ----- 0.338 RESID 30 (P): ----- -0.754 ----- -1.815 -2.142 ----- RESID 31 (N): ----- -0.384 -0.735 -1.610 0.989 1.605 RESID 32 (L): 7.854 0.081 -0.639 -2.169 1.466 -0.158 RESID 33 (H): 2.238 -0.459 1.087 1.979 -1.787 -0.312 RESID 34 (G): 0.685 ----- 0.174 -0.178 ----- 0.644 RESID 35 (L): -1.612 -0.557 0.129 0.544 1.407 -0.212 RESID 36 (F): -3.226 -0.649 -0.508 -0.319 -2.614 0.930 RESID 37 (G): 0.400 ----- -0.374 -0.552 ----- -0.061 RESID 38 (R): 6.196 -0.420 -0.218 2.050 -0.589 0.616 RESID 39 (K): 2.835 0.738 -4.332 -0.412 0.216 -0.388 RESID 40 (T): -0.618 -0.055 0.425 0.022 -1.822 -0.361 RESID 41 (G): 4.656 ----- 0.863 -0.171 ----- 0.120 RESID 42 (Q): 3.450 -0.021 0.760 -0.205 -0.576 -0.060 RESID 43 (A): 0.268 0.023 -1.641 -0.606 -0.029 0.024 RESID 44 (P): ----- 0.111 0.776 -1.349 -0.369 ----- RESID 45 (G): 10.167 ----- 0.356 0.277 ----- 0.497 RESID 46 (Y): -0.794 -0.381 0.275 -0.184 0.075 -0.210 RESID 50 (A): -0.444 -0.198 -0.372 0.245 -1.222 0.292 RESID 51 (A): ----- 0.063 -0.734 -0.945 0.118 ----- RESID 52 (N): 0.681 -0.159 -1.185 -0.057 0.843 0.223 RESID 53 (K): 0.581 -0.319 -0.108 -0.817 0.159 0.741 RESID 54 (N): 0.926 -0.262 -1.677 -1.658 -1.453 0.783 RESID 55 (K): 2.850 -0.191 0.024 0.672 -1.004 -0.455 RESID 56 (G): ----- ----- ----- 1.509 ----- ----- RESID 57 (I): ----- -0.231 -2.925 -0.823 -1.770 ----- RESID 58 (I): 3.591 0.234 1.347 -2.866 0.443 -0.097 RESID 59 (W): 6.787 0.250 -0.788 0.053 1.465 0.513 RESID 60 (G): 0.210 ----- -2.365 -0.426 ----- -1.149 RESID 61 (E): 1.448 -0.296 -1.173 2.294 -0.379 0.827 RESID 62 (D): -2.753 -0.182 1.194 0.037 -0.559 -0.261 RESID 63 (T): -0.864 -0.052 1.321 -1.189 0.155 0.280 RESID 64 (L): -1.224 0.079 -0.269 0.420 0.719 1.186 RESID 65 (M): -0.216 -0.283 0.420 -0.441 -1.385 0.186 RESID 66 (E): -2.187 -0.091 0.203 -0.009 0.468 -0.924 RESID 67 (Y): -1.479 -0.771 -0.958 -1.963 1.019 0.072 RESID 68 (L): -7.772 -1.150 -2.225 -1.429 -0.490 0.003 RESID 69 (E): -0.855 -0.412 0.169 -0.643 -1.000 -1.236 RESID 70 (N): -5.949 -1.286 -0.634 0.055 -1.770 -1.532 RESID 71 (P): ----- -0.489 -1.696 0.344 -1.862 ----- RESID 72 (K): -2.184 -0.467 -0.735 -1.514 0.591 -1.137 RESID 73 (K): 0.446 -0.361 -0.758 -1.019 0.042 -0.713 RESID 74 (Y): 0.499 -0.131 0.227 0.547 -0.635 -0.408 RESID 75 (I): -3.453 -0.349 5.600 -0.272 -2.827 -0.145 RESID 76 (P): ----- -0.098 2.027 0.717 0.853 ----- RESID 77 (G): 0.399 ----- 1.792 -1.250 ----- 0.811 RESID 78 (T): 1.351 -0.553 -1.680 1.901 -2.873 0.060 RESID 79 (K): ----- 0.049 -1.329 -1.351 -0.687 ----- RESID 80 (M): 2.598 -1.558 -3.240 0.144 -5.234 -0.126 RESID 81 (I): 1.291 -0.872 -2.011 -1.256 -1.424 -0.777 RESID 82 (F): -6.240 -0.505 0.265 -0.513 -1.883 -1.627 RESID 83 (V): -0.735 -0.599 -1.430 0.684 -0.456 -0.316 RESID 84 (G): ----- ----- -0.879 -1.979 ----- ----- RESID 85 (I): -0.755 -0.325 -0.732 -1.032 1.232 -0.195 RESID 86 (K): 1.610 -0.109 1.376 0.056 -0.340 -0.122 RESID 87 (K): 0.664 -0.101 0.114 1.707 -0.484 0.262 RESID 88 (K): 4.984 -0.473 -0.915 0.256 -0.749 0.212 RESID 89 (E): -0.964 -0.178 -0.703 0.298 0.010 0.610 RESID 90 (E): -3.058 0.126 -0.366 -1.198 0.592 -2.146 RESID 91 (R): -1.686 -0.205 -1.142 1.327 0.919 -0.375 RESID 92 (A): 0.401 -0.157 1.991 0.283 -0.942 0.303 RESID 93 (D): 1.836 -0.325 -0.540 1.104 -1.356 0.581 RESID 94 (L): -1.516 0.094 -0.510 0.171 -0.513 -0.322 RESID 95 (I): 2.093 -0.080 -1.235 0.974 0.152 0.509 RESID 96 (A): 0.411 0.046 1.394 -0.035 -1.227 0.652 RESID 97 (Y): -1.900 0.107 -1.218 1.474 -1.266 0.129 RESID 98 (L): 0.867 -0.036 -0.136 -0.095 0.302 0.600 RESID 99 (K): 5.692 -1.205 -0.977 0.473 -0.111 1.008 RESID 100 (K): -0.986 -0.264 1.512 1.342 0.143 -0.741 RESID 101 (A): 1.123 -0.776 2.922 1.894 -2.042 0.958 RESID 102 (T): -5.547 0.522 -2.157 0.099 -0.234 -0.174 RESID 103 (N): -0.322 0.078 -1.377 -0.046 3.396 -1.214 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 87 Average Difference: -0.232 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.632 ppm Count: 111 Average Difference: 0.301 +/- 0.558 ppm DATA CS_STAT_INFO C RMS: 1.452 ppm Count: 96 Average Difference: 0.206 +/- 1.445 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 99 Average Difference: 0.198 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 87 Average Difference: 0.217 +/- 1.758 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 88 Average Difference: 0.021 +/- 0.715 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 121.358 3.333 RESID 2 (D): HA 4.775 4.775 4.982 -0.207 RESID 2 (D): C 175.662 175.662 175.885 -0.223 RESID 2 (D): CA 52.772 52.772 51.976 0.796 RESID 2 (D): CB 42.313 42.313 43.165 -0.852 RESID 2 (D): H 9.541 9.541 8.633 0.908 RESID 3 (V): N 123.739 123.739 118.648 5.091 RESID 3 (V): HA 3.550 3.550 4.017 -0.467 RESID 3 (V): C 177.302 177.302 177.466 -0.164 RESID 3 (V): CA 65.946 65.946 65.563 0.383 RESID 3 (V): CB 31.965 31.965 31.927 0.038 RESID 3 (V): H 8.569 8.569 8.404 0.165 RESID 4 (E): N 120.310 120.310 119.314 0.996 RESID 4 (E): HA 4.008 4.008 4.126 -0.118 RESID 4 (E): C 180.515 180.515 179.092 1.423 RESID 4 (E): CA 58.963 58.963 59.046 -0.083 RESID 4 (E): CB 28.479 28.479 29.438 -0.959 RESID 4 (E): H 8.083 8.083 8.322 -0.239 RESID 5 (K): N 121.058 121.058 118.722 2.336 RESID 5 (K): HA 3.899 3.899 4.202 -0.303 RESID 5 (K): C 180.515 180.515 179.317 1.198 RESID 5 (K): CA 59.459 59.459 57.865 1.594 RESID 5 (K): CB 32.454 32.454 32.193 0.261 RESID 5 (K): H 8.096 8.096 8.108 -0.012 RESID 6 (G): N 107.193 107.193 108.736 -1.543 RESID 6 (G): C 174.012 174.012 175.744 -1.732 RESID 6 (G): CA 46.479 46.479 46.984 -0.505 RESID 6 (G): H 8.709 8.709 8.212 0.497 RESID 7 (K): N 124.124 124.124 120.763 3.361 RESID 7 (K): HA 2.160 2.160 3.342 -1.182 RESID 7 (K): C 177.457 177.457 178.831 -1.374 RESID 7 (K): CA 59.052 59.052 58.568 0.484 RESID 7 (K): CB 32.105 32.105 31.254 0.851 RESID 7 (K): H 8.039 8.039 8.017 0.022 RESID 8 (K): N 116.732 116.732 118.227 -1.495 RESID 8 (K): HA 3.815 3.815 4.079 -0.264 RESID 8 (K): C 179.228 179.228 179.207 0.021 RESID 8 (K): CA 59.322 59.322 58.587 0.735 RESID 8 (K): CB 31.815 31.815 31.872 -0.057 RESID 8 (K): H 6.958 6.958 7.553 -0.595 RESID 9 (I): N 119.269 119.269 119.851 -0.582 RESID 9 (I): HA 3.719 3.719 3.930 -0.211 RESID 9 (I): C 177.006 177.006 177.814 -0.808 RESID 9 (I): CA 65.105 65.105 62.322 2.783 RESID 9 (I): CB 37.562 37.562 36.954 0.608 RESID 9 (I): H 7.681 7.681 7.382 0.299 RESID 10 (F): N 120.908 120.908 121.876 -0.968 RESID 10 (F): HA 3.973 3.973 4.271 -0.298 RESID 10 (F): C 178.820 178.820 177.749 1.071 RESID 10 (F): CA 62.164 62.164 61.842 0.322 RESID 10 (F): CB 39.377 39.377 39.449 -0.072 RESID 10 (F): H 8.635 8.635 7.694 0.941 RESID 11 (I): N 121.053 121.053 118.636 2.417 RESID 11 (I): HA 3.316 3.316 3.685 -0.369 RESID 11 (I): C 178.867 178.867 177.700 1.167 RESID 11 (I): CA 65.622 65.622 64.968 0.654 RESID 11 (I): CB 37.617 37.617 38.030 -0.413 RESID 11 (I): H 8.834 8.834 8.529 0.305 RESID 12 (M): N 117.328 117.328 117.747 -0.419 RESID 12 (M): HA 4.219 4.219 4.187 0.032 RESID 12 (M): C 177.972 177.972 177.448 0.524 RESID 12 (M): CA 58.560 58.560 58.123 0.437 RESID 12 (M): CB 33.675 33.675 33.208 0.467 RESID 12 (M): H 8.047 8.047 7.721 0.326 RESID 13 (K): N 113.452 113.452 114.752 -1.300 RESID 13 (K): HA 4.935 4.935 4.453 0.482 RESID 13 (K): C 177.353 177.353 177.160 0.193 RESID 13 (K): CA 57.260 57.260 57.828 -0.568 RESID 13 (K): CB 35.199 35.199 35.113 0.086 RESID 13 (K): H 9.016 9.016 8.044 0.972 RESID 14 (C): N 115.390 115.390 117.716 -2.326 RESID 14 (C): HA 5.296 5.296 4.524 0.772 RESID 14 (C): C 177.723 177.723 175.954 1.769 RESID 14 (C): CA 54.119 54.119 59.860 -5.741 RESID 14 (C): CB 36.784 36.784 29.059 7.724 RESID 14 (C): H 8.130 8.130 8.405 -0.275 RESID 15 (S): N 114.347 114.347 117.793 -3.446 RESID 15 (S): HA 3.768 3.768 3.865 -0.097 RESID 15 (S): C 174.272 174.272 176.788 -2.516 RESID 15 (S): CA 60.587 60.587 61.096 -0.509 RESID 15 (S): CB 62.483 62.483 63.021 -0.538 RESID 15 (S): H 7.297 7.297 8.005 -0.708 RESID 16 (Q): N 120.608 120.608 117.960 2.648 RESID 16 (Q): HA 3.909 3.909 4.102 -0.193 RESID 16 (Q): C 176.559 176.559 175.519 1.040 RESID 16 (Q): CA 57.938 57.938 57.868 0.070 RESID 16 (Q): CB 27.900 27.900 28.052 -0.152 RESID 16 (Q): H 8.879 8.879 8.582 0.297 RESID 17 (C): N 112.857 112.857 114.310 -1.453 RESID 17 (C): HA 4.084 4.084 5.046 -0.962 RESID 17 (C): C 171.419 171.419 172.691 -1.272 RESID 17 (C): CA 53.967 53.967 57.658 -3.691 RESID 17 (C): CB 38.172 38.172 28.095 10.077 RESID 17 (C): H 6.805 6.805 7.738 -0.933 RESID 18 (H): N 113.603 113.603 116.893 -3.290 RESID 18 (H): HA 3.622 3.622 4.876 -1.254 RESID 18 (H): CA 53.514 53.514 55.007 -1.493 RESID 18 (H): CB 31.916 31.916 33.781 -1.865 RESID 18 (H): H 6.223 6.223 7.068 -0.845 RESID 19 (T): N 109.280 109.280 115.863 -6.583 RESID 19 (T): HA 4.413 4.413 4.968 -0.555 RESID 19 (T): C 174.026 174.026 173.777 0.249 RESID 19 (T): CA 58.557 58.557 61.046 -2.489 RESID 19 (T): CB 71.176 71.176 72.424 -1.248 RESID 19 (T): H 7.636 7.636 8.233 -0.597 RESID 20 (V): N 110.620 110.620 116.853 -6.233 RESID 20 (V): HA 3.765 3.765 4.591 -0.826 RESID 20 (V): C 173.470 173.470 175.144 -1.674 RESID 20 (V): CA 60.794 60.794 60.626 0.168 RESID 20 (V): CB 33.427 33.427 32.710 0.717 RESID 20 (V): H 7.675 7.675 8.616 -0.941 RESID 21 (E): HA 4.134 4.134 4.303 -0.169 RESID 21 (E): C 177.538 177.538 176.255 1.283 RESID 21 (E): CA 56.452 56.452 55.626 0.826 RESID 21 (E): CB 29.646 29.646 31.262 -1.616 RESID 22 (K): N 126.123 126.123 123.112 3.011 RESID 22 (K): HA 3.052 3.052 3.881 -0.829 RESID 22 (K): C 177.538 177.538 177.376 0.162 RESID 22 (K): CA 57.749 57.749 57.308 0.441 RESID 22 (K): CB 30.941 30.941 32.662 -1.721 RESID 22 (K): H 8.717 8.717 8.579 0.138 RESID 23 (G): N 117.177 117.177 109.324 7.853 RESID 23 (G): C 174.531 174.531 175.052 -0.521 RESID 23 (G): CA 44.906 44.906 45.204 -0.298 RESID 23 (G): H 9.078 9.078 8.551 0.527 RESID 24 (G): N 107.042 107.042 109.386 -2.344 RESID 24 (G): C 172.234 172.234 172.820 -0.586 RESID 24 (G): CA 44.146 44.146 45.092 -0.946 RESID 24 (G): H 7.730 7.730 7.762 -0.032 RESID 25 (K): N 118.452 118.452 119.982 -1.530 RESID 25 (K): HA 3.833 3.833 4.767 -0.934 RESID 25 (K): C 178.209 178.209 174.081 4.128 RESID 25 (K): CA 55.712 55.712 55.176 0.536 RESID 25 (K): CB 32.861 32.861 35.334 -2.473 RESID 25 (K): H 8.222 8.222 8.115 0.107 RESID 26 (H): N 122.465 122.465 120.017 2.448 RESID 26 (H): HA 4.192 4.192 4.837 -0.645 RESID 26 (H): C 175.081 175.081 174.047 1.034 RESID 26 (H): CA 55.813 55.813 56.047 -0.235 RESID 26 (H): CB 30.173 30.173 33.228 -3.055 RESID 26 (H): H 8.545 8.545 8.924 -0.379 RESID 27 (K): N 126.571 126.571 118.766 7.805 RESID 27 (K): HA 4.370 4.370 4.398 -0.028 RESID 27 (K): C 175.781 175.781 177.547 -1.766 RESID 27 (K): CA 55.066 55.066 57.052 -1.986 RESID 27 (K): CB 30.731 30.731 32.785 -2.054 RESID 27 (K): H 7.439 7.439 6.713 0.726 RESID 28 (T): HA 4.017 4.017 4.271 -0.254 RESID 28 (T): C 174.931 174.931 174.967 -0.036 RESID 28 (T): CA 67.083 67.083 63.805 3.278 RESID 28 (T): CB 69.766 69.766 69.352 0.414 RESID 29 (G): N 106.150 106.150 109.146 -2.996 RESID 29 (G): C 169.328 169.328 171.525 -2.197 RESID 29 (G): CA 40.882 40.882 43.168 -2.286 RESID 29 (G): H 7.548 7.548 7.540 0.008 RESID 30 (P): HA 3.590 3.590 3.874 -0.284 RESID 30 (P): CA 60.269 60.269 62.157 -1.888 RESID 30 (P): CB 31.020 31.020 33.230 -2.210 RESID 31 (N): HA 4.023 4.023 4.741 -0.718 RESID 31 (N): C 176.303 176.303 175.826 0.477 RESID 31 (N): CA 54.344 54.344 53.845 0.499 RESID 31 (N): CB 39.785 39.785 38.990 0.795 RESID 31 (N): H 10.198 10.198 7.601 2.597 RESID 32 (L): N 121.653 121.653 124.302 -2.649 RESID 32 (L): HA 3.867 3.867 4.312 -0.445 RESID 32 (L): C 174.533 174.533 176.135 -1.602 RESID 32 (L): CA 53.287 53.287 54.117 -0.830 RESID 32 (L): CB 42.520 42.520 42.736 -0.215 RESID 32 (L): H 7.889 7.889 8.519 -0.630 RESID 33 (H): N 119.860 119.860 118.324 1.536 RESID 33 (H): HA 3.707 3.707 4.279 -0.572 RESID 33 (H): C 176.992 176.992 176.014 0.978 RESID 33 (H): CA 60.491 60.491 57.535 2.956 RESID 33 (H): CB 28.223 28.223 29.612 -1.389 RESID 33 (H): H 7.445 7.445 7.799 -0.354 RESID 34 (G): N 114.645 114.645 114.663 -0.018 RESID 34 (G): C 174.473 174.473 173.334 1.139 RESID 34 (G): CA 45.713 45.713 45.026 0.687 RESID 34 (G): H 8.763 8.763 8.350 0.413 RESID 35 (L): N 117.774 117.774 120.170 -2.396 RESID 35 (L): HA 3.527 3.527 4.393 -0.866 RESID 35 (L): C 176.507 176.507 175.855 0.652 RESID 35 (L): CA 57.459 57.459 55.158 2.301 RESID 35 (L): CB 43.808 43.808 42.679 1.129 RESID 35 (L): H 7.010 7.010 8.238 -1.228 RESID 36 (F): N 113.600 113.600 116.453 -2.853 RESID 36 (F): HA 3.848 3.848 4.457 -0.609 RESID 36 (F): C 176.553 176.553 177.109 -0.556 RESID 36 (F): CA 59.702 59.702 59.035 0.667 RESID 36 (F): CB 36.223 36.223 39.473 -3.250 RESID 36 (F): H 8.694 8.694 7.626 1.068 RESID 37 (G): N 112.857 112.857 110.473 2.384 RESID 37 (G): C 173.382 173.382 173.558 -0.176 RESID 37 (G): CA 44.455 44.455 45.266 -0.811 RESID 37 (G): H 8.839 8.839 8.742 0.097 RESID 38 (R): N 124.035 124.035 117.846 6.189 RESID 38 (R): HA 4.449 4.449 4.667 -0.218 RESID 38 (R): C 174.415 174.415 174.970 -0.555 RESID 38 (R): CA 55.764 55.764 54.379 1.385 RESID 38 (R): CB 32.411 32.411 32.046 0.365 RESID 38 (R): H 8.215 8.215 7.622 0.593 RESID 39 (K): N 123.290 123.290 120.966 2.324 RESID 39 (K): HA 4.847 4.847 4.225 0.622 RESID 39 (K): C 172.219 172.219 177.163 -4.944 RESID 39 (K): CA 55.199 55.199 56.032 -0.833 RESID 39 (K): CB 33.682 33.682 32.111 1.571 RESID 39 (K): H 8.147 8.147 8.466 -0.319 RESID 40 (T): N 113.158 113.158 118.034 -4.876 RESID 40 (T): HA 4.463 4.463 4.223 0.240 RESID 40 (T): C 175.638 175.638 176.438 -0.800 RESID 40 (T): CA 61.920 61.920 64.492 -2.572 RESID 40 (T): CB 68.539 68.539 69.432 -0.893 RESID 40 (T): H 7.804 7.804 8.078 -0.274 RESID 41 (G): N 111.811 111.811 114.983 -3.172 RESID 41 (G): C 174.720 174.720 174.309 0.411 RESID 41 (G): CA 46.409 46.409 45.883 0.526 RESID 41 (G): H 9.040 9.040 8.523 0.517 RESID 42 (Q): N 117.180 117.180 124.286 -7.106 RESID 42 (Q): HA 4.354 4.354 4.921 -0.567 RESID 42 (Q): C 175.152 175.152 175.609 -0.457 RESID 42 (Q): CA 54.615 54.615 54.289 0.326 RESID 42 (Q): CB 28.977 28.977 27.741 1.236 RESID 42 (Q): H 8.084 8.084 7.995 0.089 RESID 43 (A): N 125.825 125.825 128.194 -2.369 RESID 43 (A): HA 4.536 4.536 4.778 -0.242 RESID 43 (A): C 175.308 175.308 175.577 -0.269 RESID 43 (A): CA 49.991 49.991 49.733 0.258 RESID 43 (A): CB 18.488 18.488 18.985 -0.497 RESID 43 (A): H 8.063 8.063 8.572 -0.509 RESID 44 (P): HA 4.356 4.356 4.313 0.043 RESID 44 (P): C 178.294 178.294 177.462 0.832 RESID 44 (P): CA 63.456 63.456 64.648 -1.192 RESID 44 (P): CB 31.514 31.514 31.137 0.377 RESID 45 (G): N 112.024 112.024 110.349 1.675 RESID 45 (G): C 173.301 173.301 173.777 -0.476 RESID 45 (G): CA 45.350 45.350 45.255 0.095 RESID 45 (G): H 8.831 8.831 8.634 0.197 RESID 46 (Y): N 120.307 120.307 120.260 0.047 RESID 46 (Y): HA 4.192 4.192 4.809 -0.617 RESID 46 (Y): C 174.910 174.910 174.096 0.814 RESID 46 (Y): CA 57.515 57.515 57.035 0.480 RESID 46 (Y): CB 39.539 39.539 41.178 -1.639 RESID 46 (Y): H 7.661 7.661 7.974 -0.313 RESID 50 (A): N 125.381 125.381 128.009 -2.628 RESID 50 (A): HA 4.166 4.166 4.174 -0.008 RESID 50 (A): C 178.430 178.430 177.940 0.490 RESID 50 (A): CA 53.813 53.813 53.727 0.085 RESID 50 (A): CB 17.942 17.942 19.140 -1.198 RESID 50 (A): H 8.507 8.507 8.547 -0.040 RESID 51 (A): HA 3.993 3.993 4.010 -0.017 RESID 51 (A): C 178.634 178.634 179.361 -0.727 RESID 51 (A): CA 53.932 53.932 54.988 -1.056 RESID 51 (A): CB 18.249 18.249 18.602 -0.353 RESID 52 (N): N 117.178 117.178 115.621 1.557 RESID 52 (N): HA 4.329 4.329 4.690 -0.361 RESID 52 (N): C 176.255 176.255 177.026 -0.771 RESID 52 (N): CA 55.769 55.769 55.336 0.433 RESID 52 (N): CB 39.253 39.253 38.277 0.976 RESID 52 (N): H 8.286 8.286 7.923 0.363 RESID 53 (K): N 120.164 120.164 117.895 2.269 RESID 53 (K): HA 3.728 3.728 4.161 -0.433 RESID 53 (K): C 177.676 177.676 177.015 0.661 RESID 53 (K): CA 58.402 58.402 57.791 0.611 RESID 53 (K): CB 32.296 32.296 32.276 0.021 RESID 53 (K): H 8.152 8.152 7.456 0.696 RESID 54 (N): N 116.286 116.286 114.462 1.824 RESID 54 (N): HA 4.389 4.389 4.830 -0.441 RESID 54 (N): C 175.501 175.501 174.490 1.011 RESID 54 (N): CA 53.488 53.488 53.979 -0.491 RESID 54 (N): CB 38.101 38.101 40.864 -2.763 RESID 54 (N): H 8.553 8.553 7.762 0.791 RESID 55 (K): N 121.354 121.354 121.678 -0.324 RESID 55 (K): HA 4.032 4.032 4.598 -0.566 RESID 55 (K): C 177.422 177.422 174.668 2.754 RESID 55 (K): CA 56.818 56.818 55.663 1.155 RESID 55 (K): CB 31.536 31.536 33.877 -2.341 RESID 55 (K): H 7.634 7.634 8.237 -0.603 RESID 56 (G): CA 46.052 46.052 45.143 0.909 RESID 57 (I): HA 4.042 4.042 4.220 -0.178 RESID 57 (I): C 173.923 173.923 174.426 -0.503 RESID 57 (I): CA 58.621 58.621 59.646 -1.025 RESID 57 (I): CB 38.366 38.366 39.729 -1.363 RESID 58 (I): N 121.053 121.053 126.466 -5.413 RESID 58 (I): HA 4.082 4.082 3.652 0.430 RESID 58 (I): C 177.495 177.495 176.515 0.980 RESID 58 (I): CA 58.867 58.867 61.275 -2.408 RESID 58 (I): CB 38.504 38.504 38.078 0.426 RESID 58 (I): H 7.988 7.988 8.306 -0.318 RESID 59 (W): N 130.896 130.896 129.786 1.110 RESID 59 (W): HA 4.829 4.829 4.365 0.464 RESID 59 (W): C 175.793 175.793 175.906 -0.113 RESID 59 (W): CA 57.229 57.229 57.335 -0.106 RESID 59 (W): CB 29.908 29.908 29.373 0.535 RESID 59 (W): H 8.931 8.931 8.190 0.741 RESID 60 (G): N 111.218 111.218 110.234 0.984 RESID 60 (G): C 171.636 171.636 173.919 -2.283 RESID 60 (G): CA 44.214 44.214 45.752 -1.538 RESID 60 (G): H 7.839 7.839 8.113 -0.274 RESID 61 (E): N 120.606 120.606 118.875 1.731 RESID 61 (E): HA 3.858 3.858 4.109 -0.251 RESID 61 (E): C 177.011 177.011 178.198 -1.187 RESID 61 (E): CA 62.088 62.088 59.544 2.544 RESID 61 (E): CB 29.364 29.364 29.977 -0.613 RESID 61 (E): H 9.619 9.619 8.714 0.905 RESID 62 (D): N 114.943 114.943 117.912 -2.969 RESID 62 (D): HA 4.334 4.334 4.578 -0.244 RESID 62 (D): C 179.228 179.228 177.995 1.233 RESID 62 (D): CA 57.208 57.208 57.124 0.084 RESID 62 (D): CB 39.477 39.477 40.636 -1.159 RESID 62 (D): H 8.396 8.396 8.508 -0.112 RESID 63 (T): N 112.857 112.857 112.143 0.714 RESID 63 (T): HA 4.116 4.116 4.380 -0.264 RESID 63 (T): C 177.971 177.971 176.289 1.682 RESID 63 (T): CA 63.601 63.601 64.856 -1.254 RESID 63 (T): CB 68.918 68.918 68.711 0.207 RESID 63 (T): H 8.246 8.246 8.235 0.011 RESID 64 (L): N 121.355 121.355 122.449 -1.094 RESID 64 (L): HA 4.233 4.233 4.311 -0.078 RESID 64 (L): C 178.628 178.628 178.739 -0.111 RESID 64 (L): CA 58.314 58.314 57.530 0.784 RESID 64 (L): CB 42.355 42.355 41.704 0.651 RESID 64 (L): H 8.809 8.809 7.551 1.258 RESID 65 (M): N 118.519 118.519 119.773 -1.254 RESID 65 (M): HA 3.896 3.896 4.188 -0.292 RESID 65 (M): C 177.782 177.782 177.684 0.098 RESID 65 (M): CA 57.910 57.910 58.347 -0.437 RESID 65 (M): CB 31.019 31.019 32.357 -1.338 RESID 65 (M): H 7.934 7.934 8.098 -0.164 RESID 66 (E): N 117.027 117.027 119.602 -2.575 RESID 66 (E): HA 3.958 3.958 4.102 -0.144 RESID 66 (E): C 178.928 178.928 178.939 -0.011 RESID 66 (E): CA 58.103 58.103 58.874 -0.771 RESID 66 (E): CB 29.676 29.676 29.227 0.449 RESID 66 (E): H 6.795 6.795 8.136 -1.341 RESID 67 (Y): N 120.608 120.608 122.542 -1.934 RESID 67 (Y): HA 3.501 3.501 4.369 -0.868 RESID 67 (Y): C 176.312 176.312 177.924 -1.612 RESID 67 (Y): CA 59.911 59.911 61.609 -1.698 RESID 67 (Y): CB 40.118 40.118 39.035 1.083 RESID 67 (Y): H 8.170 8.170 7.938 0.232 RESID 68 (L): N 109.278 109.278 118.478 -9.200 RESID 68 (L): HA 2.986 2.986 3.862 -0.876 RESID 68 (L): C 176.652 176.652 178.674 -2.022 RESID 68 (L): CA 55.211 55.211 57.413 -2.201 RESID 68 (L): CB 41.188 41.188 41.512 -0.324 RESID 68 (L): H 8.108 8.108 8.792 -0.684 RESID 69 (E): N 119.118 119.118 119.726 -0.608 RESID 69 (E): HA 3.860 3.860 4.377 -0.517 RESID 69 (E): C 176.033 176.033 176.187 -0.154 RESID 69 (E): CA 58.526 58.526 58.964 -0.438 RESID 69 (E): CB 29.549 29.549 30.568 -1.019 RESID 69 (E): H 6.783 6.783 8.107 -1.324 RESID 70 (N): N 105.553 105.553 111.693 -6.140 RESID 70 (N): HA 4.131 4.131 5.339 -1.208 RESID 70 (N): C 172.247 172.247 173.171 -0.924 RESID 70 (N): CA 51.365 51.365 51.300 0.065 RESID 70 (N): CB 36.797 36.797 38.531 -1.734 RESID 70 (N): H 6.092 6.092 7.661 -1.569 RESID 71 (P): HA 3.517 3.517 4.118 -0.601 RESID 71 (P): C 176.414 176.414 177.943 -1.529 RESID 71 (P): CA 65.672 65.672 65.092 0.580 RESID 71 (P): CB 29.935 29.935 31.739 -1.804 RESID 72 (K): N 113.454 113.454 117.906 -4.452 RESID 72 (K): HA 3.715 3.715 4.136 -0.421 RESID 72 (K): C 177.234 177.234 177.893 -0.659 RESID 72 (K): CA 57.046 57.046 58.441 -1.395 RESID 72 (K): CB 31.565 31.565 30.783 0.782 RESID 72 (K): H 7.457 7.457 8.522 -1.065 RESID 73 (K): N 118.522 118.522 117.427 1.095 RESID 73 (K): HA 3.790 3.790 4.158 -0.368 RESID 73 (K): C 176.890 176.890 177.206 -0.316 RESID 73 (K): CA 57.407 57.407 58.569 -1.162 RESID 73 (K): CB 32.899 32.899 33.116 -0.217 RESID 73 (K): H 6.855 6.855 7.670 -0.815 RESID 74 (Y): N 118.674 118.674 116.543 2.131 RESID 74 (Y): HA 4.231 4.231 4.620 -0.389 RESID 74 (Y): C 175.794 175.794 174.780 1.014 RESID 74 (Y): CA 60.721 60.721 59.327 1.394 RESID 74 (Y): CB 39.536 39.536 43.151 -3.615 RESID 74 (Y): H 7.219 7.219 7.894 -0.675 RESID 75 (I): N 114.346 114.346 120.251 -5.905 RESID 75 (I): HA 4.067 4.067 4.655 -0.588 RESID 75 (I): C 179.773 179.773 174.047 5.726 RESID 75 (I): CA 58.474 58.474 58.678 -0.204 RESID 75 (I): CB 37.615 37.615 38.849 -1.234 RESID 75 (I): H 8.189 8.189 8.294 -0.105 RESID 76 (P): HA 4.477 4.477 4.469 0.008 RESID 76 (P): C 178.583 178.583 177.853 0.730 RESID 76 (P): CA 64.021 64.021 63.461 0.560 RESID 76 (P): CB 31.137 31.137 32.131 -0.994 RESID 77 (G): N 108.831 108.831 110.489 -1.658 RESID 77 (G): C 174.866 174.866 174.423 0.443 RESID 77 (G): CA 44.314 44.314 44.522 -0.208 RESID 77 (G): H 8.563 8.563 8.059 0.504 RESID 78 (T): N 115.541 115.541 113.150 2.391 RESID 78 (T): HA 4.226 4.226 4.083 0.143 RESID 78 (T): C 173.114 173.114 175.212 -2.098 RESID 78 (T): CA 61.759 61.759 62.386 -0.628 RESID 78 (T): CB 67.910 67.910 69.821 -1.911 RESID 78 (T): H 7.922 7.922 8.290 -0.368 RESID 79 (K): HA 4.381 4.381 4.324 0.057 RESID 79 (K): C 175.845 175.845 176.790 -0.945 RESID 79 (K): CA 55.526 55.526 56.424 -0.898 RESID 79 (K): CB 32.303 32.303 32.690 -0.387 RESID 80 (M): N 123.515 123.515 122.918 0.597 RESID 80 (M): HA 2.934 2.934 4.360 -1.426 RESID 80 (M): C 171.833 171.833 175.295 -3.462 RESID 80 (M): CA 55.863 55.863 55.858 0.005 RESID 80 (M): CB 27.552 27.552 32.612 -5.060 RESID 80 (M): H 7.384 7.384 7.942 -0.558 RESID 81 (I): N 130.146 130.146 129.143 1.003 RESID 81 (I): HA 3.485 3.485 4.191 -0.706 RESID 81 (I): C 173.220 173.220 175.304 -2.084 RESID 81 (I): CA 59.285 59.285 60.835 -1.550 RESID 81 (I): CB 34.612 34.612 35.078 -0.466 RESID 81 (I): H 7.856 7.856 8.553 -0.697 RESID 82 (F): N 123.143 123.143 126.904 -3.761 RESID 82 (F): HA 4.327 4.327 4.813 -0.486 RESID 82 (F): C 174.333 174.333 173.943 0.390 RESID 82 (F): CA 56.578 56.578 57.618 -1.040 RESID 82 (F): CB 40.644 40.644 42.999 -2.355 RESID 82 (F): H 6.529 6.529 7.959 -1.430 RESID 83 (V): N 125.079 125.079 124.447 0.632 RESID 83 (V): HA 3.286 3.286 4.202 -0.916 RESID 83 (V): C 174.444 174.444 174.981 -0.537 RESID 83 (V): CA 64.273 64.273 61.772 2.501 RESID 83 (V): CB 31.352 31.352 32.866 -1.514 RESID 83 (V): H 7.739 7.739 7.772 -0.033 RESID 84 (G): C 172.113 172.113 173.001 -0.888 RESID 84 (G): CA 42.836 42.836 44.424 -1.588 RESID 85 (I): N 120.758 120.758 122.049 -1.291 RESID 85 (I): HA 4.136 4.136 4.357 -0.221 RESID 85 (I): C 175.103 175.103 176.577 -1.474 RESID 85 (I): CA 59.390 59.390 60.084 -0.694 RESID 85 (I): CB 39.528 39.528 39.570 -0.042 RESID 85 (I): H 8.327 8.327 8.677 -0.350 RESID 86 (K): N 127.466 127.466 127.276 0.190 RESID 86 (K): HA 3.972 3.972 4.155 -0.183 RESID 86 (K): C 178.442 178.442 177.464 0.978 RESID 86 (K): CA 58.619 58.619 58.308 0.311 RESID 86 (K): CB 32.343 32.343 32.306 0.037 RESID 86 (K): H 8.518 8.518 8.738 -0.220 RESID 87 (K): N 120.309 120.309 120.881 -0.572 RESID 87 (K): HA 4.247 4.247 4.208 0.039 RESID 87 (K): C 177.569 177.569 177.980 -0.411 RESID 87 (K): CA 56.865 56.865 56.231 0.634 RESID 87 (K): CB 32.531 32.531 32.109 0.422 RESID 87 (K): H 8.368 8.368 8.383 -0.015 RESID 88 (K): N 129.999 129.999 125.538 4.461 RESID 88 (K): HA 3.562 3.562 4.145 -0.583 RESID 88 (K): C 177.664 177.664 177.931 -0.267 RESID 88 (K): CA 60.314 60.314 58.735 1.579 RESID 88 (K): CB 32.083 32.083 32.474 -0.391 RESID 88 (K): H 9.151 9.151 8.664 0.487 RESID 89 (E): N 117.925 117.925 120.355 -2.430 RESID 89 (E): HA 3.899 3.899 4.130 -0.231 RESID 89 (E): C 177.911 177.911 178.526 -0.615 RESID 89 (E): CA 59.760 59.760 59.265 0.495 RESID 89 (E): CB 28.814 28.814 28.603 0.211 RESID 89 (E): H 9.462 9.462 8.820 0.642 RESID 90 (E): N 116.437 116.437 119.168 -2.731 RESID 90 (E): HA 4.198 4.198 4.124 0.074 RESID 90 (E): C 178.730 178.730 179.355 -0.625 RESID 90 (E): CA 58.277 58.277 59.341 -1.064 RESID 90 (E): CB 29.990 29.990 29.046 0.944 RESID 90 (E): H 6.347 6.347 8.621 -2.274 RESID 91 (R): N 117.405 117.405 118.680 -1.275 RESID 91 (R): HA 3.740 3.740 3.981 -0.241 RESID 91 (R): C 177.430 177.430 178.467 -1.037 RESID 91 (R): CA 61.182 61.182 59.771 1.411 RESID 91 (R): CB 31.106 31.106 30.104 1.002 RESID 91 (R): H 7.423 7.423 7.714 -0.291 RESID 92 (A): N 120.161 120.161 121.606 -1.445 RESID 92 (A): HA 3.970 3.970 4.202 -0.232 RESID 92 (A): C 181.044 181.044 179.707 1.337 RESID 92 (A): CA 55.281 55.281 54.861 0.420 RESID 92 (A): CB 17.539 17.539 18.086 -0.547 RESID 92 (A): H 8.668 8.668 7.739 0.929 RESID 93 (D): N 122.101 122.101 120.594 1.507 RESID 93 (D): HA 4.208 4.208 4.612 -0.404 RESID 93 (D): C 177.634 177.634 178.431 -0.797 RESID 93 (D): CA 58.147 58.147 57.696 0.451 RESID 93 (D): CB 39.552 39.552 40.739 -1.187 RESID 93 (D): H 8.153 8.153 7.736 0.417 RESID 94 (L): N 121.208 121.208 122.247 -1.039 RESID 94 (L): HA 4.205 4.205 4.110 0.095 RESID 94 (L): C 178.395 178.395 178.996 -0.601 RESID 94 (L): CA 58.295 58.295 58.133 0.162 RESID 94 (L): CB 41.711 41.711 42.223 -0.512 RESID 94 (L): H 8.183 8.183 8.106 0.077 RESID 95 (I): N 120.159 120.159 118.199 1.960 RESID 95 (I): HA 3.609 3.609 3.594 0.015 RESID 95 (I): C 176.351 176.351 177.577 -1.226 RESID 95 (I): CA 66.222 66.222 65.488 0.734 RESID 95 (I): CB 37.668 37.668 37.679 -0.011 RESID 95 (I): H 8.974 8.974 8.507 0.467 RESID 96 (A): N 123.001 123.001 122.577 0.424 RESID 96 (A): HA 4.026 4.026 3.975 0.051 RESID 96 (A): C 180.700 180.700 179.428 1.272 RESID 96 (A): CA 54.933 54.933 55.073 -0.140 RESID 96 (A): CB 16.970 16.970 17.915 -0.945 RESID 96 (A): H 7.974 7.974 7.496 0.478 RESID 97 (Y): N 118.224 118.224 120.167 -1.943 RESID 97 (Y): HA 4.197 4.197 4.074 0.123 RESID 97 (Y): C 176.278 176.278 177.411 -1.133 RESID 97 (Y): CA 61.456 61.456 60.108 1.348 RESID 97 (Y): CB 36.943 36.943 38.179 -1.236 RESID 97 (Y): H 8.089 8.089 8.111 -0.022 RESID 98 (L): N 119.118 119.118 118.536 0.582 RESID 98 (L): HA 3.334 3.334 3.189 0.145 RESID 98 (L): C 179.188 179.188 179.136 0.052 RESID 98 (L): CA 57.650 57.650 57.823 -0.173 RESID 98 (L): CB 41.645 41.645 41.370 0.275 RESID 98 (L): H 8.982 8.982 8.490 0.492 RESID 99 (K): N 123.889 123.889 119.390 4.499 RESID 99 (K): HA 2.549 2.549 3.446 -0.897 RESID 99 (K): C 176.653 176.653 178.925 -2.272 RESID 99 (K): CA 59.190 59.190 59.379 -0.189 RESID 99 (K): CB 31.869 31.869 31.852 0.017 RESID 99 (K): H 8.945 8.945 8.104 0.841 RESID 100 (K): N 116.726 116.726 118.800 -2.074 RESID 100 (K): HA 3.976 3.976 3.987 -0.011 RESID 100 (K): C 178.363 178.363 177.387 0.976 RESID 100 (K): CA 57.655 57.655 58.180 -0.525 RESID 100 (K): CB 33.175 33.175 32.316 0.859 RESID 100 (K): H 6.724 6.724 7.525 -0.801 RESID 101 (A): N 119.416 119.416 116.962 2.454 RESID 101 (A): HA 3.795 3.795 4.577 -0.782 RESID 101 (A): C 179.576 179.576 179.146 0.430 RESID 101 (A): CA 54.401 54.401 53.258 1.143 RESID 101 (A): CB 18.353 18.353 19.616 -1.262 RESID 101 (A): H 8.539 8.539 7.684 0.855 RESID 102 (T): N 101.974 101.974 109.015 -7.041 RESID 102 (T): HA 4.157 4.157 4.229 -0.072 RESID 102 (T): C 172.872 172.872 175.067 -2.195 RESID 102 (T): CA 61.954 61.954 63.262 -1.308 RESID 102 (T): CB 69.403 69.403 69.684 -0.281 RESID 102 (T): H 7.810 7.810 8.082 -0.272 RESID 103 (N): N 118.372 118.372 118.783 -0.411 RESID 103 (N): HA 4.767 4.767 4.758 0.009 RESID 103 (N): C 173.663 173.663 175.168 -1.505 RESID 103 (N): CA 52.469 52.469 53.012 -0.543 RESID 103 (N): CB 41.376 41.376 38.791 2.586 RESID 103 (N): H 6.968 6.968 7.723 -0.755 N HA C CA CB H RESID 3 (V): 5.091 -0.467 -0.164 0.383 0.038 0.165 RESID 4 (E): 0.996 -0.118 1.423 -0.083 -0.959 -0.239 RESID 5 (K): 2.336 -0.303 1.198 1.594 0.261 -0.012 RESID 6 (G): -1.543 ----- -1.732 -0.505 ----- 0.497 RESID 7 (K): 3.361 -1.182 -1.374 0.484 0.851 0.022 RESID 8 (K): -1.495 -0.264 0.021 0.735 -0.057 -0.595 RESID 9 (I): -0.582 -0.211 -0.808 2.783 0.608 0.299 RESID 10 (F): -0.968 -0.298 1.071 0.322 -0.072 0.941 RESID 11 (I): 2.417 -0.369 1.167 0.654 -0.413 0.305 RESID 12 (M): -0.419 0.032 0.524 0.437 0.467 0.326 RESID 13 (K): -1.300 0.482 0.193 -0.568 0.086 0.972 RESID 14 (C): -2.326 0.772 1.769 -5.741 7.724 -0.275 RESID 15 (S): -3.446 -0.097 -2.516 -0.509 -0.538 -0.708 RESID 16 (Q): 2.648 -0.193 1.040 0.070 -0.152 0.297 RESID 17 (C): -1.453 -0.962 -1.272 -3.691 10.077 -0.933 RESID 18 (H): -3.290 -1.254 ----- -1.493 -1.865 -0.845 RESID 19 (T): -6.583 -0.555 0.249 -2.489 -1.248 -0.597 RESID 20 (V): -6.233 -0.826 -1.674 0.168 0.717 -0.941 RESID 21 (E): ----- -0.169 1.283 0.826 -1.616 ----- RESID 22 (K): 3.011 -0.829 0.162 0.441 -1.721 0.138 RESID 23 (G): 7.853 ----- -0.521 -0.298 ----- 0.527 RESID 24 (G): -2.344 ----- -0.586 -0.946 ----- -0.032 RESID 25 (K): -1.530 -0.934 4.128 0.536 -2.473 0.107 RESID 26 (H): 2.448 -0.645 1.034 -0.235 -3.055 -0.379 RESID 27 (K): 7.805 -0.028 -1.766 -1.986 -2.054 0.726 RESID 28 (T): ----- -0.254 -0.036 3.278 0.414 ----- RESID 29 (G): -2.996 ----- -2.197 -2.286 ----- 0.008 RESID 30 (P): ----- -0.284 ----- -1.888 -2.210 ----- RESID 31 (N): ----- -0.718 0.477 0.499 0.795 2.597 RESID 32 (L): -2.649 -0.445 -1.602 -0.830 -0.215 -0.630 RESID 33 (H): 1.536 -0.572 0.978 2.956 -1.389 -0.354 RESID 34 (G): -0.018 ----- 1.139 0.687 ----- 0.413 RESID 35 (L): -2.396 -0.866 0.652 2.301 1.129 -1.228 RESID 36 (F): -2.853 -0.609 -0.556 0.667 -3.250 1.068 RESID 37 (G): 2.384 ----- -0.176 -0.811 ----- 0.097 RESID 38 (R): 6.189 -0.218 -0.555 1.385 0.365 0.593 RESID 39 (K): 2.324 0.622 -4.944 -0.833 1.571 -0.319 RESID 40 (T): -4.876 0.240 -0.800 -2.572 -0.893 -0.274 RESID 41 (G): -3.172 ----- 0.411 0.526 ----- 0.517 RESID 42 (Q): -7.106 -0.567 -0.457 0.326 1.236 0.089 RESID 43 (A): -2.369 -0.242 -0.269 0.258 -0.497 -0.509 RESID 44 (P): ----- 0.043 0.832 -1.192 0.377 ----- RESID 45 (G): 1.675 ----- -0.476 0.095 ----- 0.197 RESID 46 (Y): 0.047 -0.617 0.814 0.480 -1.639 -0.313 RESID 50 (A): -2.628 -0.008 0.490 0.085 -1.198 -0.040 RESID 51 (A): ----- -0.017 -0.727 -1.056 -0.353 ----- RESID 52 (N): 1.557 -0.361 -0.771 0.433 0.976 0.363 RESID 53 (K): 2.269 -0.433 0.661 0.611 0.021 0.696 RESID 54 (N): 1.824 -0.441 1.011 -0.491 -2.763 0.791 RESID 55 (K): -0.324 -0.566 2.754 1.155 -2.341 -0.603 RESID 56 (G): ----- ----- ----- 0.909 ----- ----- RESID 57 (I): ----- -0.178 -0.503 -1.025 -1.363 ----- RESID 58 (I): -5.413 0.430 0.980 -2.408 0.426 -0.318 RESID 59 (W): 1.110 0.464 -0.113 -0.106 0.535 0.741 RESID 60 (G): 0.984 ----- -2.283 -1.538 ----- -0.274 RESID 61 (E): 1.731 -0.251 -1.187 2.544 -0.613 0.905 RESID 62 (D): -2.969 -0.244 1.233 0.084 -1.159 -0.112 RESID 63 (T): 0.714 -0.264 1.682 -1.254 0.207 0.011 RESID 64 (L): -1.094 -0.078 -0.111 0.784 0.651 1.258 RESID 65 (M): -1.254 -0.292 0.098 -0.437 -1.338 -0.164 RESID 66 (E): -2.575 -0.144 -0.011 -0.771 0.449 -1.341 RESID 67 (Y): -1.934 -0.868 -1.612 -1.698 1.083 0.232 RESID 68 (L): -9.200 -0.876 -2.022 -2.201 -0.324 -0.684 RESID 69 (E): -0.608 -0.517 -0.154 -0.438 -1.019 -1.324 RESID 70 (N): -6.140 -1.208 -0.924 0.065 -1.734 -1.569 RESID 71 (P): ----- -0.601 -1.529 0.580 -1.804 ----- RESID 72 (K): -4.452 -0.421 -0.659 -1.395 0.782 -1.065 RESID 73 (K): 1.095 -0.368 -0.316 -1.162 -0.217 -0.815 RESID 74 (Y): 2.131 -0.389 1.014 1.394 -3.615 -0.675 RESID 75 (I): -5.905 -0.588 5.726 -0.204 -1.234 -0.105 RESID 76 (P): ----- 0.008 0.730 0.560 -0.994 ----- RESID 77 (G): -1.658 ----- 0.443 -0.208 ----- 0.504 RESID 78 (T): 2.391 0.143 -2.098 -0.628 -1.911 -0.368 RESID 79 (K): ----- 0.057 -0.945 -0.898 -0.387 ----- RESID 80 (M): 0.597 -1.426 -3.462 0.005 -5.060 -0.558 RESID 81 (I): 1.003 -0.706 -2.084 -1.550 -0.466 -0.697 RESID 82 (F): -3.761 -0.486 0.390 -1.040 -2.355 -1.430 RESID 83 (V): 0.632 -0.916 -0.537 2.501 -1.514 -0.033 RESID 84 (G): ----- ----- -0.888 -1.588 ----- ----- RESID 85 (I): -1.291 -0.221 -1.474 -0.694 -0.042 -0.350 RESID 86 (K): 0.190 -0.183 0.978 0.311 0.037 -0.220 RESID 87 (K): -0.572 0.039 -0.411 0.634 0.422 -0.015 RESID 88 (K): 4.461 -0.583 -0.267 1.579 -0.391 0.487 RESID 89 (E): -2.430 -0.231 -0.615 0.495 0.211 0.642 RESID 90 (E): -2.731 0.074 -0.625 -1.064 0.944 -2.274 RESID 91 (R): -1.275 -0.241 -1.037 1.411 1.002 -0.291 RESID 92 (A): -1.445 -0.232 1.337 0.420 -0.547 0.929 RESID 93 (D): 1.507 -0.404 -0.797 0.451 -1.187 0.417 RESID 94 (L): -1.039 0.095 -0.601 0.162 -0.512 0.077 RESID 95 (I): 1.960 0.015 -1.226 0.734 -0.011 0.467 RESID 96 (A): 0.424 0.051 1.272 -0.140 -0.945 0.478 RESID 97 (Y): -1.943 0.123 -1.133 1.348 -1.236 -0.022 RESID 98 (L): 0.582 0.145 0.052 -0.173 0.275 0.492 RESID 99 (K): 4.499 -0.897 -2.272 -0.189 0.017 0.841 RESID 100 (K): -2.074 -0.011 0.976 -0.525 0.859 -0.801 RESID 101 (A): 2.454 -0.782 0.430 1.143 -1.262 0.855 RESID 102 (T): -7.041 -0.072 -2.195 -1.308 -0.281 -0.272 RESID 103 (N): -0.411 0.009 -1.505 -0.543 2.586 -0.755 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 87 Average Difference: 0.512 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.661 ppm Count: 111 Average Difference: 0.324 +/- 0.579 ppm DATA CS_STAT_INFO C RMS: 1.460 ppm Count: 96 Average Difference: 0.198 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 99 Average Difference: 0.117 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.928 ppm Count: 87 Average Difference: 0.335 +/- 1.909 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 88 Average Difference: 0.038 +/- 0.732 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 117.957 6.734 RESID 2 (D): HA 4.775 4.775 4.897 -0.122 RESID 2 (D): C 175.662 175.662 175.910 -0.248 RESID 2 (D): CA 52.772 52.772 53.057 -0.285 RESID 2 (D): CB 42.313 42.313 43.178 -0.865 RESID 2 (D): H 9.541 9.541 9.006 0.535 RESID 3 (V): N 123.739 123.739 118.538 5.201 RESID 3 (V): HA 3.550 3.550 3.967 -0.417 RESID 3 (V): C 177.302 177.302 177.382 -0.080 RESID 3 (V): CA 65.946 65.946 65.449 0.497 RESID 3 (V): CB 31.965 31.965 32.388 -0.423 RESID 3 (V): H 8.569 8.569 8.318 0.251 RESID 4 (E): N 120.310 120.310 119.377 0.933 RESID 4 (E): HA 4.008 4.008 3.997 0.011 RESID 4 (E): C 180.515 180.515 179.193 1.322 RESID 4 (E): CA 58.963 58.963 59.298 -0.335 RESID 4 (E): CB 28.479 28.479 29.268 -0.789 RESID 4 (E): H 8.083 8.083 7.959 0.124 RESID 5 (K): N 121.058 121.058 118.795 2.263 RESID 5 (K): HA 3.899 3.899 4.140 -0.241 RESID 5 (K): C 180.515 180.515 179.054 1.461 RESID 5 (K): CA 59.459 59.459 57.998 1.461 RESID 5 (K): CB 32.454 32.454 32.150 0.304 RESID 5 (K): H 8.096 8.096 7.553 0.543 RESID 6 (G): N 107.193 107.193 107.483 -0.290 RESID 6 (G): C 174.012 174.012 176.127 -2.115 RESID 6 (G): CA 46.479 46.479 46.694 -0.215 RESID 6 (G): H 8.709 8.709 8.025 0.684 RESID 7 (K): N 124.124 124.124 121.305 2.819 RESID 7 (K): HA 2.160 2.160 3.098 -0.938 RESID 7 (K): C 177.457 177.457 178.425 -0.968 RESID 7 (K): CA 59.052 59.052 59.499 -0.447 RESID 7 (K): CB 32.105 32.105 31.793 0.312 RESID 7 (K): H 8.039 8.039 8.241 -0.202 RESID 8 (K): N 116.732 116.732 118.833 -2.101 RESID 8 (K): HA 3.815 3.815 4.077 -0.262 RESID 8 (K): C 179.228 179.228 178.679 0.549 RESID 8 (K): CA 59.322 59.322 59.247 0.075 RESID 8 (K): CB 31.815 31.815 32.219 -0.404 RESID 8 (K): H 6.958 6.958 7.583 -0.625 RESID 9 (I): N 119.269 119.269 118.229 1.040 RESID 9 (I): HA 3.719 3.719 3.928 -0.209 RESID 9 (I): C 177.006 177.006 177.699 -0.693 RESID 9 (I): CA 65.105 65.105 62.778 2.328 RESID 9 (I): CB 37.562 37.562 36.894 0.668 RESID 9 (I): H 7.681 7.681 7.491 0.190 RESID 10 (F): N 120.908 120.908 121.280 -0.372 RESID 10 (F): HA 3.973 3.973 4.331 -0.358 RESID 10 (F): C 178.820 178.820 177.826 0.994 RESID 10 (F): CA 62.164 62.164 61.459 0.705 RESID 10 (F): CB 39.377 39.377 39.303 0.074 RESID 10 (F): H 8.635 8.635 7.654 0.981 RESID 11 (I): N 121.053 121.053 118.923 2.130 RESID 11 (I): HA 3.316 3.316 3.737 -0.421 RESID 11 (I): C 178.867 178.867 177.632 1.235 RESID 11 (I): CA 65.622 65.622 64.990 0.631 RESID 11 (I): CB 37.617 37.617 37.972 -0.355 RESID 11 (I): H 8.834 8.834 8.274 0.560 RESID 12 (M): N 117.328 117.328 118.607 -1.279 RESID 12 (M): HA 4.219 4.219 4.205 0.014 RESID 12 (M): C 177.972 177.972 177.598 0.374 RESID 12 (M): CA 58.560 58.560 58.465 0.095 RESID 12 (M): CB 33.675 33.675 33.094 0.581 RESID 12 (M): H 8.047 8.047 7.961 0.086 RESID 13 (K): N 113.452 113.452 115.715 -2.263 RESID 13 (K): HA 4.935 4.935 4.483 0.452 RESID 13 (K): C 177.353 177.353 177.008 0.345 RESID 13 (K): CA 57.260 57.260 57.437 -0.177 RESID 13 (K): CB 35.199 35.199 34.237 0.962 RESID 13 (K): H 9.016 9.016 7.862 1.154 RESID 14 (C): N 115.390 115.390 117.078 -1.688 RESID 14 (C): HA 5.296 5.296 4.491 0.805 RESID 14 (C): C 177.723 177.723 175.703 2.020 RESID 14 (C): CA 54.119 54.119 59.773 -5.654 RESID 14 (C): CB 36.784 36.784 28.422 8.363 RESID 14 (C): H 8.130 8.130 8.364 -0.234 RESID 15 (S): N 114.347 114.347 117.461 -3.114 RESID 15 (S): HA 3.768 3.768 4.268 -0.500 RESID 15 (S): C 174.272 174.272 175.409 -1.137 RESID 15 (S): CA 60.587 60.587 61.370 -0.783 RESID 15 (S): CB 62.483 62.483 63.423 -0.940 RESID 15 (S): H 7.297 7.297 8.205 -0.908 RESID 16 (Q): N 120.608 120.608 116.800 3.808 RESID 16 (Q): HA 3.909 3.909 4.208 -0.299 RESID 16 (Q): C 176.559 176.559 176.589 -0.030 RESID 16 (Q): CA 57.938 57.938 57.647 0.291 RESID 16 (Q): CB 27.900 27.900 28.220 -0.320 RESID 16 (Q): H 8.879 8.879 8.439 0.440 RESID 17 (C): N 112.857 112.857 115.714 -2.857 RESID 17 (C): HA 4.084 4.084 4.721 -0.637 RESID 17 (C): C 171.419 171.419 174.846 -3.427 RESID 17 (C): CA 53.967 53.967 59.696 -5.729 RESID 17 (C): CB 38.172 38.172 30.077 8.095 RESID 17 (C): H 6.805 6.805 7.904 -1.099 RESID 18 (H): N 113.603 113.603 118.891 -5.288 RESID 18 (H): HA 3.622 3.622 5.403 -1.781 RESID 18 (H): CA 53.514 53.514 56.624 -3.110 RESID 18 (H): CB 31.916 31.916 31.575 0.341 RESID 18 (H): H 6.223 6.223 8.429 -2.206 RESID 19 (T): N 109.280 109.280 113.979 -4.699 RESID 19 (T): HA 4.413 4.413 4.728 -0.315 RESID 19 (T): C 174.026 174.026 173.987 0.039 RESID 19 (T): CA 58.557 58.557 60.864 -2.307 RESID 19 (T): CB 71.176 71.176 71.397 -0.221 RESID 19 (T): H 7.636 7.636 8.230 -0.594 RESID 20 (V): N 110.620 110.620 116.498 -5.878 RESID 20 (V): HA 3.765 3.765 4.744 -0.979 RESID 20 (V): C 173.470 173.470 174.804 -1.334 RESID 20 (V): CA 60.794 60.794 61.023 -0.229 RESID 20 (V): CB 33.427 33.427 33.536 -0.109 RESID 20 (V): H 7.675 7.675 8.394 -0.719 RESID 21 (E): HA 4.134 4.134 4.180 -0.046 RESID 21 (E): C 177.538 177.538 176.272 1.266 RESID 21 (E): CA 56.452 56.452 55.977 0.475 RESID 21 (E): CB 29.646 29.646 30.321 -0.675 RESID 22 (K): N 126.123 126.123 124.026 2.097 RESID 22 (K): HA 3.052 3.052 3.356 -0.304 RESID 22 (K): C 177.538 177.538 177.183 0.355 RESID 22 (K): CA 57.749 57.749 58.155 -0.406 RESID 22 (K): CB 30.941 30.941 32.210 -1.269 RESID 22 (K): H 8.717 8.717 8.443 0.274 RESID 23 (G): N 117.177 117.177 110.018 7.159 RESID 23 (G): C 174.531 174.531 174.173 0.358 RESID 23 (G): CA 44.906 44.906 44.629 0.277 RESID 23 (G): H 9.078 9.078 8.688 0.390 RESID 24 (G): N 107.042 107.042 110.105 -3.063 RESID 24 (G): C 172.234 172.234 173.075 -0.841 RESID 24 (G): CA 44.146 44.146 44.527 -0.381 RESID 24 (G): H 7.730 7.730 7.484 0.246 RESID 25 (K): N 118.452 118.452 117.408 1.044 RESID 25 (K): HA 3.833 3.833 3.988 -0.155 RESID 25 (K): C 178.209 178.209 174.764 3.445 RESID 25 (K): CA 55.712 55.712 56.739 -1.026 RESID 25 (K): CB 32.861 32.861 32.529 0.332 RESID 25 (K): H 8.222 8.222 8.258 -0.036 RESID 26 (H): N 122.465 122.465 121.955 0.510 RESID 26 (H): HA 4.192 4.192 4.649 -0.457 RESID 26 (H): C 175.081 175.081 174.562 0.519 RESID 26 (H): CA 55.813 55.813 55.087 0.726 RESID 26 (H): CB 30.173 30.173 32.499 -2.326 RESID 26 (H): H 8.545 8.545 8.089 0.456 RESID 27 (K): N 126.571 126.571 120.392 6.179 RESID 27 (K): HA 4.370 4.370 4.525 -0.155 RESID 27 (K): C 175.781 175.781 177.077 -1.296 RESID 27 (K): CA 55.066 55.066 55.498 -0.431 RESID 27 (K): CB 30.731 30.731 32.967 -2.236 RESID 27 (K): H 7.439 7.439 7.891 -0.452 RESID 28 (T): HA 4.017 4.017 4.087 -0.070 RESID 28 (T): C 174.931 174.931 175.454 -0.523 RESID 28 (T): CA 67.083 67.083 64.531 2.552 RESID 28 (T): CB 69.766 69.766 68.660 1.106 RESID 29 (G): N 106.150 106.150 108.852 -2.702 RESID 29 (G): C 169.328 169.328 171.280 -1.952 RESID 29 (G): CA 40.882 40.882 42.603 -1.721 RESID 29 (G): H 7.548 7.548 7.341 0.207 RESID 30 (P): HA 3.590 3.590 4.152 -0.562 RESID 30 (P): CA 60.269 60.269 62.270 -2.001 RESID 30 (P): CB 31.020 31.020 33.277 -2.257 RESID 31 (N): HA 4.023 4.023 4.738 -0.715 RESID 31 (N): C 176.303 176.303 176.427 -0.124 RESID 31 (N): CA 54.344 54.344 53.083 1.261 RESID 31 (N): CB 39.785 39.785 38.661 1.124 RESID 31 (N): H 10.198 10.198 8.475 1.723 RESID 32 (L): N 121.653 121.653 116.297 5.356 RESID 32 (L): HA 3.867 3.867 3.915 -0.048 RESID 32 (L): C 174.533 174.533 175.317 -0.784 RESID 32 (L): CA 53.287 53.287 55.994 -2.707 RESID 32 (L): CB 42.520 42.520 41.279 1.241 RESID 32 (L): H 7.889 7.889 7.985 -0.096 RESID 33 (H): N 119.860 119.860 118.621 1.239 RESID 33 (H): HA 3.707 3.707 4.431 -0.724 RESID 33 (H): C 176.992 176.992 175.292 1.700 RESID 33 (H): CA 60.491 60.491 56.753 3.738 RESID 33 (H): CB 28.223 28.223 28.127 0.096 RESID 33 (H): H 7.445 7.445 8.159 -0.714 RESID 34 (G): N 114.645 114.645 112.526 2.119 RESID 34 (G): C 174.473 174.473 174.026 0.447 RESID 34 (G): CA 45.713 45.713 44.958 0.755 RESID 34 (G): H 8.763 8.763 8.253 0.510 RESID 35 (L): N 117.774 117.774 122.114 -4.340 RESID 35 (L): HA 3.527 3.527 4.004 -0.477 RESID 35 (L): C 176.507 176.507 176.025 0.482 RESID 35 (L): CA 57.459 57.459 57.381 0.078 RESID 35 (L): CB 43.808 43.808 42.312 1.496 RESID 35 (L): H 7.010 7.010 7.527 -0.517 RESID 36 (F): N 113.600 113.600 117.475 -3.875 RESID 36 (F): HA 3.848 3.848 4.503 -0.655 RESID 36 (F): C 176.553 176.553 176.020 0.533 RESID 36 (F): CA 59.702 59.702 58.622 1.080 RESID 36 (F): CB 36.223 36.223 37.796 -1.573 RESID 36 (F): H 8.694 8.694 8.012 0.682 RESID 37 (G): N 112.857 112.857 113.390 -0.533 RESID 37 (G): C 173.382 173.382 173.309 0.073 RESID 37 (G): CA 44.455 44.455 44.886 -0.431 RESID 37 (G): H 8.839 8.839 8.272 0.567 RESID 38 (R): N 124.035 124.035 117.717 6.318 RESID 38 (R): HA 4.449 4.449 4.717 -0.268 RESID 38 (R): C 174.415 174.415 175.211 -0.796 RESID 38 (R): CA 55.764 55.764 54.022 1.742 RESID 38 (R): CB 32.411 32.411 32.490 -0.079 RESID 38 (R): H 8.215 8.215 7.605 0.610 RESID 39 (K): N 123.290 123.290 121.407 1.883 RESID 39 (K): HA 4.847 4.847 4.286 0.561 RESID 39 (K): C 172.219 172.219 176.443 -4.224 RESID 39 (K): CA 55.199 55.199 56.113 -0.914 RESID 39 (K): CB 33.682 33.682 32.498 1.184 RESID 39 (K): H 8.147 8.147 8.499 -0.352 RESID 40 (T): N 113.158 113.158 122.041 -8.883 RESID 40 (T): HA 4.463 4.463 4.063 0.400 RESID 40 (T): C 175.638 175.638 175.505 0.133 RESID 40 (T): CA 61.920 61.920 65.031 -3.111 RESID 40 (T): CB 68.539 68.539 68.725 -0.186 RESID 40 (T): H 7.804 7.804 8.533 -0.729 RESID 41 (G): N 111.811 111.811 114.179 -2.368 RESID 41 (G): C 174.720 174.720 174.694 0.026 RESID 41 (G): CA 46.409 46.409 46.092 0.318 RESID 41 (G): H 9.040 9.040 8.854 0.186 RESID 42 (Q): N 117.180 117.180 122.976 -5.796 RESID 42 (Q): HA 4.354 4.354 4.385 -0.031 RESID 42 (Q): C 175.152 175.152 174.097 1.055 RESID 42 (Q): CA 54.615 54.615 54.974 -0.359 RESID 42 (Q): CB 28.977 28.977 28.140 0.837 RESID 42 (Q): H 8.084 8.084 7.667 0.417 RESID 43 (A): N 125.825 125.825 128.396 -2.571 RESID 43 (A): HA 4.536 4.536 4.856 -0.320 RESID 43 (A): C 175.308 175.308 175.146 0.162 RESID 43 (A): CA 49.991 49.991 49.133 0.858 RESID 43 (A): CB 18.488 18.488 19.177 -0.689 RESID 43 (A): H 8.063 8.063 7.920 0.143 RESID 44 (P): HA 4.356 4.356 4.346 0.010 RESID 44 (P): C 178.294 178.294 177.302 0.992 RESID 44 (P): CA 63.456 63.456 64.774 -1.318 RESID 44 (P): CB 31.514 31.514 31.624 -0.110 RESID 45 (G): N 112.024 112.024 111.620 0.404 RESID 45 (G): C 173.301 173.301 173.524 -0.223 RESID 45 (G): CA 45.350 45.350 45.369 -0.019 RESID 45 (G): H 8.831 8.831 8.665 0.166 RESID 46 (Y): N 120.307 120.307 122.186 -1.879 RESID 46 (Y): HA 4.192 4.192 4.621 -0.429 RESID 46 (Y): C 174.910 174.910 175.244 -0.334 RESID 46 (Y): CA 57.515 57.515 57.717 -0.202 RESID 46 (Y): CB 39.539 39.539 38.478 1.061 RESID 46 (Y): H 7.661 7.661 7.977 -0.316 RESID 50 (A): N 125.381 125.381 126.868 -1.487 RESID 50 (A): HA 4.166 4.166 4.423 -0.257 RESID 50 (A): C 178.430 178.430 178.507 -0.077 RESID 50 (A): CA 53.813 53.813 52.770 1.043 RESID 50 (A): CB 17.942 17.942 19.450 -1.508 RESID 50 (A): H 8.507 8.507 8.479 0.028 RESID 51 (A): HA 3.993 3.993 3.947 0.046 RESID 51 (A): C 178.634 178.634 179.042 -0.408 RESID 51 (A): CA 53.932 53.932 54.608 -0.675 RESID 51 (A): CB 18.249 18.249 18.435 -0.186 RESID 52 (N): N 117.178 117.178 116.003 1.175 RESID 52 (N): HA 4.329 4.329 4.557 -0.228 RESID 52 (N): C 176.255 176.255 177.949 -1.694 RESID 52 (N): CA 55.769 55.769 55.849 -0.080 RESID 52 (N): CB 39.253 39.253 38.237 1.016 RESID 52 (N): H 8.286 8.286 8.074 0.212 RESID 53 (K): N 120.164 120.164 120.273 -0.109 RESID 53 (K): HA 3.728 3.728 4.019 -0.291 RESID 53 (K): C 177.676 177.676 178.025 -0.349 RESID 53 (K): CA 58.402 58.402 58.946 -0.544 RESID 53 (K): CB 32.296 32.296 32.195 0.101 RESID 53 (K): H 8.152 8.152 7.631 0.521 RESID 54 (N): N 116.286 116.286 117.274 -0.988 RESID 54 (N): HA 4.389 4.389 4.595 -0.206 RESID 54 (N): C 175.501 175.501 176.265 -0.764 RESID 54 (N): CA 53.488 53.488 54.827 -1.339 RESID 54 (N): CB 38.101 38.101 38.293 -0.192 RESID 54 (N): H 8.553 8.553 7.892 0.661 RESID 55 (K): N 121.354 121.354 118.945 2.409 RESID 55 (K): HA 4.032 4.032 4.289 -0.257 RESID 55 (K): C 177.422 177.422 177.126 0.296 RESID 55 (K): CA 56.818 56.818 55.734 1.083 RESID 55 (K): CB 31.536 31.536 32.895 -1.359 RESID 55 (K): H 7.634 7.634 7.625 0.009 RESID 56 (G): CA 46.052 46.052 44.840 1.212 RESID 57 (I): HA 4.042 4.042 3.972 0.070 RESID 57 (I): C 173.923 173.923 174.356 -0.433 RESID 57 (I): CA 58.621 58.621 62.362 -3.741 RESID 57 (I): CB 38.366 38.366 38.484 -0.118 RESID 58 (I): N 121.053 121.053 129.236 -8.183 RESID 58 (I): HA 4.082 4.082 4.176 -0.094 RESID 58 (I): C 177.495 177.495 175.783 1.712 RESID 58 (I): CA 58.867 58.867 59.260 -0.393 RESID 58 (I): CB 38.504 38.504 41.002 -2.498 RESID 58 (I): H 7.988 7.988 8.073 -0.085 RESID 59 (W): N 130.896 130.896 128.054 2.842 RESID 59 (W): HA 4.829 4.829 4.364 0.465 RESID 59 (W): C 175.793 175.793 176.026 -0.233 RESID 59 (W): CA 57.229 57.229 57.338 -0.109 RESID 59 (W): CB 29.908 29.908 29.613 0.295 RESID 59 (W): H 8.931 8.931 8.451 0.480 RESID 60 (G): N 111.218 111.218 109.799 1.419 RESID 60 (G): C 171.636 171.636 173.553 -1.917 RESID 60 (G): CA 44.214 44.214 45.581 -1.367 RESID 60 (G): H 7.839 7.839 7.988 -0.149 RESID 61 (E): N 120.606 120.606 119.152 1.454 RESID 61 (E): HA 3.858 3.858 4.229 -0.371 RESID 61 (E): C 177.011 177.011 176.679 0.332 RESID 61 (E): CA 62.088 62.088 59.696 2.392 RESID 61 (E): CB 29.364 29.364 29.891 -0.527 RESID 61 (E): H 9.619 9.619 8.882 0.737 RESID 62 (D): N 114.943 114.943 116.055 -1.112 RESID 62 (D): HA 4.334 4.334 4.754 -0.420 RESID 62 (D): C 179.228 179.228 177.321 1.907 RESID 62 (D): CA 57.208 57.208 56.285 0.923 RESID 62 (D): CB 39.477 39.477 41.526 -2.049 RESID 62 (D): H 8.396 8.396 8.539 -0.143 RESID 63 (T): N 112.857 112.857 114.599 -1.742 RESID 63 (T): HA 4.116 4.116 4.348 -0.232 RESID 63 (T): C 177.971 177.971 176.475 1.496 RESID 63 (T): CA 63.601 63.601 64.802 -1.201 RESID 63 (T): CB 68.918 68.918 68.597 0.321 RESID 63 (T): H 8.246 8.246 8.114 0.132 RESID 64 (L): N 121.355 121.355 122.336 -0.981 RESID 64 (L): HA 4.233 4.233 4.147 0.086 RESID 64 (L): C 178.628 178.628 178.870 -0.242 RESID 64 (L): CA 58.314 58.314 57.909 0.405 RESID 64 (L): CB 42.355 42.355 41.665 0.690 RESID 64 (L): H 8.809 8.809 7.726 1.083 RESID 65 (M): N 118.519 118.519 118.578 -0.059 RESID 65 (M): HA 3.896 3.896 4.206 -0.310 RESID 65 (M): C 177.782 177.782 177.317 0.465 RESID 65 (M): CA 57.910 57.910 58.127 -0.217 RESID 65 (M): CB 31.019 31.019 32.310 -1.291 RESID 65 (M): H 7.934 7.934 7.904 0.030 RESID 66 (E): N 117.027 117.027 119.534 -2.507 RESID 66 (E): HA 3.958 3.958 3.918 0.040 RESID 66 (E): C 178.928 178.928 178.618 0.310 RESID 66 (E): CA 58.103 58.103 59.042 -0.939 RESID 66 (E): CB 29.676 29.676 29.157 0.519 RESID 66 (E): H 6.795 6.795 8.358 -1.563 RESID 67 (Y): N 120.608 120.608 121.333 -0.725 RESID 67 (Y): HA 3.501 3.501 3.917 -0.416 RESID 67 (Y): C 176.312 176.312 177.681 -1.369 RESID 67 (Y): CA 59.911 59.911 61.516 -1.605 RESID 67 (Y): CB 40.118 40.118 38.922 1.196 RESID 67 (Y): H 8.170 8.170 7.731 0.439 RESID 68 (L): N 109.278 109.278 118.244 -8.966 RESID 68 (L): HA 2.986 2.986 4.012 -1.026 RESID 68 (L): C 176.652 176.652 178.783 -2.131 RESID 68 (L): CA 55.211 55.211 56.887 -1.676 RESID 68 (L): CB 41.188 41.188 41.621 -0.433 RESID 68 (L): H 8.108 8.108 7.893 0.215 RESID 69 (E): N 119.118 119.118 120.342 -1.224 RESID 69 (E): HA 3.860 3.860 4.367 -0.507 RESID 69 (E): C 176.033 176.033 176.163 -0.130 RESID 69 (E): CA 58.526 58.526 58.993 -0.467 RESID 69 (E): CB 29.549 29.549 30.482 -0.933 RESID 69 (E): H 6.783 6.783 8.180 -1.397 RESID 70 (N): N 105.553 105.553 111.445 -5.892 RESID 70 (N): HA 4.131 4.131 5.391 -1.260 RESID 70 (N): C 172.247 172.247 172.781 -0.534 RESID 70 (N): CA 51.365 51.365 51.429 -0.064 RESID 70 (N): CB 36.797 36.797 38.104 -1.307 RESID 70 (N): H 6.092 6.092 7.695 -1.603 RESID 71 (P): HA 3.517 3.517 3.968 -0.451 RESID 71 (P): C 176.414 176.414 177.836 -1.422 RESID 71 (P): CA 65.672 65.672 65.367 0.305 RESID 71 (P): CB 29.935 29.935 31.785 -1.850 RESID 72 (K): N 113.454 113.454 114.060 -0.606 RESID 72 (K): HA 3.715 3.715 4.410 -0.695 RESID 72 (K): C 177.234 177.234 177.722 -0.488 RESID 72 (K): CA 57.046 57.046 57.175 -0.129 RESID 72 (K): CB 31.565 31.565 30.936 0.629 RESID 72 (K): H 7.457 7.457 7.840 -0.383 RESID 73 (K): N 118.522 118.522 119.530 -1.008 RESID 73 (K): HA 3.790 3.790 4.218 -0.428 RESID 73 (K): C 176.890 176.890 178.014 -1.124 RESID 73 (K): CA 57.407 57.407 57.573 -0.166 RESID 73 (K): CB 32.899 32.899 32.935 -0.036 RESID 73 (K): H 6.855 6.855 7.706 -0.851 RESID 74 (Y): N 118.674 118.674 120.532 -1.858 RESID 74 (Y): HA 4.231 4.231 4.224 0.007 RESID 74 (Y): C 175.794 175.794 175.277 0.517 RESID 74 (Y): CA 60.721 60.721 61.537 -0.816 RESID 74 (Y): CB 39.536 39.536 40.063 -0.527 RESID 74 (Y): H 7.219 7.219 7.952 -0.733 RESID 75 (I): N 114.346 114.346 114.620 -0.274 RESID 75 (I): HA 4.067 4.067 4.541 -0.474 RESID 75 (I): C 179.773 179.773 173.333 6.440 RESID 75 (I): CA 58.474 58.474 58.696 -0.222 RESID 75 (I): CB 37.615 37.615 40.337 -2.722 RESID 75 (I): H 8.189 8.189 8.276 -0.087 RESID 76 (P): HA 4.477 4.477 4.603 -0.126 RESID 76 (P): C 178.583 178.583 177.352 1.231 RESID 76 (P): CA 64.021 64.021 64.085 -0.064 RESID 76 (P): CB 31.137 31.137 32.088 -0.951 RESID 77 (G): N 108.831 108.831 106.908 1.923 RESID 77 (G): C 174.866 174.866 174.705 0.161 RESID 77 (G): CA 44.314 44.314 44.297 0.017 RESID 77 (G): H 8.563 8.563 8.293 0.270 RESID 78 (T): N 115.541 115.541 114.440 1.101 RESID 78 (T): HA 4.226 4.226 4.321 -0.095 RESID 78 (T): C 173.114 173.114 175.125 -2.011 RESID 78 (T): CA 61.759 61.759 62.703 -0.944 RESID 78 (T): CB 67.910 67.910 69.562 -1.652 RESID 78 (T): H 7.922 7.922 7.524 0.398 RESID 79 (K): HA 4.381 4.381 4.466 -0.085 RESID 79 (K): C 175.845 175.845 176.661 -0.816 RESID 79 (K): CA 55.526 55.526 56.327 -0.801 RESID 79 (K): CB 32.303 32.303 32.771 -0.468 RESID 80 (M): N 123.515 123.515 121.446 2.069 RESID 80 (M): HA 2.934 2.934 4.342 -1.408 RESID 80 (M): C 171.833 171.833 175.154 -3.321 RESID 80 (M): CA 55.863 55.863 56.266 -0.403 RESID 80 (M): CB 27.552 27.552 32.420 -4.868 RESID 80 (M): H 7.384 7.384 8.196 -0.812 RESID 81 (I): N 130.146 130.146 128.308 1.838 RESID 81 (I): HA 3.485 3.485 4.271 -0.786 RESID 81 (I): C 173.220 173.220 175.354 -2.134 RESID 81 (I): CA 59.285 59.285 60.470 -1.185 RESID 81 (I): CB 34.612 34.612 35.899 -1.287 RESID 81 (I): H 7.856 7.856 8.642 -0.786 RESID 82 (F): N 123.143 123.143 128.836 -5.693 RESID 82 (F): HA 4.327 4.327 4.768 -0.441 RESID 82 (F): C 174.333 174.333 174.720 -0.387 RESID 82 (F): CA 56.578 56.578 57.328 -0.750 RESID 82 (F): CB 40.644 40.644 42.319 -1.675 RESID 82 (F): H 6.529 6.529 8.069 -1.540 RESID 83 (V): N 125.079 125.079 124.663 0.416 RESID 83 (V): HA 3.286 3.286 3.991 -0.705 RESID 83 (V): C 174.444 174.444 176.121 -1.677 RESID 83 (V): CA 64.273 64.273 64.024 0.249 RESID 83 (V): CB 31.352 31.352 32.008 -0.656 RESID 83 (V): H 7.739 7.739 8.009 -0.270 RESID 84 (G): C 172.113 172.113 172.954 -0.841 RESID 84 (G): CA 42.836 42.836 44.668 -1.832 RESID 85 (I): N 120.758 120.758 121.007 -0.249 RESID 85 (I): HA 4.136 4.136 4.471 -0.335 RESID 85 (I): C 175.103 175.103 176.590 -1.487 RESID 85 (I): CA 59.390 59.390 60.202 -0.812 RESID 85 (I): CB 39.528 39.528 40.627 -1.099 RESID 85 (I): H 8.327 8.327 8.604 -0.277 RESID 86 (K): N 127.466 127.466 126.714 0.752 RESID 86 (K): HA 3.972 3.972 4.319 -0.347 RESID 86 (K): C 178.442 178.442 175.928 2.514 RESID 86 (K): CA 58.619 58.619 56.985 1.634 RESID 86 (K): CB 32.343 32.343 32.354 -0.011 RESID 86 (K): H 8.518 8.518 8.768 -0.250 RESID 87 (K): N 120.309 120.309 119.290 1.019 RESID 87 (K): HA 4.247 4.247 4.705 -0.458 RESID 87 (K): C 177.569 177.569 175.892 1.677 RESID 87 (K): CA 56.865 56.865 55.112 1.753 RESID 87 (K): CB 32.531 32.531 33.722 -1.192 RESID 87 (K): H 8.368 8.368 7.692 0.676 RESID 88 (K): N 129.999 129.999 126.100 3.899 RESID 88 (K): HA 3.562 3.562 4.012 -0.450 RESID 88 (K): C 177.664 177.664 178.323 -0.659 RESID 88 (K): CA 60.314 60.314 58.963 1.351 RESID 88 (K): CB 32.083 32.083 32.233 -0.150 RESID 88 (K): H 9.151 9.151 9.060 0.091 RESID 89 (E): N 117.925 117.925 117.966 -0.041 RESID 89 (E): HA 3.899 3.899 4.079 -0.180 RESID 89 (E): C 177.911 177.911 178.338 -0.427 RESID 89 (E): CA 59.760 59.760 58.958 0.802 RESID 89 (E): CB 28.814 28.814 28.756 0.058 RESID 89 (E): H 9.462 9.462 8.925 0.537 RESID 90 (E): N 116.437 116.437 119.749 -3.312 RESID 90 (E): HA 4.198 4.198 4.139 0.059 RESID 90 (E): C 178.730 178.730 178.824 -0.094 RESID 90 (E): CA 58.277 58.277 58.832 -0.555 RESID 90 (E): CB 29.990 29.990 29.766 0.224 RESID 90 (E): H 6.347 6.347 7.657 -1.310 RESID 91 (R): N 117.405 117.405 118.983 -1.578 RESID 91 (R): HA 3.740 3.740 4.025 -0.285 RESID 91 (R): C 177.430 177.430 178.299 -0.869 RESID 91 (R): CA 61.182 61.182 59.020 2.162 RESID 91 (R): CB 31.106 31.106 29.807 1.299 RESID 91 (R): H 7.423 7.423 7.738 -0.315 RESID 92 (A): N 120.161 120.161 120.152 0.009 RESID 92 (A): HA 3.970 3.970 4.166 -0.196 RESID 92 (A): C 181.044 181.044 178.780 2.264 RESID 92 (A): CA 55.281 55.281 54.666 0.615 RESID 92 (A): CB 17.539 17.539 18.404 -0.865 RESID 92 (A): H 8.668 8.668 8.307 0.361 RESID 93 (D): N 122.101 122.101 120.348 1.753 RESID 93 (D): HA 4.208 4.208 4.613 -0.405 RESID 93 (D): C 177.634 177.634 178.048 -0.414 RESID 93 (D): CA 58.147 58.147 57.166 0.981 RESID 93 (D): CB 39.552 39.552 41.375 -1.823 RESID 93 (D): H 8.153 8.153 7.768 0.385 RESID 94 (L): N 121.208 121.208 123.273 -2.065 RESID 94 (L): HA 4.205 4.205 4.254 -0.049 RESID 94 (L): C 178.395 178.395 178.849 -0.454 RESID 94 (L): CA 58.295 58.295 58.101 0.194 RESID 94 (L): CB 41.711 41.711 42.230 -0.519 RESID 94 (L): H 8.183 8.183 7.663 0.520 RESID 95 (I): N 120.159 120.159 118.076 2.083 RESID 95 (I): HA 3.609 3.609 3.645 -0.036 RESID 95 (I): C 176.351 176.351 177.442 -1.091 RESID 95 (I): CA 66.222 66.222 65.387 0.835 RESID 95 (I): CB 37.668 37.668 37.560 0.108 RESID 95 (I): H 8.974 8.974 8.581 0.393 RESID 96 (A): N 123.001 123.001 122.416 0.585 RESID 96 (A): HA 4.026 4.026 3.969 0.057 RESID 96 (A): C 180.700 180.700 179.278 1.422 RESID 96 (A): CA 54.933 54.933 54.938 -0.005 RESID 96 (A): CB 16.970 16.970 18.032 -1.062 RESID 96 (A): H 7.974 7.974 7.219 0.755 RESID 97 (Y): N 118.224 118.224 120.194 -1.970 RESID 97 (Y): HA 4.197 4.197 4.077 0.120 RESID 97 (Y): C 176.278 176.278 177.447 -1.169 RESID 97 (Y): CA 61.456 61.456 59.931 1.525 RESID 97 (Y): CB 36.943 36.943 38.131 -1.188 RESID 97 (Y): H 8.089 8.089 8.123 -0.034 RESID 98 (L): N 119.118 119.118 118.466 0.652 RESID 98 (L): HA 3.334 3.334 3.357 -0.023 RESID 98 (L): C 179.188 179.188 179.159 0.029 RESID 98 (L): CA 57.650 57.650 57.764 -0.114 RESID 98 (L): CB 41.645 41.645 41.432 0.213 RESID 98 (L): H 8.982 8.982 8.327 0.655 RESID 99 (K): N 123.889 123.889 118.693 5.196 RESID 99 (K): HA 2.549 2.549 3.875 -1.326 RESID 99 (K): C 176.653 176.653 178.941 -2.288 RESID 99 (K): CA 59.190 59.190 58.865 0.325 RESID 99 (K): CB 31.869 31.869 31.827 0.042 RESID 99 (K): H 8.945 8.945 7.899 1.046 RESID 100 (K): N 116.726 116.726 118.854 -2.128 RESID 100 (K): HA 3.976 3.976 4.115 -0.139 RESID 100 (K): C 178.363 178.363 177.541 0.822 RESID 100 (K): CA 57.655 57.655 57.962 -0.307 RESID 100 (K): CB 33.175 33.175 32.612 0.563 RESID 100 (K): H 6.724 6.724 7.493 -0.769 RESID 101 (A): N 119.416 119.416 117.290 2.126 RESID 101 (A): HA 3.795 3.795 4.484 -0.689 RESID 101 (A): C 179.576 179.576 177.176 2.400 RESID 101 (A): CA 54.401 54.401 53.429 0.972 RESID 101 (A): CB 18.353 18.353 20.100 -1.747 RESID 101 (A): H 8.539 8.539 8.018 0.521 RESID 102 (T): N 101.974 101.974 107.143 -5.169 RESID 102 (T): HA 4.157 4.157 4.089 0.068 RESID 102 (T): C 172.872 172.872 174.035 -1.163 RESID 102 (T): CA 61.954 61.954 61.909 0.045 RESID 102 (T): CB 69.403 69.403 70.146 -0.743 RESID 102 (T): H 7.810 7.810 8.013 -0.203 RESID 103 (N): N 118.372 118.372 118.964 -0.592 RESID 103 (N): HA 4.767 4.767 4.768 -0.001 RESID 103 (N): C 173.663 173.663 175.282 -1.619 RESID 103 (N): CA 52.469 52.469 53.544 -1.075 RESID 103 (N): CB 41.376 41.376 38.922 2.454 RESID 103 (N): H 6.968 6.968 8.095 -1.127 N HA C CA CB H RESID 3 (V): 5.201 -0.417 -0.080 0.497 -0.423 0.251 RESID 4 (E): 0.933 0.011 1.322 -0.335 -0.789 0.124 RESID 5 (K): 2.263 -0.241 1.461 1.461 0.304 0.543 RESID 6 (G): -0.290 ----- -2.115 -0.215 ----- 0.684 RESID 7 (K): 2.819 -0.938 -0.968 -0.447 0.312 -0.202 RESID 8 (K): -2.101 -0.262 0.549 0.075 -0.404 -0.625 RESID 9 (I): 1.040 -0.209 -0.693 2.328 0.668 0.190 RESID 10 (F): -0.372 -0.358 0.994 0.705 0.074 0.981 RESID 11 (I): 2.130 -0.421 1.235 0.631 -0.355 0.560 RESID 12 (M): -1.279 0.014 0.374 0.095 0.581 0.086 RESID 13 (K): -2.263 0.452 0.345 -0.177 0.962 1.154 RESID 14 (C): -1.688 0.805 2.020 -5.654 8.363 -0.234 RESID 15 (S): -3.114 -0.500 -1.137 -0.783 -0.940 -0.908 RESID 16 (Q): 3.808 -0.299 -0.030 0.291 -0.320 0.440 RESID 17 (C): -2.857 -0.637 -3.427 -5.729 8.095 -1.099 RESID 18 (H): -5.288 -1.781 ----- -3.110 0.341 -2.206 RESID 19 (T): -4.699 -0.315 0.039 -2.307 -0.221 -0.594 RESID 20 (V): -5.878 -0.979 -1.334 -0.229 -0.109 -0.719 RESID 21 (E): ----- -0.046 1.266 0.475 -0.675 ----- RESID 22 (K): 2.097 -0.304 0.355 -0.406 -1.269 0.274 RESID 23 (G): 7.159 ----- 0.358 0.277 ----- 0.390 RESID 24 (G): -3.063 ----- -0.841 -0.381 ----- 0.246 RESID 25 (K): 1.044 -0.155 3.445 -1.026 0.332 -0.036 RESID 26 (H): 0.510 -0.457 0.519 0.726 -2.326 0.456 RESID 27 (K): 6.179 -0.155 -1.296 -0.431 -2.236 -0.452 RESID 28 (T): ----- -0.070 -0.523 2.552 1.106 ----- RESID 29 (G): -2.702 ----- -1.952 -1.721 ----- 0.207 RESID 30 (P): ----- -0.562 ----- -2.001 -2.257 ----- RESID 31 (N): ----- -0.715 -0.124 1.261 1.124 1.723 RESID 32 (L): 5.356 -0.048 -0.784 -2.707 1.241 -0.096 RESID 33 (H): 1.239 -0.724 1.700 3.738 0.096 -0.714 RESID 34 (G): 2.119 ----- 0.447 0.755 ----- 0.510 RESID 35 (L): -4.340 -0.477 0.482 0.078 1.496 -0.517 RESID 36 (F): -3.875 -0.655 0.533 1.080 -1.573 0.682 RESID 37 (G): -0.533 ----- 0.073 -0.431 ----- 0.567 RESID 38 (R): 6.318 -0.268 -0.796 1.742 -0.079 0.610 RESID 39 (K): 1.883 0.561 -4.224 -0.914 1.184 -0.352 RESID 40 (T): -8.883 0.400 0.133 -3.111 -0.186 -0.729 RESID 41 (G): -2.368 ----- 0.026 0.318 ----- 0.186 RESID 42 (Q): -5.796 -0.031 1.055 -0.359 0.837 0.417 RESID 43 (A): -2.571 -0.320 0.162 0.858 -0.689 0.143 RESID 44 (P): ----- 0.010 0.992 -1.318 -0.110 ----- RESID 45 (G): 0.404 ----- -0.223 -0.019 ----- 0.166 RESID 46 (Y): -1.879 -0.429 -0.334 -0.202 1.061 -0.316 RESID 50 (A): -1.487 -0.257 -0.077 1.043 -1.508 0.028 RESID 51 (A): ----- 0.046 -0.408 -0.675 -0.186 ----- RESID 52 (N): 1.175 -0.228 -1.694 -0.080 1.016 0.212 RESID 53 (K): -0.109 -0.291 -0.349 -0.544 0.101 0.521 RESID 54 (N): -0.988 -0.206 -0.764 -1.339 -0.192 0.661 RESID 55 (K): 2.409 -0.257 0.296 1.083 -1.359 0.009 RESID 56 (G): ----- ----- ----- 1.212 ----- ----- RESID 57 (I): ----- 0.070 -0.433 -3.741 -0.118 ----- RESID 58 (I): -8.183 -0.094 1.712 -0.393 -2.498 -0.085 RESID 59 (W): 2.842 0.465 -0.233 -0.109 0.295 0.480 RESID 60 (G): 1.419 ----- -1.917 -1.367 ----- -0.149 RESID 61 (E): 1.454 -0.371 0.332 2.392 -0.527 0.737 RESID 62 (D): -1.112 -0.420 1.907 0.923 -2.049 -0.143 RESID 63 (T): -1.742 -0.232 1.496 -1.201 0.321 0.132 RESID 64 (L): -0.981 0.086 -0.242 0.405 0.690 1.083 RESID 65 (M): -0.059 -0.310 0.465 -0.217 -1.291 0.030 RESID 66 (E): -2.507 0.040 0.310 -0.939 0.519 -1.563 RESID 67 (Y): -0.725 -0.416 -1.369 -1.605 1.196 0.439 RESID 68 (L): -8.966 -1.026 -2.131 -1.676 -0.433 0.215 RESID 69 (E): -1.224 -0.507 -0.130 -0.467 -0.933 -1.397 RESID 70 (N): -5.892 -1.260 -0.534 -0.064 -1.307 -1.603 RESID 71 (P): ----- -0.451 -1.422 0.305 -1.850 ----- RESID 72 (K): -0.606 -0.695 -0.488 -0.129 0.629 -0.383 RESID 73 (K): -1.008 -0.428 -1.124 -0.166 -0.036 -0.851 RESID 74 (Y): -1.858 0.007 0.517 -0.816 -0.527 -0.733 RESID 75 (I): -0.274 -0.474 6.440 -0.222 -2.722 -0.087 RESID 76 (P): ----- -0.126 1.231 -0.064 -0.951 ----- RESID 77 (G): 1.923 ----- 0.161 0.017 ----- 0.270 RESID 78 (T): 1.101 -0.095 -2.011 -0.944 -1.652 0.398 RESID 79 (K): ----- -0.085 -0.816 -0.801 -0.468 ----- RESID 80 (M): 2.069 -1.408 -3.321 -0.403 -4.868 -0.812 RESID 81 (I): 1.838 -0.786 -2.134 -1.185 -1.287 -0.786 RESID 82 (F): -5.693 -0.441 -0.387 -0.750 -1.675 -1.540 RESID 83 (V): 0.416 -0.705 -1.677 0.249 -0.656 -0.270 RESID 84 (G): ----- ----- -0.841 -1.832 ----- ----- RESID 85 (I): -0.249 -0.335 -1.487 -0.812 -1.099 -0.277 RESID 86 (K): 0.752 -0.347 2.514 1.634 -0.011 -0.250 RESID 87 (K): 1.019 -0.458 1.677 1.753 -1.192 0.676 RESID 88 (K): 3.899 -0.450 -0.659 1.351 -0.150 0.091 RESID 89 (E): -0.041 -0.180 -0.427 0.802 0.058 0.537 RESID 90 (E): -3.312 0.059 -0.094 -0.555 0.224 -1.310 RESID 91 (R): -1.578 -0.285 -0.869 2.162 1.299 -0.315 RESID 92 (A): 0.009 -0.196 2.264 0.615 -0.865 0.361 RESID 93 (D): 1.753 -0.405 -0.414 0.981 -1.823 0.385 RESID 94 (L): -2.065 -0.049 -0.454 0.194 -0.519 0.520 RESID 95 (I): 2.083 -0.036 -1.091 0.835 0.108 0.393 RESID 96 (A): 0.585 0.057 1.422 -0.005 -1.062 0.755 RESID 97 (Y): -1.970 0.120 -1.169 1.525 -1.188 -0.034 RESID 98 (L): 0.652 -0.023 0.029 -0.114 0.213 0.655 RESID 99 (K): 5.196 -1.326 -2.288 0.325 0.042 1.046 RESID 100 (K): -2.128 -0.139 0.822 -0.307 0.563 -0.769 RESID 101 (A): 2.126 -0.689 2.400 0.972 -1.747 0.521 RESID 102 (T): -5.169 0.068 -1.163 0.045 -0.743 -0.203 RESID 103 (N): -0.592 -0.001 -1.619 -1.075 2.454 -1.127 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 87 Average Difference: 0.372 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.634 ppm Count: 111 Average Difference: 0.300 +/- 0.561 ppm DATA CS_STAT_INFO C RMS: 1.480 ppm Count: 96 Average Difference: 0.120 +/- 1.483 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 99 Average Difference: 0.183 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 1.724 ppm Count: 87 Average Difference: 0.200 +/- 1.722 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 88 Average Difference: 0.014 +/- 0.696 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.691 124.691 120.030 4.661 RESID 2 (D): HA 4.775 4.775 4.931 -0.156 RESID 2 (D): C 175.662 175.662 175.872 -0.210 RESID 2 (D): CA 52.772 52.772 52.559 0.214 RESID 2 (D): CB 42.313 42.313 42.776 -0.463 RESID 2 (D): H 9.541 9.541 8.639 0.902 RESID 3 (V): N 123.739 123.739 118.877 4.862 RESID 3 (V): HA 3.550 3.550 3.922 -0.372 RESID 3 (V): C 177.302 177.302 177.746 -0.444 RESID 3 (V): CA 65.946 65.946 65.722 0.224 RESID 3 (V): CB 31.965 31.965 31.890 0.075 RESID 3 (V): H 8.569 8.569 8.345 0.224 RESID 4 (E): N 120.310 120.310 120.071 0.239 RESID 4 (E): HA 4.008 4.008 3.909 0.099 RESID 4 (E): C 180.515 180.515 179.258 1.257 RESID 4 (E): CA 58.963 58.963 59.792 -0.829 RESID 4 (E): CB 28.479 28.479 29.282 -0.803 RESID 4 (E): H 8.083 8.083 7.977 0.106 RESID 5 (K): N 121.058 121.058 118.158 2.900 RESID 5 (K): HA 3.899 3.899 4.087 -0.188 RESID 5 (K): C 180.515 180.515 179.206 1.309 RESID 5 (K): CA 59.459 59.459 58.621 0.838 RESID 5 (K): CB 32.454 32.454 32.288 0.165 RESID 5 (K): H 8.096 8.096 8.253 -0.157 RESID 6 (G): N 107.193 107.193 107.184 0.009 RESID 6 (G): C 174.012 174.012 175.855 -1.843 RESID 6 (G): CA 46.479 46.479 46.531 -0.052 RESID 6 (G): H 8.709 8.709 8.042 0.667 RESID 7 (K): N 124.124 124.124 121.926 2.198 RESID 7 (K): HA 2.160 2.160 3.227 -1.067 RESID 7 (K): C 177.457 177.457 178.555 -1.098 RESID 7 (K): CA 59.052 59.052 59.779 -0.727 RESID 7 (K): CB 32.105 32.105 31.891 0.214 RESID 7 (K): H 8.039 8.039 8.111 -0.072 RESID 8 (K): N 116.732 116.732 117.350 -0.618 RESID 8 (K): HA 3.815 3.815 4.111 -0.296 RESID 8 (K): C 179.228 179.228 179.102 0.126 RESID 8 (K): CA 59.322 59.322 58.117 1.205 RESID 8 (K): CB 31.815 31.815 31.725 0.090 RESID 8 (K): H 6.958 6.958 7.447 -0.489 RESID 9 (I): N 119.269 119.269 120.367 -1.098 RESID 9 (I): HA 3.719 3.719 4.000 -0.281 RESID 9 (I): C 177.006 177.006 177.570 -0.564 RESID 9 (I): CA 65.105 65.105 61.966 3.139 RESID 9 (I): CB 37.562 37.562 37.170 0.392 RESID 9 (I): H 7.681 7.681 7.521 0.160 RESID 10 (F): N 120.908 120.908 122.192 -1.284 RESID 10 (F): HA 3.973 3.973 4.376 -0.403 RESID 10 (F): C 178.820 178.820 178.609 0.211 RESID 10 (F): CA 62.164 62.164 61.829 0.335 RESID 10 (F): CB 39.377 39.377 39.456 -0.079 RESID 10 (F): H 8.635 8.635 8.153 0.482 RESID 11 (I): N 121.053 121.053 118.897 2.156 RESID 11 (I): HA 3.316 3.316 3.786 -0.470 RESID 11 (I): C 178.867 178.867 177.038 1.829 RESID 11 (I): CA 65.622 65.622 64.675 0.947 RESID 11 (I): CB 37.617 37.617 37.992 -0.375 RESID 11 (I): H 8.834 8.834 8.717 0.117 RESID 12 (M): N 117.328 117.328 117.293 0.035 RESID 12 (M): HA 4.219 4.219 4.398 -0.179 RESID 12 (M): C 177.972 177.972 177.429 0.543 RESID 12 (M): CA 58.560 58.560 57.446 1.115 RESID 12 (M): CB 33.675 33.675 33.240 0.435 RESID 12 (M): H 8.047 8.047 7.489 0.558 RESID 13 (K): N 113.452 113.452 116.501 -3.049 RESID 13 (K): HA 4.935 4.935 4.539 0.396 RESID 13 (K): C 177.353 177.353 176.885 0.468 RESID 13 (K): CA 57.260 57.260 57.490 -0.230 RESID 13 (K): CB 35.199 35.199 34.517 0.682 RESID 13 (K): H 9.016 9.016 8.426 0.590 RESID 14 (C): N 115.390 115.390 117.305 -1.915 RESID 14 (C): HA 5.296 5.296 4.558 0.738 RESID 14 (C): C 177.723 177.723 175.793 1.930 RESID 14 (C): CA 54.119 54.119 59.700 -5.581 RESID 14 (C): CB 36.784 36.784 28.709 8.075 RESID 14 (C): H 8.130 8.130 7.834 0.296 RESID 15 (S): N 114.347 114.347 117.193 -2.846 RESID 15 (S): HA 3.768 3.768 4.310 -0.542 RESID 15 (S): C 174.272 174.272 176.052 -1.780 RESID 15 (S): CA 60.587 60.587 61.051 -0.464 RESID 15 (S): CB 62.483 62.483 62.978 -0.495 RESID 15 (S): H 7.297 7.297 8.068 -0.771 RESID 16 (Q): N 120.608 120.608 118.104 2.504 RESID 16 (Q): HA 3.909 3.909 4.157 -0.248 RESID 16 (Q): C 176.559 176.559 176.453 0.106 RESID 16 (Q): CA 57.938 57.938 57.507 0.431 RESID 16 (Q): CB 27.900 27.900 27.856 0.044 RESID 16 (Q): H 8.879 8.879 8.534 0.345 RESID 17 (C): N 112.857 112.857 115.125 -2.268 RESID 17 (C): HA 4.084 4.084 4.458 -0.374 RESID 17 (C): C 171.419 171.419 174.068 -2.649 RESID 17 (C): CA 53.967 53.967 59.599 -5.632 RESID 17 (C): CB 38.172 38.172 30.197 7.975 RESID 17 (C): H 6.805 6.805 7.850 -1.045 RESID 18 (H): N 113.603 113.603 119.644 -6.041 RESID 18 (H): HA 3.622 3.622 5.167 -1.545 RESID 18 (H): CA 53.514 53.514 55.729 -2.215 RESID 18 (H): CB 31.916 31.916 32.266 -0.350 RESID 18 (H): H 6.223 6.223 8.511 -2.288 RESID 19 (T): N 109.280 109.280 110.098 -0.818 RESID 19 (T): HA 4.413 4.413 5.181 -0.768 RESID 19 (T): C 174.026 174.026 174.633 -0.607 RESID 19 (T): CA 58.557 58.557 61.249 -2.692 RESID 19 (T): CB 71.176 71.176 71.206 -0.030 RESID 19 (T): H 7.636 7.636 8.458 -0.822 RESID 20 (V): N 110.620 110.620 118.532 -7.912 RESID 20 (V): HA 3.765 3.765 4.625 -0.860 RESID 20 (V): C 173.470 173.470 175.429 -1.959 RESID 20 (V): CA 60.794 60.794 61.719 -0.925 RESID 20 (V): CB 33.427 33.427 31.366 2.061 RESID 20 (V): H 7.675 7.675 8.776 -1.101 RESID 21 (E): HA 4.134 4.134 4.186 -0.052 RESID 21 (E): C 177.538 177.538 175.909 1.629 RESID 21 (E): CA 56.452 56.452 56.653 -0.201 RESID 21 (E): CB 29.646 29.646 30.531 -0.885 RESID 22 (K): N 126.123 126.123 124.746 1.377 RESID 22 (K): HA 3.052 3.052 3.903 -0.851 RESID 22 (K): C 177.538 177.538 178.343 -0.805 RESID 22 (K): CA 57.749 57.749 57.818 -0.069 RESID 22 (K): CB 30.941 30.941 32.344 -1.403 RESID 22 (K): H 8.717 8.717 8.552 0.165 RESID 23 (G): N 117.177 117.177 110.990 6.187 RESID 23 (G): C 174.531 174.531 174.384 0.147 RESID 23 (G): CA 44.906 44.906 44.772 0.134 RESID 23 (G): H 9.078 9.078 8.727 0.351 RESID 24 (G): N 107.042 107.042 109.611 -2.569 RESID 24 (G): C 172.234 172.234 173.548 -1.314 RESID 24 (G): CA 44.146 44.146 44.880 -0.734 RESID 24 (G): H 7.730 7.730 7.689 0.041 RESID 25 (K): N 118.452 118.452 123.159 -4.707 RESID 25 (K): HA 3.833 3.833 4.739 -0.906 RESID 25 (K): C 178.209 178.209 175.354 2.855 RESID 25 (K): CA 55.712 55.712 55.366 0.346 RESID 25 (K): CB 32.861 32.861 35.886 -3.025 RESID 25 (K): H 8.222 8.222 8.528 -0.306 RESID 26 (H): N 122.465 122.465 124.896 -2.431 RESID 26 (H): HA 4.192 4.192 4.711 -0.519 RESID 26 (H): C 175.081 175.081 174.921 0.160 RESID 26 (H): CA 55.813 55.813 56.512 -0.699 RESID 26 (H): CB 30.173 30.173 30.646 -0.473 RESID 26 (H): H 8.545 8.545 8.678 -0.133 RESID 27 (K): N 126.571 126.571 123.844 2.727 RESID 27 (K): HA 4.370 4.370 3.996 0.374 RESID 27 (K): C 175.781 175.781 175.987 -0.206 RESID 27 (K): CA 55.066 55.066 55.148 -0.082 RESID 27 (K): CB 30.731 30.731 33.279 -2.548 RESID 27 (K): H 7.439 7.439 7.557 -0.118 RESID 28 (T): HA 4.017 4.017 4.063 -0.046 RESID 28 (T): C 174.931 174.931 175.060 -0.129 RESID 28 (T): CA 67.083 67.083 65.290 1.793 RESID 28 (T): CB 69.766 69.766 68.685 1.081 RESID 29 (G): N 106.150 106.150 106.638 -0.488 RESID 29 (G): C 169.328 169.328 171.533 -2.205 RESID 29 (G): CA 40.882 40.882 43.002 -2.119 RESID 29 (G): H 7.548 7.548 7.195 0.353 RESID 30 (P): HA 3.590 3.590 4.782 -1.192 RESID 30 (P): CA 60.269 60.269 61.734 -1.465 RESID 30 (P): CB 31.020 31.020 33.607 -2.587 RESID 31 (N): HA 4.023 4.023 4.579 -0.556 RESID 31 (N): C 176.303 176.303 177.326 -1.023 RESID 31 (N): CA 54.344 54.344 55.827 -1.483 RESID 31 (N): CB 39.785 39.785 38.824 0.961 RESID 31 (N): H 10.198 10.198 8.726 1.472 RESID 32 (L): N 121.653 121.653 114.219 7.434 RESID 32 (L): HA 3.867 3.867 3.872 -0.005 RESID 32 (L): C 174.533 174.533 174.983 -0.450 RESID 32 (L): CA 53.287 53.287 55.433 -2.146 RESID 32 (L): CB 42.520 42.520 41.120 1.400 RESID 32 (L): H 7.889 7.889 8.049 -0.160 RESID 33 (H): N 119.860 119.860 118.104 1.756 RESID 33 (H): HA 3.707 3.707 4.326 -0.619 RESID 33 (H): C 176.992 176.992 176.029 0.963 RESID 33 (H): CA 60.491 60.491 57.516 2.975 RESID 33 (H): CB 28.223 28.223 29.994 -1.771 RESID 33 (H): H 7.445 7.445 7.875 -0.430 RESID 34 (G): N 114.645 114.645 115.367 -0.722 RESID 34 (G): C 174.473 174.473 174.010 0.463 RESID 34 (G): CA 45.713 45.713 45.857 -0.144 RESID 34 (G): H 8.763 8.763 8.312 0.451 RESID 35 (L): N 117.774 117.774 119.858 -2.084 RESID 35 (L): HA 3.527 3.527 4.096 -0.569 RESID 35 (L): C 176.507 176.507 176.829 -0.322 RESID 35 (L): CA 57.459 57.459 57.374 0.085 RESID 35 (L): CB 43.808 43.808 42.458 1.350 RESID 35 (L): H 7.010 7.010 7.417 -0.407 RESID 36 (F): N 113.600 113.600 117.417 -3.817 RESID 36 (F): HA 3.848 3.848 4.691 -0.843 RESID 36 (F): C 176.553 176.553 176.594 -0.041 RESID 36 (F): CA 59.702 59.702 59.609 0.093 RESID 36 (F): CB 36.223 36.223 37.718 -1.496 RESID 36 (F): H 8.694 8.694 8.263 0.431 RESID 37 (G): N 112.857 112.857 112.557 0.300 RESID 37 (G): C 173.382 173.382 173.682 -0.300 RESID 37 (G): CA 44.455 44.455 44.584 -0.129 RESID 37 (G): H 8.839 8.839 8.287 0.552 RESID 38 (R): N 124.035 124.035 121.293 2.742 RESID 38 (R): HA 4.449 4.449 4.586 -0.137 RESID 38 (R): C 174.415 174.415 175.089 -0.674 RESID 38 (R): CA 55.764 55.764 55.334 0.430 RESID 38 (R): CB 32.411 32.411 31.576 0.834 RESID 38 (R): H 8.215 8.215 7.983 0.232 RESID 39 (K): N 123.290 123.290 121.993 1.297 RESID 39 (K): HA 4.847 4.847 4.370 0.477 RESID 39 (K): C 172.219 172.219 175.884 -3.665 RESID 39 (K): CA 55.199 55.199 55.705 -0.506 RESID 39 (K): CB 33.682 33.682 33.982 -0.300 RESID 39 (K): H 8.147 8.147 8.424 -0.277 RESID 40 (T): N 113.158 113.158 113.956 -0.798 RESID 40 (T): HA 4.463 4.463 4.583 -0.120 RESID 40 (T): C 175.638 175.638 174.082 1.556 RESID 40 (T): CA 61.920 61.920 60.825 1.095 RESID 40 (T): CB 68.539 68.539 72.290 -3.751 RESID 40 (T): H 7.804 7.804 8.314 -0.510 RESID 41 (G): N 111.811 111.811 108.777 3.034 RESID 41 (G): C 174.720 174.720 174.469 0.251 RESID 41 (G): CA 46.409 46.409 45.699 0.710 RESID 41 (G): H 9.040 9.040 8.718 0.322 RESID 42 (Q): N 117.180 117.180 119.591 -2.411 RESID 42 (Q): HA 4.354 4.354 4.549 -0.195 RESID 42 (Q): C 175.152 175.152 174.645 0.507 RESID 42 (Q): CA 54.615 54.615 55.475 -0.860 RESID 42 (Q): CB 28.977 28.977 31.083 -2.106 RESID 42 (Q): H 8.084 8.084 8.312 -0.228 RESID 43 (A): N 125.825 125.825 123.520 2.305 RESID 43 (A): HA 4.536 4.536 4.944 -0.408 RESID 43 (A): C 175.308 175.308 175.101 0.207 RESID 43 (A): CA 49.991 49.991 49.771 0.220 RESID 43 (A): CB 18.488 18.488 20.277 -1.789 RESID 43 (A): H 8.063 8.063 7.610 0.453 RESID 44 (P): HA 4.356 4.356 4.290 0.066 RESID 44 (P): C 178.294 178.294 178.484 -0.190 RESID 44 (P): CA 63.456 63.456 65.127 -1.671 RESID 44 (P): CB 31.514 31.514 31.992 -0.478 RESID 45 (G): N 112.024 112.024 105.908 6.116 RESID 45 (G): C 173.301 173.301 174.140 -0.839 RESID 45 (G): CA 45.350 45.350 45.386 -0.036 RESID 45 (G): H 8.831 8.831 8.277 0.554 RESID 46 (Y): N 120.307 120.307 119.334 0.973 RESID 46 (Y): HA 4.192 4.192 4.829 -0.637 RESID 46 (Y): C 174.910 174.910 174.543 0.367 RESID 46 (Y): CA 57.515 57.515 56.073 1.442 RESID 46 (Y): CB 39.539 39.539 37.748 1.791 RESID 46 (Y): H 7.661 7.661 7.621 0.040 RESID 50 (A): N 125.381 125.381 127.607 -2.226 RESID 50 (A): HA 4.166 4.166 4.689 -0.523 RESID 50 (A): C 178.430 178.430 178.733 -0.303 RESID 50 (A): CA 53.813 53.813 53.003 0.810 RESID 50 (A): CB 17.942 17.942 19.102 -1.160 RESID 50 (A): H 8.507 8.507 8.534 -0.027 RESID 51 (A): HA 3.993 3.993 4.031 -0.038 RESID 51 (A): C 178.634 178.634 179.604 -0.970 RESID 51 (A): CA 53.932 53.932 54.619 -0.687 RESID 51 (A): CB 18.249 18.249 18.391 -0.142 RESID 52 (N): N 117.178 117.178 115.540 1.638 RESID 52 (N): HA 4.329 4.329 4.464 -0.135 RESID 52 (N): C 176.255 176.255 176.829 -0.574 RESID 52 (N): CA 55.769 55.769 56.134 -0.365 RESID 52 (N): CB 39.253 39.253 38.548 0.705 RESID 52 (N): H 8.286 8.286 7.937 0.349 RESID 53 (K): N 120.164 120.164 116.196 3.968 RESID 53 (K): HA 3.728 3.728 4.152 -0.424 RESID 53 (K): C 177.676 177.676 175.800 1.876 RESID 53 (K): CA 58.402 58.402 57.097 1.304 RESID 53 (K): CB 32.296 32.296 31.517 0.779 RESID 53 (K): H 8.152 8.152 7.469 0.683 RESID 54 (N): N 116.286 116.286 117.643 -1.357 RESID 54 (N): HA 4.389 4.389 4.729 -0.340 RESID 54 (N): C 175.501 175.501 176.110 -0.609 RESID 54 (N): CA 53.488 53.488 54.409 -0.921 RESID 54 (N): CB 38.101 38.101 40.925 -2.824 RESID 54 (N): H 8.553 8.553 7.710 0.843 RESID 55 (K): N 121.354 121.354 119.385 1.969 RESID 55 (K): HA 4.032 4.032 4.259 -0.227 RESID 55 (K): C 177.422 177.422 177.062 0.360 RESID 55 (K): CA 56.818 56.818 56.688 0.131 RESID 55 (K): CB 31.536 31.536 32.779 -1.243 RESID 55 (K): H 7.634 7.634 8.198 -0.564 RESID 56 (G): CA 46.052 46.052 43.719 2.333 RESID 57 (I): HA 4.042 4.042 4.363 -0.321 RESID 57 (I): C 173.923 173.923 175.919 -1.996 RESID 57 (I): CA 58.621 58.621 59.053 -0.432 RESID 57 (I): CB 38.366 38.366 41.296 -2.930 RESID 58 (I): N 121.053 121.053 123.714 -2.661 RESID 58 (I): HA 4.082 4.082 3.554 0.528 RESID 58 (I): C 177.495 177.495 176.153 1.342 RESID 58 (I): CA 58.867 58.867 61.786 -2.919 RESID 58 (I): CB 38.504 38.504 38.745 -0.241 RESID 58 (I): H 7.988 7.988 8.069 -0.081 RESID 59 (W): N 130.896 130.896 128.425 2.471 RESID 59 (W): HA 4.829 4.829 4.247 0.582 RESID 59 (W): C 175.793 175.793 175.852 -0.059 RESID 59 (W): CA 57.229 57.229 57.127 0.102 RESID 59 (W): CB 29.908 29.908 28.966 0.942 RESID 59 (W): H 8.931 8.931 7.832 1.099 RESID 60 (G): N 111.218 111.218 110.362 0.856 RESID 60 (G): C 171.636 171.636 173.228 -1.592 RESID 60 (G): CA 44.214 44.214 45.348 -1.134 RESID 60 (G): H 7.839 7.839 8.313 -0.474 RESID 61 (E): N 120.606 120.606 118.728 1.878 RESID 61 (E): HA 3.858 3.858 4.128 -0.270 RESID 61 (E): C 177.011 177.011 177.927 -0.916 RESID 61 (E): CA 62.088 62.088 59.495 2.594 RESID 61 (E): CB 29.364 29.364 29.798 -0.434 RESID 61 (E): H 9.619 9.619 9.022 0.597 RESID 62 (D): N 114.943 114.943 117.589 -2.646 RESID 62 (D): HA 4.334 4.334 4.582 -0.248 RESID 62 (D): C 179.228 179.228 177.271 1.957 RESID 62 (D): CA 57.208 57.208 56.937 0.271 RESID 62 (D): CB 39.477 39.477 40.815 -1.338 RESID 62 (D): H 8.396 8.396 8.691 -0.295 RESID 63 (T): N 112.857 112.857 112.597 0.260 RESID 63 (T): HA 4.116 4.116 4.609 -0.493 RESID 63 (T): C 177.971 177.971 176.228 1.743 RESID 63 (T): CA 63.601 63.601 64.009 -0.408 RESID 63 (T): CB 68.918 68.918 69.682 -0.764 RESID 63 (T): H 8.246 8.246 7.416 0.830 RESID 64 (L): N 121.355 121.355 122.855 -1.500 RESID 64 (L): HA 4.233 4.233 4.161 0.072 RESID 64 (L): C 178.628 178.628 178.610 0.018 RESID 64 (L): CA 58.314 58.314 58.111 0.203 RESID 64 (L): CB 42.355 42.355 41.492 0.863 RESID 64 (L): H 8.809 8.809 8.404 0.405 RESID 65 (M): N 118.519 118.519 118.386 0.133 RESID 65 (M): HA 3.896 3.896 4.089 -0.193 RESID 65 (M): C 177.782 177.782 177.587 0.195 RESID 65 (M): CA 57.910 57.910 59.241 -1.331 RESID 65 (M): CB 31.019 31.019 32.525 -1.506 RESID 65 (M): H 7.934 7.934 7.807 0.127 RESID 66 (E): N 117.027 117.027 117.929 -0.902 RESID 66 (E): HA 3.958 3.958 4.006 -0.048 RESID 66 (E): C 178.928 178.928 178.569 0.359 RESID 66 (E): CA 58.103 58.103 57.952 0.151 RESID 66 (E): CB 29.676 29.676 29.021 0.655 RESID 66 (E): H 6.795 6.795 7.701 -0.906 RESID 67 (Y): N 120.608 120.608 122.291 -1.683 RESID 67 (Y): HA 3.501 3.501 4.195 -0.694 RESID 67 (Y): C 176.312 176.312 177.464 -1.152 RESID 67 (Y): CA 59.911 59.911 61.607 -1.696 RESID 67 (Y): CB 40.118 40.118 39.014 1.104 RESID 67 (Y): H 8.170 8.170 7.692 0.478 RESID 68 (L): N 109.278 109.278 117.396 -8.118 RESID 68 (L): HA 2.986 2.986 3.946 -0.960 RESID 68 (L): C 176.652 176.652 178.635 -1.983 RESID 68 (L): CA 55.211 55.211 56.863 -1.652 RESID 68 (L): CB 41.188 41.188 41.405 -0.217 RESID 68 (L): H 8.108 8.108 8.631 -0.523 RESID 69 (E): N 119.118 119.118 120.016 -0.898 RESID 69 (E): HA 3.860 3.860 4.269 -0.409 RESID 69 (E): C 176.033 176.033 176.215 -0.182 RESID 69 (E): CA 58.526 58.526 58.988 -0.462 RESID 69 (E): CB 29.549 29.549 30.504 -0.955 RESID 69 (E): H 6.783 6.783 7.993 -1.210 RESID 70 (N): N 105.553 105.553 112.227 -6.674 RESID 70 (N): HA 4.131 4.131 5.378 -1.247 RESID 70 (N): C 172.247 172.247 172.717 -0.470 RESID 70 (N): CA 51.365 51.365 51.340 0.025 RESID 70 (N): CB 36.797 36.797 38.608 -1.811 RESID 70 (N): H 6.092 6.092 7.697 -1.605 RESID 71 (P): HA 3.517 3.517 4.158 -0.641 RESID 71 (P): C 176.414 176.414 178.016 -1.602 RESID 71 (P): CA 65.672 65.672 65.056 0.616 RESID 71 (P): CB 29.935 29.935 31.696 -1.761 RESID 72 (K): N 113.454 113.454 115.510 -2.056 RESID 72 (K): HA 3.715 3.715 4.293 -0.578 RESID 72 (K): C 177.234 177.234 178.498 -1.264 RESID 72 (K): CA 57.046 57.046 58.342 -1.296 RESID 72 (K): CB 31.565 31.565 30.759 0.806 RESID 72 (K): H 7.457 7.457 8.652 -1.195 RESID 73 (K): N 118.522 118.522 119.355 -0.833 RESID 73 (K): HA 3.790 3.790 4.182 -0.392 RESID 73 (K): C 176.890 176.890 178.629 -1.739 RESID 73 (K): CA 57.407 57.407 58.731 -1.324 RESID 73 (K): CB 32.899 32.899 32.624 0.274 RESID 73 (K): H 6.855 6.855 7.434 -0.579 RESID 74 (Y): N 118.674 118.674 119.906 -1.232 RESID 74 (Y): HA 4.231 4.231 4.360 -0.129 RESID 74 (Y): C 175.794 175.794 175.608 0.186 RESID 74 (Y): CA 60.721 60.721 60.993 -0.272 RESID 74 (Y): CB 39.536 39.536 40.044 -0.508 RESID 74 (Y): H 7.219 7.219 7.660 -0.441 RESID 75 (I): N 114.346 114.346 117.972 -3.626 RESID 75 (I): HA 4.067 4.067 4.452 -0.385 RESID 75 (I): C 179.773 179.773 173.920 5.853 RESID 75 (I): CA 58.474 58.474 58.318 0.156 RESID 75 (I): CB 37.615 37.615 40.368 -2.753 RESID 75 (I): H 8.189 8.189 8.063 0.126 RESID 76 (P): HA 4.477 4.477 4.919 -0.442 RESID 76 (P): C 178.583 178.583 176.495 2.088 RESID 76 (P): CA 64.021 64.021 62.596 1.425 RESID 76 (P): CB 31.137 31.137 30.141 0.996 RESID 77 (G): N 108.831 108.831 109.969 -1.138 RESID 77 (G): C 174.866 174.866 173.752 1.114 RESID 77 (G): CA 44.314 44.314 45.730 -1.416 RESID 77 (G): H 8.563 8.563 8.145 0.418 RESID 78 (T): N 115.541 115.541 112.188 3.353 RESID 78 (T): HA 4.226 4.226 4.638 -0.412 RESID 78 (T): C 173.114 173.114 175.085 -1.971 RESID 78 (T): CA 61.759 61.759 61.011 0.748 RESID 78 (T): CB 67.910 67.910 70.599 -2.689 RESID 78 (T): H 7.922 7.922 7.705 0.217 RESID 79 (K): HA 4.381 4.381 4.494 -0.113 RESID 79 (K): C 175.845 175.845 176.046 -0.201 RESID 79 (K): CA 55.526 55.526 56.409 -0.883 RESID 79 (K): CB 32.303 32.303 32.979 -0.676 RESID 80 (M): N 123.515 123.515 121.687 1.828 RESID 80 (M): HA 2.934 2.934 4.448 -1.514 RESID 80 (M): C 171.833 171.833 175.023 -3.190 RESID 80 (M): CA 55.863 55.863 55.670 0.193 RESID 80 (M): CB 27.552 27.552 32.153 -4.601 RESID 80 (M): H 7.384 7.384 8.004 -0.620 RESID 81 (I): N 130.146 130.146 127.997 2.149 RESID 81 (I): HA 3.485 3.485 4.144 -0.659 RESID 81 (I): C 173.220 173.220 175.577 -2.357 RESID 81 (I): CA 59.285 59.285 61.186 -1.901 RESID 81 (I): CB 34.612 34.612 35.736 -1.125 RESID 81 (I): H 7.856 7.856 8.337 -0.481 RESID 82 (F): N 123.143 123.143 128.792 -5.649 RESID 82 (F): HA 4.327 4.327 4.792 -0.465 RESID 82 (F): C 174.333 174.333 173.838 0.495 RESID 82 (F): CA 56.578 56.578 57.197 -0.619 RESID 82 (F): CB 40.644 40.644 42.693 -2.049 RESID 82 (F): H 6.529 6.529 8.061 -1.532 RESID 83 (V): N 125.079 125.079 124.011 1.068 RESID 83 (V): HA 3.286 3.286 4.044 -0.758 RESID 83 (V): C 174.444 174.444 176.150 -1.706 RESID 83 (V): CA 64.273 64.273 63.303 0.971 RESID 83 (V): CB 31.352 31.352 32.146 -0.794 RESID 83 (V): H 7.739 7.739 7.985 -0.246 RESID 84 (G): C 172.113 172.113 172.943 -0.830 RESID 84 (G): CA 42.836 42.836 44.583 -1.747 RESID 85 (I): N 120.758 120.758 121.317 -0.559 RESID 85 (I): HA 4.136 4.136 4.509 -0.373 RESID 85 (I): C 175.103 175.103 175.462 -0.359 RESID 85 (I): CA 59.390 59.390 60.584 -1.194 RESID 85 (I): CB 39.528 39.528 39.038 0.490 RESID 85 (I): H 8.327 8.327 8.639 -0.312 RESID 86 (K): N 127.466 127.466 127.527 -0.061 RESID 86 (K): HA 3.972 3.972 4.161 -0.189 RESID 86 (K): C 178.442 178.442 176.767 1.675 RESID 86 (K): CA 58.619 58.619 57.866 0.753 RESID 86 (K): CB 32.343 32.343 32.781 -0.438 RESID 86 (K): H 8.518 8.518 8.677 -0.159 RESID 87 (K): N 120.309 120.309 121.025 -0.716 RESID 87 (K): HA 4.247 4.247 4.329 -0.082 RESID 87 (K): C 177.569 177.569 177.167 0.402 RESID 87 (K): CA 56.865 56.865 55.389 1.476 RESID 87 (K): CB 32.531 32.531 32.507 0.024 RESID 87 (K): H 8.368 8.368 8.173 0.195 RESID 88 (K): N 129.999 129.999 127.611 2.388 RESID 88 (K): HA 3.562 3.562 3.871 -0.309 RESID 88 (K): C 177.664 177.664 178.364 -0.700 RESID 88 (K): CA 60.314 60.314 60.280 0.034 RESID 88 (K): CB 32.083 32.083 32.552 -0.469 RESID 88 (K): H 9.151 9.151 9.048 0.103 RESID 89 (E): N 117.925 117.925 119.042 -1.117 RESID 89 (E): HA 3.899 3.899 4.087 -0.188 RESID 89 (E): C 177.911 177.911 178.503 -0.592 RESID 89 (E): CA 59.760 59.760 59.883 -0.123 RESID 89 (E): CB 28.814 28.814 29.220 -0.406 RESID 89 (E): H 9.462 9.462 8.784 0.678 RESID 90 (E): N 116.437 116.437 118.864 -2.427 RESID 90 (E): HA 4.198 4.198 4.025 0.173 RESID 90 (E): C 178.730 178.730 179.390 -0.660 RESID 90 (E): CA 58.277 58.277 59.557 -1.280 RESID 90 (E): CB 29.990 29.990 29.371 0.619 RESID 90 (E): H 6.347 6.347 8.513 -2.166 RESID 91 (R): N 117.405 117.405 118.497 -1.092 RESID 91 (R): HA 3.740 3.740 3.928 -0.188 RESID 91 (R): C 177.430 177.430 178.572 -1.142 RESID 91 (R): CA 61.182 61.182 59.944 1.238 RESID 91 (R): CB 31.106 31.106 30.170 0.936 RESID 91 (R): H 7.423 7.423 8.387 -0.964 RESID 92 (A): N 120.161 120.161 121.933 -1.772 RESID 92 (A): HA 3.970 3.970 4.178 -0.208 RESID 92 (A): C 181.044 181.044 179.755 1.289 RESID 92 (A): CA 55.281 55.281 55.005 0.276 RESID 92 (A): CB 17.539 17.539 18.145 -0.606 RESID 92 (A): H 8.668 8.668 7.902 0.766 RESID 93 (D): N 122.101 122.101 120.545 1.556 RESID 93 (D): HA 4.208 4.208 4.479 -0.271 RESID 93 (D): C 177.634 177.634 178.546 -0.912 RESID 93 (D): CA 58.147 58.147 58.236 -0.089 RESID 93 (D): CB 39.552 39.552 40.765 -1.213 RESID 93 (D): H 8.153 8.153 8.229 -0.076 RESID 94 (L): N 121.208 121.208 121.828 -0.620 RESID 94 (L): HA 4.205 4.205 4.154 0.051 RESID 94 (L): C 178.395 178.395 178.985 -0.590 RESID 94 (L): CA 58.295 58.295 58.133 0.162 RESID 94 (L): CB 41.711 41.711 42.272 -0.561 RESID 94 (L): H 8.183 8.183 8.283 -0.100 RESID 95 (I): N 120.159 120.159 118.497 1.662 RESID 95 (I): HA 3.609 3.609 3.640 -0.031 RESID 95 (I): C 176.351 176.351 177.636 -1.285 RESID 95 (I): CA 66.222 66.222 65.351 0.871 RESID 95 (I): CB 37.668 37.668 37.646 0.022 RESID 95 (I): H 8.974 8.974 8.257 0.717 RESID 96 (A): N 123.001 123.001 123.058 -0.057 RESID 96 (A): HA 4.026 4.026 3.912 0.114 RESID 96 (A): C 180.700 180.700 179.222 1.478 RESID 96 (A): CA 54.933 54.933 55.054 -0.121 RESID 96 (A): CB 16.970 16.970 18.220 -1.250 RESID 96 (A): H 7.974 7.974 7.889 0.085 RESID 97 (Y): N 118.224 118.224 120.018 -1.794 RESID 97 (Y): HA 4.197 4.197 4.068 0.129 RESID 97 (Y): C 176.278 176.278 177.367 -1.089 RESID 97 (Y): CA 61.456 61.456 59.915 1.541 RESID 97 (Y): CB 36.943 36.943 38.205 -1.262 RESID 97 (Y): H 8.089 8.089 8.113 -0.024 RESID 98 (L): N 119.118 119.118 118.724 0.394 RESID 98 (L): HA 3.334 3.334 3.291 0.043 RESID 98 (L): C 179.188 179.188 179.000 0.188 RESID 98 (L): CA 57.650 57.650 57.814 -0.164 RESID 98 (L): CB 41.645 41.645 41.411 0.234 RESID 98 (L): H 8.982 8.982 8.536 0.446 RESID 99 (K): N 123.889 123.889 117.902 5.987 RESID 99 (K): HA 2.549 2.549 3.552 -1.003 RESID 99 (K): C 176.653 176.653 177.609 -0.956 RESID 99 (K): CA 59.190 59.190 58.146 1.044 RESID 99 (K): CB 31.869 31.869 31.821 0.048 RESID 99 (K): H 8.945 8.945 7.815 1.130 RESID 100 (K): N 116.726 116.726 118.723 -1.997 RESID 100 (K): HA 3.976 3.976 4.117 -0.141 RESID 100 (K): C 178.363 178.363 177.235 1.128 RESID 100 (K): CA 57.655 57.655 57.414 0.241 RESID 100 (K): CB 33.175 33.175 32.866 0.309 RESID 100 (K): H 6.724 6.724 7.344 -0.620 RESID 101 (A): N 119.416 119.416 117.695 1.721 RESID 101 (A): HA 3.795 3.795 4.472 -0.677 RESID 101 (A): C 179.576 179.576 178.600 0.976 RESID 101 (A): CA 54.401 54.401 53.175 1.226 RESID 101 (A): CB 18.353 18.353 19.798 -1.445 RESID 101 (A): H 8.539 8.539 7.953 0.586 RESID 102 (T): N 101.974 101.974 108.799 -6.825 RESID 102 (T): HA 4.157 4.157 3.379 0.778 RESID 102 (T): C 172.872 172.872 174.338 -1.466 RESID 102 (T): CA 61.954 61.954 63.346 -1.392 RESID 102 (T): CB 69.403 69.403 69.153 0.251 RESID 102 (T): H 7.810 7.810 7.896 -0.086 RESID 103 (N): N 118.372 118.372 117.304 1.068 RESID 103 (N): HA 4.767 4.767 4.768 -0.001 RESID 103 (N): C 173.663 173.663 175.199 -1.536 RESID 103 (N): CA 52.469 52.469 52.202 0.267 RESID 103 (N): CB 41.376 41.376 38.628 2.748 RESID 103 (N): H 6.968 6.968 7.918 -0.950 N HA C CA CB H RESID 3 (V): 4.862 -0.372 -0.444 0.224 0.075 0.224 RESID 4 (E): 0.239 0.099 1.257 -0.829 -0.803 0.106 RESID 5 (K): 2.900 -0.188 1.309 0.838 0.165 -0.157 RESID 6 (G): 0.009 ----- -1.843 -0.052 ----- 0.667 RESID 7 (K): 2.198 -1.067 -1.098 -0.727 0.214 -0.072 RESID 8 (K): -0.618 -0.296 0.126 1.205 0.090 -0.489 RESID 9 (I): -1.098 -0.281 -0.564 3.139 0.392 0.160 RESID 10 (F): -1.284 -0.403 0.211 0.335 -0.079 0.482 RESID 11 (I): 2.156 -0.470 1.829 0.947 -0.375 0.117 RESID 12 (M): 0.035 -0.179 0.543 1.115 0.435 0.558 RESID 13 (K): -3.049 0.396 0.468 -0.230 0.682 0.590 RESID 14 (C): -1.915 0.738 1.930 -5.581 8.075 0.296 RESID 15 (S): -2.846 -0.542 -1.780 -0.464 -0.495 -0.771 RESID 16 (Q): 2.504 -0.248 0.106 0.431 0.044 0.345 RESID 17 (C): -2.268 -0.374 -2.649 -5.632 7.975 -1.045 RESID 18 (H): -6.041 -1.545 ----- -2.215 -0.350 -2.288 RESID 19 (T): -0.818 -0.768 -0.607 -2.692 -0.030 -0.822 RESID 20 (V): -7.912 -0.860 -1.959 -0.925 2.061 -1.101 RESID 21 (E): ----- -0.052 1.629 -0.201 -0.885 ----- RESID 22 (K): 1.377 -0.851 -0.805 -0.069 -1.403 0.165 RESID 23 (G): 6.187 ----- 0.147 0.134 ----- 0.351 RESID 24 (G): -2.569 ----- -1.314 -0.734 ----- 0.041 RESID 25 (K): -4.707 -0.906 2.855 0.346 -3.025 -0.306 RESID 26 (H): -2.431 -0.519 0.160 -0.699 -0.473 -0.133 RESID 27 (K): 2.727 0.374 -0.206 -0.082 -2.548 -0.118 RESID 28 (T): ----- -0.046 -0.129 1.793 1.081 ----- RESID 29 (G): -0.488 ----- -2.205 -2.119 ----- 0.353 RESID 30 (P): ----- -1.192 ----- -1.465 -2.587 ----- RESID 31 (N): ----- -0.556 -1.023 -1.483 0.961 1.472 RESID 32 (L): 7.434 -0.005 -0.450 -2.146 1.400 -0.160 RESID 33 (H): 1.756 -0.619 0.963 2.975 -1.771 -0.430 RESID 34 (G): -0.722 ----- 0.463 -0.144 ----- 0.451 RESID 35 (L): -2.084 -0.569 -0.322 0.085 1.350 -0.407 RESID 36 (F): -3.817 -0.843 -0.041 0.093 -1.496 0.431 RESID 37 (G): 0.300 ----- -0.300 -0.129 ----- 0.552 RESID 38 (R): 2.742 -0.137 -0.674 0.430 0.834 0.232 RESID 39 (K): 1.297 0.477 -3.665 -0.506 -0.300 -0.277 RESID 40 (T): -0.798 -0.120 1.556 1.095 -3.751 -0.510 RESID 41 (G): 3.034 ----- 0.251 0.710 ----- 0.322 RESID 42 (Q): -2.411 -0.195 0.507 -0.860 -2.106 -0.228 RESID 43 (A): 2.305 -0.408 0.207 0.220 -1.789 0.453 RESID 44 (P): ----- 0.066 -0.190 -1.671 -0.478 ----- RESID 45 (G): 6.116 ----- -0.839 -0.036 ----- 0.554 RESID 46 (Y): 0.973 -0.637 0.367 1.442 1.791 0.040 RESID 50 (A): -2.226 -0.523 -0.303 0.810 -1.160 -0.027 RESID 51 (A): ----- -0.038 -0.970 -0.687 -0.142 ----- RESID 52 (N): 1.638 -0.135 -0.574 -0.365 0.705 0.349 RESID 53 (K): 3.968 -0.424 1.876 1.304 0.779 0.683 RESID 54 (N): -1.357 -0.340 -0.609 -0.921 -2.824 0.843 RESID 55 (K): 1.969 -0.227 0.360 0.131 -1.243 -0.564 RESID 56 (G): ----- ----- ----- 2.333 ----- ----- RESID 57 (I): ----- -0.321 -1.996 -0.432 -2.930 ----- RESID 58 (I): -2.661 0.528 1.342 -2.919 -0.241 -0.081 RESID 59 (W): 2.471 0.582 -0.059 0.102 0.942 1.099 RESID 60 (G): 0.856 ----- -1.592 -1.134 ----- -0.474 RESID 61 (E): 1.878 -0.270 -0.916 2.594 -0.434 0.597 RESID 62 (D): -2.646 -0.248 1.957 0.271 -1.338 -0.295 RESID 63 (T): 0.260 -0.493 1.743 -0.408 -0.764 0.830 RESID 64 (L): -1.500 0.072 0.018 0.203 0.863 0.405 RESID 65 (M): 0.133 -0.193 0.195 -1.331 -1.506 0.127 RESID 66 (E): -0.902 -0.048 0.359 0.151 0.655 -0.906 RESID 67 (Y): -1.683 -0.694 -1.152 -1.696 1.104 0.478 RESID 68 (L): -8.118 -0.960 -1.983 -1.652 -0.217 -0.523 RESID 69 (E): -0.898 -0.409 -0.182 -0.462 -0.955 -1.210 RESID 70 (N): -6.674 -1.247 -0.470 0.025 -1.811 -1.605 RESID 71 (P): ----- -0.641 -1.602 0.616 -1.761 ----- RESID 72 (K): -2.056 -0.578 -1.264 -1.296 0.806 -1.195 RESID 73 (K): -0.833 -0.392 -1.739 -1.324 0.274 -0.579 RESID 74 (Y): -1.232 -0.129 0.186 -0.272 -0.508 -0.441 RESID 75 (I): -3.626 -0.385 5.853 0.156 -2.753 0.126 RESID 76 (P): ----- -0.442 2.088 1.425 0.996 ----- RESID 77 (G): -1.138 ----- 1.114 -1.416 ----- 0.418 RESID 78 (T): 3.353 -0.412 -1.971 0.748 -2.689 0.217 RESID 79 (K): ----- -0.113 -0.201 -0.883 -0.676 ----- RESID 80 (M): 1.828 -1.514 -3.190 0.193 -4.601 -0.620 RESID 81 (I): 2.149 -0.659 -2.357 -1.901 -1.125 -0.481 RESID 82 (F): -5.649 -0.465 0.495 -0.619 -2.049 -1.532 RESID 83 (V): 1.068 -0.758 -1.706 0.971 -0.794 -0.246 RESID 84 (G): ----- ----- -0.830 -1.747 ----- ----- RESID 85 (I): -0.559 -0.373 -0.359 -1.194 0.490 -0.312 RESID 86 (K): -0.061 -0.189 1.675 0.753 -0.438 -0.159 RESID 87 (K): -0.716 -0.082 0.402 1.476 0.024 0.195 RESID 88 (K): 2.388 -0.309 -0.700 0.034 -0.469 0.103 RESID 89 (E): -1.117 -0.188 -0.592 -0.123 -0.406 0.678 RESID 90 (E): -2.427 0.173 -0.660 -1.280 0.619 -2.166 RESID 91 (R): -1.092 -0.188 -1.142 1.238 0.936 -0.964 RESID 92 (A): -1.772 -0.208 1.289 0.276 -0.606 0.766 RESID 93 (D): 1.556 -0.271 -0.912 -0.089 -1.213 -0.076 RESID 94 (L): -0.620 0.051 -0.590 0.162 -0.561 -0.100 RESID 95 (I): 1.662 -0.031 -1.285 0.871 0.022 0.717 RESID 96 (A): -0.057 0.114 1.478 -0.121 -1.250 0.085 RESID 97 (Y): -1.794 0.129 -1.089 1.541 -1.262 -0.024 RESID 98 (L): 0.394 0.043 0.188 -0.164 0.234 0.446 RESID 99 (K): 5.987 -1.003 -0.956 1.044 0.048 1.130 RESID 100 (K): -1.997 -0.141 1.128 0.241 0.309 -0.620 RESID 101 (A): 1.721 -0.677 0.976 1.226 -1.445 0.586 RESID 102 (T): -6.825 0.778 -1.466 -1.392 0.251 -0.086 RESID 103 (N): 1.068 -0.001 -1.536 0.267 2.748 -0.950 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 87 Average Difference: 0.206 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.663 ppm Count: 111 Average Difference: 0.320 +/- 0.583 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 96 Average Difference: 0.194 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 99 Average Difference: 0.188 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 87 Average Difference: 0.287 +/- 1.832 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 88 Average Difference: 0.055 +/- 0.690 ppm