For BMRB entry 17674: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.175 -1.175 RESID 2 (K): HA 4.270 4.270 4.367 -0.097 RESID 2 (K): C 174.300 174.300 176.795 -2.495 RESID 2 (K): CA 51.913 51.913 57.403 -5.490 RESID 2 (K): H 7.955 7.955 8.235 -0.280 RESID 3 (K): N 131.140 131.140 120.302 10.838 RESID 3 (K): HA 4.600 4.600 4.651 -0.051 RESID 3 (K): CA 51.900 51.900 53.484 -1.585 RESID 3 (K): H 8.060 8.060 7.692 0.368 RESID 4 (P): HA 4.716 4.716 4.359 0.357 RESID 4 (P): C 172.359 172.359 176.004 -3.645 RESID 4 (P): CA 60.687 60.687 63.037 -2.350 RESID 4 (P): CB 30.627 30.627 32.150 -1.523 RESID 5 (K): N 119.100 119.100 118.768 0.332 RESID 5 (K): HA 5.062 5.062 5.094 -0.032 RESID 5 (K): C 171.776 171.776 175.610 -3.834 RESID 5 (K): CA 51.445 51.445 54.046 -2.601 RESID 5 (K): CB 34.945 34.945 37.135 -2.190 RESID 5 (K): H 9.357 9.357 8.323 1.034 RESID 6 (L): N 117.400 117.400 121.946 -4.546 RESID 6 (L): HA 4.984 4.984 4.768 0.216 RESID 6 (L): C 174.676 174.676 176.446 -1.770 RESID 6 (L): CA 50.259 50.259 53.722 -3.463 RESID 6 (L): CB 41.472 41.472 43.885 -2.413 RESID 6 (L): H 8.944 8.944 8.691 0.253 RESID 7 (L): N 125.000 125.000 124.443 0.557 RESID 7 (L): HA 5.083 5.083 4.657 0.426 RESID 7 (L): C 172.290 172.290 175.847 -3.557 RESID 7 (L): CA 53.596 53.596 54.040 -0.444 RESID 7 (L): H 10.297 10.297 8.769 1.528 RESID 8 (Y): N 125.000 125.000 126.790 -1.790 RESID 8 (Y): HA 4.592 4.592 4.840 -0.248 RESID 8 (Y): C 171.270 171.270 174.745 -3.475 RESID 8 (Y): CA 54.761 54.761 57.059 -2.298 RESID 8 (Y): CB 37.988 37.988 40.331 -2.343 RESID 8 (Y): H 8.483 8.483 8.340 0.143 RESID 9 (C): N 130.104 130.104 127.022 3.082 RESID 9 (C): HA 4.163 4.163 4.431 -0.268 RESID 9 (C): C 172.619 172.619 175.355 -2.736 RESID 9 (C): CA 55.588 55.588 56.912 -1.324 RESID 9 (C): CB 26.864 26.864 29.985 -3.121 RESID 9 (C): H 9.235 9.235 7.968 1.267 RESID 10 (S): N 122.600 122.600 123.123 -0.523 RESID 10 (S): HA 3.920 3.920 4.325 -0.405 RESID 10 (S): C 172.210 172.210 175.132 -2.922 RESID 10 (S): CA 57.853 57.853 59.647 -1.794 RESID 10 (S): CB 61.820 61.820 63.204 -1.384 RESID 10 (S): H 8.173 8.173 8.321 -0.148 RESID 11 (N): N 119.550 119.550 119.126 0.424 RESID 11 (N): HA 4.360 4.360 4.565 -0.205 RESID 11 (N): CA 52.430 52.430 55.130 -2.700 RESID 11 (N): H 7.450 7.450 7.640 -0.190 RESID 12 (G): N 109.300 109.300 105.788 3.512 RESID 12 (G): C 171.806 171.806 173.855 -2.049 RESID 12 (G): CA 41.915 41.915 45.207 -3.292 RESID 12 (G): H 7.096 7.096 7.603 -0.507 RESID 13 (G): N 109.300 109.300 107.888 1.412 RESID 13 (G): C 170.445 170.445 172.708 -2.263 RESID 13 (G): CA 44.272 44.272 44.460 -0.188 RESID 13 (G): H 7.096 7.096 7.983 -0.887 RESID 14 (H): N 113.600 113.600 116.181 -2.581 RESID 14 (H): HA 4.104 4.104 4.899 -0.795 RESID 14 (H): C 171.281 171.281 173.507 -2.226 RESID 14 (H): CA 54.319 54.319 54.706 -0.388 RESID 14 (H): CB 31.792 31.792 32.806 -1.014 RESID 14 (H): H 6.302 6.302 7.480 -1.178 RESID 15 (F): N 120.700 120.700 119.576 1.124 RESID 15 (F): HA 5.390 5.390 5.204 0.186 RESID 15 (F): C 173.938 173.938 175.926 -1.988 RESID 15 (F): CA 54.273 54.273 57.310 -3.037 RESID 15 (F): CB 37.632 37.632 40.681 -3.049 RESID 15 (F): H 9.298 9.298 8.807 0.491 RESID 16 (L): N 124.700 124.700 123.492 1.208 RESID 16 (L): HA 4.394 4.394 4.428 -0.034 RESID 16 (L): C 171.758 171.758 175.597 -3.839 RESID 16 (L): CA 54.440 54.440 55.252 -0.812 RESID 16 (L): CB 41.301 41.301 42.610 -1.309 RESID 16 (L): H 8.480 8.480 8.481 -0.001 RESID 17 (R): N 126.971 126.971 127.143 -0.172 RESID 17 (R): HA 4.715 4.715 4.747 -0.032 RESID 17 (R): C 171.302 171.302 174.354 -3.052 RESID 17 (R): CA 53.301 53.301 54.525 -1.224 RESID 17 (R): CB 32.620 32.620 33.871 -1.251 RESID 17 (R): H 9.339 9.339 8.056 1.283 RESID 18 (I): N 120.966 120.966 125.084 -4.118 RESID 18 (I): HA 4.563 4.563 4.359 0.204 RESID 18 (I): C 173.747 173.747 174.665 -0.918 RESID 18 (I): CA 57.903 57.903 60.366 -2.463 RESID 18 (I): H 6.989 6.989 7.975 -0.986 RESID 19 (L): N 128.097 128.097 127.662 0.435 RESID 19 (L): CA 51.419 51.419 53.187 -1.768 RESID 19 (L): H 8.940 8.940 7.807 1.133 RESID 20 (P): HA 4.319 4.319 4.300 0.019 RESID 20 (P): C 173.966 173.966 176.926 -2.960 RESID 20 (P): CA 62.710 62.710 64.632 -1.922 RESID 20 (P): CB 29.518 29.518 31.713 -2.195 RESID 21 (D): N 114.000 114.000 115.483 -1.483 RESID 21 (D): HA 4.513 4.513 4.472 0.041 RESID 21 (D): C 174.570 174.570 176.921 -2.351 RESID 21 (D): CA 51.361 51.361 54.729 -3.368 RESID 21 (D): CB 37.419 37.419 40.631 -3.212 RESID 21 (D): H 7.415 7.415 8.398 -0.983 RESID 22 (G): N 109.100 109.100 109.376 -0.276 RESID 22 (G): C 172.565 172.565 173.444 -0.879 RESID 22 (G): CA 43.166 43.166 44.717 -1.551 RESID 22 (G): H 8.404 8.404 7.806 0.598 RESID 23 (T): N 116.800 116.800 115.149 1.651 RESID 23 (T): HA 4.489 4.489 4.660 -0.171 RESID 23 (T): C 170.170 170.170 173.150 -2.980 RESID 23 (T): CA 61.304 61.304 61.526 -0.222 RESID 23 (T): CB 67.455 67.455 71.740 -4.285 RESID 23 (T): H 7.894 7.894 7.532 0.362 RESID 24 (V): N 123.100 123.100 128.318 -5.218 RESID 24 (V): HA 5.084 5.084 4.879 0.205 RESID 24 (V): C 171.629 171.629 174.976 -3.347 RESID 24 (V): CA 58.203 58.203 61.641 -3.438 RESID 24 (V): CB 31.847 31.847 32.249 -0.402 RESID 24 (V): H 7.792 7.792 8.280 -0.488 RESID 25 (D): N 131.200 131.200 125.351 5.849 RESID 25 (D): HA 4.313 4.313 4.830 -0.517 RESID 25 (D): C 170.281 170.281 174.993 -4.712 RESID 25 (D): CA 50.847 50.847 52.760 -1.913 RESID 25 (D): CB 38.730 38.730 44.227 -5.497 RESID 25 (D): H 8.906 8.906 8.211 0.695 RESID 26 (G): N 102.500 102.500 105.822 -3.322 RESID 26 (G): C 169.975 169.975 173.378 -3.403 RESID 26 (G): CA 42.057 42.057 44.071 -2.014 RESID 26 (G): H 7.891 7.891 8.260 -0.369 RESID 27 (T): N 112.700 112.700 116.026 -3.326 RESID 27 (T): HA 5.189 5.189 4.973 0.216 RESID 27 (T): C 170.554 170.554 175.424 -4.870 RESID 27 (T): CA 56.740 56.740 60.199 -3.459 RESID 27 (T): CB 67.326 67.326 70.745 -3.418 RESID 27 (T): H 8.529 8.529 8.058 0.471 RESID 28 (R): N 127.500 127.500 125.796 1.704 RESID 28 (R): HA 4.691 4.691 4.306 0.385 RESID 28 (R): C 173.450 173.450 176.706 -3.256 RESID 28 (R): CA 54.938 54.938 57.704 -2.766 RESID 28 (R): CB 37.260 37.260 30.619 6.641 RESID 28 (R): H 8.993 8.993 8.930 0.063 RESID 29 (D): N 121.000 121.000 120.146 0.854 RESID 29 (D): HA 4.661 4.661 4.604 0.057 RESID 29 (D): C 172.275 172.275 176.278 -4.003 RESID 29 (D): CA 50.779 50.779 55.113 -4.334 RESID 29 (D): CB 38.511 38.511 41.604 -3.093 RESID 29 (D): H 8.323 8.323 7.811 0.512 RESID 30 (R): N 126.100 126.100 125.692 0.408 RESID 30 (R): HA 3.592 3.592 3.908 -0.316 RESID 30 (R): C 173.454 173.454 176.492 -3.038 RESID 30 (R): CA 54.924 54.924 57.063 -2.139 RESID 30 (R): CB 28.367 28.367 30.422 -2.055 RESID 30 (R): H 8.342 8.342 8.598 -0.256 RESID 31 (S): N 113.600 113.600 114.347 -0.747 RESID 31 (S): HA 4.397 4.397 4.467 -0.070 RESID 31 (S): C 171.758 171.758 173.326 -1.568 RESID 31 (S): CA 55.918 55.918 57.433 -1.515 RESID 31 (S): CB 61.807 61.807 62.473 -0.666 RESID 31 (S): H 8.379 8.379 7.779 0.600 RESID 32 (D): N 125.000 125.000 121.555 3.445 RESID 32 (D): HA 4.276 4.276 4.770 -0.494 RESID 32 (D): C 174.497 174.497 175.674 -1.177 RESID 32 (D): CA 53.116 53.116 53.366 -0.250 RESID 32 (D): CB 41.585 41.585 42.994 -1.409 RESID 32 (D): H 7.105 7.105 7.500 -0.395 RESID 33 (Q): N 124.700 124.700 119.700 5.000 RESID 33 (Q): HA 4.061 4.061 4.428 -0.367 RESID 33 (Q): C 174.900 174.900 176.202 -1.302 RESID 33 (Q): CA 55.127 55.127 56.577 -1.450 RESID 33 (Q): CB 26.601 26.601 29.198 -2.597 RESID 33 (Q): H 8.775 8.775 8.535 0.240 RESID 34 (H): N 116.700 116.700 116.638 0.062 RESID 34 (H): HA 4.885 4.885 4.612 0.273 RESID 34 (H): C 172.307 172.307 177.316 -5.009 RESID 34 (H): CA 55.739 55.739 58.020 -2.281 RESID 34 (H): CB 26.065 26.065 30.758 -4.693 RESID 34 (H): H 9.681 9.681 8.430 1.251 RESID 35 (I): N 108.600 108.600 116.196 -7.596 RESID 35 (I): HA 5.114 5.114 4.304 0.810 RESID 35 (I): C 172.249 172.249 175.580 -3.331 RESID 35 (I): CA 58.395 58.395 62.102 -3.707 RESID 35 (I): CB 35.989 35.989 38.263 -2.274 RESID 35 (I): H 6.711 6.711 7.501 -0.790 RESID 36 (Q): N 120.018 120.018 119.378 0.640 RESID 36 (Q): HA 4.261 4.261 4.224 0.037 RESID 36 (Q): C 172.952 172.952 174.934 -1.982 RESID 36 (Q): CA 55.111 55.111 56.554 -1.444 RESID 36 (Q): CB 25.190 25.190 28.608 -3.418 RESID 36 (Q): H 7.178 7.178 7.517 -0.339 RESID 37 (L): N 127.600 127.600 124.740 2.860 RESID 37 (L): HA 5.315 5.315 5.022 0.293 RESID 37 (L): C 172.877 172.877 175.027 -2.150 RESID 37 (L): CA 51.329 51.329 53.484 -2.155 RESID 37 (L): CB 42.165 42.165 45.663 -3.498 RESID 37 (L): H 9.110 9.110 7.900 1.210 RESID 38 (Q): N 120.583 120.583 121.370 -0.787 RESID 38 (Q): HA 4.623 4.623 4.735 -0.112 RESID 38 (Q): C 172.676 172.676 174.024 -1.348 RESID 38 (Q): CA 51.810 51.810 54.330 -2.520 RESID 38 (Q): CB 29.259 29.259 30.722 -1.463 RESID 38 (Q): H 9.556 9.556 8.858 0.698 RESID 39 (L): N 131.700 131.700 128.221 3.479 RESID 39 (L): HA 5.506 5.506 5.114 0.392 RESID 39 (L): C 174.601 174.601 176.654 -2.053 RESID 39 (L): CA 53.062 53.062 54.199 -1.137 RESID 39 (L): CB 40.765 40.765 43.251 -2.486 RESID 39 (L): H 8.926 8.926 8.744 0.182 RESID 40 (S): N 115.900 115.900 118.149 -2.249 RESID 40 (S): HA 4.676 4.676 5.045 -0.369 RESID 40 (S): C 170.046 170.046 173.435 -3.389 RESID 40 (S): CA 54.925 54.925 57.121 -2.196 RESID 40 (S): CB 46.694 46.694 65.725 -19.031 RESID 40 (S): H 8.569 8.569 8.164 0.405 RESID 41 (A): N 125.900 125.900 128.643 -2.743 RESID 41 (A): HA 5.016 5.016 5.042 -0.026 RESID 41 (A): C 175.352 175.352 177.507 -2.155 RESID 41 (A): CA 49.309 49.309 50.922 -1.613 RESID 41 (A): CB 27.376 27.376 20.134 7.242 RESID 41 (A): H 8.357 8.357 8.866 -0.509 RESID 42 (E): N 125.400 125.400 122.913 2.487 RESID 42 (E): HA 4.444 4.444 4.480 -0.036 RESID 42 (E): C 174.014 174.014 176.864 -2.850 RESID 42 (E): CA 54.611 54.611 57.320 -2.709 RESID 42 (E): CB 28.181 28.181 30.619 -2.438 RESID 42 (E): H 8.485 8.485 9.236 -0.751 RESID 43 (S): N 113.900 113.900 114.824 -0.924 RESID 43 (S): HA 4.516 4.516 4.625 -0.109 RESID 43 (S): C 171.119 171.119 172.965 -1.846 RESID 43 (S): CA 55.014 55.014 57.371 -2.357 RESID 43 (S): CB 61.687 61.687 65.402 -3.715 RESID 43 (S): H 8.020 8.020 7.937 0.083 RESID 44 (V): N 121.100 121.100 122.515 -1.415 RESID 44 (V): HA 3.868 3.868 3.962 -0.094 RESID 44 (V): C 175.533 175.533 176.993 -1.460 RESID 44 (V): CA 62.838 62.838 63.535 -0.697 RESID 44 (V): CB 28.991 28.991 30.093 -1.103 RESID 44 (V): H 8.113 8.113 8.495 -0.382 RESID 45 (G): N 115.545 115.545 116.116 -0.571 RESID 45 (G): C 170.948 170.948 173.400 -2.452 RESID 45 (G): CA 43.553 43.553 44.897 -1.344 RESID 45 (G): H 8.807 8.807 8.193 0.614 RESID 46 (E): N 121.200 121.200 124.237 -3.037 RESID 46 (E): HA 5.442 5.442 4.989 0.453 RESID 46 (E): C 173.583 173.583 176.087 -2.504 RESID 46 (E): CA 52.751 52.751 56.697 -3.946 RESID 46 (E): CB 29.432 29.432 30.163 -0.731 RESID 46 (E): H 7.985 7.985 8.214 -0.229 RESID 47 (V): N 116.400 116.400 117.653 -1.253 RESID 47 (V): HA 5.505 5.505 5.058 0.447 RESID 47 (V): C 172.960 172.960 174.321 -1.361 RESID 47 (V): CA 56.846 56.846 59.708 -2.862 RESID 47 (V): CB 33.714 33.714 35.578 -1.865 RESID 47 (V): H 9.560 9.560 8.703 0.857 RESID 48 (Y): N 117.400 117.400 120.278 -2.878 RESID 48 (Y): HA 5.290 5.290 5.000 0.290 RESID 48 (Y): C 173.423 173.423 175.875 -2.452 RESID 48 (Y): CA 54.331 54.331 56.903 -2.572 RESID 48 (Y): CB 39.296 39.296 41.003 -1.707 RESID 48 (Y): H 8.415 8.415 8.384 0.031 RESID 49 (I): N 123.100 123.100 125.255 -2.155 RESID 49 (I): HA 4.341 4.341 4.282 0.059 RESID 49 (I): C 170.853 170.853 174.718 -3.865 RESID 49 (I): CA 59.573 59.573 61.052 -1.479 RESID 49 (I): CB 40.504 40.504 36.909 3.595 RESID 49 (I): H 10.532 10.532 9.271 1.261 RESID 50 (K): N 122.800 122.800 127.712 -4.912 RESID 50 (K): HA 4.991 4.991 4.909 0.082 RESID 50 (K): C 173.759 173.759 175.365 -1.606 RESID 50 (K): CA 51.179 51.179 53.872 -2.693 RESID 50 (K): CB 34.816 34.816 35.737 -0.921 RESID 50 (K): H 9.111 9.111 7.946 1.165 RESID 51 (S): N 117.579 117.579 119.242 -1.663 RESID 51 (S): HA 4.666 4.666 4.978 -0.312 RESID 51 (S): C 175.084 175.084 175.909 -0.825 RESID 51 (S): CA 55.043 55.043 56.909 -1.866 RESID 51 (S): CB 61.065 61.065 64.399 -3.334 RESID 51 (S): H 8.920 8.920 8.222 0.698 RESID 52 (T): N 123.200 123.200 118.607 4.593 RESID 52 (T): HA 3.996 3.996 4.243 -0.247 RESID 52 (T): C 173.566 173.566 175.975 -2.409 RESID 52 (T): CA 62.792 62.792 64.416 -1.624 RESID 52 (T): CB 65.611 65.611 69.128 -3.517 RESID 52 (T): H 8.342 8.342 8.608 -0.266 RESID 53 (E): N 122.000 122.000 121.391 0.609 RESID 53 (E): HA 4.311 4.311 4.209 0.102 RESID 53 (E): C 175.327 175.327 178.003 -2.676 RESID 53 (E): CA 55.889 55.889 58.599 -2.710 RESID 53 (E): CB 28.359 28.359 29.910 -1.551 RESID 53 (E): H 8.312 8.312 8.397 -0.085 RESID 54 (T): N 103.100 103.100 112.483 -9.383 RESID 54 (T): HA 4.681 4.681 4.356 0.325 RESID 54 (T): C 173.942 173.942 175.588 -1.646 RESID 54 (T): CA 58.555 58.555 62.071 -3.516 RESID 54 (T): CB 69.030 69.030 69.701 -0.671 RESID 54 (T): H 7.724 7.724 7.754 -0.030 RESID 55 (G): N 110.700 110.700 109.338 1.362 RESID 55 (G): C 170.694 170.694 173.487 -2.793 RESID 55 (G): CA 43.594 43.594 44.749 -1.155 RESID 55 (G): H 7.643 7.643 8.365 -0.722 RESID 56 (Q): N 115.000 115.000 118.200 -3.200 RESID 56 (Q): HA 4.311 4.311 4.650 -0.339 RESID 56 (Q): C 172.141 172.141 175.272 -3.131 RESID 56 (Q): CA 53.898 53.898 54.260 -0.362 RESID 56 (Q): CB 30.456 30.456 32.438 -1.982 RESID 56 (Q): H 7.281 7.281 7.780 -0.499 RESID 57 (Y): N 119.400 119.400 121.073 -1.673 RESID 57 (Y): HA 4.128 4.128 4.841 -0.713 RESID 57 (Y): C 173.320 173.320 175.850 -2.530 RESID 57 (Y): CA 53.356 53.356 58.256 -4.900 RESID 57 (Y): CB 40.466 40.466 39.890 0.576 RESID 57 (Y): H 9.254 9.254 8.525 0.729 RESID 58 (L): N 123.600 123.600 122.807 0.793 RESID 58 (L): HA 4.128 4.128 4.412 -0.284 RESID 58 (L): C 172.320 172.320 175.216 -2.896 RESID 58 (L): CA 53.256 53.256 54.972 -1.716 RESID 58 (L): CB 40.466 40.466 43.356 -2.890 RESID 58 (L): H 9.126 9.126 8.219 0.907 RESID 59 (A): N 126.947 126.947 127.797 -0.850 RESID 59 (A): HA 5.124 5.124 4.944 0.180 RESID 59 (A): C 172.722 172.722 175.096 -2.374 RESID 59 (A): CA 48.450 48.450 50.134 -1.684 RESID 59 (A): CB 21.261 21.261 22.097 -0.836 RESID 59 (A): H 8.656 8.656 8.220 0.436 RESID 60 (M): N 116.602 116.602 124.048 -7.446 RESID 60 (M): HA 5.527 5.527 5.626 -0.099 RESID 60 (M): C 173.753 173.753 175.240 -1.487 RESID 60 (M): CA 52.251 52.251 54.253 -2.002 RESID 60 (M): CB 35.046 35.046 35.537 -0.491 RESID 60 (M): H 7.521 7.521 8.197 -0.676 RESID 61 (D): N 128.445 128.445 125.479 2.966 RESID 61 (D): HA 5.046 5.046 5.316 -0.270 RESID 61 (D): C 175.800 175.800 177.601 -1.801 RESID 61 (D): CA 51.480 51.480 53.412 -1.932 RESID 61 (D): CB 39.346 39.346 41.952 -2.606 RESID 61 (D): H 9.159 9.159 8.237 0.922 RESID 62 (T): N 107.806 107.806 112.582 -4.776 RESID 62 (T): HA 4.134 4.134 4.214 -0.080 RESID 62 (T): C 172.355 172.355 176.024 -3.669 RESID 62 (T): CA 62.626 62.626 65.710 -3.084 RESID 62 (T): CB 66.955 66.955 69.003 -2.048 RESID 62 (T): H 7.972 7.972 8.683 -0.711 RESID 63 (D): N 119.831 119.831 117.974 1.857 RESID 63 (D): HA 4.964 4.964 4.643 0.321 RESID 63 (D): C 174.438 174.438 176.869 -2.431 RESID 63 (D): CA 51.865 51.865 55.865 -4.000 RESID 63 (D): CB 39.182 39.182 41.736 -2.554 RESID 63 (D): H 8.333 8.333 8.009 0.324 RESID 64 (G): N 109.142 109.142 106.938 2.204 RESID 64 (G): C 171.248 171.248 172.658 -1.410 RESID 64 (G): CA 42.923 42.923 44.561 -1.638 RESID 64 (G): H 8.264 8.264 8.013 0.251 RESID 65 (L): N 123.137 123.137 120.546 2.591 RESID 65 (L): HA 4.529 4.529 4.633 -0.104 RESID 65 (L): C 174.507 174.507 176.077 -1.570 RESID 65 (L): CA 52.224 52.224 53.069 -0.845 RESID 65 (L): CB 40.557 40.557 45.404 -4.847 RESID 65 (L): H 8.636 8.636 7.430 1.206 RESID 66 (L): N 124.493 124.493 123.077 1.416 RESID 66 (L): HA 5.714 5.714 5.120 0.594 RESID 66 (L): C 174.070 174.070 176.433 -2.363 RESID 66 (L): CA 51.635 51.635 54.355 -2.720 RESID 66 (L): CB 40.474 40.474 41.893 -1.419 RESID 66 (L): H 7.431 7.431 8.931 -1.500 RESID 67 (Y): N 120.360 120.360 121.327 -0.967 RESID 67 (Y): HA 5.023 5.023 5.075 -0.052 RESID 67 (Y): C 169.640 169.640 173.998 -4.358 RESID 67 (Y): CA 54.076 54.076 55.677 -1.601 RESID 67 (Y): CB 38.903 38.903 41.022 -2.119 RESID 67 (Y): H 9.237 9.237 8.453 0.784 RESID 68 (G): N 105.646 105.646 109.053 -3.407 RESID 68 (G): C 170.551 170.551 173.535 -2.984 RESID 68 (G): CA 41.569 41.569 44.551 -2.982 RESID 68 (G): H 8.928 8.928 8.537 0.391 RESID 69 (S): N 120.100 120.100 118.927 1.173 RESID 69 (S): HA 4.966 4.966 4.856 0.110 RESID 69 (S): C 174.219 174.219 175.366 -1.147 RESID 69 (S): CA 53.737 53.737 56.357 -2.620 RESID 69 (S): CB 63.042 63.042 65.049 -2.007 RESID 69 (S): H 9.608 9.608 8.507 1.101 RESID 70 (Q): N 127.339 127.339 124.084 3.255 RESID 70 (Q): HA 4.286 4.286 4.397 -0.111 RESID 70 (Q): C 173.241 173.241 177.089 -3.848 RESID 70 (Q): CA 56.139 56.139 57.654 -1.515 RESID 70 (Q): CB 27.092 27.092 29.199 -2.107 RESID 70 (Q): H 9.343 9.343 8.889 0.454 RESID 71 (T): N 108.100 108.100 113.896 -5.796 RESID 71 (T): HA 4.780 4.780 4.767 0.013 RESID 71 (T): CA 55.203 55.203 59.083 -3.880 RESID 71 (T): H 7.532 7.532 7.864 -0.332 RESID 72 (P): HA 4.173 4.173 4.334 -0.161 RESID 72 (P): C 172.920 172.920 175.432 -2.512 RESID 72 (P): CA 60.050 60.050 62.453 -2.403 RESID 72 (P): CB 26.678 26.678 32.049 -5.371 RESID 73 (N): N 119.200 119.200 120.123 -0.923 RESID 73 (N): CA 49.994 49.994 51.553 -1.558 RESID 73 (N): H 7.321 7.321 7.650 -0.329 RESID 74 (E): HA 4.130 4.130 3.936 0.194 RESID 74 (E): C 176.352 176.352 177.613 -1.261 RESID 74 (E): CA 57.131 57.131 59.027 -1.896 RESID 74 (E): CB 27.005 27.005 29.103 -2.098 RESID 74 (E): H 9.030 9.030 8.850 0.180 RESID 75 (E): N 119.200 119.200 118.830 0.370 RESID 75 (E): HA 4.206 4.206 4.137 0.069 RESID 75 (E): C 173.866 173.866 177.219 -3.353 RESID 75 (E): CA 56.343 56.343 57.823 -1.480 RESID 75 (E): CB 26.028 26.028 29.760 -3.732 RESID 75 (E): H 8.574 8.574 7.945 0.629 RESID 76 (C): N 113.800 113.800 116.744 -2.944 RESID 76 (C): HA 5.426 5.426 4.679 0.747 RESID 76 (C): C 170.849 170.849 173.520 -2.671 RESID 76 (C): CA 55.635 55.635 59.308 -3.673 RESID 76 (C): CB 26.036 26.036 27.841 -1.805 RESID 76 (C): H 7.727 7.727 7.494 0.233 RESID 77 (L): N 118.069 118.069 121.293 -3.224 RESID 77 (L): HA 4.555 4.555 3.836 0.719 RESID 77 (L): C 173.882 173.882 174.915 -1.033 RESID 77 (L): CA 51.793 51.793 54.651 -2.858 RESID 77 (L): CB 42.123 42.123 42.327 -0.204 RESID 77 (L): H 6.241 6.241 6.788 -0.547 RESID 78 (F): N 122.377 122.377 121.554 0.823 RESID 78 (F): HA 5.169 5.169 5.211 -0.042 RESID 78 (F): C 171.853 171.853 174.783 -2.930 RESID 78 (F): CA 54.917 54.917 56.225 -1.308 RESID 78 (F): CB 40.597 40.597 43.296 -2.699 RESID 78 (F): H 9.067 9.067 8.102 0.965 RESID 79 (L): N 122.126 122.126 122.081 0.045 RESID 79 (L): HA 4.686 4.686 4.947 -0.261 RESID 79 (L): C 173.055 173.055 176.500 -3.445 RESID 79 (L): CA 51.232 51.232 53.867 -2.635 RESID 79 (L): CB 38.511 38.511 42.981 -4.470 RESID 79 (L): H 9.958 9.958 8.916 1.042 RESID 80 (E): N 126.300 126.300 126.685 -0.385 RESID 80 (E): HA 4.832 4.832 4.555 0.277 RESID 80 (E): C 173.355 173.355 175.864 -2.509 RESID 80 (E): CA 52.558 52.558 56.258 -3.700 RESID 80 (E): CB 30.892 30.892 30.369 0.523 RESID 80 (E): H 8.347 8.347 8.383 -0.036 RESID 81 (R): N 129.522 129.522 125.862 3.660 RESID 81 (R): HA 4.659 4.659 4.743 -0.084 RESID 81 (R): C 172.258 172.258 174.471 -2.213 RESID 81 (R): CA 52.288 52.288 53.798 -1.510 RESID 81 (R): CB 38.588 38.588 33.347 5.241 RESID 81 (R): H 8.840 8.840 8.171 0.669 RESID 82 (L): N 125.700 125.700 125.014 0.686 RESID 82 (L): HA 4.875 4.875 4.831 0.044 RESID 82 (L): C 174.567 174.567 176.766 -2.199 RESID 82 (L): CA 52.631 52.631 54.384 -1.753 RESID 82 (L): CB 40.304 40.304 42.692 -2.388 RESID 82 (L): H 8.347 8.347 8.646 -0.299 RESID 83 (E): N 116.100 116.100 127.328 -11.228 RESID 83 (E): HA 4.974 4.974 4.597 0.377 RESID 83 (E): C 174.885 174.885 175.898 -1.013 RESID 83 (E): CA 51.723 51.723 55.586 -3.863 RESID 83 (E): CB 33.703 33.703 31.386 2.317 RESID 83 (E): H 7.204 7.204 8.627 -1.423 RESID 84 (E): N 120.300 120.300 124.122 -3.822 RESID 84 (E): HA 4.112 4.112 4.040 0.072 RESID 84 (E): C 174.261 174.261 175.590 -1.329 RESID 84 (E): CA 55.553 55.553 57.460 -1.907 RESID 84 (E): CB 27.117 27.117 28.419 -1.302 RESID 84 (E): H 8.626 8.626 9.196 -0.570 RESID 85 (N): N 114.800 114.800 113.418 1.382 RESID 85 (N): HA 4.343 4.343 4.409 -0.066 RESID 85 (N): C 172.203 172.203 174.351 -2.148 RESID 85 (N): CA 51.788 51.788 54.625 -2.837 RESID 85 (N): CB 35.301 35.301 37.832 -2.531 RESID 85 (N): H 8.429 8.429 8.688 -0.259 RESID 86 (H): N 108.737 108.737 115.736 -6.999 RESID 86 (H): HA 4.260 4.260 4.544 -0.284 RESID 86 (H): C 171.039 171.039 174.414 -3.375 RESID 86 (H): CA 55.255 55.255 57.320 -2.065 RESID 86 (H): CB 24.858 24.858 31.785 -6.927 RESID 86 (H): H 8.081 8.081 7.725 0.356 RESID 87 (Y): N 117.738 117.738 118.085 -0.347 RESID 87 (Y): HA 4.836 4.836 4.799 0.037 RESID 87 (Y): C 171.983 171.983 175.326 -3.343 RESID 87 (Y): CA 56.163 56.163 58.445 -2.282 RESID 87 (Y): CB 38.643 38.643 39.412 -0.769 RESID 87 (Y): H 7.632 7.632 7.752 -0.120 RESID 88 (N): N 118.891 118.891 118.110 0.781 RESID 88 (N): HA 5.837 5.837 5.597 0.240 RESID 88 (N): C 172.471 172.471 174.828 -2.357 RESID 88 (N): CA 50.063 50.063 52.285 -2.222 RESID 88 (N): CB 40.242 40.242 41.575 -1.333 RESID 88 (N): H 9.840 9.840 8.572 1.268 RESID 89 (T): N 108.521 108.521 113.165 -4.644 RESID 89 (T): HA 5.127 5.127 4.978 0.149 RESID 89 (T): C 170.548 170.548 173.116 -2.568 RESID 89 (T): CA 57.357 57.357 60.066 -2.709 RESID 89 (T): CB 70.868 70.868 72.382 -1.514 RESID 89 (T): H 8.380 8.380 8.694 -0.314 RESID 90 (Y): N 119.000 119.000 121.007 -2.007 RESID 90 (Y): HA 5.472 5.472 5.181 0.291 RESID 90 (Y): C 172.442 172.442 174.844 -2.402 RESID 90 (Y): CA 55.106 55.106 56.815 -1.709 RESID 90 (Y): CB 39.047 39.047 41.029 -1.982 RESID 90 (Y): H 10.247 10.247 9.051 1.196 RESID 91 (I): N 122.546 122.546 123.590 -1.044 RESID 91 (I): HA 4.673 4.673 4.503 0.170 RESID 91 (I): C 172.924 172.924 175.791 -2.867 RESID 91 (I): CA 56.346 56.346 59.957 -3.611 RESID 91 (I): CB 36.627 36.627 40.531 -3.904 RESID 91 (I): H 8.781 8.781 8.228 0.553 RESID 92 (S): N 120.200 120.200 122.787 -2.587 RESID 92 (S): HA 4.016 4.016 4.429 -0.413 RESID 92 (S): C 172.863 172.863 174.318 -1.455 RESID 92 (S): CA 55.781 55.781 58.764 -2.983 RESID 92 (S): CB 62.382 62.382 64.147 -1.765 RESID 92 (S): H 8.191 8.191 8.269 -0.078 RESID 93 (K): N 130.618 130.618 126.741 3.877 RESID 93 (K): HA 3.779 3.779 3.936 -0.157 RESID 93 (K): C 176.938 176.938 178.866 -1.928 RESID 93 (K): CA 57.942 57.942 59.085 -1.143 RESID 93 (K): CB 30.889 30.889 32.608 -1.719 RESID 93 (K): H 7.993 7.993 8.069 -0.076 RESID 94 (K): N 120.044 120.044 117.678 2.366 RESID 94 (K): HA 3.851 3.851 3.961 -0.110 RESID 94 (K): C 174.491 174.491 176.937 -2.446 RESID 94 (K): CA 55.868 55.868 57.501 -1.633 RESID 94 (K): CB 30.329 30.329 32.345 -2.016 RESID 94 (K): H 8.616 8.616 7.574 1.042 RESID 95 (H): N 114.486 114.486 117.362 -2.876 RESID 95 (H): HA 4.604 4.604 4.802 -0.198 RESID 95 (H): C 173.734 173.734 174.192 -0.458 RESID 95 (H): CA 51.180 51.180 54.202 -3.022 RESID 95 (H): CB 26.844 26.844 29.095 -2.251 RESID 95 (H): H 7.249 7.249 7.620 -0.371 RESID 96 (A): N 125.204 125.204 122.989 2.215 RESID 96 (A): HA 4.131 4.131 4.114 0.017 RESID 96 (A): C 178.508 178.508 179.447 -0.939 RESID 96 (A): CA 53.758 53.758 54.394 -0.636 RESID 96 (A): CB 16.578 16.578 19.300 -2.722 RESID 96 (A): H 7.104 7.104 7.756 -0.652 RESID 97 (E): N 118.007 118.007 119.496 -1.489 RESID 97 (E): HA 4.063 4.063 4.034 0.029 RESID 97 (E): C 174.813 174.813 177.577 -2.764 RESID 97 (E): CA 56.153 56.153 58.517 -2.364 RESID 97 (E): CB 26.241 26.241 28.449 -2.208 RESID 97 (E): H 8.857 8.857 8.766 0.091 RESID 98 (K): N 116.241 116.241 117.206 -0.965 RESID 98 (K): HA 4.280 4.280 4.363 -0.083 RESID 98 (K): C 173.361 173.361 175.216 -1.855 RESID 98 (K): CA 52.852 52.852 55.847 -2.995 RESID 98 (K): CB 29.959 29.959 32.094 -2.135 RESID 98 (K): H 7.196 7.196 7.723 -0.527 RESID 99 (N): N 113.000 113.000 115.691 -2.691 RESID 99 (N): HA 3.772 3.772 4.466 -0.694 RESID 99 (N): C 170.506 170.506 174.364 -3.858 RESID 99 (N): CA 52.240 52.240 54.085 -1.845 RESID 99 (N): CB 35.289 35.289 36.950 -1.661 RESID 99 (N): H 7.842 7.842 7.645 0.197 RESID 100 (W): N 116.000 116.000 120.297 -4.297 RESID 100 (W): HA 4.816 4.816 5.034 -0.218 RESID 100 (W): C 171.701 171.701 175.290 -3.589 RESID 100 (W): CA 53.179 53.179 54.616 -1.437 RESID 100 (W): CB 28.228 28.228 28.849 -0.621 RESID 100 (W): H 6.369 6.369 7.637 -1.268 RESID 101 (F): N 124.185 124.185 121.524 2.661 RESID 101 (F): HA 5.373 5.373 5.339 0.034 RESID 101 (F): C 175.044 175.044 176.011 -0.967 RESID 101 (F): CA 55.472 55.472 56.688 -1.216 RESID 101 (F): CB 39.220 39.220 41.461 -2.241 RESID 101 (F): H 8.026 8.026 8.177 -0.151 RESID 102 (V): N 120.282 120.282 119.469 0.813 RESID 102 (V): HA 3.939 3.939 4.319 -0.380 RESID 102 (V): C 174.220 174.220 175.473 -1.253 RESID 102 (V): CA 60.975 60.975 62.150 -1.175 RESID 102 (V): CB 30.243 30.243 32.765 -2.522 RESID 102 (V): H 8.499 8.499 8.218 0.281 RESID 103 (G): N 114.668 114.668 113.119 1.549 RESID 103 (G): C 169.388 169.388 172.337 -2.949 RESID 103 (G): CA 43.802 43.802 44.989 -1.187 RESID 103 (G): H 8.996 8.996 8.178 0.818 RESID 104 (L): N 119.100 119.100 119.432 -0.332 RESID 104 (L): HA 4.959 4.959 4.656 0.303 RESID 104 (L): C 174.252 174.252 176.455 -2.203 RESID 104 (L): CA 51.207 51.207 53.864 -2.658 RESID 104 (L): CB 43.579 43.579 46.215 -2.636 RESID 104 (L): H 8.118 8.118 7.839 0.279 RESID 105 (K): N 118.900 118.900 121.938 -3.038 RESID 105 (K): HA 4.215 4.215 4.262 -0.047 RESID 105 (K): C 176.404 176.404 177.515 -1.111 RESID 105 (K): CA 54.035 54.035 56.128 -2.093 RESID 105 (K): H 8.847 8.847 8.673 0.174 RESID 106 (K): N 122.172 122.172 119.398 2.774 RESID 106 (K): HA 3.624 3.624 3.963 -0.339 RESID 106 (K): C 174.499 174.499 177.691 -3.192 RESID 106 (K): CA 57.672 57.672 59.341 -1.669 RESID 106 (K): CB 29.780 29.780 32.298 -2.518 RESID 106 (K): H 8.980 8.980 8.646 0.334 RESID 107 (N): N 112.743 112.743 114.258 -1.515 RESID 107 (N): HA 4.678 4.678 4.569 0.109 RESID 107 (N): C 174.511 174.511 175.570 -1.059 RESID 107 (N): CA 49.523 49.523 54.509 -4.986 RESID 107 (N): CB 35.121 35.121 38.154 -3.033 RESID 107 (N): H 7.352 7.352 8.139 -0.787 RESID 108 (G): N 109.900 109.900 104.955 4.945 RESID 108 (G): C 169.305 169.305 174.370 -5.065 RESID 108 (G): CA 42.207 42.207 44.422 -2.215 RESID 108 (G): H 7.656 7.656 7.730 -0.074 RESID 109 (S): N 112.357 112.357 120.747 -8.390 RESID 109 (S): HA 4.755 4.755 4.340 0.415 RESID 109 (S): C 171.244 171.244 174.555 -3.311 RESID 109 (S): CA 55.139 55.139 60.350 -5.211 RESID 109 (S): CB 62.749 62.749 63.768 -1.019 RESID 109 (S): H 7.280 7.280 8.183 -0.903 RESID 110 (C): N 119.883 119.883 122.086 -2.203 RESID 110 (C): HA 4.296 4.296 4.456 -0.160 RESID 110 (C): C 172.131 172.131 174.976 -2.845 RESID 110 (C): CA 57.858 57.858 57.812 0.046 RESID 110 (C): CB 37.322 37.322 28.408 8.914 RESID 110 (C): H 9.070 9.070 8.730 0.340 RESID 111 (K): N 128.642 128.642 122.288 6.354 RESID 111 (K): HA 4.380 4.380 4.379 0.001 RESID 111 (K): C 172.265 172.265 176.279 -4.014 RESID 111 (K): CA 52.117 52.117 55.236 -3.119 RESID 111 (K): CB 30.980 30.980 33.322 -2.342 RESID 111 (K): H 8.095 8.095 8.155 -0.060 RESID 112 (R): N 124.700 124.700 120.798 3.902 RESID 112 (R): HA 4.252 4.252 4.664 -0.412 RESID 112 (R): C 175.240 175.240 177.951 -2.711 RESID 112 (R): CA 54.295 54.295 55.468 -1.173 RESID 112 (R): CB 28.927 28.927 31.835 -2.909 RESID 112 (R): H 8.566 8.566 8.306 0.260 RESID 113 (G): N 106.636 106.636 109.482 -2.846 RESID 113 (G): C 169.610 169.610 172.858 -3.248 RESID 113 (G): CA 44.552 44.552 46.223 -1.671 RESID 113 (G): H 9.408 9.408 7.882 1.526 RESID 114 (P): HA 4.321 4.321 4.246 0.075 RESID 114 (P): C 174.543 174.543 178.076 -3.533 RESID 114 (P): CA 62.529 62.529 64.396 -1.867 RESID 115 (R): N 114.500 114.500 114.527 -0.027 RESID 115 (R): HA 4.508 4.508 4.256 0.252 RESID 115 (R): C 174.680 174.680 176.374 -1.694 RESID 115 (R): CA 52.011 52.011 56.986 -4.975 RESID 115 (R): CB 27.143 27.143 30.252 -3.109 RESID 115 (R): H 8.067 8.067 8.261 -0.194 RESID 116 (T): N 111.716 111.716 111.161 0.555 RESID 116 (T): HA 5.198 5.198 4.721 0.477 RESID 116 (T): C 172.573 172.573 174.144 -1.571 RESID 116 (T): CA 58.712 58.712 61.404 -2.692 RESID 116 (T): CB 70.086 70.086 70.093 -0.007 RESID 116 (T): H 7.643 7.643 7.378 0.265 RESID 117 (H): N 112.914 112.914 121.779 -8.865 RESID 117 (H): HA 4.868 4.868 4.783 0.085 RESID 117 (H): C 170.344 170.344 172.779 -2.435 RESID 117 (H): CA 53.291 53.291 54.700 -1.409 RESID 117 (H): CB 29.133 29.133 30.861 -1.728 RESID 117 (H): H 7.091 7.091 8.230 -1.139 RESID 118 (Y): N 123.051 123.051 119.133 3.918 RESID 118 (Y): HA 3.897 3.897 4.065 -0.168 RESID 118 (Y): C 174.446 174.446 177.508 -3.062 RESID 118 (Y): CA 58.801 58.801 60.221 -1.420 RESID 118 (Y): CB 29.959 29.959 38.694 -8.735 RESID 118 (Y): H 9.020 9.020 8.547 0.473 RESID 119 (G): N 116.885 116.885 111.159 5.726 RESID 119 (G): C 172.439 172.439 173.591 -1.152 RESID 119 (G): CA 42.599 42.599 44.881 -2.282 RESID 119 (G): H 7.999 7.999 8.503 -0.504 RESID 120 (Q): N 118.266 118.266 119.052 -0.786 RESID 120 (Q): HA 4.262 4.262 4.380 -0.118 RESID 120 (Q): C 174.995 174.995 174.782 0.213 RESID 120 (Q): CA 52.617 52.617 54.211 -1.594 RESID 120 (Q): CB 27.324 27.324 30.956 -3.632 RESID 120 (Q): H 7.003 7.003 7.576 -0.573 RESID 121 (K): N 121.222 121.222 119.460 1.762 RESID 121 (K): HA 3.809 3.809 4.101 -0.292 RESID 121 (K): C 172.702 172.702 178.172 -5.470 RESID 121 (K): CA 56.243 56.243 57.316 -1.073 RESID 121 (K): CB 29.598 29.598 32.680 -3.082 RESID 121 (K): H 8.477 8.477 8.456 0.021 RESID 122 (A): N 116.019 116.019 122.566 -6.547 RESID 122 (A): HA 3.947 3.947 3.902 0.045 RESID 122 (A): C 172.756 172.756 179.146 -6.390 RESID 122 (A): CA 52.338 52.338 54.615 -2.277 RESID 122 (A): CB 18.675 18.675 18.304 0.371 RESID 122 (A): H 7.526 7.526 7.854 -0.328 RESID 123 (I): N 101.200 101.200 111.202 -10.002 RESID 123 (I): HA 5.184 5.184 4.356 0.828 RESID 123 (I): C 172.790 172.790 174.856 -2.066 RESID 123 (I): CA 57.297 57.297 61.456 -4.160 RESID 123 (I): CB 35.425 35.425 37.555 -2.130 RESID 123 (I): H 5.794 5.794 7.585 -1.791 RESID 124 (L): N 121.554 121.554 120.622 0.932 RESID 124 (L): HA 4.597 4.597 4.255 0.342 RESID 124 (L): C 173.411 173.411 175.579 -2.168 RESID 124 (L): CA 51.686 51.686 54.953 -3.267 RESID 124 (L): CB 39.622 39.622 41.857 -2.235 RESID 124 (L): H 6.716 6.716 6.856 -0.140 RESID 125 (F): N 121.900 121.900 119.801 2.099 RESID 125 (F): HA 5.612 5.612 5.486 0.126 RESID 125 (F): C 172.768 172.768 174.865 -2.097 RESID 125 (F): CA 54.604 54.604 56.531 -1.927 RESID 125 (F): CB 41.692 41.692 44.227 -2.535 RESID 125 (F): H 9.226 9.226 8.084 1.142 RESID 126 (L): N 125.427 125.427 121.146 4.281 RESID 126 (L): CA 48.875 48.875 52.473 -3.598 RESID 126 (L): H 9.932 9.932 8.688 1.244 RESID 127 (P): HA 5.587 5.587 4.859 0.728 RESID 127 (P): C 174.541 174.541 176.007 -1.466 RESID 127 (P): CA 58.907 58.907 62.800 -3.893 RESID 127 (P): CB 28.730 28.730 31.577 -2.847 RESID 128 (L): N 129.196 129.196 126.776 2.420 RESID 128 (L): C 175.960 175.960 175.021 0.939 RESID 128 (L): CA 49.523 49.523 51.486 -1.964 RESID 128 (L): H 9.674 9.674 8.402 1.272 RESID 129 (P): HA 4.710 4.710 4.572 0.138 RESID 129 (P): C 174.414 174.414 176.588 -2.174 RESID 129 (P): CA 60.043 60.043 62.356 -2.313 RESID 129 (P): CB 29.800 29.800 32.243 -2.443 N HA C CA CB H RESID 3 (K): 10.838 -0.051 ----- -1.585 ----- 0.368 RESID 4 (P): ----- 0.357 -3.645 -2.350 -1.523 ----- RESID 5 (K): 0.332 -0.032 -3.834 -2.601 -2.190 1.034 RESID 6 (L): -4.546 0.216 -1.770 -3.463 -2.413 0.253 RESID 7 (L): 0.557 0.426 -3.557 -0.444 ----- 1.528 RESID 8 (Y): -1.790 -0.248 -3.475 -2.298 -2.343 0.143 RESID 9 (C): 3.082 -0.268 -2.736 -1.324 -3.121 1.267 RESID 10 (S): -0.523 -0.405 -2.922 -1.794 -1.384 -0.148 RESID 11 (N): 0.424 -0.205 ----- -2.700 ----- -0.190 RESID 12 (G): 3.512 ----- -2.049 -3.292 ----- -0.507 RESID 13 (G): 1.412 ----- -2.263 -0.188 ----- -0.887 RESID 14 (H): -2.581 -0.795 -2.226 -0.388 -1.014 -1.178 RESID 15 (F): 1.124 0.186 -1.988 -3.037 -3.049 0.491 RESID 16 (L): 1.208 -0.034 -3.839 -0.812 -1.309 -0.001 RESID 17 (R): -0.172 -0.032 -3.052 -1.224 -1.251 1.283 RESID 18 (I): -4.118 0.204 -0.918 -2.463 ----- -0.986 RESID 19 (L): 0.435 ----- ----- -1.768 ----- 1.133 RESID 20 (P): ----- 0.019 -2.960 -1.922 -2.195 ----- RESID 21 (D): -1.483 0.041 -2.351 -3.368 -3.212 -0.983 RESID 22 (G): -0.276 ----- -0.879 -1.551 ----- 0.598 RESID 23 (T): 1.651 -0.171 -2.980 -0.222 -4.285 0.362 RESID 24 (V): -5.218 0.205 -3.347 -3.438 -0.402 -0.488 RESID 25 (D): 5.849 -0.517 -4.712 -1.913 -5.497 0.695 RESID 26 (G): -3.322 ----- -3.403 -2.014 ----- -0.369 RESID 27 (T): -3.326 0.216 -4.870 -3.459 -3.418 0.471 RESID 28 (R): 1.704 0.385 -3.256 -2.766 6.641 0.063 RESID 29 (D): 0.854 0.057 -4.003 -4.334 -3.093 0.512 RESID 30 (R): 0.408 -0.316 -3.038 -2.139 -2.055 -0.256 RESID 31 (S): -0.747 -0.070 -1.568 -1.515 -0.666 0.600 RESID 32 (D): 3.445 -0.494 -1.177 -0.250 -1.409 -0.395 RESID 33 (Q): 5.000 -0.367 -1.302 -1.450 -2.597 0.240 RESID 34 (H): 0.062 0.273 -5.009 -2.281 -4.693 1.251 RESID 35 (I): -7.596 0.810 -3.331 -3.707 -2.274 -0.790 RESID 36 (Q): 0.640 0.037 -1.982 -1.444 -3.418 -0.339 RESID 37 (L): 2.860 0.293 -2.150 -2.155 -3.498 1.210 RESID 38 (Q): -0.787 -0.112 -1.348 -2.520 -1.463 0.698 RESID 39 (L): 3.479 0.392 -2.053 -1.137 -2.486 0.182 RESID 40 (S): -2.249 -0.369 -3.389 -2.196 -19.031 0.405 RESID 41 (A): -2.743 -0.026 -2.155 -1.613 7.242 -0.509 RESID 42 (E): 2.487 -0.036 -2.850 -2.709 -2.438 -0.751 RESID 43 (S): -0.924 -0.109 -1.846 -2.357 -3.715 0.083 RESID 44 (V): -1.415 -0.094 -1.460 -0.697 -1.103 -0.382 RESID 45 (G): -0.571 ----- -2.452 -1.344 ----- 0.614 RESID 46 (E): -3.037 0.453 -2.504 -3.946 -0.731 -0.229 RESID 47 (V): -1.253 0.447 -1.361 -2.862 -1.865 0.857 RESID 48 (Y): -2.878 0.290 -2.452 -2.572 -1.707 0.031 RESID 49 (I): -2.155 0.059 -3.865 -1.479 3.595 1.261 RESID 50 (K): -4.912 0.082 -1.606 -2.693 -0.921 1.165 RESID 51 (S): -1.663 -0.312 -0.825 -1.866 -3.334 0.698 RESID 52 (T): 4.593 -0.247 -2.409 -1.624 -3.517 -0.266 RESID 53 (E): 0.609 0.102 -2.676 -2.710 -1.551 -0.085 RESID 54 (T): -9.383 0.325 -1.646 -3.516 -0.671 -0.030 RESID 55 (G): 1.362 ----- -2.793 -1.155 ----- -0.722 RESID 56 (Q): -3.200 -0.339 -3.131 -0.362 -1.982 -0.499 RESID 57 (Y): -1.673 -0.713 -2.530 -4.900 0.576 0.729 RESID 58 (L): 0.793 -0.284 -2.896 -1.716 -2.890 0.907 RESID 59 (A): -0.850 0.180 -2.374 -1.684 -0.836 0.436 RESID 60 (M): -7.446 -0.099 -1.487 -2.002 -0.491 -0.676 RESID 61 (D): 2.966 -0.270 -1.801 -1.932 -2.606 0.922 RESID 62 (T): -4.776 -0.080 -3.669 -3.084 -2.048 -0.711 RESID 63 (D): 1.857 0.321 -2.431 -4.000 -2.554 0.324 RESID 64 (G): 2.204 ----- -1.410 -1.638 ----- 0.251 RESID 65 (L): 2.591 -0.104 -1.570 -0.845 -4.847 1.206 RESID 66 (L): 1.416 0.594 -2.363 -2.720 -1.419 -1.500 RESID 67 (Y): -0.967 -0.052 -4.358 -1.601 -2.119 0.784 RESID 68 (G): -3.407 ----- -2.984 -2.982 ----- 0.391 RESID 69 (S): 1.173 0.110 -1.147 -2.620 -2.007 1.101 RESID 70 (Q): 3.255 -0.111 -3.848 -1.515 -2.107 0.454 RESID 71 (T): -5.796 0.013 ----- -3.880 ----- -0.332 RESID 72 (P): ----- -0.161 -2.512 -2.403 -5.371 ----- RESID 73 (N): -0.923 ----- ----- -1.558 ----- -0.329 RESID 74 (E): ----- 0.194 -1.261 -1.896 -2.098 0.180 RESID 75 (E): 0.370 0.069 -3.353 -1.480 -3.732 0.629 RESID 76 (C): -2.944 0.747 -2.671 -3.673 -1.805 0.233 RESID 77 (L): -3.224 0.719 -1.033 -2.858 -0.204 -0.547 RESID 78 (F): 0.823 -0.042 -2.930 -1.308 -2.699 0.965 RESID 79 (L): 0.045 -0.261 -3.445 -2.635 -4.470 1.042 RESID 80 (E): -0.385 0.277 -2.509 -3.700 0.523 -0.036 RESID 81 (R): 3.660 -0.084 -2.213 -1.510 5.241 0.669 RESID 82 (L): 0.686 0.044 -2.199 -1.753 -2.388 -0.299 RESID 83 (E): -11.228 0.377 -1.013 -3.863 2.317 -1.423 RESID 84 (E): -3.822 0.072 -1.329 -1.907 -1.302 -0.570 RESID 85 (N): 1.382 -0.066 -2.148 -2.837 -2.531 -0.259 RESID 86 (H): -6.999 -0.284 -3.375 -2.065 -6.927 0.356 RESID 87 (Y): -0.347 0.037 -3.343 -2.282 -0.769 -0.120 RESID 88 (N): 0.781 0.240 -2.357 -2.222 -1.333 1.268 RESID 89 (T): -4.644 0.149 -2.568 -2.709 -1.514 -0.314 RESID 90 (Y): -2.007 0.291 -2.402 -1.709 -1.982 1.196 RESID 91 (I): -1.044 0.170 -2.867 -3.611 -3.904 0.553 RESID 92 (S): -2.587 -0.413 -1.455 -2.983 -1.765 -0.078 RESID 93 (K): 3.877 -0.157 -1.928 -1.143 -1.719 -0.076 RESID 94 (K): 2.366 -0.110 -2.446 -1.633 -2.016 1.042 RESID 95 (H): -2.876 -0.198 -0.458 -3.022 -2.251 -0.371 RESID 96 (A): 2.215 0.017 -0.939 -0.636 -2.722 -0.652 RESID 97 (E): -1.489 0.029 -2.764 -2.364 -2.208 0.091 RESID 98 (K): -0.965 -0.083 -1.855 -2.995 -2.135 -0.527 RESID 99 (N): -2.691 -0.694 -3.858 -1.845 -1.661 0.197 RESID 100 (W): -4.297 -0.218 -3.589 -1.437 -0.621 -1.268 RESID 101 (F): 2.661 0.034 -0.967 -1.216 -2.241 -0.151 RESID 102 (V): 0.813 -0.380 -1.253 -1.175 -2.522 0.281 RESID 103 (G): 1.549 ----- -2.949 -1.187 ----- 0.818 RESID 104 (L): -0.332 0.303 -2.203 -2.658 -2.636 0.279 RESID 105 (K): -3.038 -0.047 -1.111 -2.093 ----- 0.174 RESID 106 (K): 2.774 -0.339 -3.192 -1.669 -2.518 0.334 RESID 107 (N): -1.515 0.109 -1.059 -4.986 -3.033 -0.787 RESID 108 (G): 4.945 ----- -5.065 -2.215 ----- -0.074 RESID 109 (S): -8.390 0.415 -3.311 -5.211 -1.019 -0.903 RESID 110 (C): -2.203 -0.160 -2.845 0.046 8.914 0.340 RESID 111 (K): 6.354 0.001 -4.014 -3.119 -2.342 -0.060 RESID 112 (R): 3.902 -0.412 -2.711 -1.173 -2.909 0.260 RESID 113 (G): -2.846 ----- -3.248 -1.671 ----- 1.526 RESID 114 (P): ----- 0.075 -3.533 -1.867 ----- ----- RESID 115 (R): -0.027 0.252 -1.694 -4.975 -3.109 -0.194 RESID 116 (T): 0.555 0.477 -1.571 -2.692 -0.007 0.265 RESID 117 (H): -8.865 0.085 -2.435 -1.409 -1.728 -1.139 RESID 118 (Y): 3.918 -0.168 -3.062 -1.420 -8.735 0.473 RESID 119 (G): 5.726 ----- -1.152 -2.282 ----- -0.504 RESID 120 (Q): -0.786 -0.118 0.213 -1.594 -3.632 -0.573 RESID 121 (K): 1.762 -0.292 -5.470 -1.073 -3.082 0.021 RESID 122 (A): -6.547 0.045 -6.390 -2.277 0.371 -0.328 RESID 123 (I): -10.002 0.828 -2.066 -4.160 -2.130 -1.791 RESID 124 (L): 0.932 0.342 -2.168 -3.267 -2.235 -0.140 RESID 125 (F): 2.099 0.126 -2.097 -1.927 -2.535 1.142 RESID 126 (L): 4.281 ----- ----- -3.598 ----- 1.244 RESID 127 (P): ----- 0.728 -1.466 -3.893 -2.847 ----- RESID 128 (L): 2.420 ----- 0.939 -1.964 ----- 1.272 RESID 129 (P): ----- 0.138 -2.174 -2.313 -2.443 ----- DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 121 Average Difference: 0.503 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 133 Average Difference: -0.024 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 2.734 ppm Count: 122 Average Difference: 2.489 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 2.508 ppm Count: 128 Average Difference: 2.255 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 3.535 ppm Count: 104 Average Difference: 2.011 +/- 2.921 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 122 Average Difference: -0.130 +/- 0.714 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.915 -0.915 RESID 2 (K): HA 4.270 4.270 4.543 -0.273 RESID 2 (K): C 174.300 174.300 175.847 -1.547 RESID 2 (K): CA 51.913 51.913 56.137 -4.224 RESID 2 (K): H 7.955 7.955 8.166 -0.211 RESID 3 (K): N 131.140 131.140 122.276 8.864 RESID 3 (K): HA 4.600 4.600 4.576 0.024 RESID 3 (K): CA 51.900 51.900 54.194 -2.294 RESID 3 (K): H 8.060 8.060 7.870 0.190 RESID 4 (P): HA 4.716 4.716 4.379 0.337 RESID 4 (P): C 172.359 172.359 176.059 -3.700 RESID 4 (P): CA 60.687 60.687 63.016 -2.329 RESID 4 (P): CB 30.627 30.627 32.133 -1.506 RESID 5 (K): N 119.100 119.100 118.996 0.104 RESID 5 (K): HA 5.062 5.062 5.145 -0.083 RESID 5 (K): C 171.776 171.776 175.416 -3.640 RESID 5 (K): CA 51.445 51.445 54.116 -2.671 RESID 5 (K): CB 34.945 34.945 37.570 -2.625 RESID 5 (K): H 9.357 9.357 8.207 1.150 RESID 6 (L): N 117.400 117.400 121.055 -3.655 RESID 6 (L): HA 4.984 4.984 4.775 0.209 RESID 6 (L): C 174.676 174.676 176.347 -1.671 RESID 6 (L): CA 50.259 50.259 53.885 -3.626 RESID 6 (L): CB 41.472 41.472 43.819 -2.347 RESID 6 (L): H 8.944 8.944 8.738 0.206 RESID 7 (L): N 125.000 125.000 124.536 0.464 RESID 7 (L): HA 5.083 5.083 4.617 0.466 RESID 7 (L): C 172.290 172.290 175.744 -3.454 RESID 7 (L): CA 53.596 53.596 54.305 -0.709 RESID 7 (L): H 10.297 10.297 9.061 1.236 RESID 8 (Y): N 125.000 125.000 126.866 -1.866 RESID 8 (Y): HA 4.592 4.592 4.800 -0.208 RESID 8 (Y): C 171.270 171.270 174.823 -3.553 RESID 8 (Y): CA 54.761 54.761 57.006 -2.245 RESID 8 (Y): CB 37.988 37.988 40.637 -2.649 RESID 8 (Y): H 8.483 8.483 8.376 0.107 RESID 9 (C): N 130.104 130.104 126.307 3.797 RESID 9 (C): HA 4.163 4.163 4.646 -0.483 RESID 9 (C): C 172.619 172.619 175.269 -2.650 RESID 9 (C): CA 55.588 55.588 57.427 -1.839 RESID 9 (C): CB 26.864 26.864 30.327 -3.463 RESID 9 (C): H 9.235 9.235 7.952 1.283 RESID 10 (S): N 122.600 122.600 123.330 -0.730 RESID 10 (S): HA 3.920 3.920 4.403 -0.483 RESID 10 (S): C 172.210 172.210 175.450 -3.240 RESID 10 (S): CA 57.853 57.853 60.335 -2.482 RESID 10 (S): CB 61.820 61.820 63.471 -1.651 RESID 10 (S): H 8.173 8.173 8.272 -0.099 RESID 11 (N): N 119.550 119.550 118.883 0.667 RESID 11 (N): HA 4.360 4.360 4.578 -0.218 RESID 11 (N): CA 52.430 52.430 55.166 -2.736 RESID 11 (N): H 7.450 7.450 7.697 -0.247 RESID 12 (G): N 109.300 109.300 105.925 3.375 RESID 12 (G): C 171.806 171.806 174.211 -2.405 RESID 12 (G): CA 41.915 41.915 45.264 -3.349 RESID 12 (G): H 7.096 7.096 7.888 -0.792 RESID 13 (G): N 109.300 109.300 107.996 1.304 RESID 13 (G): C 170.445 170.445 172.525 -2.080 RESID 13 (G): CA 44.272 44.272 44.419 -0.147 RESID 13 (G): H 7.096 7.096 7.971 -0.875 RESID 14 (H): N 113.600 113.600 116.462 -2.862 RESID 14 (H): HA 4.104 4.104 5.082 -0.978 RESID 14 (H): C 171.281 171.281 173.582 -2.301 RESID 14 (H): CA 54.319 54.319 54.648 -0.329 RESID 14 (H): CB 31.792 31.792 33.177 -1.385 RESID 14 (H): H 6.302 6.302 7.426 -1.124 RESID 15 (F): N 120.700 120.700 120.217 0.483 RESID 15 (F): HA 5.390 5.390 5.224 0.166 RESID 15 (F): C 173.938 173.938 176.073 -2.135 RESID 15 (F): CA 54.273 54.273 57.364 -3.091 RESID 15 (F): CB 37.632 37.632 40.431 -2.799 RESID 15 (F): H 9.298 9.298 8.980 0.318 RESID 16 (L): N 124.700 124.700 124.760 -0.060 RESID 16 (L): HA 4.394 4.394 4.393 0.001 RESID 16 (L): C 171.758 171.758 175.591 -3.833 RESID 16 (L): CA 54.440 54.440 55.315 -0.875 RESID 16 (L): CB 41.301 41.301 42.266 -0.965 RESID 16 (L): H 8.480 8.480 8.473 0.007 RESID 17 (R): N 126.971 126.971 127.728 -0.757 RESID 17 (R): HA 4.715 4.715 5.024 -0.309 RESID 17 (R): C 171.302 171.302 174.574 -3.272 RESID 17 (R): CA 53.301 53.301 54.365 -1.064 RESID 17 (R): CB 32.620 32.620 33.997 -1.377 RESID 17 (R): H 9.339 9.339 8.237 1.102 RESID 18 (I): N 120.966 120.966 125.505 -4.539 RESID 18 (I): HA 4.563 4.563 4.589 -0.026 RESID 18 (I): C 173.747 173.747 174.652 -0.905 RESID 18 (I): CA 57.903 57.903 60.413 -2.510 RESID 18 (I): H 6.989 6.989 7.911 -0.922 RESID 19 (L): N 128.097 128.097 127.613 0.484 RESID 19 (L): CA 51.419 51.419 53.263 -1.844 RESID 19 (L): H 8.940 8.940 8.335 0.605 RESID 20 (P): HA 4.319 4.319 4.296 0.023 RESID 20 (P): C 173.966 173.966 176.459 -2.493 RESID 20 (P): CA 62.710 62.710 64.974 -2.264 RESID 20 (P): CB 29.518 29.518 32.039 -2.521 RESID 21 (D): N 114.000 114.000 115.024 -1.024 RESID 21 (D): HA 4.513 4.513 4.512 0.001 RESID 21 (D): C 174.570 174.570 176.794 -2.224 RESID 21 (D): CA 51.361 51.361 54.359 -2.998 RESID 21 (D): CB 37.419 37.419 40.300 -2.881 RESID 21 (D): H 7.415 7.415 8.059 -0.644 RESID 22 (G): N 109.100 109.100 108.396 0.704 RESID 22 (G): C 172.565 172.565 173.652 -1.087 RESID 22 (G): CA 43.166 43.166 44.592 -1.426 RESID 22 (G): H 8.404 8.404 7.674 0.730 RESID 23 (T): N 116.800 116.800 115.594 1.206 RESID 23 (T): HA 4.489 4.489 4.682 -0.193 RESID 23 (T): C 170.170 170.170 172.817 -2.647 RESID 23 (T): CA 61.304 61.304 61.538 -0.234 RESID 23 (T): CB 67.455 67.455 72.201 -4.746 RESID 23 (T): H 7.894 7.894 7.488 0.406 RESID 24 (V): N 123.100 123.100 127.520 -4.420 RESID 24 (V): HA 5.084 5.084 4.912 0.172 RESID 24 (V): C 171.629 171.629 174.905 -3.276 RESID 24 (V): CA 58.203 58.203 61.164 -2.961 RESID 24 (V): CB 31.847 31.847 32.753 -0.906 RESID 24 (V): H 7.792 7.792 8.636 -0.844 RESID 25 (D): N 131.200 131.200 125.105 6.095 RESID 25 (D): HA 4.313 4.313 4.829 -0.516 RESID 25 (D): C 170.281 170.281 174.914 -4.633 RESID 25 (D): CA 50.847 50.847 52.806 -1.959 RESID 25 (D): CB 38.730 38.730 44.002 -5.272 RESID 25 (D): H 8.906 8.906 8.459 0.447 RESID 26 (G): N 102.500 102.500 105.749 -3.249 RESID 26 (G): C 169.975 169.975 173.399 -3.424 RESID 26 (G): CA 42.057 42.057 44.103 -2.046 RESID 26 (G): H 7.891 7.891 8.298 -0.407 RESID 27 (T): N 112.700 112.700 115.647 -2.947 RESID 27 (T): HA 5.189 5.189 4.957 0.232 RESID 27 (T): C 170.554 170.554 175.536 -4.982 RESID 27 (T): CA 56.740 56.740 59.892 -3.151 RESID 27 (T): CB 67.326 67.326 70.833 -3.507 RESID 27 (T): H 8.529 8.529 8.137 0.392 RESID 28 (R): N 127.500 127.500 126.133 1.367 RESID 28 (R): HA 4.691 4.691 4.419 0.272 RESID 28 (R): C 173.450 173.450 176.727 -3.277 RESID 28 (R): CA 54.938 54.938 57.211 -2.273 RESID 28 (R): CB 37.260 37.260 30.735 6.525 RESID 28 (R): H 8.993 8.993 8.830 0.163 RESID 29 (D): N 121.000 121.000 120.110 0.890 RESID 29 (D): HA 4.661 4.661 4.640 0.021 RESID 29 (D): C 172.275 172.275 176.176 -3.901 RESID 29 (D): CA 50.779 50.779 54.866 -4.087 RESID 29 (D): CB 38.511 38.511 41.721 -3.210 RESID 29 (D): H 8.323 8.323 7.840 0.483 RESID 30 (R): N 126.100 126.100 124.477 1.623 RESID 30 (R): HA 3.592 3.592 3.869 -0.277 RESID 30 (R): C 173.454 173.454 176.402 -2.948 RESID 30 (R): CA 54.924 54.924 57.429 -2.505 RESID 30 (R): CB 28.367 28.367 30.648 -2.280 RESID 30 (R): H 8.342 8.342 8.574 -0.232 RESID 31 (S): N 113.600 113.600 114.476 -0.876 RESID 31 (S): HA 4.397 4.397 4.438 -0.041 RESID 31 (S): C 171.758 171.758 173.393 -1.635 RESID 31 (S): CA 55.918 55.918 58.117 -2.199 RESID 31 (S): CB 61.807 61.807 62.479 -0.672 RESID 31 (S): H 8.379 8.379 7.779 0.600 RESID 32 (D): N 125.000 125.000 122.278 2.722 RESID 32 (D): HA 4.276 4.276 4.763 -0.487 RESID 32 (D): C 174.497 174.497 176.418 -1.921 RESID 32 (D): CA 53.116 53.116 53.465 -0.349 RESID 32 (D): CB 41.585 41.585 43.276 -1.691 RESID 32 (D): H 7.105 7.105 7.585 -0.480 RESID 33 (Q): N 124.700 124.700 121.134 3.566 RESID 33 (Q): HA 4.061 4.061 4.435 -0.374 RESID 33 (Q): C 174.900 174.900 175.730 -0.830 RESID 33 (Q): CA 55.127 55.127 56.098 -0.971 RESID 33 (Q): CB 26.601 26.601 28.772 -2.171 RESID 33 (Q): H 8.775 8.775 8.629 0.146 RESID 34 (H): N 116.700 116.700 115.405 1.295 RESID 34 (H): HA 4.885 4.885 4.719 0.166 RESID 34 (H): C 172.307 172.307 176.357 -4.050 RESID 34 (H): CA 55.739 55.739 56.489 -0.750 RESID 34 (H): CB 26.065 26.065 31.170 -5.105 RESID 34 (H): H 9.681 9.681 8.215 1.466 RESID 35 (I): N 108.600 108.600 115.592 -6.992 RESID 35 (I): HA 5.114 5.114 4.474 0.640 RESID 35 (I): C 172.249 172.249 175.699 -3.450 RESID 35 (I): CA 58.395 58.395 61.556 -3.162 RESID 35 (I): CB 35.989 35.989 38.606 -2.617 RESID 35 (I): H 6.711 6.711 7.342 -0.631 RESID 36 (Q): N 120.018 120.018 119.950 0.068 RESID 36 (Q): HA 4.261 4.261 4.217 0.044 RESID 36 (Q): C 172.952 172.952 175.017 -2.065 RESID 36 (Q): CA 55.111 55.111 56.874 -1.763 RESID 36 (Q): CB 25.190 25.190 28.668 -3.478 RESID 36 (Q): H 7.178 7.178 7.569 -0.391 RESID 37 (L): N 127.600 127.600 125.162 2.438 RESID 37 (L): HA 5.315 5.315 5.023 0.292 RESID 37 (L): C 172.877 172.877 175.076 -2.199 RESID 37 (L): CA 51.329 51.329 53.617 -2.288 RESID 37 (L): CB 42.165 42.165 44.801 -2.636 RESID 37 (L): H 9.110 9.110 8.074 1.036 RESID 38 (Q): N 120.583 120.583 123.936 -3.353 RESID 38 (Q): HA 4.623 4.623 4.655 -0.032 RESID 38 (Q): C 172.676 172.676 174.518 -1.842 RESID 38 (Q): CA 51.810 51.810 54.349 -2.539 RESID 38 (Q): CB 29.259 29.259 29.523 -0.264 RESID 38 (Q): H 9.556 9.556 8.532 1.024 RESID 39 (L): N 131.700 131.700 129.232 2.468 RESID 39 (L): HA 5.506 5.506 5.040 0.466 RESID 39 (L): C 174.601 174.601 177.181 -2.580 RESID 39 (L): CA 53.062 53.062 54.569 -1.507 RESID 39 (L): CB 40.765 40.765 43.135 -2.370 RESID 39 (L): H 8.926 8.926 8.577 0.349 RESID 40 (S): N 115.900 115.900 119.929 -4.029 RESID 40 (S): HA 4.676 4.676 4.753 -0.077 RESID 40 (S): C 170.046 170.046 173.207 -3.161 RESID 40 (S): CA 54.925 54.925 57.208 -2.283 RESID 40 (S): CB 46.694 46.694 65.760 -19.066 RESID 40 (S): H 8.569 8.569 8.315 0.255 RESID 41 (A): N 125.900 125.900 128.528 -2.628 RESID 41 (A): HA 5.016 5.016 4.622 0.394 RESID 41 (A): C 175.352 175.352 177.362 -2.010 RESID 41 (A): CA 49.309 49.309 50.930 -1.621 RESID 41 (A): CB 27.376 27.376 19.890 7.486 RESID 41 (A): H 8.357 8.357 8.602 -0.245 RESID 42 (E): N 125.400 125.400 122.651 2.749 RESID 42 (E): HA 4.444 4.444 4.458 -0.014 RESID 42 (E): C 174.014 174.014 176.626 -2.612 RESID 42 (E): CA 54.611 54.611 57.105 -2.494 RESID 42 (E): CB 28.181 28.181 30.819 -2.638 RESID 42 (E): H 8.485 8.485 9.095 -0.610 RESID 43 (S): N 113.900 113.900 115.298 -1.398 RESID 43 (S): HA 4.516 4.516 4.673 -0.157 RESID 43 (S): C 171.119 171.119 173.487 -2.368 RESID 43 (S): CA 55.014 55.014 57.422 -2.408 RESID 43 (S): CB 61.687 61.687 64.934 -3.247 RESID 43 (S): H 8.020 8.020 7.791 0.229 RESID 44 (V): N 121.100 121.100 123.085 -1.985 RESID 44 (V): HA 3.868 3.868 3.931 -0.063 RESID 44 (V): C 175.533 175.533 176.677 -1.144 RESID 44 (V): CA 62.838 62.838 63.163 -0.325 RESID 44 (V): CB 28.991 28.991 30.467 -1.476 RESID 44 (V): H 8.113 8.113 8.296 -0.182 RESID 45 (G): N 115.545 115.545 114.968 0.577 RESID 45 (G): C 170.948 170.948 173.292 -2.344 RESID 45 (G): CA 43.553 43.553 44.735 -1.182 RESID 45 (G): H 8.807 8.807 8.209 0.598 RESID 46 (E): N 121.200 121.200 123.786 -2.586 RESID 46 (E): HA 5.442 5.442 5.085 0.357 RESID 46 (E): C 173.583 173.583 175.615 -2.032 RESID 46 (E): CA 52.751 52.751 56.152 -3.401 RESID 46 (E): CB 29.432 29.432 31.076 -1.645 RESID 46 (E): H 7.985 7.985 7.599 0.386 RESID 47 (V): N 116.400 116.400 118.494 -2.094 RESID 47 (V): HA 5.505 5.505 4.745 0.760 RESID 47 (V): C 172.960 172.960 173.892 -0.932 RESID 47 (V): CA 56.846 56.846 60.140 -3.294 RESID 47 (V): CB 33.714 33.714 35.137 -1.423 RESID 47 (V): H 9.560 9.560 8.607 0.953 RESID 48 (Y): N 117.400 117.400 122.136 -4.736 RESID 48 (Y): HA 5.290 5.290 4.929 0.361 RESID 48 (Y): C 173.423 173.423 175.469 -2.046 RESID 48 (Y): CA 54.331 54.331 56.889 -2.558 RESID 48 (Y): CB 39.296 39.296 40.357 -1.061 RESID 48 (Y): H 8.415 8.415 8.392 0.023 RESID 49 (I): N 123.100 123.100 126.366 -3.266 RESID 49 (I): HA 4.341 4.341 4.272 0.069 RESID 49 (I): C 170.853 170.853 174.114 -3.261 RESID 49 (I): CA 59.573 59.573 61.336 -1.763 RESID 49 (I): CB 40.504 40.504 37.502 3.002 RESID 49 (I): H 10.532 10.532 9.121 1.411 RESID 50 (K): N 122.800 122.800 128.280 -5.480 RESID 50 (K): HA 4.991 4.991 4.914 0.077 RESID 50 (K): C 173.759 173.759 175.358 -1.599 RESID 50 (K): CA 51.179 51.179 53.970 -2.791 RESID 50 (K): CB 34.816 34.816 36.121 -1.305 RESID 50 (K): H 9.111 9.111 8.180 0.931 RESID 51 (S): N 117.579 117.579 117.903 -0.324 RESID 51 (S): HA 4.666 4.666 4.977 -0.311 RESID 51 (S): C 175.084 175.084 175.980 -0.896 RESID 51 (S): CA 55.043 55.043 56.952 -1.909 RESID 51 (S): CB 61.065 61.065 64.712 -3.647 RESID 51 (S): H 8.920 8.920 8.218 0.702 RESID 52 (T): N 123.200 123.200 118.692 4.508 RESID 52 (T): HA 3.996 3.996 4.293 -0.297 RESID 52 (T): C 173.566 173.566 175.812 -2.246 RESID 52 (T): CA 62.792 62.792 64.104 -1.312 RESID 52 (T): CB 65.611 65.611 69.224 -3.613 RESID 52 (T): H 8.342 8.342 8.503 -0.161 RESID 53 (E): N 122.000 122.000 121.516 0.484 RESID 53 (E): HA 4.311 4.311 4.273 0.038 RESID 53 (E): C 175.327 175.327 178.117 -2.790 RESID 53 (E): CA 55.889 55.889 58.392 -2.503 RESID 53 (E): CB 28.359 28.359 30.039 -1.680 RESID 53 (E): H 8.312 8.312 8.130 0.182 RESID 54 (T): N 103.100 103.100 112.978 -9.878 RESID 54 (T): HA 4.681 4.681 4.311 0.370 RESID 54 (T): C 173.942 173.942 175.850 -1.908 RESID 54 (T): CA 58.555 58.555 62.429 -3.874 RESID 54 (T): CB 69.030 69.030 69.416 -0.386 RESID 54 (T): H 7.724 7.724 7.942 -0.218 RESID 55 (G): N 110.700 110.700 109.091 1.609 RESID 55 (G): C 170.694 170.694 173.670 -2.976 RESID 55 (G): CA 43.594 43.594 44.864 -1.270 RESID 55 (G): H 7.643 7.643 8.398 -0.755 RESID 56 (Q): N 115.000 115.000 118.241 -3.241 RESID 56 (Q): HA 4.311 4.311 4.592 -0.281 RESID 56 (Q): C 172.141 172.141 175.330 -3.189 RESID 56 (Q): CA 53.898 53.898 54.417 -0.519 RESID 56 (Q): CB 30.456 30.456 31.834 -1.378 RESID 56 (Q): H 7.281 7.281 7.540 -0.259 RESID 57 (Y): N 119.400 119.400 120.838 -1.438 RESID 57 (Y): HA 4.128 4.128 5.010 -0.882 RESID 57 (Y): C 173.320 173.320 175.705 -2.385 RESID 57 (Y): CA 53.356 53.356 58.074 -4.718 RESID 57 (Y): CB 40.466 40.466 39.869 0.597 RESID 57 (Y): H 9.254 9.254 8.913 0.341 RESID 58 (L): N 123.600 123.600 122.768 0.832 RESID 58 (L): HA 4.128 4.128 4.509 -0.381 RESID 58 (L): C 172.320 172.320 175.531 -3.211 RESID 58 (L): CA 53.256 53.256 54.712 -1.456 RESID 58 (L): CB 40.466 40.466 43.924 -3.458 RESID 58 (L): H 9.126 9.126 8.682 0.444 RESID 59 (A): N 126.947 126.947 126.320 0.627 RESID 59 (A): HA 5.124 5.124 4.825 0.299 RESID 59 (A): C 172.722 172.722 174.874 -2.152 RESID 59 (A): CA 48.450 48.450 51.245 -2.795 RESID 59 (A): CB 21.261 21.261 22.228 -0.967 RESID 59 (A): H 8.656 8.656 7.914 0.742 RESID 60 (M): N 116.602 116.602 122.635 -6.033 RESID 60 (M): HA 5.527 5.527 5.618 -0.091 RESID 60 (M): C 173.753 173.753 175.153 -1.400 RESID 60 (M): CA 52.251 52.251 54.466 -2.215 RESID 60 (M): CB 35.046 35.046 35.855 -0.809 RESID 60 (M): H 7.521 7.521 8.295 -0.774 RESID 61 (D): N 128.445 128.445 125.317 3.128 RESID 61 (D): HA 5.046 5.046 5.293 -0.247 RESID 61 (D): C 175.800 175.800 177.230 -1.430 RESID 61 (D): CA 51.480 51.480 53.489 -2.009 RESID 61 (D): CB 39.346 39.346 42.163 -2.817 RESID 61 (D): H 9.159 9.159 8.212 0.947 RESID 62 (T): N 107.806 107.806 112.885 -5.079 RESID 62 (T): HA 4.134 4.134 4.079 0.055 RESID 62 (T): C 172.355 172.355 175.450 -3.095 RESID 62 (T): CA 62.626 62.626 64.756 -2.130 RESID 62 (T): CB 66.955 66.955 69.010 -2.055 RESID 62 (T): H 7.972 7.972 8.693 -0.721 RESID 63 (D): N 119.831 119.831 117.817 2.014 RESID 63 (D): HA 4.964 4.964 4.580 0.384 RESID 63 (D): C 174.438 174.438 175.907 -1.469 RESID 63 (D): CA 51.865 51.865 55.757 -3.892 RESID 63 (D): CB 39.182 39.182 41.576 -2.394 RESID 63 (D): H 8.333 8.333 7.937 0.396 RESID 64 (G): N 109.142 109.142 105.689 3.453 RESID 64 (G): C 171.248 171.248 173.031 -1.783 RESID 64 (G): CA 42.923 42.923 44.459 -1.536 RESID 64 (G): H 8.264 8.264 7.621 0.643 RESID 65 (L): N 123.137 123.137 120.152 2.985 RESID 65 (L): HA 4.529 4.529 4.649 -0.120 RESID 65 (L): C 174.507 174.507 176.027 -1.520 RESID 65 (L): CA 52.224 52.224 53.204 -0.980 RESID 65 (L): CB 40.557 40.557 45.353 -4.796 RESID 65 (L): H 8.636 8.636 7.412 1.224 RESID 66 (L): N 124.493 124.493 122.982 1.511 RESID 66 (L): HA 5.714 5.714 5.344 0.370 RESID 66 (L): C 174.070 174.070 176.440 -2.370 RESID 66 (L): CA 51.635 51.635 54.238 -2.603 RESID 66 (L): CB 40.474 40.474 42.597 -2.123 RESID 66 (L): H 7.431 7.431 8.938 -1.507 RESID 67 (Y): N 120.360 120.360 120.612 -0.252 RESID 67 (Y): HA 5.023 5.023 5.051 -0.028 RESID 67 (Y): C 169.640 169.640 174.203 -4.563 RESID 67 (Y): CA 54.076 54.076 55.839 -1.763 RESID 67 (Y): CB 38.903 38.903 40.793 -1.890 RESID 67 (Y): H 9.237 9.237 8.083 1.154 RESID 68 (G): N 105.646 105.646 109.431 -3.785 RESID 68 (G): C 170.551 170.551 173.660 -3.109 RESID 68 (G): CA 41.569 41.569 44.375 -2.806 RESID 68 (G): H 8.928 8.928 8.387 0.541 RESID 69 (S): N 120.100 120.100 119.303 0.797 RESID 69 (S): HA 4.966 4.966 4.744 0.223 RESID 69 (S): C 174.219 174.219 175.310 -1.091 RESID 69 (S): CA 53.737 53.737 56.731 -2.994 RESID 69 (S): CB 63.042 63.042 64.632 -1.590 RESID 69 (S): H 9.608 9.608 8.435 1.173 RESID 70 (Q): N 127.339 127.339 122.692 4.647 RESID 70 (Q): HA 4.286 4.286 4.408 -0.122 RESID 70 (Q): C 173.241 173.241 177.210 -3.969 RESID 70 (Q): CA 56.139 56.139 57.747 -1.608 RESID 70 (Q): CB 27.092 27.092 29.183 -2.091 RESID 70 (Q): H 9.343 9.343 8.808 0.535 RESID 71 (T): N 108.100 108.100 113.800 -5.700 RESID 71 (T): HA 4.780 4.780 4.739 0.041 RESID 71 (T): CA 55.203 55.203 59.222 -4.019 RESID 71 (T): H 7.532 7.532 8.027 -0.495 RESID 72 (P): HA 4.173 4.173 4.385 -0.211 RESID 72 (P): C 172.920 172.920 175.597 -2.677 RESID 72 (P): CA 60.050 60.050 62.203 -2.154 RESID 72 (P): CB 26.678 26.678 31.934 -5.256 RESID 73 (N): N 119.200 119.200 119.320 -0.120 RESID 73 (N): CA 49.994 49.994 51.666 -1.672 RESID 73 (N): H 7.321 7.321 7.647 -0.326 RESID 74 (E): HA 4.130 4.130 3.867 0.263 RESID 74 (E): C 176.352 176.352 177.925 -1.573 RESID 74 (E): CA 57.131 57.131 59.129 -1.998 RESID 74 (E): CB 27.005 27.005 29.087 -2.083 RESID 74 (E): H 9.030 9.030 8.838 0.192 RESID 75 (E): N 119.200 119.200 119.515 -0.315 RESID 75 (E): HA 4.206 4.206 4.133 0.073 RESID 75 (E): C 173.866 173.866 177.766 -3.900 RESID 75 (E): CA 56.343 56.343 58.243 -1.900 RESID 75 (E): CB 26.028 26.028 29.811 -3.784 RESID 75 (E): H 8.574 8.574 8.040 0.534 RESID 76 (C): N 113.800 113.800 115.713 -1.913 RESID 76 (C): HA 5.426 5.426 4.377 1.049 RESID 76 (C): C 170.849 170.849 174.404 -3.555 RESID 76 (C): CA 55.635 55.635 59.821 -4.186 RESID 76 (C): CB 26.036 26.036 27.561 -1.525 RESID 76 (C): H 7.727 7.727 7.430 0.297 RESID 77 (L): N 118.069 118.069 121.049 -2.980 RESID 77 (L): HA 4.555 4.555 3.696 0.859 RESID 77 (L): C 173.882 173.882 175.274 -1.392 RESID 77 (L): CA 51.793 51.793 55.180 -3.387 RESID 77 (L): CB 42.123 42.123 41.767 0.356 RESID 77 (L): H 6.241 6.241 6.794 -0.553 RESID 78 (F): N 122.377 122.377 121.352 1.025 RESID 78 (F): HA 5.169 5.169 5.325 -0.156 RESID 78 (F): C 171.853 171.853 174.725 -2.872 RESID 78 (F): CA 54.917 54.917 56.220 -1.303 RESID 78 (F): CB 40.597 40.597 43.325 -2.728 RESID 78 (F): H 9.067 9.067 7.925 1.142 RESID 79 (L): N 122.126 122.126 122.268 -0.142 RESID 79 (L): HA 4.686 4.686 5.060 -0.374 RESID 79 (L): C 173.055 173.055 176.361 -3.306 RESID 79 (L): CA 51.232 51.232 53.851 -2.619 RESID 79 (L): CB 38.511 38.511 43.227 -4.716 RESID 79 (L): H 9.958 9.958 9.085 0.873 RESID 80 (E): N 126.300 126.300 126.595 -0.295 RESID 80 (E): HA 4.832 4.832 4.942 -0.111 RESID 80 (E): C 173.355 173.355 175.780 -2.425 RESID 80 (E): CA 52.558 52.558 56.430 -3.872 RESID 80 (E): CB 30.892 30.892 31.332 -0.440 RESID 80 (E): H 8.347 8.347 8.554 -0.207 RESID 81 (R): N 129.522 129.522 124.167 5.355 RESID 81 (R): HA 4.659 4.659 4.725 -0.066 RESID 81 (R): C 172.258 172.258 174.581 -2.323 RESID 81 (R): CA 52.288 52.288 53.511 -1.223 RESID 81 (R): CB 38.588 38.588 33.383 5.205 RESID 81 (R): H 8.840 8.840 8.713 0.127 RESID 82 (L): N 125.700 125.700 122.773 2.927 RESID 82 (L): HA 4.875 4.875 4.792 0.083 RESID 82 (L): C 174.567 174.567 176.811 -2.244 RESID 82 (L): CA 52.631 52.631 54.240 -1.609 RESID 82 (L): CB 40.304 40.304 42.699 -2.395 RESID 82 (L): H 8.347 8.347 8.596 -0.249 RESID 83 (E): N 116.100 116.100 127.359 -11.259 RESID 83 (E): HA 4.974 4.974 4.698 0.276 RESID 83 (E): C 174.885 174.885 175.560 -0.675 RESID 83 (E): CA 51.723 51.723 54.831 -3.108 RESID 83 (E): CB 33.703 33.703 32.141 1.562 RESID 83 (E): H 7.204 7.204 8.673 -1.469 RESID 84 (E): N 120.300 120.300 124.704 -4.404 RESID 84 (E): HA 4.112 4.112 4.027 0.085 RESID 84 (E): C 174.261 174.261 175.231 -0.970 RESID 84 (E): CA 55.553 55.553 57.105 -1.552 RESID 84 (E): CB 27.117 27.117 28.151 -1.034 RESID 84 (E): H 8.626 8.626 9.095 -0.469 RESID 85 (N): N 114.800 114.800 113.667 1.133 RESID 85 (N): HA 4.343 4.343 4.499 -0.156 RESID 85 (N): C 172.203 172.203 174.517 -2.314 RESID 85 (N): CA 51.788 51.788 54.598 -2.810 RESID 85 (N): CB 35.301 35.301 37.941 -2.640 RESID 85 (N): H 8.429 8.429 8.626 -0.197 RESID 86 (H): N 108.737 108.737 116.088 -7.351 RESID 86 (H): HA 4.260 4.260 4.554 -0.294 RESID 86 (H): C 171.039 171.039 174.719 -3.680 RESID 86 (H): CA 55.255 55.255 57.151 -1.895 RESID 86 (H): CB 24.858 24.858 31.830 -6.972 RESID 86 (H): H 8.081 8.081 7.801 0.280 RESID 87 (Y): N 117.738 117.738 118.142 -0.404 RESID 87 (Y): HA 4.836 4.836 4.627 0.209 RESID 87 (Y): C 171.983 171.983 175.229 -3.246 RESID 87 (Y): CA 56.163 56.163 58.902 -2.739 RESID 87 (Y): CB 38.643 38.643 39.436 -0.793 RESID 87 (Y): H 7.632 7.632 7.838 -0.206 RESID 88 (N): N 118.891 118.891 118.437 0.454 RESID 88 (N): HA 5.837 5.837 5.465 0.372 RESID 88 (N): C 172.471 172.471 174.639 -2.168 RESID 88 (N): CA 50.063 50.063 52.684 -2.621 RESID 88 (N): CB 40.242 40.242 41.174 -0.932 RESID 88 (N): H 9.840 9.840 8.499 1.341 RESID 89 (T): N 108.521 108.521 115.501 -6.980 RESID 89 (T): HA 5.127 5.127 4.862 0.265 RESID 89 (T): C 170.548 170.548 173.326 -2.778 RESID 89 (T): CA 57.357 57.357 60.071 -2.714 RESID 89 (T): CB 70.868 70.868 71.761 -0.893 RESID 89 (T): H 8.380 8.380 8.450 -0.070 RESID 90 (Y): N 119.000 119.000 121.421 -2.421 RESID 90 (Y): HA 5.472 5.472 5.286 0.186 RESID 90 (Y): C 172.442 172.442 175.180 -2.738 RESID 90 (Y): CA 55.106 55.106 56.846 -1.740 RESID 90 (Y): CB 39.047 39.047 41.646 -2.599 RESID 90 (Y): H 10.247 10.247 8.945 1.302 RESID 91 (I): N 122.546 122.546 119.946 2.600 RESID 91 (I): HA 4.673 4.673 4.523 0.150 RESID 91 (I): C 172.924 172.924 175.406 -2.482 RESID 91 (I): CA 56.346 56.346 59.665 -3.319 RESID 91 (I): CB 36.627 36.627 41.959 -5.332 RESID 91 (I): H 8.781 8.781 8.541 0.240 RESID 92 (S): N 120.200 120.200 120.652 -0.452 RESID 92 (S): HA 4.016 4.016 4.521 -0.505 RESID 92 (S): C 172.863 172.863 174.481 -1.618 RESID 92 (S): CA 55.781 55.781 58.356 -2.575 RESID 92 (S): CB 62.382 62.382 64.189 -1.807 RESID 92 (S): H 8.191 8.191 8.322 -0.131 RESID 93 (K): N 130.618 130.618 127.100 3.518 RESID 93 (K): HA 3.779 3.779 3.946 -0.167 RESID 93 (K): C 176.938 176.938 178.699 -1.761 RESID 93 (K): CA 57.942 57.942 59.208 -1.266 RESID 93 (K): CB 30.889 30.889 32.486 -1.597 RESID 93 (K): H 7.993 7.993 7.988 0.005 RESID 94 (K): N 120.044 120.044 117.394 2.650 RESID 94 (K): HA 3.851 3.851 3.970 -0.119 RESID 94 (K): C 174.491 174.491 177.597 -3.106 RESID 94 (K): CA 55.868 55.868 57.659 -1.791 RESID 94 (K): CB 30.329 30.329 32.502 -2.173 RESID 94 (K): H 8.616 8.616 8.097 0.519 RESID 95 (H): N 114.486 114.486 118.265 -3.779 RESID 95 (H): HA 4.604 4.604 4.744 -0.140 RESID 95 (H): C 173.734 173.734 173.543 0.191 RESID 95 (H): CA 51.180 51.180 54.625 -3.445 RESID 95 (H): CB 26.844 26.844 28.876 -2.032 RESID 95 (H): H 7.249 7.249 7.590 -0.341 RESID 96 (A): N 125.204 125.204 124.391 0.813 RESID 96 (A): HA 4.131 4.131 4.254 -0.123 RESID 96 (A): C 178.508 178.508 179.054 -0.546 RESID 96 (A): CA 53.758 53.758 53.764 -0.006 RESID 96 (A): CB 16.578 16.578 19.820 -3.241 RESID 96 (A): H 7.104 7.104 7.909 -0.805 RESID 97 (E): N 118.007 118.007 119.457 -1.450 RESID 97 (E): HA 4.063 4.063 4.025 0.038 RESID 97 (E): C 174.813 174.813 177.465 -2.652 RESID 97 (E): CA 56.153 56.153 58.420 -2.267 RESID 97 (E): CB 26.241 26.241 28.381 -2.140 RESID 97 (E): H 8.857 8.857 8.695 0.162 RESID 98 (K): N 116.241 116.241 117.253 -1.012 RESID 98 (K): HA 4.280 4.280 4.332 -0.052 RESID 98 (K): C 173.361 173.361 175.107 -1.746 RESID 98 (K): CA 52.852 52.852 55.830 -2.978 RESID 98 (K): CB 29.959 29.959 32.166 -2.207 RESID 98 (K): H 7.196 7.196 7.638 -0.442 RESID 99 (N): N 113.000 113.000 116.086 -3.086 RESID 99 (N): HA 3.772 3.772 4.356 -0.584 RESID 99 (N): C 170.506 170.506 174.020 -3.514 RESID 99 (N): CA 52.240 52.240 53.887 -1.647 RESID 99 (N): CB 35.289 35.289 36.781 -1.492 RESID 99 (N): H 7.842 7.842 7.592 0.250 RESID 100 (W): N 116.000 116.000 119.386 -3.386 RESID 100 (W): HA 4.816 4.816 5.201 -0.385 RESID 100 (W): C 171.701 171.701 175.282 -3.581 RESID 100 (W): CA 53.179 53.179 54.121 -0.942 RESID 100 (W): CB 28.228 28.228 29.166 -0.938 RESID 100 (W): H 6.369 6.369 7.508 -1.139 RESID 101 (F): N 124.185 124.185 121.200 2.985 RESID 101 (F): HA 5.373 5.373 5.440 -0.067 RESID 101 (F): C 175.044 175.044 176.477 -1.433 RESID 101 (F): CA 55.472 55.472 56.323 -0.851 RESID 101 (F): CB 39.220 39.220 42.123 -2.903 RESID 101 (F): H 8.026 8.026 8.198 -0.172 RESID 102 (V): N 120.282 120.282 120.654 -0.372 RESID 102 (V): HA 3.939 3.939 4.306 -0.367 RESID 102 (V): C 174.220 174.220 175.138 -0.918 RESID 102 (V): CA 60.975 60.975 62.267 -1.292 RESID 102 (V): CB 30.243 30.243 32.629 -2.386 RESID 102 (V): H 8.499 8.499 8.285 0.214 RESID 103 (G): N 114.668 114.668 112.845 1.823 RESID 103 (G): C 169.388 169.388 172.319 -2.931 RESID 103 (G): CA 43.802 43.802 44.989 -1.187 RESID 103 (G): H 8.996 8.996 8.188 0.808 RESID 104 (L): N 119.100 119.100 119.833 -0.733 RESID 104 (L): HA 4.959 4.959 4.647 0.312 RESID 104 (L): C 174.252 174.252 175.502 -1.250 RESID 104 (L): CA 51.207 51.207 53.868 -2.661 RESID 104 (L): CB 43.579 43.579 46.219 -2.640 RESID 104 (L): H 8.118 8.118 7.687 0.431 RESID 105 (K): N 118.900 118.900 121.574 -2.674 RESID 105 (K): HA 4.215 4.215 4.183 0.032 RESID 105 (K): C 176.404 176.404 177.858 -1.454 RESID 105 (K): CA 54.035 54.035 56.413 -2.378 RESID 105 (K): H 8.847 8.847 8.668 0.179 RESID 106 (K): N 122.172 122.172 118.964 3.208 RESID 106 (K): HA 3.624 3.624 3.926 -0.302 RESID 106 (K): C 174.499 174.499 177.865 -3.366 RESID 106 (K): CA 57.672 57.672 59.531 -1.859 RESID 106 (K): CB 29.780 29.780 32.342 -2.562 RESID 106 (K): H 8.980 8.980 8.683 0.297 RESID 107 (N): N 112.743 112.743 114.696 -1.953 RESID 107 (N): HA 4.678 4.678 4.582 0.096 RESID 107 (N): C 174.511 174.511 175.946 -1.435 RESID 107 (N): CA 49.523 49.523 54.967 -5.444 RESID 107 (N): CB 35.121 35.121 38.279 -3.159 RESID 107 (N): H 7.352 7.352 8.271 -0.919 RESID 108 (G): N 109.900 109.900 105.716 4.184 RESID 108 (G): C 169.305 169.305 173.683 -4.378 RESID 108 (G): CA 42.207 42.207 44.290 -2.083 RESID 108 (G): H 7.656 7.656 7.926 -0.270 RESID 109 (S): N 112.357 112.357 119.161 -6.804 RESID 109 (S): HA 4.755 4.755 4.396 0.359 RESID 109 (S): C 171.244 171.244 174.612 -3.368 RESID 109 (S): CA 55.139 55.139 58.982 -3.843 RESID 109 (S): CB 62.749 62.749 63.731 -0.982 RESID 109 (S): H 7.280 7.280 8.026 -0.746 RESID 110 (C): N 119.883 119.883 120.724 -0.841 RESID 110 (C): HA 4.296 4.296 4.568 -0.272 RESID 110 (C): C 172.131 172.131 174.808 -2.677 RESID 110 (C): CA 57.858 57.858 58.323 -0.465 RESID 110 (C): CB 37.322 37.322 29.271 8.051 RESID 110 (C): H 9.070 9.070 8.743 0.327 RESID 111 (K): N 128.642 128.642 120.992 7.650 RESID 111 (K): HA 4.380 4.380 4.340 0.040 RESID 111 (K): C 172.265 172.265 176.206 -3.941 RESID 111 (K): CA 52.117 52.117 55.034 -2.917 RESID 111 (K): CB 30.980 30.980 33.376 -2.396 RESID 111 (K): H 8.095 8.095 8.251 -0.156 RESID 112 (R): N 124.700 124.700 119.837 4.863 RESID 112 (R): HA 4.252 4.252 4.578 -0.326 RESID 112 (R): C 175.240 175.240 178.087 -2.847 RESID 112 (R): CA 54.295 54.295 55.584 -1.289 RESID 112 (R): CB 28.927 28.927 31.882 -2.955 RESID 112 (R): H 8.566 8.566 8.236 0.330 RESID 113 (G): N 106.636 106.636 109.960 -3.324 RESID 113 (G): C 169.610 169.610 172.913 -3.303 RESID 113 (G): CA 44.552 44.552 46.429 -1.877 RESID 113 (G): H 9.408 9.408 7.954 1.454 RESID 114 (P): HA 4.321 4.321 4.297 0.024 RESID 114 (P): C 174.543 174.543 178.163 -3.620 RESID 114 (P): CA 62.529 62.529 64.375 -1.846 RESID 115 (R): N 114.500 114.500 115.274 -0.774 RESID 115 (R): HA 4.508 4.508 4.212 0.296 RESID 115 (R): C 174.680 174.680 176.587 -1.907 RESID 115 (R): CA 52.011 52.011 57.260 -5.249 RESID 115 (R): CB 27.143 27.143 30.129 -2.986 RESID 115 (R): H 8.067 8.067 8.224 -0.157 RESID 116 (T): N 111.716 111.716 110.742 0.974 RESID 116 (T): HA 5.198 5.198 4.588 0.610 RESID 116 (T): C 172.573 172.573 173.936 -1.363 RESID 116 (T): CA 58.712 58.712 61.590 -2.878 RESID 116 (T): CB 70.086 70.086 70.347 -0.261 RESID 116 (T): H 7.643 7.643 7.413 0.230 RESID 117 (H): N 112.914 112.914 121.130 -8.216 RESID 117 (H): HA 4.868 4.868 4.780 0.088 RESID 117 (H): C 170.344 170.344 172.731 -2.387 RESID 117 (H): CA 53.291 53.291 54.836 -1.544 RESID 117 (H): CB 29.133 29.133 30.774 -1.641 RESID 117 (H): H 7.091 7.091 7.921 -0.830 RESID 118 (Y): N 123.051 123.051 119.133 3.918 RESID 118 (Y): HA 3.897 3.897 4.095 -0.198 RESID 118 (Y): C 174.446 174.446 177.440 -2.994 RESID 118 (Y): CA 58.801 58.801 60.130 -1.329 RESID 118 (Y): CB 29.959 29.959 38.575 -8.616 RESID 118 (Y): H 9.020 9.020 8.506 0.514 RESID 119 (G): N 116.885 116.885 110.990 5.895 RESID 119 (G): C 172.439 172.439 173.618 -1.179 RESID 119 (G): CA 42.599 42.599 44.773 -2.174 RESID 119 (G): H 7.999 7.999 8.456 -0.457 RESID 120 (Q): N 118.266 118.266 118.372 -0.106 RESID 120 (Q): HA 4.262 4.262 4.361 -0.099 RESID 120 (Q): C 174.995 174.995 175.274 -0.279 RESID 120 (Q): CA 52.617 52.617 54.307 -1.690 RESID 120 (Q): CB 27.324 27.324 31.011 -3.687 RESID 120 (Q): H 7.003 7.003 7.585 -0.582 RESID 121 (K): N 121.222 121.222 119.571 1.651 RESID 121 (K): HA 3.809 3.809 4.072 -0.263 RESID 121 (K): C 172.702 172.702 178.241 -5.539 RESID 121 (K): CA 56.243 56.243 57.727 -1.484 RESID 121 (K): CB 29.598 29.598 32.640 -3.042 RESID 121 (K): H 8.477 8.477 8.466 0.011 RESID 122 (A): N 116.019 116.019 122.245 -6.226 RESID 122 (A): HA 3.947 3.947 3.945 0.002 RESID 122 (A): C 172.756 172.756 179.070 -6.314 RESID 122 (A): CA 52.338 52.338 54.520 -2.182 RESID 122 (A): CB 18.675 18.675 18.346 0.329 RESID 122 (A): H 7.526 7.526 7.796 -0.270 RESID 123 (I): N 101.200 101.200 111.511 -10.311 RESID 123 (I): HA 5.184 5.184 4.167 1.017 RESID 123 (I): C 172.790 172.790 174.742 -1.952 RESID 123 (I): CA 57.297 57.297 61.547 -4.250 RESID 123 (I): CB 35.425 35.425 37.380 -1.955 RESID 123 (I): H 5.794 5.794 7.593 -1.799 RESID 124 (L): N 121.554 121.554 121.051 0.503 RESID 124 (L): HA 4.597 4.597 4.175 0.422 RESID 124 (L): C 173.411 173.411 175.421 -2.010 RESID 124 (L): CA 51.686 51.686 54.665 -2.979 RESID 124 (L): CB 39.622 39.622 41.438 -1.817 RESID 124 (L): H 6.716 6.716 6.902 -0.186 RESID 125 (F): N 121.900 121.900 121.706 0.194 RESID 125 (F): HA 5.612 5.612 5.353 0.259 RESID 125 (F): C 172.768 172.768 174.880 -2.112 RESID 125 (F): CA 54.604 54.604 56.368 -1.764 RESID 125 (F): CB 41.692 41.692 43.928 -2.236 RESID 125 (F): H 9.226 9.226 7.988 1.238 RESID 126 (L): N 125.427 125.427 121.651 3.776 RESID 126 (L): CA 48.875 48.875 52.327 -3.452 RESID 126 (L): H 9.932 9.932 8.695 1.237 RESID 127 (P): HA 5.587 5.587 4.768 0.819 RESID 127 (P): C 174.541 174.541 176.095 -1.554 RESID 127 (P): CA 58.907 58.907 62.403 -3.496 RESID 127 (P): CB 28.730 28.730 31.534 -2.804 RESID 128 (L): N 129.196 129.196 125.956 3.240 RESID 128 (L): C 175.960 175.960 174.890 1.070 RESID 128 (L): CA 49.523 49.523 51.765 -2.242 RESID 128 (L): H 9.674 9.674 8.129 1.545 RESID 129 (P): HA 4.710 4.710 4.623 0.087 RESID 129 (P): C 174.414 174.414 177.067 -2.653 RESID 129 (P): CA 60.043 60.043 62.181 -2.138 RESID 129 (P): CB 29.800 29.800 32.282 -2.482 N HA C CA CB H RESID 3 (K): 8.864 0.024 ----- -2.294 ----- 0.190 RESID 4 (P): ----- 0.337 -3.700 -2.329 -1.506 ----- RESID 5 (K): 0.104 -0.083 -3.640 -2.671 -2.625 1.150 RESID 6 (L): -3.655 0.209 -1.671 -3.626 -2.347 0.206 RESID 7 (L): 0.464 0.466 -3.454 -0.709 ----- 1.236 RESID 8 (Y): -1.866 -0.208 -3.553 -2.245 -2.649 0.107 RESID 9 (C): 3.797 -0.483 -2.650 -1.839 -3.463 1.283 RESID 10 (S): -0.730 -0.483 -3.240 -2.482 -1.651 -0.099 RESID 11 (N): 0.667 -0.218 ----- -2.736 ----- -0.247 RESID 12 (G): 3.375 ----- -2.405 -3.349 ----- -0.792 RESID 13 (G): 1.304 ----- -2.080 -0.147 ----- -0.875 RESID 14 (H): -2.862 -0.978 -2.301 -0.329 -1.385 -1.124 RESID 15 (F): 0.483 0.166 -2.135 -3.091 -2.799 0.318 RESID 16 (L): -0.060 0.001 -3.833 -0.875 -0.965 0.007 RESID 17 (R): -0.757 -0.309 -3.272 -1.064 -1.377 1.102 RESID 18 (I): -4.539 -0.026 -0.905 -2.510 ----- -0.922 RESID 19 (L): 0.484 ----- ----- -1.844 ----- 0.605 RESID 20 (P): ----- 0.023 -2.493 -2.264 -2.521 ----- RESID 21 (D): -1.024 0.001 -2.224 -2.998 -2.881 -0.644 RESID 22 (G): 0.704 ----- -1.087 -1.426 ----- 0.730 RESID 23 (T): 1.206 -0.193 -2.647 -0.234 -4.746 0.406 RESID 24 (V): -4.420 0.172 -3.276 -2.961 -0.906 -0.844 RESID 25 (D): 6.095 -0.516 -4.633 -1.959 -5.272 0.447 RESID 26 (G): -3.249 ----- -3.424 -2.046 ----- -0.407 RESID 27 (T): -2.947 0.232 -4.982 -3.151 -3.507 0.392 RESID 28 (R): 1.367 0.272 -3.277 -2.273 6.525 0.163 RESID 29 (D): 0.890 0.021 -3.901 -4.087 -3.210 0.483 RESID 30 (R): 1.623 -0.277 -2.948 -2.505 -2.280 -0.232 RESID 31 (S): -0.876 -0.041 -1.635 -2.199 -0.672 0.600 RESID 32 (D): 2.722 -0.487 -1.921 -0.349 -1.691 -0.480 RESID 33 (Q): 3.566 -0.374 -0.830 -0.971 -2.171 0.146 RESID 34 (H): 1.295 0.166 -4.050 -0.750 -5.105 1.466 RESID 35 (I): -6.992 0.640 -3.450 -3.162 -2.617 -0.631 RESID 36 (Q): 0.068 0.044 -2.065 -1.763 -3.478 -0.391 RESID 37 (L): 2.438 0.292 -2.199 -2.288 -2.636 1.036 RESID 38 (Q): -3.353 -0.032 -1.842 -2.539 -0.264 1.024 RESID 39 (L): 2.468 0.466 -2.580 -1.507 -2.370 0.349 RESID 40 (S): -4.029 -0.077 -3.161 -2.283 -19.066 0.255 RESID 41 (A): -2.628 0.394 -2.010 -1.621 7.486 -0.245 RESID 42 (E): 2.749 -0.014 -2.612 -2.494 -2.638 -0.610 RESID 43 (S): -1.398 -0.157 -2.368 -2.408 -3.247 0.229 RESID 44 (V): -1.985 -0.063 -1.144 -0.325 -1.476 -0.182 RESID 45 (G): 0.577 ----- -2.344 -1.182 ----- 0.598 RESID 46 (E): -2.586 0.357 -2.032 -3.401 -1.645 0.386 RESID 47 (V): -2.094 0.760 -0.932 -3.294 -1.423 0.953 RESID 48 (Y): -4.736 0.361 -2.046 -2.558 -1.061 0.023 RESID 49 (I): -3.266 0.069 -3.261 -1.763 3.002 1.411 RESID 50 (K): -5.480 0.077 -1.599 -2.791 -1.305 0.931 RESID 51 (S): -0.324 -0.311 -0.896 -1.909 -3.647 0.702 RESID 52 (T): 4.508 -0.297 -2.246 -1.312 -3.613 -0.161 RESID 53 (E): 0.484 0.038 -2.790 -2.503 -1.680 0.182 RESID 54 (T): -9.878 0.370 -1.908 -3.874 -0.386 -0.218 RESID 55 (G): 1.609 ----- -2.976 -1.270 ----- -0.755 RESID 56 (Q): -3.241 -0.281 -3.189 -0.519 -1.378 -0.259 RESID 57 (Y): -1.438 -0.882 -2.385 -4.718 0.597 0.341 RESID 58 (L): 0.832 -0.381 -3.211 -1.456 -3.458 0.444 RESID 59 (A): 0.627 0.299 -2.152 -2.795 -0.967 0.742 RESID 60 (M): -6.033 -0.091 -1.400 -2.215 -0.809 -0.774 RESID 61 (D): 3.128 -0.247 -1.430 -2.009 -2.817 0.947 RESID 62 (T): -5.079 0.055 -3.095 -2.130 -2.055 -0.721 RESID 63 (D): 2.014 0.384 -1.469 -3.892 -2.394 0.396 RESID 64 (G): 3.453 ----- -1.783 -1.536 ----- 0.643 RESID 65 (L): 2.985 -0.120 -1.520 -0.980 -4.796 1.224 RESID 66 (L): 1.511 0.370 -2.370 -2.603 -2.123 -1.507 RESID 67 (Y): -0.252 -0.028 -4.563 -1.763 -1.890 1.154 RESID 68 (G): -3.785 ----- -3.109 -2.806 ----- 0.541 RESID 69 (S): 0.797 0.223 -1.091 -2.994 -1.590 1.173 RESID 70 (Q): 4.647 -0.122 -3.969 -1.608 -2.091 0.535 RESID 71 (T): -5.700 0.041 ----- -4.019 ----- -0.495 RESID 72 (P): ----- -0.211 -2.677 -2.154 -5.256 ----- RESID 73 (N): -0.120 ----- ----- -1.672 ----- -0.326 RESID 74 (E): ----- 0.263 -1.573 -1.998 -2.083 0.192 RESID 75 (E): -0.315 0.073 -3.900 -1.900 -3.784 0.534 RESID 76 (C): -1.913 1.049 -3.555 -4.186 -1.525 0.297 RESID 77 (L): -2.980 0.859 -1.392 -3.387 0.356 -0.553 RESID 78 (F): 1.025 -0.156 -2.872 -1.303 -2.728 1.142 RESID 79 (L): -0.142 -0.374 -3.306 -2.619 -4.716 0.873 RESID 80 (E): -0.295 -0.111 -2.425 -3.872 -0.440 -0.207 RESID 81 (R): 5.355 -0.066 -2.323 -1.223 5.205 0.127 RESID 82 (L): 2.927 0.083 -2.244 -1.609 -2.395 -0.249 RESID 83 (E): -11.259 0.276 -0.675 -3.108 1.562 -1.469 RESID 84 (E): -4.404 0.085 -0.970 -1.552 -1.034 -0.469 RESID 85 (N): 1.133 -0.156 -2.314 -2.810 -2.640 -0.197 RESID 86 (H): -7.351 -0.294 -3.680 -1.895 -6.972 0.280 RESID 87 (Y): -0.404 0.209 -3.246 -2.739 -0.793 -0.206 RESID 88 (N): 0.454 0.372 -2.168 -2.621 -0.932 1.341 RESID 89 (T): -6.980 0.265 -2.778 -2.714 -0.893 -0.070 RESID 90 (Y): -2.421 0.186 -2.738 -1.740 -2.599 1.302 RESID 91 (I): 2.600 0.150 -2.482 -3.319 -5.332 0.240 RESID 92 (S): -0.452 -0.505 -1.618 -2.575 -1.807 -0.131 RESID 93 (K): 3.518 -0.167 -1.761 -1.266 -1.597 0.005 RESID 94 (K): 2.650 -0.119 -3.106 -1.791 -2.173 0.519 RESID 95 (H): -3.779 -0.140 0.191 -3.445 -2.032 -0.341 RESID 96 (A): 0.813 -0.123 -0.546 -0.006 -3.241 -0.805 RESID 97 (E): -1.450 0.038 -2.652 -2.267 -2.140 0.162 RESID 98 (K): -1.012 -0.052 -1.746 -2.978 -2.207 -0.442 RESID 99 (N): -3.086 -0.584 -3.514 -1.647 -1.492 0.250 RESID 100 (W): -3.386 -0.385 -3.581 -0.942 -0.938 -1.139 RESID 101 (F): 2.985 -0.067 -1.433 -0.851 -2.903 -0.172 RESID 102 (V): -0.372 -0.367 -0.918 -1.292 -2.386 0.214 RESID 103 (G): 1.823 ----- -2.931 -1.187 ----- 0.808 RESID 104 (L): -0.733 0.312 -1.250 -2.661 -2.640 0.431 RESID 105 (K): -2.674 0.032 -1.454 -2.378 ----- 0.179 RESID 106 (K): 3.208 -0.302 -3.366 -1.859 -2.562 0.297 RESID 107 (N): -1.953 0.096 -1.435 -5.444 -3.159 -0.919 RESID 108 (G): 4.184 ----- -4.378 -2.083 ----- -0.270 RESID 109 (S): -6.804 0.359 -3.368 -3.843 -0.982 -0.746 RESID 110 (C): -0.841 -0.272 -2.677 -0.465 8.051 0.327 RESID 111 (K): 7.650 0.040 -3.941 -2.917 -2.396 -0.156 RESID 112 (R): 4.863 -0.326 -2.847 -1.289 -2.955 0.330 RESID 113 (G): -3.324 ----- -3.303 -1.877 ----- 1.454 RESID 114 (P): ----- 0.024 -3.620 -1.846 ----- ----- RESID 115 (R): -0.774 0.296 -1.907 -5.249 -2.986 -0.157 RESID 116 (T): 0.974 0.610 -1.363 -2.878 -0.261 0.230 RESID 117 (H): -8.216 0.088 -2.387 -1.544 -1.641 -0.830 RESID 118 (Y): 3.918 -0.198 -2.994 -1.329 -8.616 0.514 RESID 119 (G): 5.895 ----- -1.179 -2.174 ----- -0.457 RESID 120 (Q): -0.106 -0.099 -0.279 -1.690 -3.687 -0.582 RESID 121 (K): 1.651 -0.263 -5.539 -1.484 -3.042 0.011 RESID 122 (A): -6.226 0.002 -6.314 -2.182 0.329 -0.270 RESID 123 (I): -10.311 1.017 -1.952 -4.250 -1.955 -1.799 RESID 124 (L): 0.503 0.422 -2.010 -2.979 -1.817 -0.186 RESID 125 (F): 0.194 0.259 -2.112 -1.764 -2.236 1.238 RESID 126 (L): 3.776 ----- ----- -3.452 ----- 1.237 RESID 127 (P): ----- 0.819 -1.554 -3.496 -2.804 ----- RESID 128 (L): 3.240 ----- 1.070 -2.242 ----- 1.545 RESID 129 (P): ----- 0.087 -2.653 -2.138 -2.482 ----- DATA CS_STAT_INFO N RMS: 3.641 ppm Count: 121 Average Difference: 0.471 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 133 Average Difference: -0.026 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 2.710 ppm Count: 122 Average Difference: 2.464 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 2.475 ppm Count: 128 Average Difference: 2.242 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 3.544 ppm Count: 104 Average Difference: 2.065 +/- 2.894 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 122 Average Difference: -0.134 +/- 0.702 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.113 -1.113 RESID 2 (K): HA 4.270 4.270 4.279 -0.009 RESID 2 (K): C 174.300 174.300 176.854 -2.554 RESID 2 (K): CA 51.913 51.913 57.732 -5.819 RESID 2 (K): H 7.955 7.955 8.212 -0.257 RESID 3 (K): N 131.140 131.140 119.949 11.191 RESID 3 (K): HA 4.600 4.600 4.581 0.019 RESID 3 (K): CA 51.900 51.900 53.764 -1.865 RESID 3 (K): H 8.060 8.060 7.697 0.363 RESID 4 (P): HA 4.716 4.716 4.555 0.161 RESID 4 (P): C 172.359 172.359 175.924 -3.565 RESID 4 (P): CA 60.687 60.687 62.722 -2.035 RESID 4 (P): CB 30.627 30.627 32.076 -1.449 RESID 5 (K): N 119.100 119.100 120.449 -1.349 RESID 5 (K): HA 5.062 5.062 5.068 -0.006 RESID 5 (K): C 171.776 171.776 175.611 -3.835 RESID 5 (K): CA 51.445 51.445 53.923 -2.478 RESID 5 (K): CB 34.945 34.945 36.800 -1.855 RESID 5 (K): H 9.357 9.357 8.041 1.316 RESID 6 (L): N 117.400 117.400 121.792 -4.392 RESID 6 (L): HA 4.984 4.984 4.775 0.209 RESID 6 (L): C 174.676 174.676 176.385 -1.709 RESID 6 (L): CA 50.259 50.259 53.711 -3.452 RESID 6 (L): CB 41.472 41.472 43.897 -2.425 RESID 6 (L): H 8.944 8.944 8.442 0.502 RESID 7 (L): N 125.000 125.000 125.089 -0.089 RESID 7 (L): HA 5.083 5.083 4.605 0.478 RESID 7 (L): C 172.290 172.290 175.763 -3.473 RESID 7 (L): CA 53.596 53.596 54.156 -0.560 RESID 7 (L): H 10.297 10.297 8.786 1.511 RESID 8 (Y): N 125.000 125.000 126.394 -1.394 RESID 8 (Y): HA 4.592 4.592 4.870 -0.278 RESID 8 (Y): C 171.270 171.270 175.086 -3.816 RESID 8 (Y): CA 54.761 54.761 56.955 -2.194 RESID 8 (Y): CB 37.988 37.988 40.236 -2.248 RESID 8 (Y): H 8.483 8.483 8.311 0.172 RESID 9 (C): N 130.104 130.104 127.165 2.939 RESID 9 (C): HA 4.163 4.163 4.601 -0.438 RESID 9 (C): C 172.619 172.619 175.581 -2.962 RESID 9 (C): CA 55.588 55.588 58.202 -2.614 RESID 9 (C): CB 26.864 26.864 30.078 -3.214 RESID 9 (C): H 9.235 9.235 8.029 1.206 RESID 10 (S): N 122.600 122.600 122.202 0.398 RESID 10 (S): HA 3.920 3.920 4.266 -0.346 RESID 10 (S): C 172.210 172.210 175.473 -3.263 RESID 10 (S): CA 57.853 57.853 60.132 -2.279 RESID 10 (S): CB 61.820 61.820 63.428 -1.608 RESID 10 (S): H 8.173 8.173 8.587 -0.414 RESID 11 (N): N 119.550 119.550 121.159 -1.609 RESID 11 (N): HA 4.360 4.360 4.545 -0.185 RESID 11 (N): CA 52.430 52.430 54.741 -2.311 RESID 11 (N): H 7.450 7.450 8.010 -0.560 RESID 12 (G): N 109.300 109.300 106.235 3.065 RESID 12 (G): C 171.806 171.806 174.197 -2.391 RESID 12 (G): CA 41.915 41.915 44.938 -3.023 RESID 12 (G): H 7.096 7.096 8.080 -0.984 RESID 13 (G): N 109.300 109.300 108.119 1.181 RESID 13 (G): C 170.445 170.445 172.644 -2.199 RESID 13 (G): CA 44.272 44.272 44.483 -0.211 RESID 13 (G): H 7.096 7.096 8.000 -0.904 RESID 14 (H): N 113.600 113.600 116.139 -2.539 RESID 14 (H): HA 4.104 4.104 5.014 -0.910 RESID 14 (H): C 171.281 171.281 173.546 -2.265 RESID 14 (H): CA 54.319 54.319 54.562 -0.243 RESID 14 (H): CB 31.792 31.792 32.845 -1.053 RESID 14 (H): H 6.302 6.302 7.397 -1.095 RESID 15 (F): N 120.700 120.700 119.993 0.707 RESID 15 (F): HA 5.390 5.390 5.158 0.232 RESID 15 (F): C 173.938 173.938 176.018 -2.080 RESID 15 (F): CA 54.273 54.273 57.483 -3.209 RESID 15 (F): CB 37.632 37.632 40.558 -2.926 RESID 15 (F): H 9.298 9.298 9.266 0.032 RESID 16 (L): N 124.700 124.700 124.083 0.617 RESID 16 (L): HA 4.394 4.394 4.424 -0.030 RESID 16 (L): C 171.758 171.758 175.447 -3.689 RESID 16 (L): CA 54.440 54.440 55.053 -0.613 RESID 16 (L): CB 41.301 41.301 42.263 -0.962 RESID 16 (L): H 8.480 8.480 8.417 0.063 RESID 17 (R): N 126.971 126.971 127.615 -0.644 RESID 17 (R): HA 4.715 4.715 4.924 -0.209 RESID 17 (R): C 171.302 171.302 174.591 -3.289 RESID 17 (R): CA 53.301 53.301 54.457 -1.156 RESID 17 (R): CB 32.620 32.620 33.758 -1.138 RESID 17 (R): H 9.339 9.339 8.142 1.197 RESID 18 (I): N 120.966 120.966 125.459 -4.493 RESID 18 (I): HA 4.563 4.563 4.293 0.270 RESID 18 (I): C 173.747 173.747 174.618 -0.871 RESID 18 (I): CA 57.903 57.903 60.508 -2.604 RESID 18 (I): H 6.989 6.989 7.923 -0.934 RESID 19 (L): N 128.097 128.097 127.612 0.485 RESID 19 (L): CA 51.419 51.419 53.210 -1.791 RESID 19 (L): H 8.940 8.940 7.917 1.023 RESID 20 (P): HA 4.319 4.319 4.248 0.071 RESID 20 (P): C 173.966 173.966 176.820 -2.854 RESID 20 (P): CA 62.710 62.710 64.592 -1.882 RESID 20 (P): CB 29.518 29.518 31.598 -2.080 RESID 21 (D): N 114.000 114.000 116.038 -2.038 RESID 21 (D): HA 4.513 4.513 4.472 0.041 RESID 21 (D): C 174.570 174.570 176.904 -2.334 RESID 21 (D): CA 51.361 51.361 54.884 -3.523 RESID 21 (D): CB 37.419 37.419 40.651 -3.232 RESID 21 (D): H 7.415 7.415 8.399 -0.984 RESID 22 (G): N 109.100 109.100 109.495 -0.395 RESID 22 (G): C 172.565 172.565 173.389 -0.824 RESID 22 (G): CA 43.166 43.166 44.646 -1.480 RESID 22 (G): H 8.404 8.404 7.888 0.516 RESID 23 (T): N 116.800 116.800 116.253 0.547 RESID 23 (T): HA 4.489 4.489 4.655 -0.166 RESID 23 (T): C 170.170 170.170 173.030 -2.860 RESID 23 (T): CA 61.304 61.304 61.620 -0.316 RESID 23 (T): CB 67.455 67.455 71.580 -4.125 RESID 23 (T): H 7.894 7.894 7.574 0.320 RESID 24 (V): N 123.100 123.100 128.955 -5.855 RESID 24 (V): HA 5.084 5.084 4.761 0.323 RESID 24 (V): C 171.629 171.629 174.470 -2.841 RESID 24 (V): CA 58.203 58.203 61.981 -3.778 RESID 24 (V): CB 31.847 31.847 31.839 0.008 RESID 24 (V): H 7.792 7.792 8.418 -0.626 RESID 25 (D): N 131.200 131.200 125.219 5.981 RESID 25 (D): HA 4.313 4.313 4.824 -0.511 RESID 25 (D): C 170.281 170.281 174.776 -4.495 RESID 25 (D): CA 50.847 50.847 52.490 -1.643 RESID 25 (D): CB 38.730 38.730 44.749 -6.019 RESID 25 (D): H 8.906 8.906 8.127 0.779 RESID 26 (G): N 102.500 102.500 105.850 -3.350 RESID 26 (G): C 169.975 169.975 173.130 -3.155 RESID 26 (G): CA 42.057 42.057 44.190 -2.132 RESID 26 (G): H 7.891 7.891 8.295 -0.404 RESID 27 (T): N 112.700 112.700 116.270 -3.570 RESID 27 (T): HA 5.189 5.189 4.973 0.216 RESID 27 (T): C 170.554 170.554 175.403 -4.849 RESID 27 (T): CA 56.740 56.740 59.974 -3.234 RESID 27 (T): CB 67.326 67.326 70.864 -3.538 RESID 27 (T): H 8.529 8.529 8.209 0.320 RESID 28 (R): N 127.500 127.500 126.597 0.903 RESID 28 (R): HA 4.691 4.691 4.372 0.319 RESID 28 (R): C 173.450 173.450 176.532 -3.082 RESID 28 (R): CA 54.938 54.938 57.312 -2.374 RESID 28 (R): CB 37.260 37.260 30.573 6.688 RESID 28 (R): H 8.993 8.993 8.839 0.154 RESID 29 (D): N 121.000 121.000 121.322 -0.322 RESID 29 (D): HA 4.661 4.661 4.637 0.024 RESID 29 (D): C 172.275 172.275 176.511 -4.236 RESID 29 (D): CA 50.779 50.779 54.988 -4.209 RESID 29 (D): CB 38.511 38.511 41.897 -3.386 RESID 29 (D): H 8.323 8.323 7.741 0.582 RESID 30 (R): N 126.100 126.100 125.174 0.926 RESID 30 (R): HA 3.592 3.592 3.896 -0.304 RESID 30 (R): C 173.454 173.454 176.884 -3.430 RESID 30 (R): CA 54.924 54.924 57.176 -2.252 RESID 30 (R): CB 28.367 28.367 30.956 -2.588 RESID 30 (R): H 8.342 8.342 8.516 -0.174 RESID 31 (S): N 113.600 113.600 115.354 -1.754 RESID 31 (S): HA 4.397 4.397 4.452 -0.055 RESID 31 (S): C 171.758 171.758 173.521 -1.763 RESID 31 (S): CA 55.918 55.918 58.652 -2.734 RESID 31 (S): CB 61.807 61.807 62.232 -0.425 RESID 31 (S): H 8.379 8.379 7.910 0.469 RESID 32 (D): N 125.000 125.000 123.970 1.030 RESID 32 (D): HA 4.276 4.276 4.705 -0.429 RESID 32 (D): C 174.497 174.497 175.235 -0.738 RESID 32 (D): CA 53.116 53.116 53.330 -0.214 RESID 32 (D): CB 41.585 41.585 43.656 -2.071 RESID 32 (D): H 7.105 7.105 7.731 -0.626 RESID 33 (Q): N 124.700 124.700 119.072 5.628 RESID 33 (Q): HA 4.061 4.061 4.409 -0.348 RESID 33 (Q): C 174.900 174.900 175.646 -0.746 RESID 33 (Q): CA 55.127 55.127 55.922 -0.796 RESID 33 (Q): CB 26.601 26.601 29.280 -2.679 RESID 33 (Q): H 8.775 8.775 8.466 0.309 RESID 34 (H): N 116.700 116.700 116.007 0.693 RESID 34 (H): HA 4.885 4.885 4.644 0.241 RESID 34 (H): C 172.307 172.307 176.767 -4.460 RESID 34 (H): CA 55.739 55.739 57.009 -1.270 RESID 34 (H): CB 26.065 26.065 30.868 -4.803 RESID 34 (H): H 9.681 9.681 8.126 1.555 RESID 35 (I): N 108.600 108.600 114.737 -6.137 RESID 35 (I): HA 5.114 5.114 4.439 0.675 RESID 35 (I): C 172.249 172.249 175.298 -3.049 RESID 35 (I): CA 58.395 58.395 61.152 -2.757 RESID 35 (I): CB 35.989 35.989 38.411 -2.422 RESID 35 (I): H 6.711 6.711 7.574 -0.863 RESID 36 (Q): N 120.018 120.018 120.226 -0.208 RESID 36 (Q): HA 4.261 4.261 4.160 0.101 RESID 36 (Q): C 172.952 172.952 175.019 -2.067 RESID 36 (Q): CA 55.111 55.111 56.969 -1.858 RESID 36 (Q): CB 25.190 25.190 28.556 -3.366 RESID 36 (Q): H 7.178 7.178 7.661 -0.483 RESID 37 (L): N 127.600 127.600 124.594 3.006 RESID 37 (L): HA 5.315 5.315 4.971 0.344 RESID 37 (L): C 172.877 172.877 175.027 -2.150 RESID 37 (L): CA 51.329 51.329 53.399 -2.070 RESID 37 (L): CB 42.165 42.165 45.290 -3.125 RESID 37 (L): H 9.110 9.110 7.841 1.269 RESID 38 (Q): N 120.583 120.583 121.551 -0.968 RESID 38 (Q): HA 4.623 4.623 4.687 -0.064 RESID 38 (Q): C 172.676 172.676 174.143 -1.467 RESID 38 (Q): CA 51.810 51.810 54.247 -2.437 RESID 38 (Q): CB 29.259 29.259 30.261 -1.002 RESID 38 (Q): H 9.556 9.556 8.810 0.746 RESID 39 (L): N 131.700 131.700 129.231 2.469 RESID 39 (L): HA 5.506 5.506 5.164 0.342 RESID 39 (L): C 174.601 174.601 176.550 -1.949 RESID 39 (L): CA 53.062 53.062 54.285 -1.223 RESID 39 (L): CB 40.765 40.765 42.663 -1.898 RESID 39 (L): H 8.926 8.926 8.772 0.154 RESID 40 (S): N 115.900 115.900 118.386 -2.486 RESID 40 (S): HA 4.676 4.676 5.029 -0.353 RESID 40 (S): C 170.046 170.046 173.406 -3.360 RESID 40 (S): CA 54.925 54.925 56.693 -1.768 RESID 40 (S): CB 46.694 46.694 65.616 -18.922 RESID 40 (S): H 8.569 8.569 8.106 0.463 RESID 41 (A): N 125.900 125.900 128.595 -2.695 RESID 41 (A): HA 5.016 5.016 4.922 0.094 RESID 41 (A): C 175.352 175.352 177.500 -2.148 RESID 41 (A): CA 49.309 49.309 50.879 -1.570 RESID 41 (A): CB 27.376 27.376 20.156 7.220 RESID 41 (A): H 8.357 8.357 8.820 -0.463 RESID 42 (E): N 125.400 125.400 122.850 2.550 RESID 42 (E): HA 4.444 4.444 4.465 -0.021 RESID 42 (E): C 174.014 174.014 176.926 -2.912 RESID 42 (E): CA 54.611 54.611 57.277 -2.666 RESID 42 (E): CB 28.181 28.181 30.591 -2.410 RESID 42 (E): H 8.485 8.485 9.186 -0.701 RESID 43 (S): N 113.900 113.900 115.507 -1.607 RESID 43 (S): HA 4.516 4.516 4.726 -0.210 RESID 43 (S): C 171.119 171.119 173.847 -2.728 RESID 43 (S): CA 55.014 55.014 57.619 -2.605 RESID 43 (S): CB 61.687 61.687 65.195 -3.508 RESID 43 (S): H 8.020 8.020 7.964 0.056 RESID 44 (V): N 121.100 121.100 122.502 -1.402 RESID 44 (V): HA 3.868 3.868 3.904 -0.036 RESID 44 (V): C 175.533 175.533 176.553 -1.020 RESID 44 (V): CA 62.838 62.838 63.043 -0.205 RESID 44 (V): CB 28.991 28.991 30.357 -1.366 RESID 44 (V): H 8.113 8.113 8.393 -0.280 RESID 45 (G): N 115.545 115.545 115.772 -0.227 RESID 45 (G): C 170.948 170.948 173.410 -2.462 RESID 45 (G): CA 43.553 43.553 44.743 -1.190 RESID 45 (G): H 8.807 8.807 8.039 0.768 RESID 46 (E): N 121.200 121.200 124.375 -3.175 RESID 46 (E): HA 5.442 5.442 4.678 0.764 RESID 46 (E): C 173.583 173.583 175.796 -2.213 RESID 46 (E): CA 52.751 52.751 56.740 -3.989 RESID 46 (E): CB 29.432 29.432 30.506 -1.074 RESID 46 (E): H 7.985 7.985 8.224 -0.239 RESID 47 (V): N 116.400 116.400 119.268 -2.868 RESID 47 (V): HA 5.505 5.505 5.014 0.491 RESID 47 (V): C 172.960 172.960 173.987 -1.027 RESID 47 (V): CA 56.846 56.846 59.766 -2.920 RESID 47 (V): CB 33.714 33.714 35.491 -1.777 RESID 47 (V): H 9.560 9.560 8.767 0.793 RESID 48 (Y): N 117.400 117.400 120.353 -2.953 RESID 48 (Y): HA 5.290 5.290 4.985 0.305 RESID 48 (Y): C 173.423 173.423 175.655 -2.232 RESID 48 (Y): CA 54.331 54.331 56.948 -2.617 RESID 48 (Y): CB 39.296 39.296 41.501 -2.205 RESID 48 (Y): H 8.415 8.415 8.472 -0.057 RESID 49 (I): N 123.100 123.100 125.368 -2.268 RESID 49 (I): HA 4.341 4.341 4.281 0.060 RESID 49 (I): C 170.853 170.853 174.587 -3.734 RESID 49 (I): CA 59.573 59.573 60.979 -1.406 RESID 49 (I): CB 40.504 40.504 36.896 3.608 RESID 49 (I): H 10.532 10.532 9.227 1.305 RESID 50 (K): N 122.800 122.800 127.371 -4.571 RESID 50 (K): HA 4.991 4.991 4.823 0.168 RESID 50 (K): C 173.759 173.759 175.443 -1.684 RESID 50 (K): CA 51.179 51.179 54.328 -3.149 RESID 50 (K): CB 34.816 34.816 35.568 -0.752 RESID 50 (K): H 9.111 9.111 7.926 1.185 RESID 51 (S): N 117.579 117.579 116.671 0.908 RESID 51 (S): HA 4.666 4.666 4.958 -0.292 RESID 51 (S): C 175.084 175.084 175.829 -0.745 RESID 51 (S): CA 55.043 55.043 56.958 -1.915 RESID 51 (S): CB 61.065 61.065 64.722 -3.657 RESID 51 (S): H 8.920 8.920 8.163 0.757 RESID 52 (T): N 123.200 123.200 116.354 6.846 RESID 52 (T): HA 3.996 3.996 4.401 -0.405 RESID 52 (T): C 173.566 173.566 175.753 -2.187 RESID 52 (T): CA 62.792 62.792 63.401 -0.609 RESID 52 (T): CB 65.611 65.611 69.385 -3.774 RESID 52 (T): H 8.342 8.342 8.491 -0.149 RESID 53 (E): N 122.000 122.000 121.537 0.463 RESID 53 (E): HA 4.311 4.311 4.322 -0.011 RESID 53 (E): C 175.327 175.327 177.866 -2.539 RESID 53 (E): CA 55.889 55.889 58.401 -2.512 RESID 53 (E): CB 28.359 28.359 30.247 -1.887 RESID 53 (E): H 8.312 8.312 8.274 0.038 RESID 54 (T): N 103.100 103.100 112.450 -9.350 RESID 54 (T): HA 4.681 4.681 4.322 0.359 RESID 54 (T): C 173.942 173.942 175.610 -1.668 RESID 54 (T): CA 58.555 58.555 62.581 -4.027 RESID 54 (T): CB 69.030 69.030 69.842 -0.812 RESID 54 (T): H 7.724 7.724 7.865 -0.141 RESID 55 (G): N 110.700 110.700 109.319 1.381 RESID 55 (G): C 170.694 170.694 173.451 -2.757 RESID 55 (G): CA 43.594 43.594 44.776 -1.182 RESID 55 (G): H 7.643 7.643 8.210 -0.567 RESID 56 (Q): N 115.000 115.000 118.285 -3.285 RESID 56 (Q): HA 4.311 4.311 4.713 -0.402 RESID 56 (Q): C 172.141 172.141 175.322 -3.181 RESID 56 (Q): CA 53.898 53.898 54.370 -0.472 RESID 56 (Q): CB 30.456 30.456 32.306 -1.850 RESID 56 (Q): H 7.281 7.281 7.705 -0.424 RESID 57 (Y): N 119.400 119.400 120.738 -1.338 RESID 57 (Y): HA 4.128 4.128 4.868 -0.740 RESID 57 (Y): C 173.320 173.320 175.822 -2.502 RESID 57 (Y): CA 53.356 53.356 57.967 -4.611 RESID 57 (Y): CB 40.466 40.466 39.939 0.527 RESID 57 (Y): H 9.254 9.254 8.927 0.327 RESID 58 (L): N 123.600 123.600 123.225 0.375 RESID 58 (L): HA 4.128 4.128 4.407 -0.279 RESID 58 (L): C 172.320 172.320 175.507 -3.187 RESID 58 (L): CA 53.256 53.256 55.180 -1.924 RESID 58 (L): CB 40.466 40.466 43.482 -3.016 RESID 58 (L): H 9.126 9.126 8.405 0.721 RESID 59 (A): N 126.947 126.947 127.009 -0.062 RESID 59 (A): HA 5.124 5.124 5.050 0.074 RESID 59 (A): C 172.722 172.722 174.999 -2.277 RESID 59 (A): CA 48.450 48.450 50.554 -2.104 RESID 59 (A): CB 21.261 21.261 22.251 -0.990 RESID 59 (A): H 8.656 8.656 8.143 0.513 RESID 60 (M): N 116.602 116.602 124.207 -7.605 RESID 60 (M): HA 5.527 5.527 5.714 -0.187 RESID 60 (M): C 173.753 173.753 174.836 -1.083 RESID 60 (M): CA 52.251 52.251 54.214 -1.962 RESID 60 (M): CB 35.046 35.046 35.928 -0.882 RESID 60 (M): H 7.521 7.521 8.179 -0.658 RESID 61 (D): N 128.445 128.445 124.958 3.487 RESID 61 (D): HA 5.046 5.046 5.308 -0.262 RESID 61 (D): C 175.800 175.800 177.559 -1.759 RESID 61 (D): CA 51.480 51.480 53.217 -1.737 RESID 61 (D): CB 39.346 39.346 41.928 -2.583 RESID 61 (D): H 9.159 9.159 8.251 0.908 RESID 62 (T): N 107.806 107.806 112.741 -4.935 RESID 62 (T): HA 4.134 4.134 4.188 -0.054 RESID 62 (T): C 172.355 172.355 175.740 -3.385 RESID 62 (T): CA 62.626 62.626 65.158 -2.532 RESID 62 (T): CB 66.955 66.955 68.989 -2.034 RESID 62 (T): H 7.972 7.972 8.679 -0.707 RESID 63 (D): N 119.831 119.831 118.227 1.604 RESID 63 (D): HA 4.964 4.964 4.618 0.346 RESID 63 (D): C 174.438 174.438 177.099 -2.661 RESID 63 (D): CA 51.865 51.865 55.705 -3.840 RESID 63 (D): CB 39.182 39.182 41.750 -2.568 RESID 63 (D): H 8.333 8.333 7.896 0.437 RESID 64 (G): N 109.142 109.142 106.864 2.278 RESID 64 (G): C 171.248 171.248 172.771 -1.523 RESID 64 (G): CA 42.923 42.923 44.524 -1.601 RESID 64 (G): H 8.264 8.264 8.243 0.021 RESID 65 (L): N 123.137 123.137 120.315 2.822 RESID 65 (L): HA 4.529 4.529 4.659 -0.130 RESID 65 (L): C 174.507 174.507 175.668 -1.161 RESID 65 (L): CA 52.224 52.224 53.172 -0.948 RESID 65 (L): CB 40.557 40.557 45.455 -4.897 RESID 65 (L): H 8.636 8.636 7.403 1.233 RESID 66 (L): N 124.493 124.493 121.719 2.774 RESID 66 (L): HA 5.714 5.714 5.434 0.280 RESID 66 (L): C 174.070 174.070 176.542 -2.472 RESID 66 (L): CA 51.635 51.635 53.971 -2.336 RESID 66 (L): CB 40.474 40.474 42.572 -2.098 RESID 66 (L): H 7.431 7.431 8.876 -1.445 RESID 67 (Y): N 120.360 120.360 121.177 -0.817 RESID 67 (Y): HA 5.023 5.023 4.989 0.034 RESID 67 (Y): C 169.640 169.640 173.824 -4.184 RESID 67 (Y): CA 54.076 54.076 55.968 -1.892 RESID 67 (Y): CB 38.903 38.903 40.840 -1.937 RESID 67 (Y): H 9.237 9.237 8.555 0.682 RESID 68 (G): N 105.646 105.646 107.942 -2.296 RESID 68 (G): C 170.551 170.551 173.408 -2.857 RESID 68 (G): CA 41.569 41.569 44.223 -2.654 RESID 68 (G): H 8.928 8.928 8.581 0.347 RESID 69 (S): N 120.100 120.100 118.840 1.260 RESID 69 (S): HA 4.966 4.966 4.868 0.098 RESID 69 (S): C 174.219 174.219 175.445 -1.226 RESID 69 (S): CA 53.737 53.737 56.294 -2.557 RESID 69 (S): CB 63.042 63.042 64.792 -1.750 RESID 69 (S): H 9.608 9.608 8.691 0.917 RESID 70 (Q): N 127.339 127.339 124.748 2.591 RESID 70 (Q): HA 4.286 4.286 4.380 -0.094 RESID 70 (Q): C 173.241 173.241 177.024 -3.783 RESID 70 (Q): CA 56.139 56.139 57.888 -1.749 RESID 70 (Q): CB 27.092 27.092 29.191 -2.099 RESID 70 (Q): H 9.343 9.343 8.917 0.426 RESID 71 (T): N 108.100 108.100 112.803 -4.703 RESID 71 (T): HA 4.780 4.780 4.761 0.019 RESID 71 (T): CA 55.203 55.203 58.919 -3.716 RESID 71 (T): H 7.532 7.532 7.776 -0.244 RESID 72 (P): HA 4.173 4.173 4.187 -0.014 RESID 72 (P): C 172.920 172.920 175.432 -2.512 RESID 72 (P): CA 60.050 60.050 62.364 -2.314 RESID 72 (P): CB 26.678 26.678 31.590 -4.912 RESID 73 (N): N 119.200 119.200 123.559 -4.359 RESID 73 (N): CA 49.994 49.994 51.184 -1.190 RESID 73 (N): H 7.321 7.321 7.646 -0.325 RESID 74 (E): HA 4.130 4.130 3.930 0.200 RESID 74 (E): C 176.352 176.352 177.751 -1.399 RESID 74 (E): CA 57.131 57.131 59.149 -2.018 RESID 74 (E): CB 27.005 27.005 29.053 -2.048 RESID 74 (E): H 9.030 9.030 8.881 0.149 RESID 75 (E): N 119.200 119.200 118.949 0.251 RESID 75 (E): HA 4.206 4.206 4.207 -0.001 RESID 75 (E): C 173.866 173.866 177.011 -3.145 RESID 75 (E): CA 56.343 56.343 57.779 -1.436 RESID 75 (E): CB 26.028 26.028 30.030 -4.002 RESID 75 (E): H 8.574 8.574 7.958 0.616 RESID 76 (C): N 113.800 113.800 116.278 -2.478 RESID 76 (C): HA 5.426 5.426 4.738 0.688 RESID 76 (C): C 170.849 170.849 173.726 -2.877 RESID 76 (C): CA 55.635 55.635 59.079 -3.444 RESID 76 (C): CB 26.036 26.036 27.704 -1.668 RESID 76 (C): H 7.727 7.727 7.610 0.117 RESID 77 (L): N 118.069 118.069 122.434 -4.365 RESID 77 (L): HA 4.555 4.555 3.894 0.661 RESID 77 (L): C 173.882 173.882 174.793 -0.911 RESID 77 (L): CA 51.793 51.793 54.540 -2.747 RESID 77 (L): CB 42.123 42.123 42.063 0.060 RESID 77 (L): H 6.241 6.241 6.833 -0.592 RESID 78 (F): N 122.377 122.377 122.103 0.274 RESID 78 (F): HA 5.169 5.169 5.199 -0.030 RESID 78 (F): C 171.853 171.853 174.906 -3.053 RESID 78 (F): CA 54.917 54.917 56.345 -1.428 RESID 78 (F): CB 40.597 40.597 42.569 -1.972 RESID 78 (F): H 9.067 9.067 8.087 0.980 RESID 79 (L): N 122.126 122.126 123.585 -1.459 RESID 79 (L): HA 4.686 4.686 4.751 -0.065 RESID 79 (L): C 173.055 173.055 176.616 -3.561 RESID 79 (L): CA 51.232 51.232 54.222 -2.990 RESID 79 (L): CB 38.511 38.511 42.295 -3.784 RESID 79 (L): H 9.958 9.958 9.239 0.719 RESID 80 (E): N 126.300 126.300 126.961 -0.661 RESID 80 (E): HA 4.832 4.832 4.471 0.361 RESID 80 (E): C 173.355 173.355 175.797 -2.442 RESID 80 (E): CA 52.558 52.558 57.047 -4.489 RESID 80 (E): CB 30.892 30.892 31.024 -0.132 RESID 80 (E): H 8.347 8.347 8.628 -0.281 RESID 81 (R): N 129.522 129.522 124.741 4.781 RESID 81 (R): HA 4.659 4.659 4.753 -0.094 RESID 81 (R): C 172.258 172.258 174.317 -2.059 RESID 81 (R): CA 52.288 52.288 53.746 -1.458 RESID 81 (R): CB 38.588 38.588 33.888 4.700 RESID 81 (R): H 8.840 8.840 8.422 0.418 RESID 82 (L): N 125.700 125.700 125.141 0.559 RESID 82 (L): HA 4.875 4.875 4.831 0.044 RESID 82 (L): C 174.567 174.567 176.723 -2.156 RESID 82 (L): CA 52.631 52.631 54.426 -1.795 RESID 82 (L): CB 40.304 40.304 42.759 -2.455 RESID 82 (L): H 8.347 8.347 8.646 -0.299 RESID 83 (E): N 116.100 116.100 127.275 -11.175 RESID 83 (E): HA 4.974 4.974 4.621 0.353 RESID 83 (E): C 174.885 174.885 175.766 -0.881 RESID 83 (E): CA 51.723 51.723 55.264 -3.541 RESID 83 (E): CB 33.703 33.703 31.611 2.092 RESID 83 (E): H 7.204 7.204 8.354 -1.150 RESID 84 (E): N 120.300 120.300 124.188 -3.888 RESID 84 (E): HA 4.112 4.112 4.032 0.080 RESID 84 (E): C 174.261 174.261 175.549 -1.288 RESID 84 (E): CA 55.553 55.553 57.457 -1.904 RESID 84 (E): CB 27.117 27.117 28.305 -1.188 RESID 84 (E): H 8.626 8.626 9.164 -0.538 RESID 85 (N): N 114.800 114.800 113.257 1.543 RESID 85 (N): HA 4.343 4.343 4.394 -0.051 RESID 85 (N): C 172.203 172.203 174.361 -2.158 RESID 85 (N): CA 51.788 51.788 54.618 -2.830 RESID 85 (N): CB 35.301 35.301 37.795 -2.494 RESID 85 (N): H 8.429 8.429 8.680 -0.251 RESID 86 (H): N 108.737 108.737 115.922 -7.185 RESID 86 (H): HA 4.260 4.260 4.552 -0.292 RESID 86 (H): C 171.039 171.039 174.583 -3.544 RESID 86 (H): CA 55.255 55.255 57.251 -1.996 RESID 86 (H): CB 24.858 24.858 31.626 -6.768 RESID 86 (H): H 8.081 8.081 7.719 0.362 RESID 87 (Y): N 117.738 117.738 118.016 -0.278 RESID 87 (Y): HA 4.836 4.836 4.544 0.292 RESID 87 (Y): C 171.983 171.983 175.500 -3.517 RESID 87 (Y): CA 56.163 56.163 58.986 -2.823 RESID 87 (Y): CB 38.643 38.643 39.228 -0.585 RESID 87 (Y): H 7.632 7.632 7.741 -0.109 RESID 88 (N): N 118.891 118.891 117.678 1.213 RESID 88 (N): HA 5.837 5.837 5.456 0.381 RESID 88 (N): C 172.471 172.471 174.526 -2.055 RESID 88 (N): CA 50.063 50.063 52.313 -2.251 RESID 88 (N): CB 40.242 40.242 41.483 -1.240 RESID 88 (N): H 9.840 9.840 8.714 1.126 RESID 89 (T): N 108.521 108.521 113.940 -5.419 RESID 89 (T): HA 5.127 5.127 4.929 0.198 RESID 89 (T): C 170.548 170.548 173.120 -2.572 RESID 89 (T): CA 57.357 57.357 60.392 -3.035 RESID 89 (T): CB 70.868 70.868 71.971 -1.103 RESID 89 (T): H 8.380 8.380 8.669 -0.289 RESID 90 (Y): N 119.000 119.000 123.373 -4.373 RESID 90 (Y): HA 5.472 5.472 5.132 0.340 RESID 90 (Y): C 172.442 172.442 174.853 -2.411 RESID 90 (Y): CA 55.106 55.106 56.821 -1.715 RESID 90 (Y): CB 39.047 39.047 41.018 -1.971 RESID 90 (Y): H 10.247 10.247 9.095 1.153 RESID 91 (I): N 122.546 122.546 122.429 0.117 RESID 91 (I): HA 4.673 4.673 4.380 0.293 RESID 91 (I): C 172.924 172.924 175.360 -2.436 RESID 91 (I): CA 56.346 56.346 59.950 -3.604 RESID 91 (I): CB 36.627 36.627 41.054 -4.427 RESID 91 (I): H 8.781 8.781 8.382 0.399 RESID 92 (S): N 120.200 120.200 122.108 -1.908 RESID 92 (S): HA 4.016 4.016 4.432 -0.416 RESID 92 (S): C 172.863 172.863 174.281 -1.418 RESID 92 (S): CA 55.781 55.781 58.731 -2.950 RESID 92 (S): CB 62.382 62.382 64.078 -1.696 RESID 92 (S): H 8.191 8.191 8.295 -0.104 RESID 93 (K): N 130.618 130.618 126.560 4.058 RESID 93 (K): HA 3.779 3.779 3.952 -0.173 RESID 93 (K): C 176.938 176.938 178.832 -1.894 RESID 93 (K): CA 57.942 57.942 59.183 -1.241 RESID 93 (K): CB 30.889 30.889 32.644 -1.755 RESID 93 (K): H 7.993 7.993 8.097 -0.104 RESID 94 (K): N 120.044 120.044 117.218 2.826 RESID 94 (K): HA 3.851 3.851 3.960 -0.109 RESID 94 (K): C 174.491 174.491 176.746 -2.255 RESID 94 (K): CA 55.868 55.868 57.496 -1.628 RESID 94 (K): CB 30.329 30.329 32.397 -2.068 RESID 94 (K): H 8.616 8.616 7.784 0.832 RESID 95 (H): N 114.486 114.486 116.996 -2.510 RESID 95 (H): HA 4.604 4.604 4.821 -0.217 RESID 95 (H): C 173.734 173.734 173.779 -0.045 RESID 95 (H): CA 51.180 51.180 54.517 -3.337 RESID 95 (H): CB 26.844 26.844 28.802 -1.958 RESID 95 (H): H 7.249 7.249 7.616 -0.367 RESID 96 (A): N 125.204 125.204 123.374 1.830 RESID 96 (A): HA 4.131 4.131 4.163 -0.032 RESID 96 (A): C 178.508 178.508 179.010 -0.502 RESID 96 (A): CA 53.758 53.758 54.498 -0.740 RESID 96 (A): CB 16.578 16.578 19.449 -2.871 RESID 96 (A): H 7.104 7.104 7.782 -0.678 RESID 97 (E): N 118.007 118.007 119.618 -1.611 RESID 97 (E): HA 4.063 4.063 4.049 0.014 RESID 97 (E): C 174.813 174.813 177.498 -2.685 RESID 97 (E): CA 56.153 56.153 58.494 -2.341 RESID 97 (E): CB 26.241 26.241 28.407 -2.166 RESID 97 (E): H 8.857 8.857 8.733 0.124 RESID 98 (K): N 116.241 116.241 117.211 -0.970 RESID 98 (K): HA 4.280 4.280 4.391 -0.111 RESID 98 (K): C 173.361 173.361 175.329 -1.968 RESID 98 (K): CA 52.852 52.852 55.810 -2.958 RESID 98 (K): CB 29.959 29.959 32.109 -2.150 RESID 98 (K): H 7.196 7.196 7.704 -0.508 RESID 99 (N): N 113.000 113.000 115.575 -2.575 RESID 99 (N): HA 3.772 3.772 4.445 -0.673 RESID 99 (N): C 170.506 170.506 174.419 -3.913 RESID 99 (N): CA 52.240 52.240 54.087 -1.847 RESID 99 (N): CB 35.289 35.289 36.931 -1.642 RESID 99 (N): H 7.842 7.842 7.673 0.169 RESID 100 (W): N 116.000 116.000 120.288 -4.288 RESID 100 (W): HA 4.816 4.816 5.194 -0.378 RESID 100 (W): C 171.701 171.701 175.421 -3.720 RESID 100 (W): CA 53.179 53.179 54.493 -1.314 RESID 100 (W): CB 28.228 28.228 28.182 0.046 RESID 100 (W): H 6.369 6.369 7.624 -1.255 RESID 101 (F): N 124.185 124.185 121.267 2.918 RESID 101 (F): HA 5.373 5.373 5.181 0.192 RESID 101 (F): C 175.044 175.044 176.073 -1.029 RESID 101 (F): CA 55.472 55.472 57.256 -1.784 RESID 101 (F): CB 39.220 39.220 41.078 -1.858 RESID 101 (F): H 8.026 8.026 8.196 -0.170 RESID 102 (V): N 120.282 120.282 119.311 0.971 RESID 102 (V): HA 3.939 3.939 4.325 -0.386 RESID 102 (V): C 174.220 174.220 175.407 -1.187 RESID 102 (V): CA 60.975 60.975 62.292 -1.317 RESID 102 (V): CB 30.243 30.243 32.932 -2.689 RESID 102 (V): H 8.499 8.499 8.199 0.300 RESID 103 (G): N 114.668 114.668 112.962 1.706 RESID 103 (G): C 169.388 169.388 172.387 -2.999 RESID 103 (G): CA 43.802 43.802 44.991 -1.189 RESID 103 (G): H 8.996 8.996 8.196 0.800 RESID 104 (L): N 119.100 119.100 119.722 -0.622 RESID 104 (L): HA 4.959 4.959 4.671 0.288 RESID 104 (L): C 174.252 174.252 175.480 -1.228 RESID 104 (L): CA 51.207 51.207 53.822 -2.615 RESID 104 (L): CB 43.579 43.579 46.394 -2.815 RESID 104 (L): H 8.118 8.118 7.890 0.228 RESID 105 (K): N 118.900 118.900 121.246 -2.346 RESID 105 (K): HA 4.215 4.215 4.225 -0.010 RESID 105 (K): C 176.404 176.404 177.756 -1.352 RESID 105 (K): CA 54.035 54.035 56.110 -2.075 RESID 105 (K): H 8.847 8.847 8.700 0.147 RESID 106 (K): N 122.172 122.172 119.017 3.155 RESID 106 (K): HA 3.624 3.624 3.939 -0.315 RESID 106 (K): C 174.499 174.499 177.757 -3.258 RESID 106 (K): CA 57.672 57.672 59.437 -1.764 RESID 106 (K): CB 29.780 29.780 32.364 -2.584 RESID 106 (K): H 8.980 8.980 8.692 0.288 RESID 107 (N): N 112.743 112.743 113.805 -1.062 RESID 107 (N): HA 4.678 4.678 4.545 0.133 RESID 107 (N): C 174.511 174.511 175.910 -1.399 RESID 107 (N): CA 49.523 49.523 54.817 -5.294 RESID 107 (N): CB 35.121 35.121 37.873 -2.752 RESID 107 (N): H 7.352 7.352 8.388 -1.036 RESID 108 (G): N 109.900 109.900 105.951 3.949 RESID 108 (G): C 169.305 169.305 173.757 -4.452 RESID 108 (G): CA 42.207 42.207 44.346 -2.139 RESID 108 (G): H 7.656 7.656 7.940 -0.284 RESID 109 (S): N 112.357 112.357 119.432 -7.075 RESID 109 (S): HA 4.755 4.755 4.363 0.392 RESID 109 (S): C 171.244 171.244 174.502 -3.258 RESID 109 (S): CA 55.139 55.139 59.103 -3.964 RESID 109 (S): CB 62.749 62.749 63.573 -0.824 RESID 109 (S): H 7.280 7.280 8.149 -0.869 RESID 110 (C): N 119.883 119.883 121.803 -1.920 RESID 110 (C): HA 4.296 4.296 4.413 -0.117 RESID 110 (C): C 172.131 172.131 174.970 -2.839 RESID 110 (C): CA 57.858 57.858 58.267 -0.408 RESID 110 (C): CB 37.322 37.322 28.378 8.944 RESID 110 (C): H 9.070 9.070 8.764 0.306 RESID 111 (K): N 128.642 128.642 123.006 5.636 RESID 111 (K): HA 4.380 4.380 4.266 0.114 RESID 111 (K): C 172.265 172.265 176.560 -4.295 RESID 111 (K): CA 52.117 52.117 55.724 -3.607 RESID 111 (K): CB 30.980 30.980 33.113 -2.133 RESID 111 (K): H 8.095 8.095 8.408 -0.313 RESID 112 (R): N 124.700 124.700 120.045 4.655 RESID 112 (R): HA 4.252 4.252 4.598 -0.346 RESID 112 (R): C 175.240 175.240 178.036 -2.796 RESID 112 (R): CA 54.295 54.295 55.589 -1.294 RESID 112 (R): CB 28.927 28.927 31.927 -3.000 RESID 112 (R): H 8.566 8.566 8.218 0.348 RESID 113 (G): N 106.636 106.636 109.936 -3.300 RESID 113 (G): C 169.610 169.610 172.909 -3.299 RESID 113 (G): CA 44.552 44.552 46.469 -1.917 RESID 113 (G): H 9.408 9.408 8.000 1.408 RESID 114 (P): HA 4.321 4.321 4.210 0.111 RESID 114 (P): C 174.543 174.543 178.049 -3.506 RESID 114 (P): CA 62.529 62.529 64.091 -1.562 RESID 115 (R): N 114.500 114.500 115.920 -1.420 RESID 115 (R): HA 4.508 4.508 4.290 0.218 RESID 115 (R): C 174.680 174.680 176.565 -1.885 RESID 115 (R): CA 52.011 52.011 56.921 -4.910 RESID 115 (R): CB 27.143 27.143 30.198 -3.055 RESID 115 (R): H 8.067 8.067 8.341 -0.274 RESID 116 (T): N 111.716 111.716 111.205 0.511 RESID 116 (T): HA 5.198 5.198 4.570 0.628 RESID 116 (T): C 172.573 172.573 174.055 -1.482 RESID 116 (T): CA 58.712 58.712 61.510 -2.798 RESID 116 (T): CB 70.086 70.086 70.242 -0.156 RESID 116 (T): H 7.643 7.643 7.413 0.230 RESID 117 (H): N 112.914 112.914 120.126 -7.212 RESID 117 (H): HA 4.868 4.868 4.823 0.045 RESID 117 (H): C 170.344 170.344 173.125 -2.781 RESID 117 (H): CA 53.291 53.291 54.297 -1.006 RESID 117 (H): CB 29.133 29.133 30.769 -1.636 RESID 117 (H): H 7.091 7.091 7.651 -0.560 RESID 118 (Y): N 123.051 123.051 118.439 4.612 RESID 118 (Y): HA 3.897 3.897 4.136 -0.239 RESID 118 (Y): C 174.446 174.446 177.062 -2.616 RESID 118 (Y): CA 58.801 58.801 59.823 -1.022 RESID 118 (Y): CB 29.959 29.959 38.683 -8.724 RESID 118 (Y): H 9.020 9.020 8.647 0.373 RESID 119 (G): N 116.885 116.885 111.336 5.549 RESID 119 (G): C 172.439 172.439 173.082 -0.643 RESID 119 (G): CA 42.599 42.599 44.452 -1.853 RESID 119 (G): H 7.999 7.999 8.274 -0.275 RESID 120 (Q): N 118.266 118.266 118.515 -0.249 RESID 120 (Q): HA 4.262 4.262 4.326 -0.064 RESID 120 (Q): C 174.995 174.995 175.096 -0.101 RESID 120 (Q): CA 52.617 52.617 54.385 -1.768 RESID 120 (Q): CB 27.324 27.324 31.206 -3.882 RESID 120 (Q): H 7.003 7.003 7.558 -0.555 RESID 121 (K): N 121.222 121.222 119.736 1.486 RESID 121 (K): HA 3.809 3.809 4.003 -0.194 RESID 121 (K): C 172.702 172.702 178.207 -5.505 RESID 121 (K): CA 56.243 56.243 57.837 -1.594 RESID 121 (K): CB 29.598 29.598 32.596 -2.998 RESID 121 (K): H 8.477 8.477 8.461 0.016 RESID 122 (A): N 116.019 116.019 122.288 -6.269 RESID 122 (A): HA 3.947 3.947 3.920 0.027 RESID 122 (A): C 172.756 172.756 179.017 -6.261 RESID 122 (A): CA 52.338 52.338 54.563 -2.225 RESID 122 (A): CB 18.675 18.675 18.311 0.363 RESID 122 (A): H 7.526 7.526 7.835 -0.309 RESID 123 (I): N 101.200 101.200 111.208 -10.008 RESID 123 (I): HA 5.184 5.184 4.393 0.791 RESID 123 (I): C 172.790 172.790 174.681 -1.891 RESID 123 (I): CA 57.297 57.297 61.065 -3.768 RESID 123 (I): CB 35.425 35.425 37.334 -1.909 RESID 123 (I): H 5.794 5.794 7.553 -1.759 RESID 124 (L): N 121.554 121.554 120.416 1.138 RESID 124 (L): HA 4.597 4.597 4.305 0.292 RESID 124 (L): C 173.411 173.411 175.507 -2.096 RESID 124 (L): CA 51.686 51.686 54.601 -2.915 RESID 124 (L): CB 39.622 39.622 42.244 -2.622 RESID 124 (L): H 6.716 6.716 6.771 -0.055 RESID 125 (F): N 121.900 121.900 118.985 2.915 RESID 125 (F): HA 5.612 5.612 5.281 0.331 RESID 125 (F): C 172.768 172.768 174.608 -1.840 RESID 125 (F): CA 54.604 54.604 56.748 -2.144 RESID 125 (F): CB 41.692 41.692 43.969 -2.277 RESID 125 (F): H 9.226 9.226 8.189 1.037 RESID 126 (L): N 125.427 125.427 121.916 3.511 RESID 126 (L): CA 48.875 48.875 52.422 -3.547 RESID 126 (L): H 9.932 9.932 8.825 1.107 RESID 127 (P): HA 5.587 5.587 4.781 0.806 RESID 127 (P): C 174.541 174.541 176.158 -1.617 RESID 127 (P): CA 58.907 58.907 62.396 -3.489 RESID 127 (P): CB 28.730 28.730 31.426 -2.696 RESID 128 (L): N 129.196 129.196 126.586 2.610 RESID 128 (L): C 175.960 175.960 174.944 1.016 RESID 128 (L): CA 49.523 49.523 51.806 -2.283 RESID 128 (L): H 9.674 9.674 8.069 1.605 RESID 129 (P): HA 4.710 4.710 4.483 0.227 RESID 129 (P): C 174.414 174.414 176.469 -2.055 RESID 129 (P): CA 60.043 60.043 62.594 -2.551 RESID 129 (P): CB 29.800 29.800 32.273 -2.473 N HA C CA CB H RESID 3 (K): 11.191 0.019 ----- -1.865 ----- 0.363 RESID 4 (P): ----- 0.161 -3.565 -2.035 -1.449 ----- RESID 5 (K): -1.349 -0.006 -3.835 -2.478 -1.855 1.316 RESID 6 (L): -4.392 0.209 -1.709 -3.452 -2.425 0.502 RESID 7 (L): -0.089 0.478 -3.473 -0.560 ----- 1.511 RESID 8 (Y): -1.394 -0.278 -3.816 -2.194 -2.248 0.172 RESID 9 (C): 2.939 -0.438 -2.962 -2.614 -3.214 1.206 RESID 10 (S): 0.398 -0.346 -3.263 -2.279 -1.608 -0.414 RESID 11 (N): -1.609 -0.185 ----- -2.311 ----- -0.560 RESID 12 (G): 3.065 ----- -2.391 -3.023 ----- -0.984 RESID 13 (G): 1.181 ----- -2.199 -0.211 ----- -0.904 RESID 14 (H): -2.539 -0.910 -2.265 -0.243 -1.053 -1.095 RESID 15 (F): 0.707 0.232 -2.080 -3.209 -2.926 0.032 RESID 16 (L): 0.617 -0.030 -3.689 -0.613 -0.962 0.063 RESID 17 (R): -0.644 -0.209 -3.289 -1.156 -1.138 1.197 RESID 18 (I): -4.493 0.270 -0.871 -2.604 ----- -0.934 RESID 19 (L): 0.485 ----- ----- -1.791 ----- 1.023 RESID 20 (P): ----- 0.071 -2.854 -1.882 -2.080 ----- RESID 21 (D): -2.038 0.041 -2.334 -3.523 -3.232 -0.984 RESID 22 (G): -0.395 ----- -0.824 -1.480 ----- 0.516 RESID 23 (T): 0.547 -0.166 -2.860 -0.316 -4.125 0.320 RESID 24 (V): -5.855 0.323 -2.841 -3.778 0.008 -0.626 RESID 25 (D): 5.981 -0.511 -4.495 -1.643 -6.019 0.779 RESID 26 (G): -3.350 ----- -3.155 -2.132 ----- -0.404 RESID 27 (T): -3.570 0.216 -4.849 -3.234 -3.538 0.320 RESID 28 (R): 0.903 0.319 -3.082 -2.374 6.688 0.154 RESID 29 (D): -0.322 0.024 -4.236 -4.209 -3.386 0.582 RESID 30 (R): 0.926 -0.304 -3.430 -2.252 -2.588 -0.174 RESID 31 (S): -1.754 -0.055 -1.763 -2.734 -0.425 0.469 RESID 32 (D): 1.030 -0.429 -0.738 -0.214 -2.071 -0.626 RESID 33 (Q): 5.628 -0.348 -0.746 -0.796 -2.679 0.309 RESID 34 (H): 0.693 0.241 -4.460 -1.270 -4.803 1.555 RESID 35 (I): -6.137 0.675 -3.049 -2.757 -2.422 -0.863 RESID 36 (Q): -0.208 0.101 -2.067 -1.858 -3.366 -0.483 RESID 37 (L): 3.006 0.344 -2.150 -2.070 -3.125 1.269 RESID 38 (Q): -0.968 -0.064 -1.467 -2.437 -1.002 0.746 RESID 39 (L): 2.469 0.342 -1.949 -1.223 -1.898 0.154 RESID 40 (S): -2.486 -0.353 -3.360 -1.768 -18.922 0.463 RESID 41 (A): -2.695 0.094 -2.148 -1.570 7.220 -0.463 RESID 42 (E): 2.550 -0.021 -2.912 -2.666 -2.410 -0.701 RESID 43 (S): -1.607 -0.210 -2.728 -2.605 -3.508 0.056 RESID 44 (V): -1.402 -0.036 -1.020 -0.205 -1.366 -0.280 RESID 45 (G): -0.227 ----- -2.462 -1.190 ----- 0.768 RESID 46 (E): -3.175 0.764 -2.213 -3.989 -1.074 -0.239 RESID 47 (V): -2.868 0.491 -1.027 -2.920 -1.777 0.793 RESID 48 (Y): -2.953 0.305 -2.232 -2.617 -2.205 -0.057 RESID 49 (I): -2.268 0.060 -3.734 -1.406 3.608 1.305 RESID 50 (K): -4.571 0.168 -1.684 -3.149 -0.752 1.185 RESID 51 (S): 0.908 -0.292 -0.745 -1.915 -3.657 0.757 RESID 52 (T): 6.846 -0.405 -2.187 -0.609 -3.774 -0.149 RESID 53 (E): 0.463 -0.011 -2.539 -2.512 -1.887 0.038 RESID 54 (T): -9.350 0.359 -1.668 -4.027 -0.812 -0.141 RESID 55 (G): 1.381 ----- -2.757 -1.182 ----- -0.567 RESID 56 (Q): -3.285 -0.402 -3.181 -0.472 -1.850 -0.424 RESID 57 (Y): -1.338 -0.740 -2.502 -4.611 0.527 0.327 RESID 58 (L): 0.375 -0.279 -3.187 -1.924 -3.016 0.721 RESID 59 (A): -0.062 0.074 -2.277 -2.104 -0.990 0.513 RESID 60 (M): -7.605 -0.187 -1.083 -1.962 -0.882 -0.658 RESID 61 (D): 3.487 -0.262 -1.759 -1.737 -2.583 0.908 RESID 62 (T): -4.935 -0.054 -3.385 -2.532 -2.034 -0.707 RESID 63 (D): 1.604 0.346 -2.661 -3.840 -2.568 0.437 RESID 64 (G): 2.278 ----- -1.523 -1.601 ----- 0.021 RESID 65 (L): 2.822 -0.130 -1.161 -0.948 -4.897 1.233 RESID 66 (L): 2.774 0.280 -2.472 -2.336 -2.098 -1.445 RESID 67 (Y): -0.817 0.034 -4.184 -1.892 -1.937 0.682 RESID 68 (G): -2.296 ----- -2.857 -2.654 ----- 0.347 RESID 69 (S): 1.260 0.098 -1.226 -2.557 -1.750 0.917 RESID 70 (Q): 2.591 -0.094 -3.783 -1.749 -2.099 0.426 RESID 71 (T): -4.703 0.019 ----- -3.716 ----- -0.244 RESID 72 (P): ----- -0.014 -2.512 -2.314 -4.912 ----- RESID 73 (N): -4.359 ----- ----- -1.190 ----- -0.325 RESID 74 (E): ----- 0.200 -1.399 -2.018 -2.048 0.149 RESID 75 (E): 0.251 -0.001 -3.145 -1.436 -4.002 0.616 RESID 76 (C): -2.478 0.688 -2.877 -3.444 -1.668 0.117 RESID 77 (L): -4.365 0.661 -0.911 -2.747 0.060 -0.592 RESID 78 (F): 0.274 -0.030 -3.053 -1.428 -1.972 0.980 RESID 79 (L): -1.459 -0.065 -3.561 -2.990 -3.784 0.719 RESID 80 (E): -0.661 0.361 -2.442 -4.489 -0.132 -0.281 RESID 81 (R): 4.781 -0.094 -2.059 -1.458 4.700 0.418 RESID 82 (L): 0.559 0.044 -2.156 -1.795 -2.455 -0.299 RESID 83 (E): -11.175 0.353 -0.881 -3.541 2.092 -1.150 RESID 84 (E): -3.888 0.080 -1.288 -1.904 -1.188 -0.538 RESID 85 (N): 1.543 -0.051 -2.158 -2.830 -2.494 -0.251 RESID 86 (H): -7.185 -0.292 -3.544 -1.996 -6.768 0.362 RESID 87 (Y): -0.278 0.292 -3.517 -2.823 -0.585 -0.109 RESID 88 (N): 1.213 0.381 -2.055 -2.251 -1.240 1.126 RESID 89 (T): -5.419 0.198 -2.572 -3.035 -1.103 -0.289 RESID 90 (Y): -4.373 0.340 -2.411 -1.715 -1.971 1.153 RESID 91 (I): 0.117 0.293 -2.436 -3.604 -4.427 0.399 RESID 92 (S): -1.908 -0.416 -1.418 -2.950 -1.696 -0.104 RESID 93 (K): 4.058 -0.173 -1.894 -1.241 -1.755 -0.104 RESID 94 (K): 2.826 -0.109 -2.255 -1.628 -2.068 0.832 RESID 95 (H): -2.510 -0.217 -0.045 -3.337 -1.958 -0.367 RESID 96 (A): 1.830 -0.032 -0.502 -0.740 -2.871 -0.678 RESID 97 (E): -1.611 0.014 -2.685 -2.341 -2.166 0.124 RESID 98 (K): -0.970 -0.111 -1.968 -2.958 -2.150 -0.508 RESID 99 (N): -2.575 -0.673 -3.913 -1.847 -1.642 0.169 RESID 100 (W): -4.288 -0.378 -3.720 -1.314 0.046 -1.255 RESID 101 (F): 2.918 0.192 -1.029 -1.784 -1.858 -0.170 RESID 102 (V): 0.971 -0.386 -1.187 -1.317 -2.689 0.300 RESID 103 (G): 1.706 ----- -2.999 -1.189 ----- 0.800 RESID 104 (L): -0.622 0.288 -1.228 -2.615 -2.815 0.228 RESID 105 (K): -2.346 -0.010 -1.352 -2.075 ----- 0.147 RESID 106 (K): 3.155 -0.315 -3.258 -1.764 -2.584 0.288 RESID 107 (N): -1.062 0.133 -1.399 -5.294 -2.752 -1.036 RESID 108 (G): 3.949 ----- -4.452 -2.139 ----- -0.284 RESID 109 (S): -7.075 0.392 -3.258 -3.964 -0.824 -0.869 RESID 110 (C): -1.920 -0.117 -2.839 -0.408 8.944 0.306 RESID 111 (K): 5.636 0.114 -4.295 -3.607 -2.133 -0.313 RESID 112 (R): 4.655 -0.346 -2.796 -1.294 -3.000 0.348 RESID 113 (G): -3.300 ----- -3.299 -1.917 ----- 1.408 RESID 114 (P): ----- 0.111 -3.506 -1.562 ----- ----- RESID 115 (R): -1.420 0.218 -1.885 -4.910 -3.055 -0.274 RESID 116 (T): 0.511 0.628 -1.482 -2.798 -0.156 0.230 RESID 117 (H): -7.212 0.045 -2.781 -1.006 -1.636 -0.560 RESID 118 (Y): 4.612 -0.239 -2.616 -1.022 -8.724 0.373 RESID 119 (G): 5.549 ----- -0.643 -1.853 ----- -0.275 RESID 120 (Q): -0.249 -0.064 -0.101 -1.768 -3.882 -0.555 RESID 121 (K): 1.486 -0.194 -5.505 -1.594 -2.998 0.016 RESID 122 (A): -6.269 0.027 -6.261 -2.225 0.363 -0.309 RESID 123 (I): -10.008 0.791 -1.891 -3.768 -1.909 -1.759 RESID 124 (L): 1.138 0.292 -2.096 -2.915 -2.622 -0.055 RESID 125 (F): 2.915 0.331 -1.840 -2.144 -2.277 1.037 RESID 126 (L): 3.511 ----- ----- -3.547 ----- 1.107 RESID 127 (P): ----- 0.806 -1.617 -3.489 -2.696 ----- RESID 128 (L): 2.610 ----- 1.016 -2.283 ----- 1.605 RESID 129 (P): ----- 0.227 -2.055 -2.551 -2.473 ----- DATA CS_STAT_INFO N RMS: 3.628 ppm Count: 121 Average Difference: 0.562 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 133 Average Difference: -0.030 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.699 ppm Count: 122 Average Difference: 2.443 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 2.497 ppm Count: 128 Average Difference: 2.248 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 3.519 ppm Count: 104 Average Difference: 2.004 +/- 2.907 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 122 Average Difference: -0.108 +/- 0.704 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.632 -0.632 RESID 2 (K): HA 4.270 4.270 4.515 -0.245 RESID 2 (K): C 174.300 174.300 176.406 -2.106 RESID 2 (K): CA 51.913 51.913 56.117 -4.204 RESID 2 (K): H 7.955 7.955 8.143 -0.188 RESID 3 (K): N 131.140 131.140 121.785 9.355 RESID 3 (K): HA 4.600 4.600 4.599 0.001 RESID 3 (K): CA 51.900 51.900 54.059 -2.159 RESID 3 (K): H 8.060 8.060 7.811 0.249 RESID 4 (P): HA 4.716 4.716 4.476 0.240 RESID 4 (P): C 172.359 172.359 175.914 -3.555 RESID 4 (P): CA 60.687 60.687 62.864 -2.177 RESID 4 (P): CB 30.627 30.627 32.090 -1.463 RESID 5 (K): N 119.100 119.100 119.403 -0.303 RESID 5 (K): HA 5.062 5.062 5.058 0.004 RESID 5 (K): C 171.776 171.776 175.416 -3.640 RESID 5 (K): CA 51.445 51.445 54.131 -2.686 RESID 5 (K): CB 34.945 34.945 37.531 -2.586 RESID 5 (K): H 9.357 9.357 8.282 1.075 RESID 6 (L): N 117.400 117.400 121.539 -4.139 RESID 6 (L): HA 4.984 4.984 4.820 0.164 RESID 6 (L): C 174.676 174.676 176.343 -1.667 RESID 6 (L): CA 50.259 50.259 53.726 -3.467 RESID 6 (L): CB 41.472 41.472 43.907 -2.435 RESID 6 (L): H 8.944 8.944 8.622 0.322 RESID 7 (L): N 125.000 125.000 125.064 -0.064 RESID 7 (L): HA 5.083 5.083 4.569 0.514 RESID 7 (L): C 172.290 172.290 175.930 -3.640 RESID 7 (L): CA 53.596 53.596 54.179 -0.583 RESID 7 (L): H 10.297 10.297 8.812 1.485 RESID 8 (Y): N 125.000 125.000 127.014 -2.014 RESID 8 (Y): HA 4.592 4.592 4.509 0.083 RESID 8 (Y): C 171.270 171.270 174.604 -3.334 RESID 8 (Y): CA 54.761 54.761 57.452 -2.691 RESID 8 (Y): CB 37.988 37.988 40.423 -2.435 RESID 8 (Y): H 8.483 8.483 8.484 -0.001 RESID 9 (C): N 130.104 130.104 126.510 3.594 RESID 9 (C): HA 4.163 4.163 4.459 -0.296 RESID 9 (C): C 172.619 172.619 174.952 -2.333 RESID 9 (C): CA 55.588 55.588 57.274 -1.686 RESID 9 (C): CB 26.864 26.864 30.168 -3.304 RESID 9 (C): H 9.235 9.235 7.709 1.526 RESID 10 (S): N 122.600 122.600 123.765 -1.165 RESID 10 (S): HA 3.920 3.920 4.252 -0.332 RESID 10 (S): C 172.210 172.210 175.406 -3.196 RESID 10 (S): CA 57.853 57.853 60.148 -2.295 RESID 10 (S): CB 61.820 61.820 63.223 -1.403 RESID 10 (S): H 8.173 8.173 8.536 -0.363 RESID 11 (N): N 119.550 119.550 120.121 -0.571 RESID 11 (N): HA 4.360 4.360 4.489 -0.129 RESID 11 (N): CA 52.430 52.430 55.371 -2.941 RESID 11 (N): H 7.450 7.450 7.543 -0.093 RESID 12 (G): N 109.300 109.300 105.248 4.052 RESID 12 (G): C 171.806 171.806 173.711 -1.905 RESID 12 (G): CA 41.915 41.915 44.878 -2.963 RESID 12 (G): H 7.096 7.096 8.145 -1.049 RESID 13 (G): N 109.300 109.300 109.689 -0.389 RESID 13 (G): C 170.445 170.445 172.546 -2.101 RESID 13 (G): CA 44.272 44.272 44.438 -0.166 RESID 13 (G): H 7.096 7.096 7.979 -0.883 RESID 14 (H): N 113.600 113.600 117.356 -3.756 RESID 14 (H): HA 4.104 4.104 5.087 -0.983 RESID 14 (H): C 171.281 171.281 173.828 -2.547 RESID 14 (H): CA 54.319 54.319 54.636 -0.317 RESID 14 (H): CB 31.792 31.792 32.907 -1.115 RESID 14 (H): H 6.302 6.302 7.286 -0.984 RESID 15 (F): N 120.700 120.700 120.074 0.626 RESID 15 (F): HA 5.390 5.390 5.169 0.221 RESID 15 (F): C 173.938 173.938 176.046 -2.108 RESID 15 (F): CA 54.273 54.273 57.268 -2.995 RESID 15 (F): CB 37.632 37.632 40.731 -3.099 RESID 15 (F): H 9.298 9.298 9.063 0.235 RESID 16 (L): N 124.700 124.700 123.997 0.703 RESID 16 (L): HA 4.394 4.394 4.395 -0.001 RESID 16 (L): C 171.758 171.758 175.555 -3.797 RESID 16 (L): CA 54.440 54.440 55.092 -0.652 RESID 16 (L): CB 41.301 41.301 41.941 -0.640 RESID 16 (L): H 8.480 8.480 8.312 0.168 RESID 17 (R): N 126.971 126.971 127.387 -0.416 RESID 17 (R): HA 4.715 4.715 4.751 -0.036 RESID 17 (R): C 171.302 171.302 174.427 -3.125 RESID 17 (R): CA 53.301 53.301 54.450 -1.149 RESID 17 (R): CB 32.620 32.620 33.782 -1.162 RESID 17 (R): H 9.339 9.339 8.171 1.167 RESID 18 (I): N 120.966 120.966 124.383 -3.417 RESID 18 (I): HA 4.563 4.563 4.624 -0.061 RESID 18 (I): C 173.747 173.747 174.928 -1.181 RESID 18 (I): CA 57.903 57.903 60.244 -2.341 RESID 18 (I): H 6.989 6.989 8.009 -1.020 RESID 19 (L): N 128.097 128.097 127.983 0.114 RESID 19 (L): CA 51.419 51.419 53.698 -2.279 RESID 19 (L): H 8.940 8.940 8.092 0.848 RESID 20 (P): HA 4.319 4.319 4.320 -0.001 RESID 20 (P): C 173.966 173.966 176.826 -2.860 RESID 20 (P): CA 62.710 62.710 64.684 -1.974 RESID 20 (P): CB 29.518 29.518 31.789 -2.271 RESID 21 (D): N 114.000 114.000 115.534 -1.534 RESID 21 (D): HA 4.513 4.513 4.500 0.013 RESID 21 (D): C 174.570 174.570 177.151 -2.581 RESID 21 (D): CA 51.361 51.361 54.556 -3.195 RESID 21 (D): CB 37.419 37.419 40.950 -3.531 RESID 21 (D): H 7.415 7.415 8.195 -0.780 RESID 22 (G): N 109.100 109.100 107.429 1.671 RESID 22 (G): C 172.565 172.565 173.305 -0.740 RESID 22 (G): CA 43.166 43.166 44.631 -1.465 RESID 22 (G): H 8.404 8.404 7.941 0.463 RESID 23 (T): N 116.800 116.800 115.562 1.238 RESID 23 (T): HA 4.489 4.489 4.668 -0.179 RESID 23 (T): C 170.170 170.170 173.084 -2.914 RESID 23 (T): CA 61.304 61.304 61.484 -0.180 RESID 23 (T): CB 67.455 67.455 71.827 -4.372 RESID 23 (T): H 7.894 7.894 7.513 0.381 RESID 24 (V): N 123.100 123.100 128.488 -5.388 RESID 24 (V): HA 5.084 5.084 4.911 0.173 RESID 24 (V): C 171.629 171.629 174.785 -3.156 RESID 24 (V): CA 58.203 58.203 61.618 -3.415 RESID 24 (V): CB 31.847 31.847 32.057 -0.210 RESID 24 (V): H 7.792 7.792 8.632 -0.840 RESID 25 (D): N 131.200 131.200 125.657 5.543 RESID 25 (D): HA 4.313 4.313 4.834 -0.521 RESID 25 (D): C 170.281 170.281 174.530 -4.249 RESID 25 (D): CA 50.847 50.847 52.067 -1.220 RESID 25 (D): CB 38.730 38.730 44.071 -5.341 RESID 25 (D): H 8.906 8.906 8.220 0.686 RESID 26 (G): N 102.500 102.500 106.545 -4.045 RESID 26 (G): C 169.975 169.975 173.347 -3.372 RESID 26 (G): CA 42.057 42.057 44.130 -2.073 RESID 26 (G): H 7.891 7.891 8.448 -0.557 RESID 27 (T): N 112.700 112.700 116.816 -4.116 RESID 27 (T): HA 5.189 5.189 5.016 0.173 RESID 27 (T): C 170.554 170.554 175.495 -4.941 RESID 27 (T): CA 56.740 56.740 59.739 -2.999 RESID 27 (T): CB 67.326 67.326 70.857 -3.531 RESID 27 (T): H 8.529 8.529 8.052 0.477 RESID 28 (R): N 127.500 127.500 126.265 1.235 RESID 28 (R): HA 4.691 4.691 4.329 0.362 RESID 28 (R): C 173.450 173.450 176.742 -3.292 RESID 28 (R): CA 54.938 54.938 57.410 -2.472 RESID 28 (R): CB 37.260 37.260 30.608 6.652 RESID 28 (R): H 8.993 8.993 8.800 0.193 RESID 29 (D): N 121.000 121.000 119.752 1.248 RESID 29 (D): HA 4.661 4.661 4.563 0.098 RESID 29 (D): C 172.275 172.275 176.646 -4.371 RESID 29 (D): CA 50.779 50.779 55.018 -4.239 RESID 29 (D): CB 38.511 38.511 41.674 -3.163 RESID 29 (D): H 8.323 8.323 7.829 0.494 RESID 30 (R): N 126.100 126.100 124.499 1.601 RESID 30 (R): HA 3.592 3.592 3.843 -0.251 RESID 30 (R): C 173.454 173.454 175.857 -2.403 RESID 30 (R): CA 54.924 54.924 57.433 -2.509 RESID 30 (R): CB 28.367 28.367 30.483 -2.116 RESID 30 (R): H 8.342 8.342 8.512 -0.170 RESID 31 (S): N 113.600 113.600 114.611 -1.011 RESID 31 (S): HA 4.397 4.397 4.476 -0.079 RESID 31 (S): C 171.758 171.758 173.383 -1.625 RESID 31 (S): CA 55.918 55.918 57.872 -1.954 RESID 31 (S): CB 61.807 61.807 62.436 -0.629 RESID 31 (S): H 8.379 8.379 8.082 0.297 RESID 32 (D): N 125.000 125.000 122.407 2.593 RESID 32 (D): HA 4.276 4.276 4.733 -0.457 RESID 32 (D): C 174.497 174.497 175.371 -0.874 RESID 32 (D): CA 53.116 53.116 52.770 0.346 RESID 32 (D): CB 41.585 41.585 43.289 -1.704 RESID 32 (D): H 7.105 7.105 7.642 -0.537 RESID 33 (Q): N 124.700 124.700 119.239 5.461 RESID 33 (Q): HA 4.061 4.061 4.417 -0.356 RESID 33 (Q): C 174.900 174.900 175.912 -1.012 RESID 33 (Q): CA 55.127 55.127 56.257 -1.130 RESID 33 (Q): CB 26.601 26.601 29.046 -2.445 RESID 33 (Q): H 8.775 8.775 8.583 0.192 RESID 34 (H): N 116.700 116.700 116.431 0.269 RESID 34 (H): HA 4.885 4.885 4.643 0.242 RESID 34 (H): C 172.307 172.307 177.324 -5.017 RESID 34 (H): CA 55.739 55.739 57.818 -2.079 RESID 34 (H): CB 26.065 26.065 30.908 -4.843 RESID 34 (H): H 9.681 9.681 8.273 1.408 RESID 35 (I): N 108.600 108.600 115.399 -6.799 RESID 35 (I): HA 5.114 5.114 4.094 1.020 RESID 35 (I): C 172.249 172.249 175.609 -3.360 RESID 35 (I): CA 58.395 58.395 62.058 -3.663 RESID 35 (I): CB 35.989 35.989 38.087 -2.098 RESID 35 (I): H 6.711 6.711 7.561 -0.850 RESID 36 (Q): N 120.018 120.018 119.826 0.192 RESID 36 (Q): HA 4.261 4.261 4.155 0.106 RESID 36 (Q): C 172.952 172.952 175.091 -2.139 RESID 36 (Q): CA 55.111 55.111 57.094 -1.983 RESID 36 (Q): CB 25.190 25.190 28.782 -3.592 RESID 36 (Q): H 7.178 7.178 7.658 -0.480 RESID 37 (L): N 127.600 127.600 124.905 2.695 RESID 37 (L): HA 5.315 5.315 4.974 0.341 RESID 37 (L): C 172.877 172.877 174.949 -2.072 RESID 37 (L): CA 51.329 51.329 53.611 -2.282 RESID 37 (L): CB 42.165 42.165 45.258 -3.093 RESID 37 (L): H 9.110 9.110 7.992 1.118 RESID 38 (Q): N 120.583 120.583 123.451 -2.868 RESID 38 (Q): HA 4.623 4.623 4.679 -0.056 RESID 38 (Q): C 172.676 172.676 174.352 -1.676 RESID 38 (Q): CA 51.810 51.810 54.370 -2.560 RESID 38 (Q): CB 29.259 29.259 29.866 -0.607 RESID 38 (Q): H 9.556 9.556 8.832 0.724 RESID 39 (L): N 131.700 131.700 129.006 2.694 RESID 39 (L): HA 5.506 5.506 5.007 0.499 RESID 39 (L): C 174.601 174.601 177.114 -2.513 RESID 39 (L): CA 53.062 53.062 54.520 -1.458 RESID 39 (L): CB 40.765 40.765 42.658 -1.893 RESID 39 (L): H 8.926 8.926 8.699 0.227 RESID 40 (S): N 115.900 115.900 118.573 -2.673 RESID 40 (S): HA 4.676 4.676 4.829 -0.153 RESID 40 (S): C 170.046 170.046 173.442 -3.396 RESID 40 (S): CA 54.925 54.925 56.633 -1.708 RESID 40 (S): CB 46.694 46.694 65.864 -19.170 RESID 40 (S): H 8.569 8.569 8.183 0.386 RESID 41 (A): N 125.900 125.900 128.030 -2.130 RESID 41 (A): HA 5.016 5.016 4.825 0.191 RESID 41 (A): C 175.352 175.352 177.232 -1.880 RESID 41 (A): CA 49.309 49.309 50.650 -1.341 RESID 41 (A): CB 27.376 27.376 20.416 6.960 RESID 41 (A): H 8.357 8.357 8.652 -0.295 RESID 42 (E): N 125.400 125.400 122.056 3.344 RESID 42 (E): HA 4.444 4.444 4.549 -0.105 RESID 42 (E): C 174.014 174.014 176.670 -2.656 RESID 42 (E): CA 54.611 54.611 56.926 -2.315 RESID 42 (E): CB 28.181 28.181 31.108 -2.926 RESID 42 (E): H 8.485 8.485 9.061 -0.576 RESID 43 (S): N 113.900 113.900 115.637 -1.737 RESID 43 (S): HA 4.516 4.516 4.705 -0.189 RESID 43 (S): C 171.119 171.119 173.344 -2.225 RESID 43 (S): CA 55.014 55.014 57.536 -2.522 RESID 43 (S): CB 61.687 61.687 65.076 -3.389 RESID 43 (S): H 8.020 8.020 7.890 0.130 RESID 44 (V): N 121.100 121.100 122.277 -1.177 RESID 44 (V): HA 3.868 3.868 3.929 -0.061 RESID 44 (V): C 175.533 175.533 176.893 -1.360 RESID 44 (V): CA 62.838 62.838 62.979 -0.141 RESID 44 (V): CB 28.991 28.991 31.159 -2.168 RESID 44 (V): H 8.113 8.113 8.295 -0.182 RESID 45 (G): N 115.545 115.545 116.548 -1.003 RESID 45 (G): C 170.948 170.948 173.102 -2.154 RESID 45 (G): CA 43.553 43.553 44.958 -1.405 RESID 45 (G): H 8.807 8.807 8.652 0.155 RESID 46 (E): N 121.200 121.200 119.437 1.763 RESID 46 (E): HA 5.442 5.442 5.469 -0.027 RESID 46 (E): C 173.583 173.583 174.370 -0.787 RESID 46 (E): CA 52.751 52.751 55.297 -2.546 RESID 46 (E): CB 29.432 29.432 33.452 -4.020 RESID 46 (E): H 7.985 7.985 7.587 0.398 RESID 47 (V): N 116.400 116.400 119.566 -3.166 RESID 47 (V): HA 5.505 5.505 4.961 0.544 RESID 47 (V): C 172.960 172.960 173.619 -0.659 RESID 47 (V): CA 56.846 56.846 59.573 -2.727 RESID 47 (V): CB 33.714 33.714 35.062 -1.348 RESID 47 (V): H 9.560 9.560 8.475 1.085 RESID 48 (Y): N 117.400 117.400 120.348 -2.948 RESID 48 (Y): HA 5.290 5.290 4.956 0.334 RESID 48 (Y): C 173.423 173.423 176.054 -2.631 RESID 48 (Y): CA 54.331 54.331 56.986 -2.655 RESID 48 (Y): CB 39.296 39.296 40.748 -1.452 RESID 48 (Y): H 8.415 8.415 8.568 -0.153 RESID 49 (I): N 123.100 123.100 126.213 -3.113 RESID 49 (I): HA 4.341 4.341 4.317 0.024 RESID 49 (I): C 170.853 170.853 174.440 -3.587 RESID 49 (I): CA 59.573 59.573 61.286 -1.713 RESID 49 (I): CB 40.504 40.504 37.040 3.464 RESID 49 (I): H 10.532 10.532 9.342 1.190 RESID 50 (K): N 122.800 122.800 128.230 -5.430 RESID 50 (K): HA 4.991 4.991 4.936 0.055 RESID 50 (K): C 173.759 173.759 175.305 -1.546 RESID 50 (K): CA 51.179 51.179 53.755 -2.576 RESID 50 (K): CB 34.816 34.816 35.791 -0.975 RESID 50 (K): H 9.111 9.111 7.864 1.247 RESID 51 (S): N 117.579 117.579 118.288 -0.709 RESID 51 (S): HA 4.666 4.666 4.985 -0.319 RESID 51 (S): C 175.084 175.084 175.981 -0.897 RESID 51 (S): CA 55.043 55.043 57.045 -2.002 RESID 51 (S): CB 61.065 61.065 64.382 -3.317 RESID 51 (S): H 8.920 8.920 8.237 0.683 RESID 52 (T): N 123.200 123.200 116.980 6.220 RESID 52 (T): HA 3.996 3.996 4.324 -0.328 RESID 52 (T): C 173.566 173.566 175.912 -2.346 RESID 52 (T): CA 62.792 62.792 63.929 -1.137 RESID 52 (T): CB 65.611 65.611 69.305 -3.694 RESID 52 (T): H 8.342 8.342 8.536 -0.194 RESID 53 (E): N 122.000 122.000 121.404 0.596 RESID 53 (E): HA 4.311 4.311 4.249 0.062 RESID 53 (E): C 175.327 175.327 178.063 -2.736 RESID 53 (E): CA 55.889 55.889 58.457 -2.568 RESID 53 (E): CB 28.359 28.359 30.012 -1.653 RESID 53 (E): H 8.312 8.312 8.307 0.005 RESID 54 (T): N 103.100 103.100 112.416 -9.316 RESID 54 (T): HA 4.681 4.681 4.278 0.403 RESID 54 (T): C 173.942 173.942 175.658 -1.716 RESID 54 (T): CA 58.555 58.555 62.758 -4.203 RESID 54 (T): CB 69.030 69.030 69.654 -0.624 RESID 54 (T): H 7.724 7.724 7.801 -0.077 RESID 55 (G): N 110.700 110.700 109.103 1.597 RESID 55 (G): C 170.694 170.694 173.492 -2.798 RESID 55 (G): CA 43.594 43.594 44.821 -1.227 RESID 55 (G): H 7.643 7.643 8.254 -0.611 RESID 56 (Q): N 115.000 115.000 118.147 -3.147 RESID 56 (Q): HA 4.311 4.311 4.621 -0.310 RESID 56 (Q): C 172.141 172.141 175.344 -3.203 RESID 56 (Q): CA 53.898 53.898 54.306 -0.408 RESID 56 (Q): CB 30.456 30.456 32.101 -1.645 RESID 56 (Q): H 7.281 7.281 7.584 -0.303 RESID 57 (Y): N 119.400 119.400 121.406 -2.006 RESID 57 (Y): HA 4.128 4.128 4.790 -0.662 RESID 57 (Y): C 173.320 173.320 175.744 -2.424 RESID 57 (Y): CA 53.356 53.356 58.519 -5.163 RESID 57 (Y): CB 40.466 40.466 39.696 0.770 RESID 57 (Y): H 9.254 9.254 8.662 0.592 RESID 58 (L): N 123.600 123.600 123.930 -0.330 RESID 58 (L): HA 4.128 4.128 4.371 -0.243 RESID 58 (L): C 172.320 172.320 175.133 -2.813 RESID 58 (L): CA 53.256 53.256 55.233 -1.977 RESID 58 (L): CB 40.466 40.466 43.001 -2.535 RESID 58 (L): H 9.126 9.126 8.783 0.343 RESID 59 (A): N 126.947 126.947 128.112 -1.165 RESID 59 (A): HA 5.124 5.124 5.050 0.074 RESID 59 (A): C 172.722 172.722 175.231 -2.509 RESID 59 (A): CA 48.450 48.450 50.117 -1.667 RESID 59 (A): CB 21.261 21.261 22.502 -1.241 RESID 59 (A): H 8.656 8.656 8.431 0.225 RESID 60 (M): N 116.602 116.602 123.325 -6.723 RESID 60 (M): HA 5.527 5.527 5.528 -0.001 RESID 60 (M): C 173.753 173.753 174.885 -1.132 RESID 60 (M): CA 52.251 52.251 54.212 -1.961 RESID 60 (M): CB 35.046 35.046 35.314 -0.268 RESID 60 (M): H 7.521 7.521 8.178 -0.657 RESID 61 (D): N 128.445 128.445 125.192 3.253 RESID 61 (D): HA 5.046 5.046 5.237 -0.191 RESID 61 (D): C 175.800 175.800 178.022 -2.222 RESID 61 (D): CA 51.480 51.480 53.666 -2.186 RESID 61 (D): CB 39.346 39.346 41.540 -2.194 RESID 61 (D): H 9.159 9.159 8.477 0.682 RESID 62 (T): N 107.806 107.806 113.635 -5.829 RESID 62 (T): HA 4.134 4.134 4.176 -0.042 RESID 62 (T): C 172.355 172.355 175.690 -3.335 RESID 62 (T): CA 62.626 62.626 65.448 -2.822 RESID 62 (T): CB 66.955 66.955 69.040 -2.085 RESID 62 (T): H 7.972 7.972 8.789 -0.817 RESID 63 (D): N 119.831 119.831 118.498 1.333 RESID 63 (D): HA 4.964 4.964 4.574 0.390 RESID 63 (D): C 174.438 174.438 176.940 -2.502 RESID 63 (D): CA 51.865 51.865 56.316 -4.451 RESID 63 (D): CB 39.182 39.182 41.411 -2.229 RESID 63 (D): H 8.333 8.333 7.819 0.514 RESID 64 (G): N 109.142 109.142 104.635 4.507 RESID 64 (G): C 171.248 171.248 173.717 -2.469 RESID 64 (G): CA 42.923 42.923 44.330 -1.407 RESID 64 (G): H 8.264 8.264 7.922 0.342 RESID 65 (L): N 123.137 123.137 121.723 1.414 RESID 65 (L): HA 4.529 4.529 4.451 0.078 RESID 65 (L): C 174.507 174.507 175.798 -1.291 RESID 65 (L): CA 52.224 52.224 53.986 -1.762 RESID 65 (L): CB 40.557 40.557 43.309 -2.752 RESID 65 (L): H 8.636 8.636 7.876 0.760 RESID 66 (L): N 124.493 124.493 120.238 4.255 RESID 66 (L): HA 5.714 5.714 5.371 0.343 RESID 66 (L): C 174.070 174.070 176.445 -2.375 RESID 66 (L): CA 51.635 51.635 53.780 -2.145 RESID 66 (L): CB 40.474 40.474 43.122 -2.648 RESID 66 (L): H 7.431 7.431 8.605 -1.174 RESID 67 (Y): N 120.360 120.360 120.877 -0.517 RESID 67 (Y): HA 5.023 5.023 4.914 0.109 RESID 67 (Y): C 169.640 169.640 173.698 -4.058 RESID 67 (Y): CA 54.076 54.076 56.098 -2.022 RESID 67 (Y): CB 38.903 38.903 40.595 -1.692 RESID 67 (Y): H 9.237 9.237 8.935 0.302 RESID 68 (G): N 105.646 105.646 108.922 -3.276 RESID 68 (G): C 170.551 170.551 173.269 -2.718 RESID 68 (G): CA 41.569 41.569 44.550 -2.981 RESID 68 (G): H 8.928 8.928 8.495 0.433 RESID 69 (S): N 120.100 120.100 118.857 1.243 RESID 69 (S): HA 4.966 4.966 4.757 0.209 RESID 69 (S): C 174.219 174.219 175.369 -1.150 RESID 69 (S): CA 53.737 53.737 56.346 -2.609 RESID 69 (S): CB 63.042 63.042 65.100 -2.058 RESID 69 (S): H 9.608 9.608 8.639 0.969 RESID 70 (Q): N 127.339 127.339 123.021 4.318 RESID 70 (Q): HA 4.286 4.286 4.370 -0.084 RESID 70 (Q): C 173.241 173.241 176.971 -3.730 RESID 70 (Q): CA 56.139 56.139 58.011 -1.872 RESID 70 (Q): CB 27.092 27.092 29.226 -2.134 RESID 70 (Q): H 9.343 9.343 8.840 0.503 RESID 71 (T): N 108.100 108.100 112.831 -4.731 RESID 71 (T): HA 4.780 4.780 4.781 -0.001 RESID 71 (T): CA 55.203 55.203 59.024 -3.821 RESID 71 (T): H 7.532 7.532 7.967 -0.435 RESID 72 (P): HA 4.173 4.173 4.205 -0.032 RESID 72 (P): C 172.920 172.920 175.605 -2.685 RESID 72 (P): CA 60.050 60.050 62.484 -2.434 RESID 72 (P): CB 26.678 26.678 31.453 -4.775 RESID 73 (N): N 119.200 119.200 120.819 -1.619 RESID 73 (N): CA 49.994 49.994 51.596 -1.602 RESID 73 (N): H 7.321 7.321 7.645 -0.324 RESID 74 (E): HA 4.130 4.130 3.910 0.220 RESID 74 (E): C 176.352 176.352 177.981 -1.629 RESID 74 (E): CA 57.131 57.131 59.044 -1.913 RESID 74 (E): CB 27.005 27.005 29.102 -2.097 RESID 74 (E): H 9.030 9.030 8.822 0.208 RESID 75 (E): N 119.200 119.200 119.608 -0.408 RESID 75 (E): HA 4.206 4.206 4.204 0.002 RESID 75 (E): C 173.866 173.866 177.432 -3.566 RESID 75 (E): CA 56.343 56.343 57.951 -1.608 RESID 75 (E): CB 26.028 26.028 29.936 -3.908 RESID 75 (E): H 8.574 8.574 8.292 0.282 RESID 76 (C): N 113.800 113.800 116.221 -2.421 RESID 76 (C): HA 5.426 5.426 4.436 0.990 RESID 76 (C): C 170.849 170.849 173.748 -2.899 RESID 76 (C): CA 55.635 55.635 59.276 -3.641 RESID 76 (C): CB 26.036 26.036 28.267 -2.231 RESID 76 (C): H 7.727 7.727 7.357 0.370 RESID 77 (L): N 118.069 118.069 122.378 -4.309 RESID 77 (L): HA 4.555 4.555 3.748 0.807 RESID 77 (L): C 173.882 173.882 174.871 -0.989 RESID 77 (L): CA 51.793 51.793 54.925 -3.132 RESID 77 (L): CB 42.123 42.123 41.749 0.374 RESID 77 (L): H 6.241 6.241 6.846 -0.605 RESID 78 (F): N 122.377 122.377 122.117 0.260 RESID 78 (F): HA 5.169 5.169 5.250 -0.081 RESID 78 (F): C 171.853 171.853 174.857 -3.004 RESID 78 (F): CA 54.917 54.917 56.024 -1.107 RESID 78 (F): CB 40.597 40.597 43.103 -2.506 RESID 78 (F): H 9.067 9.067 7.869 1.198 RESID 79 (L): N 122.126 122.126 121.867 0.259 RESID 79 (L): HA 4.686 4.686 5.032 -0.346 RESID 79 (L): C 173.055 173.055 176.370 -3.315 RESID 79 (L): CA 51.232 51.232 53.671 -2.439 RESID 79 (L): CB 38.511 38.511 42.676 -4.165 RESID 79 (L): H 9.958 9.958 8.942 1.016 RESID 80 (E): N 126.300 126.300 126.009 0.291 RESID 80 (E): HA 4.832 4.832 4.695 0.137 RESID 80 (E): C 173.355 173.355 175.977 -2.622 RESID 80 (E): CA 52.558 52.558 56.337 -3.779 RESID 80 (E): CB 30.892 30.892 30.606 0.286 RESID 80 (E): H 8.347 8.347 8.739 -0.392 RESID 81 (R): N 129.522 129.522 123.860 5.662 RESID 81 (R): HA 4.659 4.659 4.649 0.010 RESID 81 (R): C 172.258 172.258 174.291 -2.033 RESID 81 (R): CA 52.288 52.288 53.820 -1.532 RESID 81 (R): CB 38.588 38.588 33.706 4.881 RESID 81 (R): H 8.840 8.840 8.386 0.454 RESID 82 (L): N 125.700 125.700 123.385 2.315 RESID 82 (L): HA 4.875 4.875 4.886 -0.011 RESID 82 (L): C 174.567 174.567 176.551 -1.984 RESID 82 (L): CA 52.631 52.631 54.011 -1.380 RESID 82 (L): CB 40.304 40.304 42.721 -2.417 RESID 82 (L): H 8.347 8.347 8.685 -0.338 RESID 83 (E): N 116.100 116.100 127.224 -11.124 RESID 83 (E): HA 4.974 4.974 4.603 0.371 RESID 83 (E): C 174.885 174.885 175.815 -0.930 RESID 83 (E): CA 51.723 51.723 55.622 -3.899 RESID 83 (E): CB 33.703 33.703 31.348 2.355 RESID 83 (E): H 7.204 7.204 8.548 -1.344 RESID 84 (E): N 120.300 120.300 124.172 -3.872 RESID 84 (E): HA 4.112 4.112 4.021 0.091 RESID 84 (E): C 174.261 174.261 175.595 -1.334 RESID 84 (E): CA 55.553 55.553 57.419 -1.866 RESID 84 (E): CB 27.117 27.117 28.303 -1.186 RESID 84 (E): H 8.626 8.626 9.180 -0.554 RESID 85 (N): N 114.800 114.800 113.544 1.256 RESID 85 (N): HA 4.343 4.343 4.409 -0.066 RESID 85 (N): C 172.203 172.203 174.289 -2.086 RESID 85 (N): CA 51.788 51.788 54.600 -2.812 RESID 85 (N): CB 35.301 35.301 37.808 -2.507 RESID 85 (N): H 8.429 8.429 8.637 -0.208 RESID 86 (H): N 108.737 108.737 115.969 -7.232 RESID 86 (H): HA 4.260 4.260 4.542 -0.282 RESID 86 (H): C 171.039 171.039 174.496 -3.457 RESID 86 (H): CA 55.255 55.255 57.293 -2.038 RESID 86 (H): CB 24.858 24.858 31.679 -6.821 RESID 86 (H): H 8.081 8.081 7.738 0.343 RESID 87 (Y): N 117.738 117.738 118.441 -0.703 RESID 87 (Y): HA 4.836 4.836 4.777 0.059 RESID 87 (Y): C 171.983 171.983 175.422 -3.439 RESID 87 (Y): CA 56.163 56.163 58.591 -2.428 RESID 87 (Y): CB 38.643 38.643 39.093 -0.450 RESID 87 (Y): H 7.632 7.632 7.712 -0.080 RESID 88 (N): N 118.891 118.891 118.688 0.203 RESID 88 (N): HA 5.837 5.837 5.548 0.289 RESID 88 (N): C 172.471 172.471 174.990 -2.519 RESID 88 (N): CA 50.063 50.063 52.441 -2.378 RESID 88 (N): CB 40.242 40.242 40.962 -0.720 RESID 88 (N): H 9.840 9.840 8.603 1.237 RESID 89 (T): N 108.521 108.521 112.886 -4.365 RESID 89 (T): HA 5.127 5.127 5.038 0.089 RESID 89 (T): C 170.548 170.548 173.073 -2.525 RESID 89 (T): CA 57.357 57.357 60.185 -2.829 RESID 89 (T): CB 70.868 70.868 72.425 -1.558 RESID 89 (T): H 8.380 8.380 8.727 -0.347 RESID 90 (Y): N 119.000 119.000 119.788 -0.788 RESID 90 (Y): HA 5.472 5.472 5.232 0.240 RESID 90 (Y): C 172.442 172.442 174.584 -2.142 RESID 90 (Y): CA 55.106 55.106 56.786 -1.680 RESID 90 (Y): CB 39.047 39.047 42.386 -3.339 RESID 90 (Y): H 10.247 10.247 9.033 1.214 RESID 91 (I): N 122.546 122.546 121.204 1.342 RESID 91 (I): HA 4.673 4.673 4.407 0.266 RESID 91 (I): C 172.924 172.924 175.409 -2.485 RESID 91 (I): CA 56.346 56.346 59.769 -3.423 RESID 91 (I): CB 36.627 36.627 41.616 -4.989 RESID 91 (I): H 8.781 8.781 8.449 0.332 RESID 92 (S): N 120.200 120.200 122.549 -2.349 RESID 92 (S): HA 4.016 4.016 4.541 -0.525 RESID 92 (S): C 172.863 172.863 174.427 -1.564 RESID 92 (S): CA 55.781 55.781 58.973 -3.192 RESID 92 (S): CB 62.382 62.382 64.087 -1.705 RESID 92 (S): H 8.191 8.191 8.290 -0.099 RESID 93 (K): N 130.618 130.618 126.975 3.643 RESID 93 (K): HA 3.779 3.779 3.970 -0.191 RESID 93 (K): C 176.938 176.938 179.062 -2.124 RESID 93 (K): CA 57.942 57.942 59.480 -1.538 RESID 93 (K): CB 30.889 30.889 32.510 -1.621 RESID 93 (K): H 7.993 7.993 8.321 -0.328 RESID 94 (K): N 120.044 120.044 116.543 3.501 RESID 94 (K): HA 3.851 3.851 4.031 -0.180 RESID 94 (K): C 174.491 174.491 177.037 -2.546 RESID 94 (K): CA 55.868 55.868 57.409 -1.541 RESID 94 (K): CB 30.329 30.329 32.426 -2.097 RESID 94 (K): H 8.616 8.616 8.181 0.435 RESID 95 (H): N 114.486 114.486 117.512 -3.026 RESID 95 (H): HA 4.604 4.604 4.774 -0.170 RESID 95 (H): C 173.734 173.734 173.874 -0.140 RESID 95 (H): CA 51.180 51.180 54.676 -3.496 RESID 95 (H): CB 26.844 26.844 28.777 -1.933 RESID 95 (H): H 7.249 7.249 7.558 -0.309 RESID 96 (A): N 125.204 125.204 122.688 2.516 RESID 96 (A): HA 4.131 4.131 4.182 -0.051 RESID 96 (A): C 178.508 178.508 179.182 -0.674 RESID 96 (A): CA 53.758 53.758 54.530 -0.772 RESID 96 (A): CB 16.578 16.578 19.272 -2.694 RESID 96 (A): H 7.104 7.104 7.491 -0.387 RESID 97 (E): N 118.007 118.007 119.501 -1.494 RESID 97 (E): HA 4.063 4.063 4.067 -0.004 RESID 97 (E): C 174.813 174.813 177.447 -2.634 RESID 97 (E): CA 56.153 56.153 58.571 -2.418 RESID 97 (E): CB 26.241 26.241 28.452 -2.211 RESID 97 (E): H 8.857 8.857 8.736 0.121 RESID 98 (K): N 116.241 116.241 116.796 -0.555 RESID 98 (K): HA 4.280 4.280 4.377 -0.097 RESID 98 (K): C 173.361 173.361 175.310 -1.949 RESID 98 (K): CA 52.852 52.852 55.859 -3.007 RESID 98 (K): CB 29.959 29.959 32.376 -2.417 RESID 98 (K): H 7.196 7.196 7.753 -0.557 RESID 99 (N): N 113.000 113.000 115.998 -2.998 RESID 99 (N): HA 3.772 3.772 4.459 -0.687 RESID 99 (N): C 170.506 170.506 174.374 -3.868 RESID 99 (N): CA 52.240 52.240 54.149 -1.909 RESID 99 (N): CB 35.289 35.289 37.099 -1.810 RESID 99 (N): H 7.842 7.842 7.639 0.203 RESID 100 (W): N 116.000 116.000 121.087 -5.087 RESID 100 (W): HA 4.816 4.816 5.036 -0.220 RESID 100 (W): C 171.701 171.701 175.338 -3.637 RESID 100 (W): CA 53.179 53.179 54.370 -1.191 RESID 100 (W): CB 28.228 28.228 28.519 -0.291 RESID 100 (W): H 6.369 6.369 7.726 -1.357 RESID 101 (F): N 124.185 124.185 121.747 2.438 RESID 101 (F): HA 5.373 5.373 5.419 -0.046 RESID 101 (F): C 175.044 175.044 176.135 -1.091 RESID 101 (F): CA 55.472 55.472 56.814 -1.342 RESID 101 (F): CB 39.220 39.220 41.362 -2.142 RESID 101 (F): H 8.026 8.026 8.205 -0.179 RESID 102 (V): N 120.282 120.282 119.271 1.011 RESID 102 (V): HA 3.939 3.939 4.308 -0.369 RESID 102 (V): C 174.220 174.220 175.474 -1.254 RESID 102 (V): CA 60.975 60.975 62.177 -1.202 RESID 102 (V): CB 30.243 30.243 32.999 -2.756 RESID 102 (V): H 8.499 8.499 8.074 0.425 RESID 103 (G): N 114.668 114.668 112.610 2.058 RESID 103 (G): C 169.388 169.388 172.076 -2.688 RESID 103 (G): CA 43.802 43.802 45.088 -1.286 RESID 103 (G): H 8.996 8.996 8.196 0.800 RESID 104 (L): N 119.100 119.100 119.827 -0.727 RESID 104 (L): HA 4.959 4.959 5.304 -0.345 RESID 104 (L): C 174.252 174.252 176.079 -1.827 RESID 104 (L): CA 51.207 51.207 53.231 -2.024 RESID 104 (L): CB 43.579 43.579 46.388 -2.809 RESID 104 (L): H 8.118 8.118 7.671 0.447 RESID 105 (K): N 118.900 118.900 121.477 -2.577 RESID 105 (K): HA 4.215 4.215 4.215 -0.000 RESID 105 (K): C 176.404 176.404 177.288 -0.884 RESID 105 (K): CA 54.035 54.035 56.231 -2.196 RESID 105 (K): H 8.847 8.847 7.984 0.863 RESID 106 (K): N 122.172 122.172 119.609 2.563 RESID 106 (K): HA 3.624 3.624 3.938 -0.314 RESID 106 (K): C 174.499 174.499 178.044 -3.545 RESID 106 (K): CA 57.672 57.672 59.502 -1.830 RESID 106 (K): CB 29.780 29.780 32.391 -2.611 RESID 106 (K): H 8.980 8.980 8.522 0.458 RESID 107 (N): N 112.743 112.743 113.912 -1.169 RESID 107 (N): HA 4.678 4.678 4.585 0.093 RESID 107 (N): C 174.511 174.511 175.113 -0.602 RESID 107 (N): CA 49.523 49.523 53.804 -4.281 RESID 107 (N): CB 35.121 35.121 38.790 -3.669 RESID 107 (N): H 7.352 7.352 8.061 -0.709 RESID 108 (G): N 109.900 109.900 105.614 4.286 RESID 108 (G): C 169.305 169.305 172.830 -3.525 RESID 108 (G): CA 42.207 42.207 44.239 -2.032 RESID 108 (G): H 7.656 7.656 7.900 -0.244 RESID 109 (S): N 112.357 112.357 115.318 -2.961 RESID 109 (S): HA 4.755 4.755 4.608 0.147 RESID 109 (S): C 171.244 171.244 173.414 -2.170 RESID 109 (S): CA 55.139 55.139 56.918 -1.779 RESID 109 (S): CB 62.749 62.749 66.752 -4.003 RESID 109 (S): H 7.280 7.280 7.564 -0.284 RESID 110 (C): N 119.883 119.883 121.102 -1.219 RESID 110 (C): HA 4.296 4.296 4.659 -0.363 RESID 110 (C): C 172.131 172.131 175.014 -2.883 RESID 110 (C): CA 57.858 57.858 58.172 -0.314 RESID 110 (C): CB 37.322 37.322 28.567 8.755 RESID 110 (C): H 9.070 9.070 8.702 0.368 RESID 111 (K): N 128.642 128.642 124.537 4.105 RESID 111 (K): HA 4.380 4.380 4.362 0.018 RESID 111 (K): C 172.265 172.265 176.527 -4.262 RESID 111 (K): CA 52.117 52.117 55.034 -2.917 RESID 111 (K): CB 30.980 30.980 33.478 -2.498 RESID 111 (K): H 8.095 8.095 8.103 -0.008 RESID 112 (R): N 124.700 124.700 122.167 2.533 RESID 112 (R): HA 4.252 4.252 4.427 -0.175 RESID 112 (R): C 175.240 175.240 178.043 -2.803 RESID 112 (R): CA 54.295 54.295 55.920 -1.625 RESID 112 (R): CB 28.927 28.927 31.463 -2.536 RESID 112 (R): H 8.566 8.566 8.281 0.285 RESID 113 (G): N 106.636 106.636 110.315 -3.679 RESID 113 (G): C 169.610 169.610 173.296 -3.686 RESID 113 (G): CA 44.552 44.552 46.187 -1.635 RESID 113 (G): H 9.408 9.408 8.506 0.902 RESID 114 (P): HA 4.321 4.321 4.278 0.043 RESID 114 (P): C 174.543 174.543 177.883 -3.340 RESID 114 (P): CA 62.529 62.529 64.324 -1.795 RESID 115 (R): N 114.500 114.500 114.327 0.173 RESID 115 (R): HA 4.508 4.508 4.233 0.275 RESID 115 (R): C 174.680 174.680 176.708 -2.028 RESID 115 (R): CA 52.011 52.011 56.970 -4.959 RESID 115 (R): CB 27.143 27.143 30.272 -3.129 RESID 115 (R): H 8.067 8.067 8.204 -0.137 RESID 116 (T): N 111.716 111.716 111.792 -0.076 RESID 116 (T): HA 5.198 5.198 4.577 0.621 RESID 116 (T): C 172.573 172.573 174.347 -1.774 RESID 116 (T): CA 58.712 58.712 61.472 -2.760 RESID 116 (T): CB 70.086 70.086 69.809 0.277 RESID 116 (T): H 7.643 7.643 7.478 0.165 RESID 117 (H): N 112.914 112.914 123.431 -10.517 RESID 117 (H): HA 4.868 4.868 4.664 0.204 RESID 117 (H): C 170.344 170.344 172.873 -2.529 RESID 117 (H): CA 53.291 53.291 54.228 -0.937 RESID 117 (H): CB 29.133 29.133 30.873 -1.740 RESID 117 (H): H 7.091 7.091 7.811 -0.720 RESID 118 (Y): N 123.051 123.051 117.844 5.207 RESID 118 (Y): HA 3.897 3.897 4.003 -0.106 RESID 118 (Y): C 174.446 174.446 177.275 -2.829 RESID 118 (Y): CA 58.801 58.801 58.974 -0.173 RESID 118 (Y): CB 29.959 29.959 38.903 -8.944 RESID 118 (Y): H 9.020 9.020 8.326 0.694 RESID 119 (G): N 116.885 116.885 110.202 6.683 RESID 119 (G): C 172.439 172.439 173.115 -0.676 RESID 119 (G): CA 42.599 42.599 45.036 -2.437 RESID 119 (G): H 7.999 7.999 8.624 -0.625 RESID 120 (Q): N 118.266 118.266 117.499 0.767 RESID 120 (Q): HA 4.262 4.262 4.360 -0.098 RESID 120 (Q): C 174.995 174.995 175.281 -0.286 RESID 120 (Q): CA 52.617 52.617 53.781 -1.164 RESID 120 (Q): CB 27.324 27.324 31.360 -4.035 RESID 120 (Q): H 7.003 7.003 7.712 -0.709 RESID 121 (K): N 121.222 121.222 121.262 -0.040 RESID 121 (K): HA 3.809 3.809 4.011 -0.202 RESID 121 (K): C 172.702 172.702 178.418 -5.716 RESID 121 (K): CA 56.243 56.243 58.489 -2.245 RESID 121 (K): CB 29.598 29.598 32.456 -2.858 RESID 121 (K): H 8.477 8.477 8.546 -0.069 RESID 122 (A): N 116.019 116.019 122.351 -6.332 RESID 122 (A): HA 3.947 3.947 3.893 0.054 RESID 122 (A): C 172.756 172.756 179.073 -6.317 RESID 122 (A): CA 52.338 52.338 54.642 -2.304 RESID 122 (A): CB 18.675 18.675 18.290 0.385 RESID 122 (A): H 7.526 7.526 7.809 -0.283 RESID 123 (I): N 101.200 101.200 111.273 -10.073 RESID 123 (I): HA 5.184 5.184 4.285 0.899 RESID 123 (I): C 172.790 172.790 175.156 -2.366 RESID 123 (I): CA 57.297 57.297 62.152 -4.855 RESID 123 (I): CB 35.425 35.425 37.547 -2.122 RESID 123 (I): H 5.794 5.794 7.622 -1.828 RESID 124 (L): N 121.554 121.554 119.970 1.584 RESID 124 (L): HA 4.597 4.597 4.228 0.369 RESID 124 (L): C 173.411 173.411 175.787 -2.376 RESID 124 (L): CA 51.686 51.686 55.230 -3.544 RESID 124 (L): CB 39.622 39.622 42.033 -2.411 RESID 124 (L): H 6.716 6.716 6.905 -0.189 RESID 125 (F): N 121.900 121.900 118.665 3.235 RESID 125 (F): HA 5.612 5.612 5.427 0.185 RESID 125 (F): C 172.768 172.768 174.866 -2.098 RESID 125 (F): CA 54.604 54.604 56.672 -2.068 RESID 125 (F): CB 41.692 41.692 44.235 -2.543 RESID 125 (F): H 9.226 9.226 8.064 1.162 RESID 126 (L): N 125.427 125.427 120.711 4.716 RESID 126 (L): CA 48.875 48.875 52.798 -3.923 RESID 126 (L): H 9.932 9.932 8.727 1.205 RESID 127 (P): HA 5.587 5.587 4.898 0.689 RESID 127 (P): C 174.541 174.541 175.901 -1.360 RESID 127 (P): CA 58.907 58.907 62.661 -3.754 RESID 127 (P): CB 28.730 28.730 31.905 -3.175 RESID 128 (L): N 129.196 129.196 125.883 3.313 RESID 128 (L): C 175.960 175.960 174.639 1.321 RESID 128 (L): CA 49.523 49.523 51.422 -1.899 RESID 128 (L): H 9.674 9.674 8.185 1.489 RESID 129 (P): HA 4.710 4.710 4.507 0.203 RESID 129 (P): C 174.414 174.414 177.007 -2.593 RESID 129 (P): CA 60.043 60.043 62.586 -2.543 RESID 129 (P): CB 29.800 29.800 32.113 -2.313 N HA C CA CB H RESID 3 (K): 9.355 0.001 ----- -2.159 ----- 0.249 RESID 4 (P): ----- 0.240 -3.555 -2.177 -1.463 ----- RESID 5 (K): -0.303 0.004 -3.640 -2.686 -2.586 1.075 RESID 6 (L): -4.139 0.164 -1.667 -3.467 -2.435 0.322 RESID 7 (L): -0.064 0.514 -3.640 -0.583 ----- 1.485 RESID 8 (Y): -2.014 0.083 -3.334 -2.691 -2.435 -0.001 RESID 9 (C): 3.594 -0.296 -2.333 -1.686 -3.304 1.526 RESID 10 (S): -1.165 -0.332 -3.196 -2.295 -1.403 -0.363 RESID 11 (N): -0.571 -0.129 ----- -2.941 ----- -0.093 RESID 12 (G): 4.052 ----- -1.905 -2.963 ----- -1.049 RESID 13 (G): -0.389 ----- -2.101 -0.166 ----- -0.883 RESID 14 (H): -3.756 -0.983 -2.547 -0.317 -1.115 -0.984 RESID 15 (F): 0.626 0.221 -2.108 -2.995 -3.099 0.235 RESID 16 (L): 0.703 -0.001 -3.797 -0.652 -0.640 0.168 RESID 17 (R): -0.416 -0.036 -3.125 -1.149 -1.162 1.167 RESID 18 (I): -3.417 -0.061 -1.181 -2.341 ----- -1.020 RESID 19 (L): 0.114 ----- ----- -2.279 ----- 0.848 RESID 20 (P): ----- -0.001 -2.860 -1.974 -2.271 ----- RESID 21 (D): -1.534 0.013 -2.581 -3.195 -3.531 -0.780 RESID 22 (G): 1.671 ----- -0.740 -1.465 ----- 0.463 RESID 23 (T): 1.238 -0.179 -2.914 -0.180 -4.372 0.381 RESID 24 (V): -5.388 0.173 -3.156 -3.415 -0.210 -0.840 RESID 25 (D): 5.543 -0.521 -4.249 -1.220 -5.341 0.686 RESID 26 (G): -4.045 ----- -3.372 -2.073 ----- -0.557 RESID 27 (T): -4.116 0.173 -4.941 -2.999 -3.531 0.477 RESID 28 (R): 1.235 0.362 -3.292 -2.472 6.652 0.193 RESID 29 (D): 1.248 0.098 -4.371 -4.239 -3.163 0.494 RESID 30 (R): 1.601 -0.251 -2.403 -2.509 -2.116 -0.170 RESID 31 (S): -1.011 -0.079 -1.625 -1.954 -0.629 0.297 RESID 32 (D): 2.593 -0.457 -0.874 0.346 -1.704 -0.537 RESID 33 (Q): 5.461 -0.356 -1.012 -1.130 -2.445 0.192 RESID 34 (H): 0.269 0.242 -5.017 -2.079 -4.843 1.408 RESID 35 (I): -6.799 1.020 -3.360 -3.663 -2.098 -0.850 RESID 36 (Q): 0.192 0.106 -2.139 -1.983 -3.592 -0.480 RESID 37 (L): 2.695 0.341 -2.072 -2.282 -3.093 1.118 RESID 38 (Q): -2.868 -0.056 -1.676 -2.560 -0.607 0.724 RESID 39 (L): 2.694 0.499 -2.513 -1.458 -1.893 0.227 RESID 40 (S): -2.673 -0.153 -3.396 -1.708 -19.170 0.386 RESID 41 (A): -2.130 0.191 -1.880 -1.341 6.960 -0.295 RESID 42 (E): 3.344 -0.105 -2.656 -2.315 -2.926 -0.576 RESID 43 (S): -1.737 -0.189 -2.225 -2.522 -3.389 0.130 RESID 44 (V): -1.177 -0.061 -1.360 -0.141 -2.168 -0.182 RESID 45 (G): -1.003 ----- -2.154 -1.405 ----- 0.155 RESID 46 (E): 1.763 -0.027 -0.787 -2.546 -4.020 0.398 RESID 47 (V): -3.166 0.544 -0.659 -2.727 -1.348 1.085 RESID 48 (Y): -2.948 0.334 -2.631 -2.655 -1.452 -0.153 RESID 49 (I): -3.113 0.024 -3.587 -1.713 3.464 1.190 RESID 50 (K): -5.430 0.055 -1.546 -2.576 -0.975 1.247 RESID 51 (S): -0.709 -0.319 -0.897 -2.002 -3.317 0.683 RESID 52 (T): 6.220 -0.328 -2.346 -1.137 -3.694 -0.194 RESID 53 (E): 0.596 0.062 -2.736 -2.568 -1.653 0.005 RESID 54 (T): -9.316 0.403 -1.716 -4.203 -0.624 -0.077 RESID 55 (G): 1.597 ----- -2.798 -1.227 ----- -0.611 RESID 56 (Q): -3.147 -0.310 -3.203 -0.408 -1.645 -0.303 RESID 57 (Y): -2.006 -0.662 -2.424 -5.163 0.770 0.592 RESID 58 (L): -0.330 -0.243 -2.813 -1.977 -2.535 0.343 RESID 59 (A): -1.165 0.074 -2.509 -1.667 -1.241 0.225 RESID 60 (M): -6.723 -0.001 -1.132 -1.961 -0.268 -0.657 RESID 61 (D): 3.253 -0.191 -2.222 -2.186 -2.194 0.682 RESID 62 (T): -5.829 -0.042 -3.335 -2.822 -2.085 -0.817 RESID 63 (D): 1.333 0.390 -2.502 -4.451 -2.229 0.514 RESID 64 (G): 4.507 ----- -2.469 -1.407 ----- 0.342 RESID 65 (L): 1.414 0.078 -1.291 -1.762 -2.752 0.760 RESID 66 (L): 4.255 0.343 -2.375 -2.145 -2.648 -1.174 RESID 67 (Y): -0.517 0.109 -4.058 -2.022 -1.692 0.302 RESID 68 (G): -3.276 ----- -2.718 -2.981 ----- 0.433 RESID 69 (S): 1.243 0.209 -1.150 -2.609 -2.058 0.969 RESID 70 (Q): 4.318 -0.084 -3.730 -1.872 -2.134 0.503 RESID 71 (T): -4.731 -0.001 ----- -3.821 ----- -0.435 RESID 72 (P): ----- -0.032 -2.685 -2.434 -4.775 ----- RESID 73 (N): -1.619 ----- ----- -1.602 ----- -0.324 RESID 74 (E): ----- 0.220 -1.629 -1.913 -2.097 0.208 RESID 75 (E): -0.408 0.002 -3.566 -1.608 -3.908 0.282 RESID 76 (C): -2.421 0.990 -2.899 -3.641 -2.231 0.370 RESID 77 (L): -4.309 0.807 -0.989 -3.132 0.374 -0.605 RESID 78 (F): 0.260 -0.081 -3.004 -1.107 -2.506 1.198 RESID 79 (L): 0.259 -0.346 -3.315 -2.439 -4.165 1.016 RESID 80 (E): 0.291 0.137 -2.622 -3.779 0.286 -0.392 RESID 81 (R): 5.662 0.010 -2.033 -1.532 4.881 0.454 RESID 82 (L): 2.315 -0.011 -1.984 -1.380 -2.417 -0.338 RESID 83 (E): -11.124 0.371 -0.930 -3.899 2.355 -1.344 RESID 84 (E): -3.872 0.091 -1.334 -1.866 -1.186 -0.554 RESID 85 (N): 1.256 -0.066 -2.086 -2.812 -2.507 -0.208 RESID 86 (H): -7.232 -0.282 -3.457 -2.038 -6.821 0.343 RESID 87 (Y): -0.703 0.059 -3.439 -2.428 -0.450 -0.080 RESID 88 (N): 0.203 0.289 -2.519 -2.378 -0.720 1.237 RESID 89 (T): -4.365 0.089 -2.525 -2.829 -1.558 -0.347 RESID 90 (Y): -0.788 0.240 -2.142 -1.680 -3.339 1.214 RESID 91 (I): 1.342 0.266 -2.485 -3.423 -4.989 0.332 RESID 92 (S): -2.349 -0.525 -1.564 -3.192 -1.705 -0.099 RESID 93 (K): 3.643 -0.191 -2.124 -1.538 -1.621 -0.328 RESID 94 (K): 3.501 -0.180 -2.546 -1.541 -2.097 0.435 RESID 95 (H): -3.026 -0.170 -0.140 -3.496 -1.933 -0.309 RESID 96 (A): 2.516 -0.051 -0.674 -0.772 -2.694 -0.387 RESID 97 (E): -1.494 -0.004 -2.634 -2.418 -2.211 0.121 RESID 98 (K): -0.555 -0.097 -1.949 -3.007 -2.417 -0.557 RESID 99 (N): -2.998 -0.687 -3.868 -1.909 -1.810 0.203 RESID 100 (W): -5.087 -0.220 -3.637 -1.191 -0.291 -1.357 RESID 101 (F): 2.438 -0.046 -1.091 -1.342 -2.142 -0.179 RESID 102 (V): 1.011 -0.369 -1.254 -1.202 -2.756 0.425 RESID 103 (G): 2.058 ----- -2.688 -1.286 ----- 0.800 RESID 104 (L): -0.727 -0.345 -1.827 -2.024 -2.809 0.447 RESID 105 (K): -2.577 -0.000 -0.884 -2.196 ----- 0.863 RESID 106 (K): 2.563 -0.314 -3.545 -1.830 -2.611 0.458 RESID 107 (N): -1.169 0.093 -0.602 -4.281 -3.669 -0.709 RESID 108 (G): 4.286 ----- -3.525 -2.032 ----- -0.244 RESID 109 (S): -2.961 0.147 -2.170 -1.779 -4.003 -0.284 RESID 110 (C): -1.219 -0.363 -2.883 -0.314 8.755 0.368 RESID 111 (K): 4.105 0.018 -4.262 -2.917 -2.498 -0.008 RESID 112 (R): 2.533 -0.175 -2.803 -1.625 -2.536 0.285 RESID 113 (G): -3.679 ----- -3.686 -1.635 ----- 0.902 RESID 114 (P): ----- 0.043 -3.340 -1.795 ----- ----- RESID 115 (R): 0.173 0.275 -2.028 -4.959 -3.129 -0.137 RESID 116 (T): -0.076 0.621 -1.774 -2.760 0.277 0.165 RESID 117 (H): -10.517 0.204 -2.529 -0.937 -1.740 -0.720 RESID 118 (Y): 5.207 -0.106 -2.829 -0.173 -8.944 0.694 RESID 119 (G): 6.683 ----- -0.676 -2.437 ----- -0.625 RESID 120 (Q): 0.767 -0.098 -0.286 -1.164 -4.035 -0.709 RESID 121 (K): -0.040 -0.202 -5.716 -2.245 -2.858 -0.069 RESID 122 (A): -6.332 0.054 -6.317 -2.304 0.385 -0.283 RESID 123 (I): -10.073 0.899 -2.366 -4.855 -2.122 -1.828 RESID 124 (L): 1.584 0.369 -2.376 -3.544 -2.411 -0.189 RESID 125 (F): 3.235 0.185 -2.098 -2.068 -2.543 1.162 RESID 126 (L): 4.716 ----- ----- -3.923 ----- 1.205 RESID 127 (P): ----- 0.689 -1.360 -3.754 -3.175 ----- RESID 128 (L): 3.313 ----- 1.321 -1.899 ----- 1.489 RESID 129 (P): ----- 0.203 -2.593 -2.543 -2.313 ----- DATA CS_STAT_INFO N RMS: 3.664 ppm Count: 121 Average Difference: 0.420 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 133 Average Difference: -0.030 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 2.694 ppm Count: 122 Average Difference: 2.440 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 2.467 ppm Count: 128 Average Difference: 2.227 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 3.576 ppm Count: 104 Average Difference: 2.066 +/- 2.933 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 122 Average Difference: -0.114 +/- 0.685 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.864 -0.864 RESID 2 (K): HA 4.270 4.270 4.424 -0.154 RESID 2 (K): C 174.300 174.300 176.748 -2.448 RESID 2 (K): CA 51.913 51.913 57.184 -5.271 RESID 2 (K): H 7.955 7.955 8.156 -0.201 RESID 3 (K): N 131.140 131.140 120.673 10.467 RESID 3 (K): HA 4.600 4.600 4.566 0.034 RESID 3 (K): CA 51.900 51.900 53.956 -2.056 RESID 3 (K): H 8.060 8.060 7.737 0.323 RESID 4 (P): HA 4.716 4.716 4.545 0.171 RESID 4 (P): C 172.359 172.359 175.767 -3.408 RESID 4 (P): CA 60.687 60.687 62.710 -2.023 RESID 4 (P): CB 30.627 30.627 32.090 -1.463 RESID 5 (K): N 119.100 119.100 120.573 -1.473 RESID 5 (K): HA 5.062 5.062 5.064 -0.002 RESID 5 (K): C 171.776 171.776 175.719 -3.943 RESID 5 (K): CA 51.445 51.445 54.017 -2.572 RESID 5 (K): CB 34.945 34.945 36.901 -1.956 RESID 5 (K): H 9.357 9.357 7.846 1.511 RESID 6 (L): N 117.400 117.400 122.093 -4.693 RESID 6 (L): HA 4.984 4.984 4.724 0.260 RESID 6 (L): C 174.676 174.676 176.337 -1.661 RESID 6 (L): CA 50.259 50.259 53.787 -3.528 RESID 6 (L): CB 41.472 41.472 43.881 -2.409 RESID 6 (L): H 8.944 8.944 8.799 0.145 RESID 7 (L): N 125.000 125.000 124.578 0.422 RESID 7 (L): HA 5.083 5.083 4.566 0.517 RESID 7 (L): C 172.290 172.290 175.692 -3.402 RESID 7 (L): CA 53.596 53.596 53.928 -0.332 RESID 7 (L): H 10.297 10.297 8.699 1.598 RESID 8 (Y): N 125.000 125.000 126.624 -1.624 RESID 8 (Y): HA 4.592 4.592 4.500 0.092 RESID 8 (Y): C 171.270 171.270 175.038 -3.768 RESID 8 (Y): CA 54.761 54.761 57.312 -2.551 RESID 8 (Y): CB 37.988 37.988 40.128 -2.140 RESID 8 (Y): H 8.483 8.483 8.203 0.280 RESID 9 (C): N 130.104 130.104 125.879 4.225 RESID 9 (C): HA 4.163 4.163 4.722 -0.559 RESID 9 (C): C 172.619 172.619 175.455 -2.836 RESID 9 (C): CA 55.588 55.588 57.282 -1.694 RESID 9 (C): CB 26.864 26.864 30.240 -3.376 RESID 9 (C): H 9.235 9.235 7.716 1.519 RESID 10 (S): N 122.600 122.600 122.449 0.151 RESID 10 (S): HA 3.920 3.920 4.292 -0.372 RESID 10 (S): C 172.210 172.210 175.470 -3.260 RESID 10 (S): CA 57.853 57.853 60.210 -2.357 RESID 10 (S): CB 61.820 61.820 63.556 -1.736 RESID 10 (S): H 8.173 8.173 8.462 -0.289 RESID 11 (N): N 119.550 119.550 119.046 0.504 RESID 11 (N): HA 4.360 4.360 4.540 -0.180 RESID 11 (N): CA 52.430 52.430 55.264 -2.834 RESID 11 (N): H 7.450 7.450 7.866 -0.416 RESID 12 (G): N 109.300 109.300 105.178 4.122 RESID 12 (G): C 171.806 171.806 173.997 -2.191 RESID 12 (G): CA 41.915 41.915 45.228 -3.313 RESID 12 (G): H 7.096 7.096 7.830 -0.734 RESID 13 (G): N 109.300 109.300 107.955 1.345 RESID 13 (G): C 170.445 170.445 172.434 -1.989 RESID 13 (G): CA 44.272 44.272 44.255 0.017 RESID 13 (G): H 7.096 7.096 8.063 -0.967 RESID 14 (H): N 113.600 113.600 116.676 -3.076 RESID 14 (H): HA 4.104 4.104 5.174 -1.070 RESID 14 (H): C 171.281 171.281 173.870 -2.589 RESID 14 (H): CA 54.319 54.319 54.453 -0.134 RESID 14 (H): CB 31.792 31.792 32.696 -0.904 RESID 14 (H): H 6.302 6.302 7.447 -1.145 RESID 15 (F): N 120.700 120.700 121.149 -0.449 RESID 15 (F): HA 5.390 5.390 4.998 0.392 RESID 15 (F): C 173.938 173.938 176.098 -2.160 RESID 15 (F): CA 54.273 54.273 57.813 -3.540 RESID 15 (F): CB 37.632 37.632 40.205 -2.573 RESID 15 (F): H 9.298 9.298 9.042 0.256 RESID 16 (L): N 124.700 124.700 124.229 0.471 RESID 16 (L): HA 4.394 4.394 4.380 0.014 RESID 16 (L): C 171.758 171.758 175.587 -3.829 RESID 16 (L): CA 54.440 54.440 55.053 -0.613 RESID 16 (L): CB 41.301 41.301 42.311 -1.010 RESID 16 (L): H 8.480 8.480 8.359 0.121 RESID 17 (R): N 126.971 126.971 127.691 -0.720 RESID 17 (R): HA 4.715 4.715 4.708 0.007 RESID 17 (R): C 171.302 171.302 174.373 -3.071 RESID 17 (R): CA 53.301 53.301 54.609 -1.308 RESID 17 (R): CB 32.620 32.620 33.371 -0.751 RESID 17 (R): H 9.339 9.339 7.943 1.396 RESID 18 (I): N 120.966 120.966 125.830 -4.864 RESID 18 (I): HA 4.563 4.563 4.518 0.045 RESID 18 (I): C 173.747 173.747 174.874 -1.127 RESID 18 (I): CA 57.903 57.903 60.287 -2.384 RESID 18 (I): H 6.989 6.989 7.966 -0.977 RESID 19 (L): N 128.097 128.097 128.392 -0.295 RESID 19 (L): CA 51.419 51.419 53.400 -1.981 RESID 19 (L): H 8.940 8.940 7.994 0.946 RESID 20 (P): HA 4.319 4.319 4.296 0.023 RESID 20 (P): C 173.966 173.966 176.815 -2.849 RESID 20 (P): CA 62.710 62.710 64.625 -1.915 RESID 20 (P): CB 29.518 29.518 31.733 -2.215 RESID 21 (D): N 114.000 114.000 116.433 -2.433 RESID 21 (D): HA 4.513 4.513 4.483 0.030 RESID 21 (D): C 174.570 174.570 176.905 -2.335 RESID 21 (D): CA 51.361 51.361 54.974 -3.613 RESID 21 (D): CB 37.419 37.419 40.651 -3.232 RESID 21 (D): H 7.415 7.415 8.368 -0.953 RESID 22 (G): N 109.100 109.100 109.090 0.010 RESID 22 (G): C 172.565 172.565 173.352 -0.787 RESID 22 (G): CA 43.166 43.166 44.629 -1.463 RESID 22 (G): H 8.404 8.404 7.949 0.455 RESID 23 (T): N 116.800 116.800 116.382 0.418 RESID 23 (T): HA 4.489 4.489 4.652 -0.163 RESID 23 (T): C 170.170 170.170 172.894 -2.724 RESID 23 (T): CA 61.304 61.304 61.655 -0.351 RESID 23 (T): CB 67.455 67.455 71.647 -4.192 RESID 23 (T): H 7.894 7.894 7.573 0.321 RESID 24 (V): N 123.100 123.100 128.613 -5.513 RESID 24 (V): HA 5.084 5.084 4.910 0.174 RESID 24 (V): C 171.629 171.629 174.836 -3.207 RESID 24 (V): CA 58.203 58.203 61.240 -3.037 RESID 24 (V): CB 31.847 31.847 32.111 -0.264 RESID 24 (V): H 7.792 7.792 8.623 -0.831 RESID 25 (D): N 131.200 131.200 125.662 5.538 RESID 25 (D): HA 4.313 4.313 4.838 -0.525 RESID 25 (D): C 170.281 170.281 175.557 -5.276 RESID 25 (D): CA 50.847 50.847 52.401 -1.554 RESID 25 (D): CB 38.730 38.730 43.789 -5.059 RESID 25 (D): H 8.906 8.906 8.204 0.702 RESID 26 (G): N 102.500 102.500 106.884 -4.384 RESID 26 (G): C 169.975 169.975 173.484 -3.509 RESID 26 (G): CA 42.057 42.057 44.645 -2.588 RESID 26 (G): H 7.891 7.891 8.426 -0.535 RESID 27 (T): N 112.700 112.700 115.445 -2.745 RESID 27 (T): HA 5.189 5.189 4.923 0.266 RESID 27 (T): C 170.554 170.554 175.311 -4.757 RESID 27 (T): CA 56.740 56.740 59.915 -3.175 RESID 27 (T): CB 67.326 67.326 70.804 -3.478 RESID 27 (T): H 8.529 8.529 8.198 0.331 RESID 28 (R): N 127.500 127.500 125.668 1.832 RESID 28 (R): HA 4.691 4.691 4.387 0.304 RESID 28 (R): C 173.450 173.450 176.659 -3.209 RESID 28 (R): CA 54.938 54.938 57.214 -2.276 RESID 28 (R): CB 37.260 37.260 30.768 6.492 RESID 28 (R): H 8.993 8.993 8.787 0.206 RESID 29 (D): N 121.000 121.000 120.817 0.183 RESID 29 (D): HA 4.661 4.661 4.647 0.014 RESID 29 (D): C 172.275 172.275 176.317 -4.042 RESID 29 (D): CA 50.779 50.779 54.876 -4.097 RESID 29 (D): CB 38.511 38.511 41.809 -3.298 RESID 29 (D): H 8.323 8.323 7.817 0.506 RESID 30 (R): N 126.100 126.100 125.741 0.359 RESID 30 (R): HA 3.592 3.592 3.924 -0.332 RESID 30 (R): C 173.454 173.454 176.434 -2.980 RESID 30 (R): CA 54.924 54.924 57.105 -2.181 RESID 30 (R): CB 28.367 28.367 30.727 -2.360 RESID 30 (R): H 8.342 8.342 8.640 -0.298 RESID 31 (S): N 113.600 113.600 114.839 -1.239 RESID 31 (S): HA 4.397 4.397 4.483 -0.086 RESID 31 (S): C 171.758 171.758 173.490 -1.732 RESID 31 (S): CA 55.918 55.918 57.749 -1.831 RESID 31 (S): CB 61.807 61.807 62.570 -0.763 RESID 31 (S): H 8.379 8.379 7.821 0.558 RESID 32 (D): N 125.000 125.000 123.944 1.056 RESID 32 (D): HA 4.276 4.276 4.699 -0.423 RESID 32 (D): C 174.497 174.497 175.386 -0.889 RESID 32 (D): CA 53.116 53.116 53.087 0.029 RESID 32 (D): CB 41.585 41.585 43.527 -1.942 RESID 32 (D): H 7.105 7.105 7.693 -0.588 RESID 33 (Q): N 124.700 124.700 119.542 5.158 RESID 33 (Q): HA 4.061 4.061 4.346 -0.285 RESID 33 (Q): C 174.900 174.900 175.545 -0.645 RESID 33 (Q): CA 55.127 55.127 56.018 -0.891 RESID 33 (Q): CB 26.601 26.601 28.920 -2.319 RESID 33 (Q): H 8.775 8.775 8.572 0.203 RESID 34 (H): N 116.700 116.700 115.747 0.953 RESID 34 (H): HA 4.885 4.885 4.710 0.175 RESID 34 (H): C 172.307 172.307 177.153 -4.846 RESID 34 (H): CA 55.739 55.739 57.156 -1.417 RESID 34 (H): CB 26.065 26.065 31.557 -5.492 RESID 34 (H): H 9.681 9.681 8.219 1.462 RESID 35 (I): N 108.600 108.600 115.998 -7.398 RESID 35 (I): HA 5.114 5.114 4.303 0.811 RESID 35 (I): C 172.249 172.249 175.570 -3.321 RESID 35 (I): CA 58.395 58.395 61.964 -3.569 RESID 35 (I): CB 35.989 35.989 38.170 -2.181 RESID 35 (I): H 6.711 6.711 7.381 -0.670 RESID 36 (Q): N 120.018 120.018 119.416 0.602 RESID 36 (Q): HA 4.261 4.261 4.161 0.100 RESID 36 (Q): C 172.952 172.952 175.047 -2.095 RESID 36 (Q): CA 55.111 55.111 56.909 -1.798 RESID 36 (Q): CB 25.190 25.190 28.833 -3.643 RESID 36 (Q): H 7.178 7.178 7.674 -0.496 RESID 37 (L): N 127.600 127.600 124.631 2.969 RESID 37 (L): HA 5.315 5.315 4.914 0.401 RESID 37 (L): C 172.877 172.877 174.865 -1.988 RESID 37 (L): CA 51.329 51.329 53.575 -2.246 RESID 37 (L): CB 42.165 42.165 45.535 -3.370 RESID 37 (L): H 9.110 9.110 7.844 1.266 RESID 38 (Q): N 120.583 120.583 121.066 -0.483 RESID 38 (Q): HA 4.623 4.623 4.686 -0.063 RESID 38 (Q): C 172.676 172.676 174.423 -1.747 RESID 38 (Q): CA 51.810 51.810 54.282 -2.472 RESID 38 (Q): CB 29.259 29.259 30.209 -0.950 RESID 38 (Q): H 9.556 9.556 8.738 0.818 RESID 39 (L): N 131.700 131.700 129.166 2.534 RESID 39 (L): HA 5.506 5.506 5.233 0.273 RESID 39 (L): C 174.601 174.601 176.512 -1.911 RESID 39 (L): CA 53.062 53.062 54.232 -1.170 RESID 39 (L): CB 40.765 40.765 42.992 -2.227 RESID 39 (L): H 8.926 8.926 8.705 0.221 RESID 40 (S): N 115.900 115.900 118.063 -2.163 RESID 40 (S): HA 4.676 4.676 5.064 -0.388 RESID 40 (S): C 170.046 170.046 173.672 -3.626 RESID 40 (S): CA 54.925 54.925 56.789 -1.864 RESID 40 (S): CB 46.694 46.694 65.688 -18.994 RESID 40 (S): H 8.569 8.569 8.118 0.451 RESID 41 (A): N 125.900 125.900 128.959 -3.059 RESID 41 (A): HA 5.016 5.016 4.907 0.109 RESID 41 (A): C 175.352 175.352 177.501 -2.149 RESID 41 (A): CA 49.309 49.309 51.171 -1.862 RESID 41 (A): CB 27.376 27.376 20.210 7.166 RESID 41 (A): H 8.357 8.357 8.964 -0.607 RESID 42 (E): N 125.400 125.400 122.516 2.884 RESID 42 (E): HA 4.444 4.444 4.530 -0.086 RESID 42 (E): C 174.014 174.014 176.830 -2.816 RESID 42 (E): CA 54.611 54.611 57.214 -2.603 RESID 42 (E): CB 28.181 28.181 30.842 -2.661 RESID 42 (E): H 8.485 8.485 9.157 -0.672 RESID 43 (S): N 113.900 113.900 115.363 -1.463 RESID 43 (S): HA 4.516 4.516 4.736 -0.220 RESID 43 (S): C 171.119 171.119 173.479 -2.360 RESID 43 (S): CA 55.014 55.014 57.453 -2.438 RESID 43 (S): CB 61.687 61.687 65.059 -3.372 RESID 43 (S): H 8.020 8.020 7.967 0.053 RESID 44 (V): N 121.100 121.100 122.202 -1.102 RESID 44 (V): HA 3.868 3.868 3.924 -0.056 RESID 44 (V): C 175.533 175.533 176.720 -1.187 RESID 44 (V): CA 62.838 62.838 63.248 -0.410 RESID 44 (V): CB 28.991 28.991 30.473 -1.482 RESID 44 (V): H 8.113 8.113 8.394 -0.281 RESID 45 (G): N 115.545 115.545 115.812 -0.267 RESID 45 (G): C 170.948 170.948 173.442 -2.494 RESID 45 (G): CA 43.553 43.553 44.859 -1.306 RESID 45 (G): H 8.807 8.807 8.182 0.625 RESID 46 (E): N 121.200 121.200 124.573 -3.373 RESID 46 (E): HA 5.442 5.442 4.900 0.542 RESID 46 (E): C 173.583 173.583 175.657 -2.074 RESID 46 (E): CA 52.751 52.751 56.499 -3.748 RESID 46 (E): CB 29.432 29.432 30.518 -1.086 RESID 46 (E): H 7.985 7.985 8.196 -0.211 RESID 47 (V): N 116.400 116.400 120.052 -3.652 RESID 47 (V): HA 5.505 5.505 4.814 0.691 RESID 47 (V): C 172.960 172.960 174.280 -1.320 RESID 47 (V): CA 56.846 56.846 60.230 -3.384 RESID 47 (V): CB 33.714 33.714 34.628 -0.914 RESID 47 (V): H 9.560 9.560 8.806 0.754 RESID 48 (Y): N 117.400 117.400 124.068 -6.668 RESID 48 (Y): HA 5.290 5.290 4.937 0.353 RESID 48 (Y): C 173.423 173.423 175.666 -2.243 RESID 48 (Y): CA 54.331 54.331 57.410 -3.079 RESID 48 (Y): CB 39.296 39.296 40.184 -0.888 RESID 48 (Y): H 8.415 8.415 8.629 -0.214 RESID 49 (I): N 123.100 123.100 126.137 -3.037 RESID 49 (I): HA 4.341 4.341 4.248 0.093 RESID 49 (I): C 170.853 170.853 174.165 -3.312 RESID 49 (I): CA 59.573 59.573 60.984 -1.411 RESID 49 (I): CB 40.504 40.504 37.625 2.879 RESID 49 (I): H 10.532 10.532 9.092 1.440 RESID 50 (K): N 122.800 122.800 128.359 -5.559 RESID 50 (K): HA 4.991 4.991 4.846 0.145 RESID 50 (K): C 173.759 173.759 174.962 -1.203 RESID 50 (K): CA 51.179 51.179 53.698 -2.519 RESID 50 (K): CB 34.816 34.816 36.314 -1.498 RESID 50 (K): H 9.111 9.111 7.930 1.181 RESID 51 (S): N 117.579 117.579 118.845 -1.266 RESID 51 (S): HA 4.666 4.666 4.966 -0.300 RESID 51 (S): C 175.084 175.084 175.762 -0.678 RESID 51 (S): CA 55.043 55.043 56.536 -1.493 RESID 51 (S): CB 61.065 61.065 64.388 -3.323 RESID 51 (S): H 8.920 8.920 8.195 0.725 RESID 52 (T): N 123.200 123.200 119.734 3.466 RESID 52 (T): HA 3.996 3.996 4.146 -0.150 RESID 52 (T): C 173.566 173.566 176.035 -2.469 RESID 52 (T): CA 62.792 62.792 64.747 -1.955 RESID 52 (T): CB 65.611 65.611 69.051 -3.440 RESID 52 (T): H 8.342 8.342 8.515 -0.173 RESID 53 (E): N 122.000 122.000 121.253 0.747 RESID 53 (E): HA 4.311 4.311 4.210 0.101 RESID 53 (E): C 175.327 175.327 178.042 -2.715 RESID 53 (E): CA 55.889 55.889 58.563 -2.674 RESID 53 (E): CB 28.359 28.359 29.819 -1.460 RESID 53 (E): H 8.312 8.312 8.419 -0.107 RESID 54 (T): N 103.100 103.100 112.664 -9.564 RESID 54 (T): HA 4.681 4.681 4.345 0.336 RESID 54 (T): C 173.942 173.942 175.837 -1.895 RESID 54 (T): CA 58.555 58.555 62.291 -3.736 RESID 54 (T): CB 69.030 69.030 69.561 -0.531 RESID 54 (T): H 7.724 7.724 7.766 -0.042 RESID 55 (G): N 110.700 110.700 108.962 1.738 RESID 55 (G): C 170.694 170.694 173.703 -3.009 RESID 55 (G): CA 43.594 43.594 44.761 -1.167 RESID 55 (G): H 7.643 7.643 8.412 -0.769 RESID 56 (Q): N 115.000 115.000 118.776 -3.776 RESID 56 (Q): HA 4.311 4.311 4.693 -0.382 RESID 56 (Q): C 172.141 172.141 175.631 -3.490 RESID 56 (Q): CA 53.898 53.898 54.442 -0.544 RESID 56 (Q): CB 30.456 30.456 31.207 -0.751 RESID 56 (Q): H 7.281 7.281 7.472 -0.191 RESID 57 (Y): N 119.400 119.400 122.112 -2.712 RESID 57 (Y): HA 4.128 4.128 4.867 -0.739 RESID 57 (Y): C 173.320 173.320 176.292 -2.972 RESID 57 (Y): CA 53.356 53.356 58.638 -5.282 RESID 57 (Y): CB 40.466 40.466 39.483 0.983 RESID 57 (Y): H 9.254 9.254 8.685 0.569 RESID 58 (L): N 123.600 123.600 124.293 -0.693 RESID 58 (L): HA 4.128 4.128 4.514 -0.386 RESID 58 (L): C 172.320 172.320 175.455 -3.135 RESID 58 (L): CA 53.256 53.256 55.463 -2.207 RESID 58 (L): CB 40.466 40.466 43.235 -2.769 RESID 58 (L): H 9.126 9.126 8.713 0.413 RESID 59 (A): N 126.947 126.947 126.627 0.320 RESID 59 (A): HA 5.124 5.124 5.017 0.107 RESID 59 (A): C 172.722 172.722 175.054 -2.332 RESID 59 (A): CA 48.450 48.450 50.566 -2.116 RESID 59 (A): CB 21.261 21.261 22.391 -1.130 RESID 59 (A): H 8.656 8.656 8.149 0.507 RESID 60 (M): N 116.602 116.602 122.690 -6.088 RESID 60 (M): HA 5.527 5.527 5.624 -0.097 RESID 60 (M): C 173.753 173.753 175.155 -1.402 RESID 60 (M): CA 52.251 52.251 54.203 -1.952 RESID 60 (M): CB 35.046 35.046 35.997 -0.951 RESID 60 (M): H 7.521 7.521 8.219 -0.698 RESID 61 (D): N 128.445 128.445 125.698 2.747 RESID 61 (D): HA 5.046 5.046 5.307 -0.261 RESID 61 (D): C 175.800 175.800 177.536 -1.736 RESID 61 (D): CA 51.480 51.480 53.581 -2.101 RESID 61 (D): CB 39.346 39.346 41.792 -2.446 RESID 61 (D): H 9.159 9.159 8.303 0.856 RESID 62 (T): N 107.806 107.806 112.513 -4.707 RESID 62 (T): HA 4.134 4.134 4.281 -0.147 RESID 62 (T): C 172.355 172.355 175.873 -3.518 RESID 62 (T): CA 62.626 62.626 65.692 -3.066 RESID 62 (T): CB 66.955 66.955 68.988 -2.033 RESID 62 (T): H 7.972 7.972 8.691 -0.719 RESID 63 (D): N 119.831 119.831 118.013 1.818 RESID 63 (D): HA 4.964 4.964 4.590 0.374 RESID 63 (D): C 174.438 174.438 176.714 -2.276 RESID 63 (D): CA 51.865 51.865 55.658 -3.793 RESID 63 (D): CB 39.182 39.182 41.681 -2.499 RESID 63 (D): H 8.333 8.333 7.918 0.415 RESID 64 (G): N 109.142 109.142 106.565 2.577 RESID 64 (G): C 171.248 171.248 172.677 -1.429 RESID 64 (G): CA 42.923 42.923 44.590 -1.667 RESID 64 (G): H 8.264 8.264 8.056 0.208 RESID 65 (L): N 123.137 123.137 120.398 2.739 RESID 65 (L): HA 4.529 4.529 4.624 -0.095 RESID 65 (L): C 174.507 174.507 175.778 -1.271 RESID 65 (L): CA 52.224 52.224 53.128 -0.904 RESID 65 (L): CB 40.557 40.557 45.668 -5.111 RESID 65 (L): H 8.636 8.636 7.780 0.856 RESID 66 (L): N 124.493 124.493 122.028 2.465 RESID 66 (L): HA 5.714 5.714 5.379 0.335 RESID 66 (L): C 174.070 174.070 176.659 -2.589 RESID 66 (L): CA 51.635 51.635 54.136 -2.501 RESID 66 (L): CB 40.474 40.474 42.460 -1.986 RESID 66 (L): H 7.431 7.431 8.876 -1.445 RESID 67 (Y): N 120.360 120.360 121.554 -1.194 RESID 67 (Y): HA 5.023 5.023 4.831 0.192 RESID 67 (Y): C 169.640 169.640 173.607 -3.967 RESID 67 (Y): CA 54.076 54.076 56.184 -2.108 RESID 67 (Y): CB 38.903 38.903 40.162 -1.259 RESID 67 (Y): H 9.237 9.237 8.234 1.003 RESID 68 (G): N 105.646 105.646 107.186 -1.540 RESID 68 (G): C 170.551 170.551 173.147 -2.596 RESID 68 (G): CA 41.569 41.569 44.085 -2.516 RESID 68 (G): H 8.928 8.928 8.541 0.387 RESID 69 (S): N 120.100 120.100 118.055 2.045 RESID 69 (S): HA 4.966 4.966 4.908 0.058 RESID 69 (S): C 174.219 174.219 175.177 -0.958 RESID 69 (S): CA 53.737 53.737 56.432 -2.695 RESID 69 (S): CB 63.042 63.042 65.028 -1.986 RESID 69 (S): H 9.608 9.608 8.587 1.021 RESID 70 (Q): N 127.339 127.339 123.506 3.833 RESID 70 (Q): HA 4.286 4.286 4.418 -0.132 RESID 70 (Q): C 173.241 173.241 176.998 -3.757 RESID 70 (Q): CA 56.139 56.139 57.705 -1.566 RESID 70 (Q): CB 27.092 27.092 29.234 -2.142 RESID 70 (Q): H 9.343 9.343 8.847 0.496 RESID 71 (T): N 108.100 108.100 112.812 -4.712 RESID 71 (T): HA 4.780 4.780 4.823 -0.043 RESID 71 (T): CA 55.203 55.203 58.885 -3.682 RESID 71 (T): H 7.532 7.532 7.809 -0.277 RESID 72 (P): HA 4.173 4.173 4.366 -0.193 RESID 72 (P): C 172.920 172.920 175.645 -2.725 RESID 72 (P): CA 60.050 60.050 62.590 -2.540 RESID 72 (P): CB 26.678 26.678 31.863 -5.185 RESID 73 (N): N 119.200 119.200 119.131 0.069 RESID 73 (N): CA 49.994 49.994 51.656 -1.662 RESID 73 (N): H 7.321 7.321 7.602 -0.281 RESID 74 (E): HA 4.130 4.130 3.879 0.251 RESID 74 (E): C 176.352 176.352 177.849 -1.497 RESID 74 (E): CA 57.131 57.131 59.114 -1.983 RESID 74 (E): CB 27.005 27.005 29.078 -2.073 RESID 74 (E): H 9.030 9.030 8.831 0.199 RESID 75 (E): N 119.200 119.200 118.699 0.501 RESID 75 (E): HA 4.206 4.206 4.159 0.047 RESID 75 (E): C 173.866 173.866 177.461 -3.595 RESID 75 (E): CA 56.343 56.343 57.839 -1.496 RESID 75 (E): CB 26.028 26.028 29.965 -3.937 RESID 75 (E): H 8.574 8.574 8.177 0.397 RESID 76 (C): N 113.800 113.800 117.030 -3.230 RESID 76 (C): HA 5.426 5.426 4.670 0.756 RESID 76 (C): C 170.849 170.849 173.363 -2.514 RESID 76 (C): CA 55.635 55.635 59.171 -3.536 RESID 76 (C): CB 26.036 26.036 27.401 -1.365 RESID 76 (C): H 7.727 7.727 7.496 0.231 RESID 77 (L): N 118.069 118.069 120.891 -2.822 RESID 77 (L): HA 4.555 4.555 3.917 0.638 RESID 77 (L): C 173.882 173.882 174.793 -0.911 RESID 77 (L): CA 51.793 51.793 54.303 -2.510 RESID 77 (L): CB 42.123 42.123 42.178 -0.055 RESID 77 (L): H 6.241 6.241 6.770 -0.529 RESID 78 (F): N 122.377 122.377 121.276 1.101 RESID 78 (F): HA 5.169 5.169 5.303 -0.134 RESID 78 (F): C 171.853 171.853 174.798 -2.945 RESID 78 (F): CA 54.917 54.917 56.307 -1.390 RESID 78 (F): CB 40.597 40.597 43.226 -2.629 RESID 78 (F): H 9.067 9.067 7.961 1.106 RESID 79 (L): N 122.126 122.126 122.432 -0.306 RESID 79 (L): HA 4.686 4.686 4.844 -0.158 RESID 79 (L): C 173.055 173.055 176.263 -3.208 RESID 79 (L): CA 51.232 51.232 54.024 -2.792 RESID 79 (L): CB 38.511 38.511 42.891 -4.380 RESID 79 (L): H 9.958 9.958 9.287 0.671 RESID 80 (E): N 126.300 126.300 126.496 -0.196 RESID 80 (E): HA 4.832 4.832 4.595 0.237 RESID 80 (E): C 173.355 173.355 175.734 -2.379 RESID 80 (E): CA 52.558 52.558 56.154 -3.596 RESID 80 (E): CB 30.892 30.892 30.928 -0.036 RESID 80 (E): H 8.347 8.347 8.577 -0.230 RESID 81 (R): N 129.522 129.522 124.532 4.990 RESID 81 (R): HA 4.659 4.659 4.671 -0.012 RESID 81 (R): C 172.258 172.258 174.488 -2.230 RESID 81 (R): CA 52.288 52.288 53.584 -1.296 RESID 81 (R): CB 38.588 38.588 33.388 5.200 RESID 81 (R): H 8.840 8.840 8.667 0.173 RESID 82 (L): N 125.700 125.700 123.793 1.907 RESID 82 (L): HA 4.875 4.875 4.964 -0.089 RESID 82 (L): C 174.567 174.567 176.397 -1.830 RESID 82 (L): CA 52.631 52.631 53.788 -1.157 RESID 82 (L): CB 40.304 40.304 42.763 -2.459 RESID 82 (L): H 8.347 8.347 8.702 -0.355 RESID 83 (E): N 116.100 116.100 127.192 -11.092 RESID 83 (E): HA 4.974 4.974 4.505 0.469 RESID 83 (E): C 174.885 174.885 175.977 -1.092 RESID 83 (E): CA 51.723 51.723 56.128 -4.405 RESID 83 (E): CB 33.703 33.703 30.976 2.727 RESID 83 (E): H 7.204 7.204 8.427 -1.223 RESID 84 (E): N 120.300 120.300 123.677 -3.377 RESID 84 (E): HA 4.112 4.112 4.021 0.091 RESID 84 (E): C 174.261 174.261 175.662 -1.401 RESID 84 (E): CA 55.553 55.553 57.505 -1.952 RESID 84 (E): CB 27.117 27.117 28.250 -1.133 RESID 84 (E): H 8.626 8.626 9.191 -0.565 RESID 85 (N): N 114.800 114.800 113.184 1.616 RESID 85 (N): HA 4.343 4.343 4.389 -0.046 RESID 85 (N): C 172.203 172.203 174.277 -2.074 RESID 85 (N): CA 51.788 51.788 54.654 -2.866 RESID 85 (N): CB 35.301 35.301 37.776 -2.474 RESID 85 (N): H 8.429 8.429 8.586 -0.157 RESID 86 (H): N 108.737 108.737 116.090 -7.353 RESID 86 (H): HA 4.260 4.260 4.550 -0.290 RESID 86 (H): C 171.039 171.039 174.547 -3.508 RESID 86 (H): CA 55.255 55.255 57.231 -1.976 RESID 86 (H): CB 24.858 24.858 31.752 -6.894 RESID 86 (H): H 8.081 8.081 7.763 0.318 RESID 87 (Y): N 117.738 117.738 118.122 -0.384 RESID 87 (Y): HA 4.836 4.836 4.739 0.097 RESID 87 (Y): C 171.983 171.983 175.405 -3.422 RESID 87 (Y): CA 56.163 56.163 58.632 -2.469 RESID 87 (Y): CB 38.643 38.643 39.168 -0.525 RESID 87 (Y): H 7.632 7.632 7.769 -0.137 RESID 88 (N): N 118.891 118.891 118.410 0.481 RESID 88 (N): HA 5.837 5.837 5.517 0.320 RESID 88 (N): C 172.471 172.471 174.894 -2.423 RESID 88 (N): CA 50.063 50.063 52.262 -2.199 RESID 88 (N): CB 40.242 40.242 40.804 -0.562 RESID 88 (N): H 9.840 9.840 8.523 1.317 RESID 89 (T): N 108.521 108.521 114.116 -5.595 RESID 89 (T): HA 5.127 5.127 5.009 0.118 RESID 89 (T): C 170.548 170.548 173.282 -2.734 RESID 89 (T): CA 57.357 57.357 60.592 -3.235 RESID 89 (T): CB 70.868 70.868 71.920 -1.052 RESID 89 (T): H 8.380 8.380 8.734 -0.354 RESID 90 (Y): N 119.000 119.000 124.431 -5.431 RESID 90 (Y): HA 5.472 5.472 5.391 0.081 RESID 90 (Y): C 172.442 172.442 174.938 -2.496 RESID 90 (Y): CA 55.106 55.106 56.711 -1.605 RESID 90 (Y): CB 39.047 39.047 40.596 -1.549 RESID 90 (Y): H 10.247 10.247 9.271 0.976 RESID 91 (I): N 122.546 122.546 122.626 -0.080 RESID 91 (I): HA 4.673 4.673 4.396 0.277 RESID 91 (I): C 172.924 172.924 175.516 -2.592 RESID 91 (I): CA 56.346 56.346 59.806 -3.460 RESID 91 (I): CB 36.627 36.627 41.155 -4.528 RESID 91 (I): H 8.781 8.781 8.708 0.073 RESID 92 (S): N 120.200 120.200 121.467 -1.267 RESID 92 (S): HA 4.016 4.016 4.546 -0.530 RESID 92 (S): C 172.863 172.863 174.337 -1.474 RESID 92 (S): CA 55.781 55.781 58.236 -2.455 RESID 92 (S): CB 62.382 62.382 64.207 -1.825 RESID 92 (S): H 8.191 8.191 8.221 -0.030 RESID 93 (K): N 130.618 130.618 126.482 4.136 RESID 93 (K): HA 3.779 3.779 3.963 -0.184 RESID 93 (K): C 176.938 176.938 178.950 -2.012 RESID 93 (K): CA 57.942 57.942 59.203 -1.261 RESID 93 (K): CB 30.889 30.889 32.553 -1.664 RESID 93 (K): H 7.993 7.993 8.046 -0.053 RESID 94 (K): N 120.044 120.044 116.964 3.080 RESID 94 (K): HA 3.851 3.851 3.972 -0.121 RESID 94 (K): C 174.491 174.491 176.810 -2.319 RESID 94 (K): CA 55.868 55.868 57.355 -1.487 RESID 94 (K): CB 30.329 30.329 32.287 -1.958 RESID 94 (K): H 8.616 8.616 7.909 0.707 RESID 95 (H): N 114.486 114.486 117.146 -2.660 RESID 95 (H): HA 4.604 4.604 4.710 -0.106 RESID 95 (H): C 173.734 173.734 173.858 -0.124 RESID 95 (H): CA 51.180 51.180 54.409 -3.229 RESID 95 (H): CB 26.844 26.844 28.534 -1.690 RESID 95 (H): H 7.249 7.249 7.528 -0.279 RESID 96 (A): N 125.204 125.204 122.602 2.602 RESID 96 (A): HA 4.131 4.131 4.137 -0.006 RESID 96 (A): C 178.508 178.508 179.176 -0.668 RESID 96 (A): CA 53.758 53.758 54.595 -0.837 RESID 96 (A): CB 16.578 16.578 19.267 -2.689 RESID 96 (A): H 7.104 7.104 7.438 -0.334 RESID 97 (E): N 118.007 118.007 119.433 -1.426 RESID 97 (E): HA 4.063 4.063 4.073 -0.010 RESID 97 (E): C 174.813 174.813 177.340 -2.527 RESID 97 (E): CA 56.153 56.153 58.543 -2.390 RESID 97 (E): CB 26.241 26.241 28.497 -2.256 RESID 97 (E): H 8.857 8.857 8.718 0.139 RESID 98 (K): N 116.241 116.241 116.856 -0.615 RESID 98 (K): HA 4.280 4.280 4.373 -0.093 RESID 98 (K): C 173.361 173.361 175.165 -1.804 RESID 98 (K): CA 52.852 52.852 55.653 -2.801 RESID 98 (K): CB 29.959 29.959 32.180 -2.221 RESID 98 (K): H 7.196 7.196 7.699 -0.503 RESID 99 (N): N 113.000 113.000 116.214 -3.214 RESID 99 (N): HA 3.772 3.772 4.376 -0.604 RESID 99 (N): C 170.506 170.506 174.286 -3.780 RESID 99 (N): CA 52.240 52.240 54.262 -2.022 RESID 99 (N): CB 35.289 35.289 37.317 -2.028 RESID 99 (N): H 7.842 7.842 7.585 0.257 RESID 100 (W): N 116.000 116.000 121.114 -5.114 RESID 100 (W): HA 4.816 4.816 5.051 -0.235 RESID 100 (W): C 171.701 171.701 175.217 -3.516 RESID 100 (W): CA 53.179 53.179 54.153 -0.974 RESID 100 (W): CB 28.228 28.228 28.645 -0.417 RESID 100 (W): H 6.369 6.369 7.708 -1.339 RESID 101 (F): N 124.185 124.185 121.080 3.105 RESID 101 (F): HA 5.373 5.373 5.194 0.179 RESID 101 (F): C 175.044 175.044 176.654 -1.610 RESID 101 (F): CA 55.472 55.472 56.809 -1.337 RESID 101 (F): CB 39.220 39.220 41.139 -1.919 RESID 101 (F): H 8.026 8.026 8.208 -0.182 RESID 102 (V): N 120.282 120.282 120.946 -0.664 RESID 102 (V): HA 3.939 3.939 4.301 -0.362 RESID 102 (V): C 174.220 174.220 174.988 -0.768 RESID 102 (V): CA 60.975 60.975 62.320 -1.345 RESID 102 (V): CB 30.243 30.243 32.477 -2.234 RESID 102 (V): H 8.499 8.499 8.461 0.038 RESID 103 (G): N 114.668 114.668 113.482 1.186 RESID 103 (G): C 169.388 169.388 172.247 -2.859 RESID 103 (G): CA 43.802 43.802 44.724 -0.922 RESID 103 (G): H 8.996 8.996 8.242 0.754 RESID 104 (L): N 119.100 119.100 119.545 -0.445 RESID 104 (L): HA 4.959 4.959 4.642 0.317 RESID 104 (L): C 174.252 174.252 175.477 -1.225 RESID 104 (L): CA 51.207 51.207 53.800 -2.593 RESID 104 (L): CB 43.579 43.579 46.349 -2.769 RESID 104 (L): H 8.118 8.118 7.695 0.423 RESID 105 (K): N 118.900 118.900 120.908 -2.008 RESID 105 (K): HA 4.215 4.215 4.254 -0.039 RESID 105 (K): C 176.404 176.404 177.838 -1.434 RESID 105 (K): CA 54.035 54.035 56.035 -2.000 RESID 105 (K): H 8.847 8.847 8.615 0.232 RESID 106 (K): N 122.172 122.172 120.050 2.122 RESID 106 (K): HA 3.624 3.624 3.974 -0.350 RESID 106 (K): C 174.499 174.499 178.002 -3.503 RESID 106 (K): CA 57.672 57.672 59.335 -1.663 RESID 106 (K): CB 29.780 29.780 32.207 -2.427 RESID 106 (K): H 8.980 8.980 8.574 0.406 RESID 107 (N): N 112.743 112.743 115.525 -2.782 RESID 107 (N): HA 4.678 4.678 4.600 0.078 RESID 107 (N): C 174.511 174.511 176.231 -1.720 RESID 107 (N): CA 49.523 49.523 55.126 -5.603 RESID 107 (N): CB 35.121 35.121 38.760 -3.639 RESID 107 (N): H 7.352 7.352 8.272 -0.920 RESID 108 (G): N 109.900 109.900 104.341 5.559 RESID 108 (G): C 169.305 169.305 173.880 -4.575 RESID 108 (G): CA 42.207 42.207 44.552 -2.345 RESID 108 (G): H 7.656 7.656 7.932 -0.276 RESID 109 (S): N 112.357 112.357 118.818 -6.461 RESID 109 (S): HA 4.755 4.755 4.382 0.373 RESID 109 (S): C 171.244 171.244 174.471 -3.227 RESID 109 (S): CA 55.139 55.139 59.763 -4.624 RESID 109 (S): CB 62.749 62.749 63.786 -1.037 RESID 109 (S): H 7.280 7.280 7.639 -0.359 RESID 110 (C): N 119.883 119.883 121.050 -1.167 RESID 110 (C): HA 4.296 4.296 4.523 -0.227 RESID 110 (C): C 172.131 172.131 175.013 -2.882 RESID 110 (C): CA 57.858 57.858 57.213 0.645 RESID 110 (C): CB 37.322 37.322 28.784 8.538 RESID 110 (C): H 9.070 9.070 8.636 0.434 RESID 111 (K): N 128.642 128.642 121.823 6.819 RESID 111 (K): HA 4.380 4.380 4.335 0.045 RESID 111 (K): C 172.265 172.265 176.465 -4.200 RESID 111 (K): CA 52.117 52.117 55.172 -3.054 RESID 111 (K): CB 30.980 30.980 33.340 -2.360 RESID 111 (K): H 8.095 8.095 8.264 -0.169 RESID 112 (R): N 124.700 124.700 119.936 4.764 RESID 112 (R): HA 4.252 4.252 4.677 -0.425 RESID 112 (R): C 175.240 175.240 177.970 -2.730 RESID 112 (R): CA 54.295 54.295 55.312 -1.016 RESID 112 (R): CB 28.927 28.927 32.196 -3.269 RESID 112 (R): H 8.566 8.566 8.223 0.343 RESID 113 (G): N 106.636 106.636 109.946 -3.310 RESID 113 (G): C 169.610 169.610 172.858 -3.248 RESID 113 (G): CA 44.552 44.552 46.398 -1.847 RESID 113 (G): H 9.408 9.408 7.951 1.457 RESID 114 (P): HA 4.321 4.321 4.287 0.034 RESID 114 (P): C 174.543 174.543 178.149 -3.606 RESID 114 (P): CA 62.529 62.529 64.300 -1.772 RESID 115 (R): N 114.500 114.500 116.277 -1.777 RESID 115 (R): HA 4.508 4.508 4.292 0.216 RESID 115 (R): C 174.680 174.680 176.974 -2.294 RESID 115 (R): CA 52.011 52.011 57.335 -5.324 RESID 115 (R): CB 27.143 27.143 30.274 -3.131 RESID 115 (R): H 8.067 8.067 8.248 -0.181 RESID 116 (T): N 111.716 111.716 111.759 -0.043 RESID 116 (T): HA 5.198 5.198 4.407 0.791 RESID 116 (T): C 172.573 172.573 174.111 -1.538 RESID 116 (T): CA 58.712 58.712 61.989 -3.277 RESID 116 (T): CB 70.086 70.086 69.641 0.445 RESID 116 (T): H 7.643 7.643 7.453 0.190 RESID 117 (H): N 112.914 112.914 122.126 -9.212 RESID 117 (H): HA 4.868 4.868 4.746 0.122 RESID 117 (H): C 170.344 170.344 173.268 -2.924 RESID 117 (H): CA 53.291 53.291 54.262 -0.971 RESID 117 (H): CB 29.133 29.133 30.953 -1.820 RESID 117 (H): H 7.091 7.091 7.781 -0.690 RESID 118 (Y): N 123.051 123.051 118.254 4.797 RESID 118 (Y): HA 3.897 3.897 4.216 -0.319 RESID 118 (Y): C 174.446 174.446 177.125 -2.679 RESID 118 (Y): CA 58.801 58.801 59.602 -0.801 RESID 118 (Y): CB 29.959 29.959 38.856 -8.897 RESID 118 (Y): H 9.020 9.020 8.538 0.482 RESID 119 (G): N 116.885 116.885 110.507 6.378 RESID 119 (G): C 172.439 172.439 172.840 -0.401 RESID 119 (G): CA 42.599 42.599 45.012 -2.413 RESID 119 (G): H 7.999 7.999 8.528 -0.529 RESID 120 (Q): N 118.266 118.266 119.318 -1.052 RESID 120 (Q): HA 4.262 4.262 4.374 -0.112 RESID 120 (Q): C 174.995 174.995 174.811 0.184 RESID 120 (Q): CA 52.617 52.617 54.153 -1.536 RESID 120 (Q): CB 27.324 27.324 31.692 -4.368 RESID 120 (Q): H 7.003 7.003 7.702 -0.699 RESID 121 (K): N 121.222 121.222 119.394 1.828 RESID 121 (K): HA 3.809 3.809 4.097 -0.288 RESID 121 (K): C 172.702 172.702 178.179 -5.477 RESID 121 (K): CA 56.243 56.243 57.634 -1.391 RESID 121 (K): CB 29.598 29.598 32.672 -3.074 RESID 121 (K): H 8.477 8.477 8.457 0.020 RESID 122 (A): N 116.019 116.019 122.700 -6.681 RESID 122 (A): HA 3.947 3.947 3.951 -0.004 RESID 122 (A): C 172.756 172.756 179.376 -6.620 RESID 122 (A): CA 52.338 52.338 54.602 -2.264 RESID 122 (A): CB 18.675 18.675 18.357 0.318 RESID 122 (A): H 7.526 7.526 7.802 -0.276 RESID 123 (I): N 101.200 101.200 111.602 -10.402 RESID 123 (I): HA 5.184 5.184 4.058 1.126 RESID 123 (I): C 172.790 172.790 174.813 -2.023 RESID 123 (I): CA 57.297 57.297 61.910 -4.612 RESID 123 (I): CB 35.425 35.425 37.494 -2.069 RESID 123 (I): H 5.794 5.794 7.571 -1.777 RESID 124 (L): N 121.554 121.554 120.242 1.312 RESID 124 (L): HA 4.597 4.597 4.138 0.459 RESID 124 (L): C 173.411 173.411 175.552 -2.141 RESID 124 (L): CA 51.686 51.686 55.017 -3.331 RESID 124 (L): CB 39.622 39.622 41.828 -2.206 RESID 124 (L): H 6.716 6.716 6.784 -0.068 RESID 125 (F): N 121.900 121.900 118.981 2.919 RESID 125 (F): HA 5.612 5.612 5.381 0.231 RESID 125 (F): C 172.768 172.768 175.154 -2.386 RESID 125 (F): CA 54.604 54.604 56.206 -1.602 RESID 125 (F): CB 41.692 41.692 43.905 -2.213 RESID 125 (F): H 9.226 9.226 8.047 1.179 RESID 126 (L): N 125.427 125.427 121.302 4.125 RESID 126 (L): CA 48.875 48.875 52.862 -3.987 RESID 126 (L): H 9.932 9.932 8.557 1.375 RESID 127 (P): HA 5.587 5.587 4.814 0.773 RESID 127 (P): C 174.541 174.541 176.285 -1.744 RESID 127 (P): CA 58.907 58.907 62.642 -3.735 RESID 127 (P): CB 28.730 28.730 30.907 -2.178 RESID 128 (L): N 129.196 129.196 126.811 2.385 RESID 128 (L): C 175.960 175.960 174.868 1.092 RESID 128 (L): CA 49.523 49.523 51.786 -2.263 RESID 128 (L): H 9.674 9.674 8.343 1.331 RESID 129 (P): HA 4.710 4.710 4.524 0.186 RESID 129 (P): C 174.414 174.414 176.769 -2.355 RESID 129 (P): CA 60.043 60.043 62.514 -2.471 RESID 129 (P): CB 29.800 29.800 32.207 -2.407 N HA C CA CB H RESID 3 (K): 10.467 0.034 ----- -2.056 ----- 0.323 RESID 4 (P): ----- 0.171 -3.408 -2.023 -1.463 ----- RESID 5 (K): -1.473 -0.002 -3.943 -2.572 -1.956 1.511 RESID 6 (L): -4.693 0.260 -1.661 -3.528 -2.409 0.145 RESID 7 (L): 0.422 0.517 -3.402 -0.332 ----- 1.598 RESID 8 (Y): -1.624 0.092 -3.768 -2.551 -2.140 0.280 RESID 9 (C): 4.225 -0.559 -2.836 -1.694 -3.376 1.519 RESID 10 (S): 0.151 -0.372 -3.260 -2.357 -1.736 -0.289 RESID 11 (N): 0.504 -0.180 ----- -2.834 ----- -0.416 RESID 12 (G): 4.122 ----- -2.191 -3.313 ----- -0.734 RESID 13 (G): 1.345 ----- -1.989 0.017 ----- -0.967 RESID 14 (H): -3.076 -1.070 -2.589 -0.134 -0.904 -1.145 RESID 15 (F): -0.449 0.392 -2.160 -3.540 -2.573 0.256 RESID 16 (L): 0.471 0.014 -3.829 -0.613 -1.010 0.121 RESID 17 (R): -0.720 0.007 -3.071 -1.308 -0.751 1.396 RESID 18 (I): -4.864 0.045 -1.127 -2.384 ----- -0.977 RESID 19 (L): -0.295 ----- ----- -1.981 ----- 0.946 RESID 20 (P): ----- 0.023 -2.849 -1.915 -2.215 ----- RESID 21 (D): -2.433 0.030 -2.335 -3.613 -3.232 -0.953 RESID 22 (G): 0.010 ----- -0.787 -1.463 ----- 0.455 RESID 23 (T): 0.418 -0.163 -2.724 -0.351 -4.192 0.321 RESID 24 (V): -5.513 0.174 -3.207 -3.037 -0.264 -0.831 RESID 25 (D): 5.538 -0.525 -5.276 -1.554 -5.059 0.702 RESID 26 (G): -4.384 ----- -3.509 -2.588 ----- -0.535 RESID 27 (T): -2.745 0.266 -4.757 -3.175 -3.478 0.331 RESID 28 (R): 1.832 0.304 -3.209 -2.276 6.492 0.206 RESID 29 (D): 0.183 0.014 -4.042 -4.097 -3.298 0.506 RESID 30 (R): 0.359 -0.332 -2.980 -2.181 -2.360 -0.298 RESID 31 (S): -1.239 -0.086 -1.732 -1.831 -0.763 0.558 RESID 32 (D): 1.056 -0.423 -0.889 0.029 -1.942 -0.588 RESID 33 (Q): 5.158 -0.285 -0.645 -0.891 -2.319 0.203 RESID 34 (H): 0.953 0.175 -4.846 -1.417 -5.492 1.462 RESID 35 (I): -7.398 0.811 -3.321 -3.569 -2.181 -0.670 RESID 36 (Q): 0.602 0.100 -2.095 -1.798 -3.643 -0.496 RESID 37 (L): 2.969 0.401 -1.988 -2.246 -3.370 1.266 RESID 38 (Q): -0.483 -0.063 -1.747 -2.472 -0.950 0.818 RESID 39 (L): 2.534 0.273 -1.911 -1.170 -2.227 0.221 RESID 40 (S): -2.163 -0.388 -3.626 -1.864 -18.994 0.451 RESID 41 (A): -3.059 0.109 -2.149 -1.862 7.166 -0.607 RESID 42 (E): 2.884 -0.086 -2.816 -2.603 -2.661 -0.672 RESID 43 (S): -1.463 -0.220 -2.360 -2.438 -3.372 0.053 RESID 44 (V): -1.102 -0.056 -1.187 -0.410 -1.482 -0.281 RESID 45 (G): -0.267 ----- -2.494 -1.306 ----- 0.625 RESID 46 (E): -3.373 0.542 -2.074 -3.748 -1.086 -0.211 RESID 47 (V): -3.652 0.691 -1.320 -3.384 -0.914 0.754 RESID 48 (Y): -6.668 0.353 -2.243 -3.079 -0.888 -0.214 RESID 49 (I): -3.037 0.093 -3.312 -1.411 2.879 1.440 RESID 50 (K): -5.559 0.145 -1.203 -2.519 -1.498 1.181 RESID 51 (S): -1.266 -0.300 -0.678 -1.493 -3.323 0.725 RESID 52 (T): 3.466 -0.150 -2.469 -1.955 -3.440 -0.173 RESID 53 (E): 0.747 0.101 -2.715 -2.674 -1.460 -0.107 RESID 54 (T): -9.564 0.336 -1.895 -3.736 -0.531 -0.042 RESID 55 (G): 1.738 ----- -3.009 -1.167 ----- -0.769 RESID 56 (Q): -3.776 -0.382 -3.490 -0.544 -0.751 -0.191 RESID 57 (Y): -2.712 -0.739 -2.972 -5.282 0.983 0.569 RESID 58 (L): -0.693 -0.386 -3.135 -2.207 -2.769 0.413 RESID 59 (A): 0.320 0.107 -2.332 -2.116 -1.130 0.507 RESID 60 (M): -6.088 -0.097 -1.402 -1.952 -0.951 -0.698 RESID 61 (D): 2.747 -0.261 -1.736 -2.101 -2.446 0.856 RESID 62 (T): -4.707 -0.147 -3.518 -3.066 -2.033 -0.719 RESID 63 (D): 1.818 0.374 -2.276 -3.793 -2.499 0.415 RESID 64 (G): 2.577 ----- -1.429 -1.667 ----- 0.208 RESID 65 (L): 2.739 -0.095 -1.271 -0.904 -5.111 0.856 RESID 66 (L): 2.465 0.335 -2.589 -2.501 -1.986 -1.445 RESID 67 (Y): -1.194 0.192 -3.967 -2.108 -1.259 1.003 RESID 68 (G): -1.540 ----- -2.596 -2.516 ----- 0.387 RESID 69 (S): 2.045 0.058 -0.958 -2.695 -1.986 1.021 RESID 70 (Q): 3.833 -0.132 -3.757 -1.566 -2.142 0.496 RESID 71 (T): -4.712 -0.043 ----- -3.682 ----- -0.277 RESID 72 (P): ----- -0.193 -2.725 -2.540 -5.185 ----- RESID 73 (N): 0.069 ----- ----- -1.662 ----- -0.281 RESID 74 (E): ----- 0.251 -1.497 -1.983 -2.073 0.199 RESID 75 (E): 0.501 0.047 -3.595 -1.496 -3.937 0.397 RESID 76 (C): -3.230 0.756 -2.514 -3.536 -1.365 0.231 RESID 77 (L): -2.822 0.638 -0.911 -2.510 -0.055 -0.529 RESID 78 (F): 1.101 -0.134 -2.945 -1.390 -2.629 1.106 RESID 79 (L): -0.306 -0.158 -3.208 -2.792 -4.380 0.671 RESID 80 (E): -0.196 0.237 -2.379 -3.596 -0.036 -0.230 RESID 81 (R): 4.990 -0.012 -2.230 -1.296 5.200 0.173 RESID 82 (L): 1.907 -0.089 -1.830 -1.157 -2.459 -0.355 RESID 83 (E): -11.092 0.469 -1.092 -4.405 2.727 -1.223 RESID 84 (E): -3.377 0.091 -1.401 -1.952 -1.133 -0.565 RESID 85 (N): 1.616 -0.046 -2.074 -2.866 -2.474 -0.157 RESID 86 (H): -7.353 -0.290 -3.508 -1.976 -6.894 0.318 RESID 87 (Y): -0.384 0.097 -3.422 -2.469 -0.525 -0.137 RESID 88 (N): 0.481 0.320 -2.423 -2.199 -0.562 1.317 RESID 89 (T): -5.595 0.118 -2.734 -3.235 -1.052 -0.354 RESID 90 (Y): -5.431 0.081 -2.496 -1.605 -1.549 0.976 RESID 91 (I): -0.080 0.277 -2.592 -3.460 -4.528 0.073 RESID 92 (S): -1.267 -0.530 -1.474 -2.455 -1.825 -0.030 RESID 93 (K): 4.136 -0.184 -2.012 -1.261 -1.664 -0.053 RESID 94 (K): 3.080 -0.121 -2.319 -1.487 -1.958 0.707 RESID 95 (H): -2.660 -0.106 -0.124 -3.229 -1.690 -0.279 RESID 96 (A): 2.602 -0.006 -0.668 -0.837 -2.689 -0.334 RESID 97 (E): -1.426 -0.010 -2.527 -2.390 -2.256 0.139 RESID 98 (K): -0.615 -0.093 -1.804 -2.801 -2.221 -0.503 RESID 99 (N): -3.214 -0.604 -3.780 -2.022 -2.028 0.257 RESID 100 (W): -5.114 -0.235 -3.516 -0.974 -0.417 -1.339 RESID 101 (F): 3.105 0.179 -1.610 -1.337 -1.919 -0.182 RESID 102 (V): -0.664 -0.362 -0.768 -1.345 -2.234 0.038 RESID 103 (G): 1.186 ----- -2.859 -0.922 ----- 0.754 RESID 104 (L): -0.445 0.317 -1.225 -2.593 -2.769 0.423 RESID 105 (K): -2.008 -0.039 -1.434 -2.000 ----- 0.232 RESID 106 (K): 2.122 -0.350 -3.503 -1.663 -2.427 0.406 RESID 107 (N): -2.782 0.078 -1.720 -5.603 -3.639 -0.920 RESID 108 (G): 5.559 ----- -4.575 -2.345 ----- -0.276 RESID 109 (S): -6.461 0.373 -3.227 -4.624 -1.037 -0.359 RESID 110 (C): -1.167 -0.227 -2.882 0.645 8.538 0.434 RESID 111 (K): 6.819 0.045 -4.200 -3.054 -2.360 -0.169 RESID 112 (R): 4.764 -0.425 -2.730 -1.016 -3.269 0.343 RESID 113 (G): -3.310 ----- -3.248 -1.847 ----- 1.457 RESID 114 (P): ----- 0.034 -3.606 -1.772 ----- ----- RESID 115 (R): -1.777 0.216 -2.294 -5.324 -3.131 -0.181 RESID 116 (T): -0.043 0.791 -1.538 -3.277 0.445 0.190 RESID 117 (H): -9.212 0.122 -2.924 -0.971 -1.820 -0.690 RESID 118 (Y): 4.797 -0.319 -2.679 -0.801 -8.897 0.482 RESID 119 (G): 6.378 ----- -0.401 -2.413 ----- -0.529 RESID 120 (Q): -1.052 -0.112 0.184 -1.536 -4.368 -0.699 RESID 121 (K): 1.828 -0.288 -5.477 -1.391 -3.074 0.020 RESID 122 (A): -6.681 -0.004 -6.620 -2.264 0.318 -0.276 RESID 123 (I): -10.402 1.126 -2.023 -4.612 -2.069 -1.777 RESID 124 (L): 1.312 0.459 -2.141 -3.331 -2.206 -0.068 RESID 125 (F): 2.919 0.231 -2.386 -1.602 -2.213 1.179 RESID 126 (L): 4.125 ----- ----- -3.987 ----- 1.375 RESID 127 (P): ----- 0.773 -1.744 -3.735 -2.178 ----- RESID 128 (L): 2.385 ----- 1.092 -2.263 ----- 1.331 RESID 129 (P): ----- 0.186 -2.355 -2.471 -2.407 ----- DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 121 Average Difference: 0.583 +/- 3.733 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 133 Average Difference: -0.033 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 2.737 ppm Count: 122 Average Difference: 2.477 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 2.539 ppm Count: 128 Average Difference: 2.262 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 3.514 ppm Count: 104 Average Difference: 1.970 +/- 2.924 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 122 Average Difference: -0.117 +/- 0.710 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.964 -0.964 RESID 2 (K): HA 4.270 4.270 4.500 -0.230 RESID 2 (K): C 174.300 174.300 176.160 -1.860 RESID 2 (K): CA 51.913 51.913 56.058 -4.145 RESID 2 (K): H 7.955 7.955 8.190 -0.235 RESID 3 (K): N 131.140 131.140 122.176 8.964 RESID 3 (K): HA 4.600 4.600 4.584 0.016 RESID 3 (K): CA 51.900 51.900 54.194 -2.294 RESID 3 (K): H 8.060 8.060 7.867 0.193 RESID 4 (P): HA 4.716 4.716 4.576 0.140 RESID 4 (P): C 172.359 172.359 175.793 -3.434 RESID 4 (P): CA 60.687 60.687 62.710 -2.023 RESID 4 (P): CB 30.627 30.627 32.172 -1.545 RESID 5 (K): N 119.100 119.100 119.532 -0.432 RESID 5 (K): HA 5.062 5.062 4.981 0.081 RESID 5 (K): C 171.776 171.776 175.802 -4.026 RESID 5 (K): CA 51.445 51.445 54.107 -2.662 RESID 5 (K): CB 34.945 34.945 37.120 -2.175 RESID 5 (K): H 9.357 9.357 8.032 1.325 RESID 6 (L): N 117.400 117.400 122.108 -4.708 RESID 6 (L): HA 4.984 4.984 4.697 0.287 RESID 6 (L): C 174.676 174.676 176.266 -1.590 RESID 6 (L): CA 50.259 50.259 54.079 -3.820 RESID 6 (L): CB 41.472 41.472 43.476 -2.004 RESID 6 (L): H 8.944 8.944 8.888 0.056 RESID 7 (L): N 125.000 125.000 124.675 0.325 RESID 7 (L): HA 5.083 5.083 4.685 0.398 RESID 7 (L): C 172.290 172.290 175.882 -3.592 RESID 7 (L): CA 53.596 53.596 54.295 -0.699 RESID 7 (L): H 10.297 10.297 9.053 1.244 RESID 8 (Y): N 125.000 125.000 126.797 -1.797 RESID 8 (Y): HA 4.592 4.592 4.845 -0.253 RESID 8 (Y): C 171.270 171.270 174.786 -3.516 RESID 8 (Y): CA 54.761 54.761 57.037 -2.276 RESID 8 (Y): CB 37.988 37.988 40.429 -2.441 RESID 8 (Y): H 8.483 8.483 8.505 -0.022 RESID 9 (C): N 130.104 130.104 126.771 3.333 RESID 9 (C): HA 4.163 4.163 4.509 -0.346 RESID 9 (C): C 172.619 172.619 175.513 -2.894 RESID 9 (C): CA 55.588 55.588 57.310 -1.722 RESID 9 (C): CB 26.864 26.864 30.035 -3.171 RESID 9 (C): H 9.235 9.235 7.941 1.294 RESID 10 (S): N 122.600 122.600 121.350 1.250 RESID 10 (S): HA 3.920 3.920 4.337 -0.417 RESID 10 (S): C 172.210 172.210 175.322 -3.112 RESID 10 (S): CA 57.853 57.853 59.540 -1.687 RESID 10 (S): CB 61.820 61.820 63.574 -1.754 RESID 10 (S): H 8.173 8.173 8.422 -0.249 RESID 11 (N): N 119.550 119.550 119.720 -0.170 RESID 11 (N): HA 4.360 4.360 4.575 -0.215 RESID 11 (N): CA 52.430 52.430 55.240 -2.810 RESID 11 (N): H 7.450 7.450 7.758 -0.308 RESID 12 (G): N 109.300 109.300 104.935 4.365 RESID 12 (G): C 171.806 171.806 173.841 -2.035 RESID 12 (G): CA 41.915 41.915 45.098 -3.183 RESID 12 (G): H 7.096 7.096 7.829 -0.733 RESID 13 (G): N 109.300 109.300 107.887 1.413 RESID 13 (G): C 170.445 170.445 172.378 -1.933 RESID 13 (G): CA 44.272 44.272 44.238 0.034 RESID 13 (G): H 7.096 7.096 8.003 -0.907 RESID 14 (H): N 113.600 113.600 116.520 -2.920 RESID 14 (H): HA 4.104 4.104 5.024 -0.920 RESID 14 (H): C 171.281 171.281 173.616 -2.335 RESID 14 (H): CA 54.319 54.319 54.635 -0.316 RESID 14 (H): CB 31.792 31.792 32.995 -1.203 RESID 14 (H): H 6.302 6.302 7.390 -1.088 RESID 15 (F): N 120.700 120.700 120.406 0.294 RESID 15 (F): HA 5.390 5.390 5.184 0.206 RESID 15 (F): C 173.938 173.938 176.004 -2.066 RESID 15 (F): CA 54.273 54.273 57.468 -3.195 RESID 15 (F): CB 37.632 37.632 40.480 -2.848 RESID 15 (F): H 9.298 9.298 9.231 0.067 RESID 16 (L): N 124.700 124.700 124.457 0.243 RESID 16 (L): HA 4.394 4.394 4.361 0.033 RESID 16 (L): C 171.758 171.758 175.536 -3.778 RESID 16 (L): CA 54.440 54.440 55.355 -0.915 RESID 16 (L): CB 41.301 41.301 42.357 -1.056 RESID 16 (L): H 8.480 8.480 8.412 0.068 RESID 17 (R): N 126.971 126.971 127.833 -0.862 RESID 17 (R): HA 4.715 4.715 4.968 -0.253 RESID 17 (R): C 171.302 171.302 174.332 -3.030 RESID 17 (R): CA 53.301 53.301 54.347 -1.046 RESID 17 (R): CB 32.620 32.620 33.868 -1.248 RESID 17 (R): H 9.339 9.339 8.787 0.552 RESID 18 (I): N 120.966 120.966 126.429 -5.463 RESID 18 (I): HA 4.563 4.563 4.509 0.054 RESID 18 (I): C 173.747 173.747 175.032 -1.285 RESID 18 (I): CA 57.903 57.903 60.369 -2.466 RESID 18 (I): H 6.989 6.989 7.958 -0.969 RESID 19 (L): N 128.097 128.097 128.330 -0.233 RESID 19 (L): CA 51.419 51.419 53.422 -2.003 RESID 19 (L): H 8.940 8.940 7.854 1.086 RESID 20 (P): HA 4.319 4.319 4.279 0.040 RESID 20 (P): C 173.966 173.966 176.530 -2.564 RESID 20 (P): CA 62.710 62.710 64.809 -2.099 RESID 20 (P): CB 29.518 29.518 31.954 -2.436 RESID 21 (D): N 114.000 114.000 115.514 -1.514 RESID 21 (D): HA 4.513 4.513 4.513 0.000 RESID 21 (D): C 174.570 174.570 176.775 -2.205 RESID 21 (D): CA 51.361 51.361 54.454 -3.093 RESID 21 (D): CB 37.419 37.419 40.598 -3.179 RESID 21 (D): H 7.415 7.415 8.127 -0.712 RESID 22 (G): N 109.100 109.100 109.069 0.031 RESID 22 (G): C 172.565 172.565 173.576 -1.011 RESID 22 (G): CA 43.166 43.166 44.636 -1.470 RESID 22 (G): H 8.404 8.404 7.638 0.766 RESID 23 (T): N 116.800 116.800 115.698 1.102 RESID 23 (T): HA 4.489 4.489 4.658 -0.169 RESID 23 (T): C 170.170 170.170 172.998 -2.828 RESID 23 (T): CA 61.304 61.304 61.548 -0.244 RESID 23 (T): CB 67.455 67.455 71.915 -4.460 RESID 23 (T): H 7.894 7.894 7.546 0.348 RESID 24 (V): N 123.100 123.100 128.134 -5.034 RESID 24 (V): HA 5.084 5.084 4.665 0.419 RESID 24 (V): C 171.629 171.629 174.913 -3.284 RESID 24 (V): CA 58.203 58.203 61.828 -3.625 RESID 24 (V): CB 31.847 31.847 32.084 -0.237 RESID 24 (V): H 7.792 7.792 8.537 -0.745 RESID 25 (D): N 131.200 131.200 125.370 5.830 RESID 25 (D): HA 4.313 4.313 4.858 -0.545 RESID 25 (D): C 170.281 170.281 174.511 -4.230 RESID 25 (D): CA 50.847 50.847 52.933 -2.086 RESID 25 (D): CB 38.730 38.730 44.328 -5.598 RESID 25 (D): H 8.906 8.906 8.509 0.397 RESID 26 (G): N 102.500 102.500 105.435 -2.935 RESID 26 (G): C 169.975 169.975 172.874 -2.899 RESID 26 (G): CA 42.057 42.057 43.722 -1.665 RESID 26 (G): H 7.891 7.891 8.552 -0.661 RESID 27 (T): N 112.700 112.700 116.189 -3.489 RESID 27 (T): HA 5.189 5.189 5.068 0.121 RESID 27 (T): C 170.554 170.554 175.167 -4.613 RESID 27 (T): CA 56.740 56.740 59.518 -2.778 RESID 27 (T): CB 67.326 67.326 70.918 -3.592 RESID 27 (T): H 8.529 8.529 8.274 0.255 RESID 28 (R): N 127.500 127.500 124.396 3.104 RESID 28 (R): HA 4.691 4.691 4.424 0.267 RESID 28 (R): C 173.450 173.450 176.540 -3.090 RESID 28 (R): CA 54.938 54.938 57.233 -2.295 RESID 28 (R): CB 37.260 37.260 30.671 6.589 RESID 28 (R): H 8.993 8.993 8.885 0.108 RESID 29 (D): N 121.000 121.000 121.081 -0.081 RESID 29 (D): HA 4.661 4.661 4.605 0.056 RESID 29 (D): C 172.275 172.275 176.202 -3.927 RESID 29 (D): CA 50.779 50.779 55.215 -4.436 RESID 29 (D): CB 38.511 38.511 41.645 -3.134 RESID 29 (D): H 8.323 8.323 7.764 0.559 RESID 30 (R): N 126.100 126.100 125.777 0.323 RESID 30 (R): HA 3.592 3.592 4.012 -0.420 RESID 30 (R): C 173.454 173.454 176.938 -3.484 RESID 30 (R): CA 54.924 54.924 57.066 -2.142 RESID 30 (R): CB 28.367 28.367 30.581 -2.215 RESID 30 (R): H 8.342 8.342 8.603 -0.261 RESID 31 (S): N 113.600 113.600 114.610 -1.010 RESID 31 (S): HA 4.397 4.397 4.490 -0.093 RESID 31 (S): C 171.758 171.758 173.458 -1.700 RESID 31 (S): CA 55.918 55.918 57.507 -1.589 RESID 31 (S): CB 61.807 61.807 62.721 -0.914 RESID 31 (S): H 8.379 8.379 7.833 0.546 RESID 32 (D): N 125.000 125.000 121.573 3.427 RESID 32 (D): HA 4.276 4.276 4.748 -0.472 RESID 32 (D): C 174.497 174.497 175.767 -1.270 RESID 32 (D): CA 53.116 53.116 53.497 -0.381 RESID 32 (D): CB 41.585 41.585 42.753 -1.168 RESID 32 (D): H 7.105 7.105 7.437 -0.332 RESID 33 (Q): N 124.700 124.700 119.759 4.941 RESID 33 (Q): HA 4.061 4.061 4.431 -0.370 RESID 33 (Q): C 174.900 174.900 176.204 -1.304 RESID 33 (Q): CA 55.127 55.127 56.679 -1.552 RESID 33 (Q): CB 26.601 26.601 29.470 -2.869 RESID 33 (Q): H 8.775 8.775 8.495 0.280 RESID 34 (H): N 116.700 116.700 116.405 0.295 RESID 34 (H): HA 4.885 4.885 4.641 0.244 RESID 34 (H): C 172.307 172.307 177.062 -4.755 RESID 34 (H): CA 55.739 55.739 57.323 -1.584 RESID 34 (H): CB 26.065 26.065 30.688 -4.623 RESID 34 (H): H 9.681 9.681 8.407 1.274 RESID 35 (I): N 108.600 108.600 115.773 -7.173 RESID 35 (I): HA 5.114 5.114 4.486 0.628 RESID 35 (I): C 172.249 172.249 175.297 -3.048 RESID 35 (I): CA 58.395 58.395 61.418 -3.023 RESID 35 (I): CB 35.989 35.989 38.295 -2.306 RESID 35 (I): H 6.711 6.711 7.581 -0.870 RESID 36 (Q): N 120.018 120.018 119.574 0.444 RESID 36 (Q): HA 4.261 4.261 4.243 0.018 RESID 36 (Q): C 172.952 172.952 175.024 -2.072 RESID 36 (Q): CA 55.111 55.111 56.830 -1.719 RESID 36 (Q): CB 25.190 25.190 28.921 -3.731 RESID 36 (Q): H 7.178 7.178 7.785 -0.607 RESID 37 (L): N 127.600 127.600 124.752 2.848 RESID 37 (L): HA 5.315 5.315 5.004 0.311 RESID 37 (L): C 172.877 172.877 175.069 -2.192 RESID 37 (L): CA 51.329 51.329 53.546 -2.217 RESID 37 (L): CB 42.165 42.165 45.367 -3.202 RESID 37 (L): H 9.110 9.110 7.887 1.223 RESID 38 (Q): N 120.583 120.583 122.698 -2.115 RESID 38 (Q): HA 4.623 4.623 4.648 -0.025 RESID 38 (Q): C 172.676 172.676 174.394 -1.718 RESID 38 (Q): CA 51.810 51.810 54.547 -2.736 RESID 38 (Q): CB 29.259 29.259 29.840 -0.581 RESID 38 (Q): H 9.556 9.556 8.590 0.966 RESID 39 (L): N 131.700 131.700 129.103 2.597 RESID 39 (L): HA 5.506 5.506 5.074 0.432 RESID 39 (L): C 174.601 174.601 177.050 -2.449 RESID 39 (L): CA 53.062 53.062 54.417 -1.355 RESID 39 (L): CB 40.765 40.765 42.709 -1.944 RESID 39 (L): H 8.926 8.926 8.701 0.225 RESID 40 (S): N 115.900 115.900 118.900 -3.000 RESID 40 (S): HA 4.676 4.676 4.778 -0.102 RESID 40 (S): C 170.046 170.046 173.511 -3.465 RESID 40 (S): CA 54.925 54.925 56.677 -1.752 RESID 40 (S): CB 46.694 46.694 65.286 -18.592 RESID 40 (S): H 8.569 8.569 8.163 0.406 RESID 41 (A): N 125.900 125.900 128.750 -2.850 RESID 41 (A): HA 5.016 5.016 4.682 0.334 RESID 41 (A): C 175.352 175.352 177.314 -1.962 RESID 41 (A): CA 49.309 49.309 50.930 -1.621 RESID 41 (A): CB 27.376 27.376 19.791 7.585 RESID 41 (A): H 8.357 8.357 8.658 -0.301 RESID 42 (E): N 125.400 125.400 123.129 2.271 RESID 42 (E): HA 4.444 4.444 4.448 -0.004 RESID 42 (E): C 174.014 174.014 176.708 -2.694 RESID 42 (E): CA 54.611 54.611 56.990 -2.379 RESID 42 (E): CB 28.181 28.181 30.699 -2.518 RESID 42 (E): H 8.485 8.485 9.145 -0.660 RESID 43 (S): N 113.900 113.900 115.645 -1.745 RESID 43 (S): HA 4.516 4.516 4.690 -0.174 RESID 43 (S): C 171.119 171.119 173.399 -2.280 RESID 43 (S): CA 55.014 55.014 57.722 -2.708 RESID 43 (S): CB 61.687 61.687 64.618 -2.932 RESID 43 (S): H 8.020 8.020 7.781 0.239 RESID 44 (V): N 121.100 121.100 122.435 -1.335 RESID 44 (V): HA 3.868 3.868 3.925 -0.057 RESID 44 (V): C 175.533 175.533 176.572 -1.039 RESID 44 (V): CA 62.838 62.838 62.836 0.003 RESID 44 (V): CB 28.991 28.991 30.622 -1.631 RESID 44 (V): H 8.113 8.113 8.293 -0.180 RESID 45 (G): N 115.545 115.545 116.176 -0.631 RESID 45 (G): C 170.948 170.948 173.018 -2.070 RESID 45 (G): CA 43.553 43.553 44.821 -1.268 RESID 45 (G): H 8.807 8.807 8.398 0.409 RESID 46 (E): N 121.200 121.200 119.613 1.587 RESID 46 (E): HA 5.442 5.442 5.254 0.188 RESID 46 (E): C 173.583 173.583 174.357 -0.774 RESID 46 (E): CA 52.751 52.751 55.151 -2.400 RESID 46 (E): CB 29.432 29.432 33.506 -4.074 RESID 46 (E): H 7.985 7.985 7.600 0.385 RESID 47 (V): N 116.400 116.400 118.993 -2.593 RESID 47 (V): HA 5.505 5.505 4.832 0.673 RESID 47 (V): C 172.960 172.960 173.662 -0.702 RESID 47 (V): CA 56.846 56.846 59.557 -2.711 RESID 47 (V): CB 33.714 33.714 35.245 -1.531 RESID 47 (V): H 9.560 9.560 9.019 0.541 RESID 48 (Y): N 117.400 117.400 120.915 -3.515 RESID 48 (Y): HA 5.290 5.290 4.951 0.339 RESID 48 (Y): C 173.423 173.423 175.771 -2.348 RESID 48 (Y): CA 54.331 54.331 57.190 -2.859 RESID 48 (Y): CB 39.296 39.296 40.781 -1.485 RESID 48 (Y): H 8.415 8.415 8.085 0.330 RESID 49 (I): N 123.100 123.100 126.031 -2.931 RESID 49 (I): HA 4.341 4.341 4.295 0.046 RESID 49 (I): C 170.853 170.853 174.509 -3.656 RESID 49 (I): CA 59.573 59.573 61.274 -1.701 RESID 49 (I): CB 40.504 40.504 36.645 3.858 RESID 49 (I): H 10.532 10.532 9.296 1.236 RESID 50 (K): N 122.800 122.800 127.710 -4.910 RESID 50 (K): HA 4.991 4.991 4.870 0.121 RESID 50 (K): C 173.759 173.759 175.337 -1.578 RESID 50 (K): CA 51.179 51.179 54.107 -2.928 RESID 50 (K): CB 34.816 34.816 35.733 -0.917 RESID 50 (K): H 9.111 9.111 7.869 1.242 RESID 51 (S): N 117.579 117.579 118.067 -0.488 RESID 51 (S): HA 4.666 4.666 4.979 -0.313 RESID 51 (S): C 175.084 175.084 175.695 -0.611 RESID 51 (S): CA 55.043 55.043 56.713 -1.670 RESID 51 (S): CB 61.065 61.065 64.586 -3.521 RESID 51 (S): H 8.920 8.920 8.226 0.694 RESID 52 (T): N 123.200 123.200 119.572 3.628 RESID 52 (T): HA 3.996 3.996 4.220 -0.224 RESID 52 (T): C 173.566 173.566 175.834 -2.268 RESID 52 (T): CA 62.792 62.792 64.406 -1.614 RESID 52 (T): CB 65.611 65.611 69.172 -3.561 RESID 52 (T): H 8.342 8.342 8.551 -0.209 RESID 53 (E): N 122.000 122.000 121.372 0.628 RESID 53 (E): HA 4.311 4.311 4.262 0.049 RESID 53 (E): C 175.327 175.327 178.004 -2.677 RESID 53 (E): CA 55.889 55.889 58.447 -2.558 RESID 53 (E): CB 28.359 28.359 29.962 -1.603 RESID 53 (E): H 8.312 8.312 8.360 -0.048 RESID 54 (T): N 103.100 103.100 112.351 -9.251 RESID 54 (T): HA 4.681 4.681 4.302 0.379 RESID 54 (T): C 173.942 173.942 175.687 -1.745 RESID 54 (T): CA 58.555 58.555 62.715 -4.160 RESID 54 (T): CB 69.030 69.030 69.678 -0.648 RESID 54 (T): H 7.724 7.724 7.896 -0.172 RESID 55 (G): N 110.700 110.700 108.878 1.822 RESID 55 (G): C 170.694 170.694 173.506 -2.812 RESID 55 (G): CA 43.594 43.594 44.814 -1.220 RESID 55 (G): H 7.643 7.643 8.271 -0.628 RESID 56 (Q): N 115.000 115.000 118.214 -3.214 RESID 56 (Q): HA 4.311 4.311 4.480 -0.169 RESID 56 (Q): C 172.141 172.141 175.247 -3.106 RESID 56 (Q): CA 53.898 53.898 54.181 -0.283 RESID 56 (Q): CB 30.456 30.456 31.854 -1.398 RESID 56 (Q): H 7.281 7.281 7.595 -0.314 RESID 57 (Y): N 119.400 119.400 120.963 -1.563 RESID 57 (Y): HA 4.128 4.128 4.844 -0.716 RESID 57 (Y): C 173.320 173.320 175.672 -2.352 RESID 57 (Y): CA 53.356 53.356 58.438 -5.082 RESID 57 (Y): CB 40.466 40.466 39.852 0.614 RESID 57 (Y): H 9.254 9.254 8.391 0.863 RESID 58 (L): N 123.600 123.600 122.497 1.103 RESID 58 (L): HA 4.128 4.128 4.424 -0.296 RESID 58 (L): C 172.320 172.320 175.445 -3.125 RESID 58 (L): CA 53.256 53.256 54.981 -1.725 RESID 58 (L): CB 40.466 40.466 43.715 -3.249 RESID 58 (L): H 9.126 9.126 8.461 0.665 RESID 59 (A): N 126.947 126.947 126.617 0.330 RESID 59 (A): HA 5.124 5.124 4.953 0.171 RESID 59 (A): C 172.722 172.722 175.003 -2.281 RESID 59 (A): CA 48.450 48.450 50.595 -2.145 RESID 59 (A): CB 21.261 21.261 22.155 -0.894 RESID 59 (A): H 8.656 8.656 8.346 0.310 RESID 60 (M): N 116.602 116.602 124.755 -8.153 RESID 60 (M): HA 5.527 5.527 5.537 -0.010 RESID 60 (M): C 173.753 173.753 175.210 -1.457 RESID 60 (M): CA 52.251 52.251 54.204 -1.953 RESID 60 (M): CB 35.046 35.046 35.054 -0.008 RESID 60 (M): H 7.521 7.521 8.223 -0.702 RESID 61 (D): N 128.445 128.445 126.036 2.409 RESID 61 (D): HA 5.046 5.046 5.126 -0.080 RESID 61 (D): C 175.800 175.800 177.473 -1.673 RESID 61 (D): CA 51.480 51.480 53.653 -2.173 RESID 61 (D): CB 39.346 39.346 41.647 -2.301 RESID 61 (D): H 9.159 9.159 8.359 0.800 RESID 62 (T): N 107.806 107.806 112.361 -4.555 RESID 62 (T): HA 4.134 4.134 4.273 -0.139 RESID 62 (T): C 172.355 172.355 176.002 -3.647 RESID 62 (T): CA 62.626 62.626 65.542 -2.916 RESID 62 (T): CB 66.955 66.955 69.011 -2.056 RESID 62 (T): H 7.972 7.972 8.581 -0.609 RESID 63 (D): N 119.831 119.831 117.671 2.160 RESID 63 (D): HA 4.964 4.964 4.652 0.312 RESID 63 (D): C 174.438 174.438 177.170 -2.732 RESID 63 (D): CA 51.865 51.865 55.982 -4.117 RESID 63 (D): CB 39.182 39.182 41.848 -2.666 RESID 63 (D): H 8.333 8.333 7.948 0.385 RESID 64 (G): N 109.142 109.142 106.045 3.097 RESID 64 (G): C 171.248 171.248 173.697 -2.449 RESID 64 (G): CA 42.923 42.923 44.538 -1.615 RESID 64 (G): H 8.264 8.264 8.142 0.122 RESID 65 (L): N 123.137 123.137 122.003 1.134 RESID 65 (L): HA 4.529 4.529 4.395 0.134 RESID 65 (L): C 174.507 174.507 175.965 -1.458 RESID 65 (L): CA 52.224 52.224 54.160 -1.937 RESID 65 (L): CB 40.557 40.557 43.116 -2.559 RESID 65 (L): H 8.636 8.636 7.719 0.917 RESID 66 (L): N 124.493 124.493 121.068 3.425 RESID 66 (L): HA 5.714 5.714 5.310 0.404 RESID 66 (L): C 174.070 174.070 176.567 -2.497 RESID 66 (L): CA 51.635 51.635 53.928 -2.293 RESID 66 (L): CB 40.474 40.474 42.503 -2.029 RESID 66 (L): H 7.431 7.431 8.726 -1.295 RESID 67 (Y): N 120.360 120.360 121.749 -1.389 RESID 67 (Y): HA 5.023 5.023 4.933 0.090 RESID 67 (Y): C 169.640 169.640 173.544 -3.904 RESID 67 (Y): CA 54.076 54.076 55.817 -1.741 RESID 67 (Y): CB 38.903 38.903 40.692 -1.789 RESID 67 (Y): H 9.237 9.237 8.790 0.447 RESID 68 (G): N 105.646 105.646 108.533 -2.887 RESID 68 (G): C 170.551 170.551 173.279 -2.728 RESID 68 (G): CA 41.569 41.569 44.200 -2.631 RESID 68 (G): H 8.928 8.928 8.642 0.286 RESID 69 (S): N 120.100 120.100 119.376 0.724 RESID 69 (S): HA 4.966 4.966 4.750 0.216 RESID 69 (S): C 174.219 174.219 175.305 -1.086 RESID 69 (S): CA 53.737 53.737 56.950 -3.213 RESID 69 (S): CB 63.042 63.042 64.779 -1.737 RESID 69 (S): H 9.608 9.608 8.117 1.491 RESID 70 (Q): N 127.339 127.339 122.005 5.334 RESID 70 (Q): HA 4.286 4.286 4.350 -0.064 RESID 70 (Q): C 173.241 173.241 177.110 -3.869 RESID 70 (Q): CA 56.139 56.139 57.899 -1.760 RESID 70 (Q): CB 27.092 27.092 29.127 -2.035 RESID 70 (Q): H 9.343 9.343 8.770 0.573 RESID 71 (T): N 108.100 108.100 113.136 -5.036 RESID 71 (T): HA 4.780 4.780 4.771 0.009 RESID 71 (T): CA 55.203 55.203 59.226 -4.023 RESID 71 (T): H 7.532 7.532 8.098 -0.566 RESID 72 (P): HA 4.173 4.173 4.352 -0.179 RESID 72 (P): C 172.920 172.920 175.654 -2.734 RESID 72 (P): CA 60.050 60.050 62.393 -2.343 RESID 72 (P): CB 26.678 26.678 31.622 -4.944 RESID 73 (N): N 119.200 119.200 120.023 -0.823 RESID 73 (N): CA 49.994 49.994 51.621 -1.627 RESID 73 (N): H 7.321 7.321 7.662 -0.341 RESID 74 (E): HA 4.130 4.130 3.912 0.218 RESID 74 (E): C 176.352 176.352 177.865 -1.513 RESID 74 (E): CA 57.131 57.131 59.016 -1.885 RESID 74 (E): CB 27.005 27.005 29.093 -2.088 RESID 74 (E): H 9.030 9.030 8.819 0.211 RESID 75 (E): N 119.200 119.200 118.892 0.308 RESID 75 (E): HA 4.206 4.206 4.188 0.018 RESID 75 (E): C 173.866 173.866 177.592 -3.726 RESID 75 (E): CA 56.343 56.343 57.877 -1.534 RESID 75 (E): CB 26.028 26.028 30.009 -3.981 RESID 75 (E): H 8.574 8.574 8.411 0.163 RESID 76 (C): N 113.800 113.800 116.130 -2.330 RESID 76 (C): HA 5.426 5.426 4.623 0.803 RESID 76 (C): C 170.849 170.849 174.395 -3.546 RESID 76 (C): CA 55.635 55.635 59.881 -4.246 RESID 76 (C): CB 26.036 26.036 27.789 -1.753 RESID 76 (C): H 7.727 7.727 7.449 0.278 RESID 77 (L): N 118.069 118.069 121.612 -3.543 RESID 77 (L): HA 4.555 4.555 3.793 0.762 RESID 77 (L): C 173.882 173.882 174.977 -1.095 RESID 77 (L): CA 51.793 51.793 55.066 -3.273 RESID 77 (L): CB 42.123 42.123 42.116 0.007 RESID 77 (L): H 6.241 6.241 6.860 -0.619 RESID 78 (F): N 122.377 122.377 121.624 0.753 RESID 78 (F): HA 5.169 5.169 5.258 -0.089 RESID 78 (F): C 171.853 171.853 174.694 -2.841 RESID 78 (F): CA 54.917 54.917 56.432 -1.515 RESID 78 (F): CB 40.597 40.597 43.117 -2.521 RESID 78 (F): H 9.067 9.067 8.061 1.006 RESID 79 (L): N 122.126 122.126 122.923 -0.797 RESID 79 (L): HA 4.686 4.686 4.982 -0.296 RESID 79 (L): C 173.055 173.055 176.423 -3.368 RESID 79 (L): CA 51.232 51.232 53.961 -2.729 RESID 79 (L): CB 38.511 38.511 42.841 -4.330 RESID 79 (L): H 9.958 9.958 9.165 0.793 RESID 80 (E): N 126.300 126.300 125.682 0.618 RESID 80 (E): HA 4.832 4.832 4.707 0.125 RESID 80 (E): C 173.355 173.355 175.959 -2.604 RESID 80 (E): CA 52.558 52.558 56.333 -3.775 RESID 80 (E): CB 30.892 30.892 30.643 0.249 RESID 80 (E): H 8.347 8.347 8.775 -0.428 RESID 81 (R): N 129.522 129.522 125.188 4.334 RESID 81 (R): HA 4.659 4.659 4.783 -0.124 RESID 81 (R): C 172.258 172.258 174.460 -2.202 RESID 81 (R): CA 52.288 52.288 53.703 -1.415 RESID 81 (R): CB 38.588 38.588 33.794 4.794 RESID 81 (R): H 8.840 8.840 8.339 0.501 RESID 82 (L): N 125.700 125.700 125.191 0.509 RESID 82 (L): HA 4.875 4.875 4.851 0.024 RESID 82 (L): C 174.567 174.567 176.796 -2.229 RESID 82 (L): CA 52.631 52.631 54.513 -1.882 RESID 82 (L): CB 40.304 40.304 42.676 -2.372 RESID 82 (L): H 8.347 8.347 8.655 -0.308 RESID 83 (E): N 116.100 116.100 128.056 -11.956 RESID 83 (E): HA 4.974 4.974 4.640 0.334 RESID 83 (E): C 174.885 174.885 176.056 -1.171 RESID 83 (E): CA 51.723 51.723 55.506 -3.783 RESID 83 (E): CB 33.703 33.703 31.963 1.740 RESID 83 (E): H 7.204 7.204 8.704 -1.500 RESID 84 (E): N 120.300 120.300 123.907 -3.607 RESID 84 (E): HA 4.112 4.112 4.027 0.085 RESID 84 (E): C 174.261 174.261 175.395 -1.134 RESID 84 (E): CA 55.553 55.553 57.158 -1.605 RESID 84 (E): CB 27.117 27.117 28.301 -1.184 RESID 84 (E): H 8.626 8.626 9.102 -0.476 RESID 85 (N): N 114.800 114.800 114.058 0.742 RESID 85 (N): HA 4.343 4.343 4.491 -0.148 RESID 85 (N): C 172.203 172.203 174.501 -2.298 RESID 85 (N): CA 51.788 51.788 54.650 -2.862 RESID 85 (N): CB 35.301 35.301 37.917 -2.616 RESID 85 (N): H 8.429 8.429 8.561 -0.132 RESID 86 (H): N 108.737 108.737 115.496 -6.759 RESID 86 (H): HA 4.260 4.260 4.518 -0.258 RESID 86 (H): C 171.039 171.039 174.503 -3.464 RESID 86 (H): CA 55.255 55.255 57.101 -1.846 RESID 86 (H): CB 24.858 24.858 31.718 -6.860 RESID 86 (H): H 8.081 8.081 7.770 0.311 RESID 87 (Y): N 117.738 117.738 118.419 -0.681 RESID 87 (Y): HA 4.836 4.836 4.695 0.141 RESID 87 (Y): C 171.983 171.983 175.288 -3.305 RESID 87 (Y): CA 56.163 56.163 58.641 -2.478 RESID 87 (Y): CB 38.643 38.643 39.289 -0.646 RESID 87 (Y): H 7.632 7.632 7.901 -0.269 RESID 88 (N): N 118.891 118.891 119.079 -0.188 RESID 88 (N): HA 5.837 5.837 5.215 0.622 RESID 88 (N): C 172.471 172.471 174.812 -2.341 RESID 88 (N): CA 50.063 50.063 52.955 -2.892 RESID 88 (N): CB 40.242 40.242 40.904 -0.662 RESID 88 (N): H 9.840 9.840 9.030 0.810 RESID 89 (T): N 108.521 108.521 114.926 -6.405 RESID 89 (T): HA 5.127 5.127 5.188 -0.061 RESID 89 (T): C 170.548 170.548 173.436 -2.888 RESID 89 (T): CA 57.357 57.357 60.018 -2.661 RESID 89 (T): CB 70.868 70.868 72.170 -1.302 RESID 89 (T): H 8.380 8.380 8.646 -0.266 RESID 90 (Y): N 119.000 119.000 121.041 -2.041 RESID 90 (Y): HA 5.472 5.472 5.170 0.302 RESID 90 (Y): C 172.442 172.442 175.271 -2.829 RESID 90 (Y): CA 55.106 55.106 57.160 -2.054 RESID 90 (Y): CB 39.047 39.047 41.816 -2.769 RESID 90 (Y): H 10.247 10.247 9.033 1.214 RESID 91 (I): N 122.546 122.546 122.513 0.033 RESID 91 (I): HA 4.673 4.673 4.541 0.132 RESID 91 (I): C 172.924 172.924 175.182 -2.258 RESID 91 (I): CA 56.346 56.346 60.261 -3.915 RESID 91 (I): CB 36.627 36.627 41.339 -4.712 RESID 91 (I): H 8.781 8.781 8.707 0.074 RESID 92 (S): N 120.200 120.200 122.397 -2.197 RESID 92 (S): HA 4.016 4.016 4.472 -0.456 RESID 92 (S): C 172.863 172.863 174.423 -1.560 RESID 92 (S): CA 55.781 55.781 58.349 -2.568 RESID 92 (S): CB 62.382 62.382 64.188 -1.806 RESID 92 (S): H 8.191 8.191 8.247 -0.056 RESID 93 (K): N 130.618 130.618 126.749 3.869 RESID 93 (K): HA 3.779 3.779 3.923 -0.144 RESID 93 (K): C 176.938 176.938 178.788 -1.850 RESID 93 (K): CA 57.942 57.942 59.281 -1.339 RESID 93 (K): CB 30.889 30.889 32.523 -1.634 RESID 93 (K): H 7.993 7.993 8.001 -0.008 RESID 94 (K): N 120.044 120.044 116.797 3.247 RESID 94 (K): HA 3.851 3.851 3.951 -0.100 RESID 94 (K): C 174.491 174.491 177.528 -3.037 RESID 94 (K): CA 55.868 55.868 57.651 -1.783 RESID 94 (K): CB 30.329 30.329 32.324 -1.995 RESID 94 (K): H 8.616 8.616 8.064 0.552 RESID 95 (H): N 114.486 114.486 118.077 -3.591 RESID 95 (H): HA 4.604 4.604 4.529 0.075 RESID 95 (H): C 173.734 173.734 173.675 0.059 RESID 95 (H): CA 51.180 51.180 54.608 -3.428 RESID 95 (H): CB 26.844 26.844 28.086 -1.242 RESID 95 (H): H 7.249 7.249 7.596 -0.347 RESID 96 (A): N 125.204 125.204 123.862 1.342 RESID 96 (A): HA 4.131 4.131 4.232 -0.101 RESID 96 (A): C 178.508 178.508 179.182 -0.674 RESID 96 (A): CA 53.758 53.758 54.026 -0.268 RESID 96 (A): CB 16.578 16.578 19.709 -3.131 RESID 96 (A): H 7.104 7.104 7.430 -0.326 RESID 97 (E): N 118.007 118.007 119.595 -1.588 RESID 97 (E): HA 4.063 4.063 4.039 0.024 RESID 97 (E): C 174.813 174.813 177.600 -2.787 RESID 97 (E): CA 56.153 56.153 58.442 -2.289 RESID 97 (E): CB 26.241 26.241 28.556 -2.315 RESID 97 (E): H 8.857 8.857 8.731 0.126 RESID 98 (K): N 116.241 116.241 117.215 -0.974 RESID 98 (K): HA 4.280 4.280 4.356 -0.076 RESID 98 (K): C 173.361 173.361 175.212 -1.851 RESID 98 (K): CA 52.852 52.852 55.869 -3.017 RESID 98 (K): CB 29.959 29.959 32.144 -2.185 RESID 98 (K): H 7.196 7.196 7.781 -0.585 RESID 99 (N): N 113.000 113.000 115.607 -2.607 RESID 99 (N): HA 3.772 3.772 4.131 -0.359 RESID 99 (N): C 170.506 170.506 173.977 -3.471 RESID 99 (N): CA 52.240 52.240 53.813 -1.573 RESID 99 (N): CB 35.289 35.289 36.736 -1.447 RESID 99 (N): H 7.842 7.842 7.500 0.342 RESID 100 (W): N 116.000 116.000 119.784 -3.784 RESID 100 (W): HA 4.816 4.816 4.973 -0.157 RESID 100 (W): C 171.701 171.701 175.192 -3.491 RESID 100 (W): CA 53.179 53.179 54.498 -1.319 RESID 100 (W): CB 28.228 28.228 28.729 -0.501 RESID 100 (W): H 6.369 6.369 7.489 -1.120 RESID 101 (F): N 124.185 124.185 121.559 2.626 RESID 101 (F): HA 5.373 5.373 5.261 0.112 RESID 101 (F): C 175.044 175.044 175.923 -0.879 RESID 101 (F): CA 55.472 55.472 56.708 -1.236 RESID 101 (F): CB 39.220 39.220 41.562 -2.342 RESID 101 (F): H 8.026 8.026 8.096 -0.070 RESID 102 (V): N 120.282 120.282 119.816 0.466 RESID 102 (V): HA 3.939 3.939 4.291 -0.352 RESID 102 (V): C 174.220 174.220 175.605 -1.385 RESID 102 (V): CA 60.975 60.975 62.314 -1.339 RESID 102 (V): CB 30.243 30.243 32.798 -2.555 RESID 102 (V): H 8.499 8.499 8.121 0.378 RESID 103 (G): N 114.668 114.668 112.876 1.792 RESID 103 (G): C 169.388 169.388 172.185 -2.797 RESID 103 (G): CA 43.802 43.802 45.041 -1.239 RESID 103 (G): H 8.996 8.996 8.173 0.823 RESID 104 (L): N 119.100 119.100 119.652 -0.552 RESID 104 (L): HA 4.959 4.959 4.939 0.020 RESID 104 (L): C 174.252 174.252 175.687 -1.435 RESID 104 (L): CA 51.207 51.207 53.577 -2.370 RESID 104 (L): CB 43.579 43.579 46.316 -2.737 RESID 104 (L): H 8.118 8.118 7.736 0.382 RESID 105 (K): N 118.900 118.900 120.877 -1.977 RESID 105 (K): HA 4.215 4.215 4.284 -0.069 RESID 105 (K): C 176.404 176.404 177.907 -1.503 RESID 105 (K): CA 54.035 54.035 55.901 -1.866 RESID 105 (K): H 8.847 8.847 8.431 0.416 RESID 106 (K): N 122.172 122.172 120.033 2.139 RESID 106 (K): HA 3.624 3.624 3.948 -0.324 RESID 106 (K): C 174.499 174.499 177.490 -2.991 RESID 106 (K): CA 57.672 57.672 59.274 -1.602 RESID 106 (K): CB 29.780 29.780 32.426 -2.646 RESID 106 (K): H 8.980 8.980 8.554 0.426 RESID 107 (N): N 112.743 112.743 113.165 -0.422 RESID 107 (N): HA 4.678 4.678 4.614 0.064 RESID 107 (N): C 174.511 174.511 175.855 -1.344 RESID 107 (N): CA 49.523 49.523 54.333 -4.810 RESID 107 (N): CB 35.121 35.121 38.807 -3.686 RESID 107 (N): H 7.352 7.352 8.037 -0.685 RESID 108 (G): N 109.900 109.900 103.515 6.385 RESID 108 (G): C 169.305 169.305 173.771 -4.466 RESID 108 (G): CA 42.207 42.207 44.461 -2.254 RESID 108 (G): H 7.656 7.656 7.895 -0.239 RESID 109 (S): N 112.357 112.357 119.180 -6.823 RESID 109 (S): HA 4.755 4.755 4.548 0.207 RESID 109 (S): C 171.244 171.244 174.530 -3.286 RESID 109 (S): CA 55.139 55.139 59.111 -3.972 RESID 109 (S): CB 62.749 62.749 64.543 -1.794 RESID 109 (S): H 7.280 7.280 7.890 -0.610 RESID 110 (C): N 119.883 119.883 121.081 -1.198 RESID 110 (C): HA 4.296 4.296 4.470 -0.174 RESID 110 (C): C 172.131 172.131 174.999 -2.868 RESID 110 (C): CA 57.858 57.858 58.715 -0.857 RESID 110 (C): CB 37.322 37.322 28.828 8.494 RESID 110 (C): H 9.070 9.070 8.643 0.427 RESID 111 (K): N 128.642 128.642 123.022 5.620 RESID 111 (K): HA 4.380 4.380 4.323 0.057 RESID 111 (K): C 172.265 172.265 176.475 -4.210 RESID 111 (K): CA 52.117 52.117 55.289 -3.172 RESID 111 (K): CB 30.980 30.980 33.204 -2.224 RESID 111 (K): H 8.095 8.095 8.203 -0.108 RESID 112 (R): N 124.700 124.700 122.407 2.293 RESID 112 (R): HA 4.252 4.252 4.264 -0.012 RESID 112 (R): C 175.240 175.240 178.016 -2.776 RESID 112 (R): CA 54.295 54.295 55.832 -1.537 RESID 112 (R): CB 28.927 28.927 31.585 -2.658 RESID 112 (R): H 8.566 8.566 8.288 0.278 RESID 113 (G): N 106.636 106.636 110.337 -3.701 RESID 113 (G): C 169.610 169.610 172.949 -3.339 RESID 113 (G): CA 44.552 44.552 46.299 -1.747 RESID 113 (G): H 9.408 9.408 8.640 0.768 RESID 114 (P): HA 4.321 4.321 4.092 0.229 RESID 114 (P): C 174.543 174.543 178.000 -3.457 RESID 114 (P): CA 62.529 62.529 64.030 -1.501 RESID 115 (R): N 114.500 114.500 115.981 -1.481 RESID 115 (R): HA 4.508 4.508 4.203 0.305 RESID 115 (R): C 174.680 174.680 176.720 -2.040 RESID 115 (R): CA 52.011 52.011 57.266 -5.255 RESID 115 (R): CB 27.143 27.143 30.180 -3.037 RESID 115 (R): H 8.067 8.067 8.069 -0.002 RESID 116 (T): N 111.716 111.716 111.005 0.711 RESID 116 (T): HA 5.198 5.198 4.426 0.772 RESID 116 (T): C 172.573 172.573 173.911 -1.338 RESID 116 (T): CA 58.712 58.712 61.617 -2.905 RESID 116 (T): CB 70.086 70.086 70.206 -0.120 RESID 116 (T): H 7.643 7.643 7.397 0.246 RESID 117 (H): N 112.914 112.914 120.233 -7.319 RESID 117 (H): HA 4.868 4.868 4.912 -0.044 RESID 117 (H): C 170.344 170.344 172.811 -2.467 RESID 117 (H): CA 53.291 53.291 54.739 -1.448 RESID 117 (H): CB 29.133 29.133 30.655 -1.522 RESID 117 (H): H 7.091 7.091 8.059 -0.968 RESID 118 (Y): N 123.051 123.051 119.501 3.550 RESID 118 (Y): HA 3.897 3.897 4.160 -0.263 RESID 118 (Y): C 174.446 174.446 177.403 -2.957 RESID 118 (Y): CA 58.801 58.801 59.891 -1.090 RESID 118 (Y): CB 29.959 29.959 38.535 -8.576 RESID 118 (Y): H 9.020 9.020 8.539 0.481 RESID 119 (G): N 116.885 116.885 111.088 5.797 RESID 119 (G): C 172.439 172.439 173.141 -0.702 RESID 119 (G): CA 42.599 42.599 45.046 -2.447 RESID 119 (G): H 7.999 7.999 8.702 -0.703 RESID 120 (Q): N 118.266 118.266 118.552 -0.286 RESID 120 (Q): HA 4.262 4.262 4.399 -0.137 RESID 120 (Q): C 174.995 174.995 174.856 0.139 RESID 120 (Q): CA 52.617 52.617 54.087 -1.470 RESID 120 (Q): CB 27.324 27.324 31.692 -4.368 RESID 120 (Q): H 7.003 7.003 7.711 -0.708 RESID 121 (K): N 121.222 121.222 119.463 1.759 RESID 121 (K): HA 3.809 3.809 4.057 -0.248 RESID 121 (K): C 172.702 172.702 178.008 -5.306 RESID 121 (K): CA 56.243 56.243 57.731 -1.488 RESID 121 (K): CB 29.598 29.598 32.597 -2.999 RESID 121 (K): H 8.477 8.477 8.461 0.016 RESID 122 (A): N 116.019 116.019 122.135 -6.116 RESID 122 (A): HA 3.947 3.947 3.922 0.025 RESID 122 (A): C 172.756 172.756 179.224 -6.468 RESID 122 (A): CA 52.338 52.338 54.581 -2.243 RESID 122 (A): CB 18.675 18.675 18.461 0.214 RESID 122 (A): H 7.526 7.526 7.770 -0.244 RESID 123 (I): N 101.200 101.200 111.482 -10.282 RESID 123 (I): HA 5.184 5.184 4.298 0.886 RESID 123 (I): C 172.790 172.790 174.986 -2.196 RESID 123 (I): CA 57.297 57.297 61.989 -4.692 RESID 123 (I): CB 35.425 35.425 37.603 -2.178 RESID 123 (I): H 5.794 5.794 7.675 -1.881 RESID 124 (L): N 121.554 121.554 120.669 0.885 RESID 124 (L): HA 4.597 4.597 4.236 0.361 RESID 124 (L): C 173.411 173.411 175.521 -2.110 RESID 124 (L): CA 51.686 51.686 54.945 -3.259 RESID 124 (L): CB 39.622 39.622 41.568 -1.946 RESID 124 (L): H 6.716 6.716 6.787 -0.071 RESID 125 (F): N 121.900 121.900 120.869 1.031 RESID 125 (F): HA 5.612 5.612 5.409 0.203 RESID 125 (F): C 172.768 172.768 174.706 -1.938 RESID 125 (F): CA 54.604 54.604 56.541 -1.937 RESID 125 (F): CB 41.692 41.692 44.086 -2.394 RESID 125 (F): H 9.226 9.226 8.315 0.911 RESID 126 (L): N 125.427 125.427 121.633 3.794 RESID 126 (L): CA 48.875 48.875 52.108 -3.233 RESID 126 (L): H 9.932 9.932 8.971 0.961 RESID 127 (P): HA 5.587 5.587 4.833 0.754 RESID 127 (P): C 174.541 174.541 176.251 -1.710 RESID 127 (P): CA 58.907 58.907 62.440 -3.533 RESID 127 (P): CB 28.730 28.730 31.152 -2.422 RESID 128 (L): N 129.196 129.196 127.165 2.031 RESID 128 (L): C 175.960 175.960 174.882 1.078 RESID 128 (L): CA 49.523 49.523 51.890 -2.367 RESID 128 (L): H 9.674 9.674 8.379 1.295 RESID 129 (P): HA 4.710 4.710 4.539 0.171 RESID 129 (P): C 174.414 174.414 177.136 -2.722 RESID 129 (P): CA 60.043 60.043 62.428 -2.385 RESID 129 (P): CB 29.800 29.800 32.125 -2.325 N HA C CA CB H RESID 3 (K): 8.964 0.016 ----- -2.294 ----- 0.193 RESID 4 (P): ----- 0.140 -3.434 -2.023 -1.545 ----- RESID 5 (K): -0.432 0.081 -4.026 -2.662 -2.175 1.325 RESID 6 (L): -4.708 0.287 -1.590 -3.820 -2.004 0.056 RESID 7 (L): 0.325 0.398 -3.592 -0.699 ----- 1.244 RESID 8 (Y): -1.797 -0.253 -3.516 -2.276 -2.441 -0.022 RESID 9 (C): 3.333 -0.346 -2.894 -1.722 -3.171 1.294 RESID 10 (S): 1.250 -0.417 -3.112 -1.687 -1.754 -0.249 RESID 11 (N): -0.170 -0.215 ----- -2.810 ----- -0.308 RESID 12 (G): 4.365 ----- -2.035 -3.183 ----- -0.733 RESID 13 (G): 1.413 ----- -1.933 0.034 ----- -0.907 RESID 14 (H): -2.920 -0.920 -2.335 -0.316 -1.203 -1.088 RESID 15 (F): 0.294 0.206 -2.066 -3.195 -2.848 0.067 RESID 16 (L): 0.243 0.033 -3.778 -0.915 -1.056 0.068 RESID 17 (R): -0.862 -0.253 -3.030 -1.046 -1.248 0.552 RESID 18 (I): -5.463 0.054 -1.285 -2.466 ----- -0.969 RESID 19 (L): -0.233 ----- ----- -2.003 ----- 1.086 RESID 20 (P): ----- 0.040 -2.564 -2.099 -2.436 ----- RESID 21 (D): -1.514 0.000 -2.205 -3.093 -3.179 -0.712 RESID 22 (G): 0.031 ----- -1.011 -1.470 ----- 0.766 RESID 23 (T): 1.102 -0.169 -2.828 -0.244 -4.460 0.348 RESID 24 (V): -5.034 0.419 -3.284 -3.625 -0.237 -0.745 RESID 25 (D): 5.830 -0.545 -4.230 -2.086 -5.598 0.397 RESID 26 (G): -2.935 ----- -2.899 -1.665 ----- -0.661 RESID 27 (T): -3.489 0.121 -4.613 -2.778 -3.592 0.255 RESID 28 (R): 3.104 0.267 -3.090 -2.295 6.589 0.108 RESID 29 (D): -0.081 0.056 -3.927 -4.436 -3.134 0.559 RESID 30 (R): 0.323 -0.420 -3.484 -2.142 -2.215 -0.261 RESID 31 (S): -1.010 -0.093 -1.700 -1.589 -0.914 0.546 RESID 32 (D): 3.427 -0.472 -1.270 -0.381 -1.168 -0.332 RESID 33 (Q): 4.941 -0.370 -1.304 -1.552 -2.869 0.280 RESID 34 (H): 0.295 0.244 -4.755 -1.584 -4.623 1.274 RESID 35 (I): -7.173 0.628 -3.048 -3.023 -2.306 -0.870 RESID 36 (Q): 0.444 0.018 -2.072 -1.719 -3.731 -0.607 RESID 37 (L): 2.848 0.311 -2.192 -2.217 -3.202 1.223 RESID 38 (Q): -2.115 -0.025 -1.718 -2.736 -0.581 0.966 RESID 39 (L): 2.597 0.432 -2.449 -1.355 -1.944 0.225 RESID 40 (S): -3.000 -0.102 -3.465 -1.752 -18.592 0.406 RESID 41 (A): -2.850 0.334 -1.962 -1.621 7.585 -0.301 RESID 42 (E): 2.271 -0.004 -2.694 -2.379 -2.518 -0.660 RESID 43 (S): -1.745 -0.174 -2.280 -2.708 -2.932 0.239 RESID 44 (V): -1.335 -0.057 -1.039 0.003 -1.631 -0.180 RESID 45 (G): -0.631 ----- -2.070 -1.268 ----- 0.409 RESID 46 (E): 1.587 0.188 -0.774 -2.400 -4.074 0.385 RESID 47 (V): -2.593 0.673 -0.702 -2.711 -1.531 0.541 RESID 48 (Y): -3.515 0.339 -2.348 -2.859 -1.485 0.330 RESID 49 (I): -2.931 0.046 -3.656 -1.701 3.858 1.236 RESID 50 (K): -4.910 0.121 -1.578 -2.928 -0.917 1.242 RESID 51 (S): -0.488 -0.313 -0.611 -1.670 -3.521 0.694 RESID 52 (T): 3.628 -0.224 -2.268 -1.614 -3.561 -0.209 RESID 53 (E): 0.628 0.049 -2.677 -2.558 -1.603 -0.048 RESID 54 (T): -9.251 0.379 -1.745 -4.160 -0.648 -0.172 RESID 55 (G): 1.822 ----- -2.812 -1.220 ----- -0.628 RESID 56 (Q): -3.214 -0.169 -3.106 -0.283 -1.398 -0.314 RESID 57 (Y): -1.563 -0.716 -2.352 -5.082 0.614 0.863 RESID 58 (L): 1.103 -0.296 -3.125 -1.725 -3.249 0.665 RESID 59 (A): 0.330 0.171 -2.281 -2.145 -0.894 0.310 RESID 60 (M): -8.153 -0.010 -1.457 -1.953 -0.008 -0.702 RESID 61 (D): 2.409 -0.080 -1.673 -2.173 -2.301 0.800 RESID 62 (T): -4.555 -0.139 -3.647 -2.916 -2.056 -0.609 RESID 63 (D): 2.160 0.312 -2.732 -4.117 -2.666 0.385 RESID 64 (G): 3.097 ----- -2.449 -1.615 ----- 0.122 RESID 65 (L): 1.134 0.134 -1.458 -1.937 -2.559 0.917 RESID 66 (L): 3.425 0.404 -2.497 -2.293 -2.029 -1.295 RESID 67 (Y): -1.389 0.090 -3.904 -1.741 -1.789 0.447 RESID 68 (G): -2.887 ----- -2.728 -2.631 ----- 0.286 RESID 69 (S): 0.724 0.216 -1.086 -3.213 -1.737 1.491 RESID 70 (Q): 5.334 -0.064 -3.869 -1.760 -2.035 0.573 RESID 71 (T): -5.036 0.009 ----- -4.023 ----- -0.566 RESID 72 (P): ----- -0.179 -2.734 -2.343 -4.944 ----- RESID 73 (N): -0.823 ----- ----- -1.627 ----- -0.341 RESID 74 (E): ----- 0.218 -1.513 -1.885 -2.088 0.211 RESID 75 (E): 0.308 0.018 -3.726 -1.534 -3.981 0.163 RESID 76 (C): -2.330 0.803 -3.546 -4.246 -1.753 0.278 RESID 77 (L): -3.543 0.762 -1.095 -3.273 0.007 -0.619 RESID 78 (F): 0.753 -0.089 -2.841 -1.515 -2.521 1.006 RESID 79 (L): -0.797 -0.296 -3.368 -2.729 -4.330 0.793 RESID 80 (E): 0.618 0.125 -2.604 -3.775 0.249 -0.428 RESID 81 (R): 4.334 -0.124 -2.202 -1.415 4.794 0.501 RESID 82 (L): 0.509 0.024 -2.229 -1.882 -2.372 -0.308 RESID 83 (E): -11.956 0.334 -1.171 -3.783 1.740 -1.500 RESID 84 (E): -3.607 0.085 -1.134 -1.605 -1.184 -0.476 RESID 85 (N): 0.742 -0.148 -2.298 -2.862 -2.616 -0.132 RESID 86 (H): -6.759 -0.258 -3.464 -1.846 -6.860 0.311 RESID 87 (Y): -0.681 0.141 -3.305 -2.478 -0.646 -0.269 RESID 88 (N): -0.188 0.622 -2.341 -2.892 -0.662 0.810 RESID 89 (T): -6.405 -0.061 -2.888 -2.661 -1.302 -0.266 RESID 90 (Y): -2.041 0.302 -2.829 -2.054 -2.769 1.214 RESID 91 (I): 0.033 0.132 -2.258 -3.915 -4.712 0.074 RESID 92 (S): -2.197 -0.456 -1.560 -2.568 -1.806 -0.056 RESID 93 (K): 3.869 -0.144 -1.850 -1.339 -1.634 -0.008 RESID 94 (K): 3.247 -0.100 -3.037 -1.783 -1.995 0.552 RESID 95 (H): -3.591 0.075 0.059 -3.428 -1.242 -0.347 RESID 96 (A): 1.342 -0.101 -0.674 -0.268 -3.131 -0.326 RESID 97 (E): -1.588 0.024 -2.787 -2.289 -2.315 0.126 RESID 98 (K): -0.974 -0.076 -1.851 -3.017 -2.185 -0.585 RESID 99 (N): -2.607 -0.359 -3.471 -1.573 -1.447 0.342 RESID 100 (W): -3.784 -0.157 -3.491 -1.319 -0.501 -1.120 RESID 101 (F): 2.626 0.112 -0.879 -1.236 -2.342 -0.070 RESID 102 (V): 0.466 -0.352 -1.385 -1.339 -2.555 0.378 RESID 103 (G): 1.792 ----- -2.797 -1.239 ----- 0.823 RESID 104 (L): -0.552 0.020 -1.435 -2.370 -2.737 0.382 RESID 105 (K): -1.977 -0.069 -1.503 -1.866 ----- 0.416 RESID 106 (K): 2.139 -0.324 -2.991 -1.602 -2.646 0.426 RESID 107 (N): -0.422 0.064 -1.344 -4.810 -3.686 -0.685 RESID 108 (G): 6.385 ----- -4.466 -2.254 ----- -0.239 RESID 109 (S): -6.823 0.207 -3.286 -3.972 -1.794 -0.610 RESID 110 (C): -1.198 -0.174 -2.868 -0.857 8.494 0.427 RESID 111 (K): 5.620 0.057 -4.210 -3.172 -2.224 -0.108 RESID 112 (R): 2.293 -0.012 -2.776 -1.537 -2.658 0.278 RESID 113 (G): -3.701 ----- -3.339 -1.747 ----- 0.768 RESID 114 (P): ----- 0.229 -3.457 -1.501 ----- ----- RESID 115 (R): -1.481 0.305 -2.040 -5.255 -3.037 -0.002 RESID 116 (T): 0.711 0.772 -1.338 -2.905 -0.120 0.246 RESID 117 (H): -7.319 -0.044 -2.467 -1.448 -1.522 -0.968 RESID 118 (Y): 3.550 -0.263 -2.957 -1.090 -8.576 0.481 RESID 119 (G): 5.797 ----- -0.702 -2.447 ----- -0.703 RESID 120 (Q): -0.286 -0.137 0.139 -1.470 -4.368 -0.708 RESID 121 (K): 1.759 -0.248 -5.306 -1.488 -2.999 0.016 RESID 122 (A): -6.116 0.025 -6.468 -2.243 0.214 -0.244 RESID 123 (I): -10.282 0.886 -2.196 -4.692 -2.178 -1.881 RESID 124 (L): 0.885 0.361 -2.110 -3.259 -1.946 -0.071 RESID 125 (F): 1.031 0.203 -1.938 -1.937 -2.394 0.911 RESID 126 (L): 3.794 ----- ----- -3.233 ----- 0.961 RESID 127 (P): ----- 0.754 -1.710 -3.533 -2.422 ----- RESID 128 (L): 2.031 ----- 1.078 -2.367 ----- 1.295 RESID 129 (P): ----- 0.171 -2.722 -2.385 -2.325 ----- DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 121 Average Difference: 0.525 +/- 3.555 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 133 Average Difference: -0.032 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 2.704 ppm Count: 122 Average Difference: 2.458 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 2.497 ppm Count: 128 Average Difference: 2.263 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 3.502 ppm Count: 104 Average Difference: 2.007 +/- 2.884 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 122 Average Difference: -0.098 +/- 0.669 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.176 -1.176 RESID 2 (K): HA 4.270 4.270 4.350 -0.080 RESID 2 (K): C 174.300 174.300 176.776 -2.476 RESID 2 (K): CA 51.913 51.913 57.432 -5.519 RESID 2 (K): H 7.955 7.955 8.267 -0.312 RESID 3 (K): N 131.140 131.140 119.868 11.272 RESID 3 (K): HA 4.600 4.600 4.633 -0.033 RESID 3 (K): CA 51.900 51.900 53.587 -1.687 RESID 3 (K): H 8.060 8.060 7.630 0.430 RESID 4 (P): HA 4.716 4.716 4.342 0.374 RESID 4 (P): C 172.359 172.359 175.870 -3.511 RESID 4 (P): CA 60.687 60.687 62.779 -2.092 RESID 4 (P): CB 30.627 30.627 32.054 -1.427 RESID 5 (K): N 119.100 119.100 119.537 -0.437 RESID 5 (K): HA 5.062 5.062 5.177 -0.115 RESID 5 (K): C 171.776 171.776 175.785 -4.009 RESID 5 (K): CA 51.445 51.445 54.071 -2.626 RESID 5 (K): CB 34.945 34.945 36.861 -1.916 RESID 5 (K): H 9.357 9.357 8.013 1.344 RESID 6 (L): N 117.400 117.400 122.743 -5.343 RESID 6 (L): HA 4.984 4.984 4.782 0.202 RESID 6 (L): C 174.676 174.676 176.534 -1.858 RESID 6 (L): CA 50.259 50.259 53.772 -3.513 RESID 6 (L): CB 41.472 41.472 43.700 -2.228 RESID 6 (L): H 8.944 8.944 8.728 0.216 RESID 7 (L): N 125.000 125.000 125.256 -0.256 RESID 7 (L): HA 5.083 5.083 4.516 0.567 RESID 7 (L): C 172.290 172.290 175.882 -3.592 RESID 7 (L): CA 53.596 53.596 54.427 -0.831 RESID 7 (L): H 10.297 10.297 8.842 1.455 RESID 8 (Y): N 125.000 125.000 127.212 -2.212 RESID 8 (Y): HA 4.592 4.592 4.698 -0.106 RESID 8 (Y): C 171.270 171.270 174.812 -3.542 RESID 8 (Y): CA 54.761 54.761 56.672 -1.911 RESID 8 (Y): CB 37.988 37.988 39.661 -1.673 RESID 8 (Y): H 8.483 8.483 8.356 0.127 RESID 9 (C): N 130.104 130.104 128.030 2.074 RESID 9 (C): HA 4.163 4.163 4.079 0.084 RESID 9 (C): C 172.619 172.619 175.089 -2.470 RESID 9 (C): CA 55.588 55.588 57.692 -2.104 RESID 9 (C): CB 26.864 26.864 29.800 -2.936 RESID 9 (C): H 9.235 9.235 8.291 0.944 RESID 10 (S): N 122.600 122.600 122.008 0.592 RESID 10 (S): HA 3.920 3.920 4.237 -0.317 RESID 10 (S): C 172.210 172.210 175.065 -2.855 RESID 10 (S): CA 57.853 57.853 59.032 -1.179 RESID 10 (S): CB 61.820 61.820 62.961 -1.141 RESID 10 (S): H 8.173 8.173 8.101 0.072 RESID 11 (N): N 119.550 119.550 120.156 -0.606 RESID 11 (N): HA 4.360 4.360 4.551 -0.191 RESID 11 (N): CA 52.430 52.430 55.158 -2.728 RESID 11 (N): H 7.450 7.450 7.308 0.142 RESID 12 (G): N 109.300 109.300 102.933 6.367 RESID 12 (G): C 171.806 171.806 173.207 -1.401 RESID 12 (G): CA 41.915 41.915 44.491 -2.576 RESID 12 (G): H 7.096 7.096 7.963 -0.867 RESID 13 (G): N 109.300 109.300 108.966 0.334 RESID 13 (G): C 170.445 170.445 172.806 -2.361 RESID 13 (G): CA 44.272 44.272 45.105 -0.833 RESID 13 (G): H 7.096 7.096 7.405 -0.309 RESID 14 (H): N 113.600 113.600 118.493 -4.893 RESID 14 (H): HA 4.104 4.104 5.065 -0.961 RESID 14 (H): C 171.281 171.281 173.718 -2.437 RESID 14 (H): CA 54.319 54.319 54.751 -0.432 RESID 14 (H): CB 31.792 31.792 33.236 -1.444 RESID 14 (H): H 6.302 6.302 7.061 -0.759 RESID 15 (F): N 120.700 120.700 120.720 -0.020 RESID 15 (F): HA 5.390 5.390 5.382 0.008 RESID 15 (F): C 173.938 173.938 176.010 -2.072 RESID 15 (F): CA 54.273 54.273 56.944 -2.671 RESID 15 (F): CB 37.632 37.632 40.958 -3.326 RESID 15 (F): H 9.298 9.298 9.206 0.092 RESID 16 (L): N 124.700 124.700 125.244 -0.544 RESID 16 (L): HA 4.394 4.394 4.386 0.008 RESID 16 (L): C 171.758 171.758 175.377 -3.619 RESID 16 (L): CA 54.440 54.440 55.209 -0.770 RESID 16 (L): CB 41.301 41.301 42.204 -0.903 RESID 16 (L): H 8.480 8.480 8.405 0.075 RESID 17 (R): N 126.971 126.971 127.810 -0.839 RESID 17 (R): HA 4.715 4.715 5.047 -0.332 RESID 17 (R): C 171.302 171.302 174.750 -3.448 RESID 17 (R): CA 53.301 53.301 54.458 -1.157 RESID 17 (R): CB 32.620 32.620 33.669 -1.048 RESID 17 (R): H 9.339 9.339 8.359 0.980 RESID 18 (I): N 120.966 120.966 125.853 -4.887 RESID 18 (I): HA 4.563 4.563 4.536 0.027 RESID 18 (I): C 173.747 173.747 174.835 -1.088 RESID 18 (I): CA 57.903 57.903 60.449 -2.546 RESID 18 (I): H 6.989 6.989 8.204 -1.215 RESID 19 (L): N 128.097 128.097 128.494 -0.397 RESID 19 (L): CA 51.419 51.419 53.577 -2.158 RESID 19 (L): H 8.940 8.940 8.143 0.797 RESID 20 (P): HA 4.319 4.319 4.346 -0.027 RESID 20 (P): C 173.966 173.966 176.864 -2.898 RESID 20 (P): CA 62.710 62.710 64.723 -2.013 RESID 20 (P): CB 29.518 29.518 31.787 -2.269 RESID 21 (D): N 114.000 114.000 115.147 -1.147 RESID 21 (D): HA 4.513 4.513 4.529 -0.016 RESID 21 (D): C 174.570 174.570 176.533 -1.963 RESID 21 (D): CA 51.361 51.361 54.428 -3.067 RESID 21 (D): CB 37.419 37.419 40.438 -3.019 RESID 21 (D): H 7.415 7.415 8.342 -0.927 RESID 22 (G): N 109.100 109.100 108.810 0.290 RESID 22 (G): C 172.565 172.565 173.436 -0.871 RESID 22 (G): CA 43.166 43.166 44.615 -1.449 RESID 22 (G): H 8.404 8.404 7.689 0.715 RESID 23 (T): N 116.800 116.800 116.350 0.450 RESID 23 (T): HA 4.489 4.489 4.630 -0.141 RESID 23 (T): C 170.170 170.170 172.930 -2.760 RESID 23 (T): CA 61.304 61.304 61.766 -0.461 RESID 23 (T): CB 67.455 67.455 72.003 -4.548 RESID 23 (T): H 7.894 7.894 7.622 0.272 RESID 24 (V): N 123.100 123.100 128.428 -5.328 RESID 24 (V): HA 5.084 5.084 5.041 0.043 RESID 24 (V): C 171.629 171.629 174.872 -3.243 RESID 24 (V): CA 58.203 58.203 61.357 -3.154 RESID 24 (V): CB 31.847 31.847 32.438 -0.591 RESID 24 (V): H 7.792 7.792 8.378 -0.586 RESID 25 (D): N 131.200 131.200 124.620 6.580 RESID 25 (D): HA 4.313 4.313 4.779 -0.466 RESID 25 (D): C 170.281 170.281 174.517 -4.236 RESID 25 (D): CA 50.847 50.847 52.630 -1.783 RESID 25 (D): CB 38.730 38.730 44.366 -5.636 RESID 25 (D): H 8.906 8.906 8.435 0.471 RESID 26 (G): N 102.500 102.500 106.145 -3.645 RESID 26 (G): C 169.975 169.975 173.333 -3.358 RESID 26 (G): CA 42.057 42.057 44.332 -2.275 RESID 26 (G): H 7.891 7.891 8.251 -0.360 RESID 27 (T): N 112.700 112.700 116.751 -4.051 RESID 27 (T): HA 5.189 5.189 4.998 0.191 RESID 27 (T): C 170.554 170.554 175.502 -4.948 RESID 27 (T): CA 56.740 56.740 59.641 -2.901 RESID 27 (T): CB 67.326 67.326 70.856 -3.530 RESID 27 (T): H 8.529 8.529 8.238 0.291 RESID 28 (R): N 127.500 127.500 125.922 1.578 RESID 28 (R): HA 4.691 4.691 4.373 0.318 RESID 28 (R): C 173.450 173.450 176.363 -2.913 RESID 28 (R): CA 54.938 54.938 57.117 -2.179 RESID 28 (R): CB 37.260 37.260 30.598 6.662 RESID 28 (R): H 8.993 8.993 8.756 0.237 RESID 29 (D): N 121.000 121.000 120.576 0.424 RESID 29 (D): HA 4.661 4.661 4.612 0.049 RESID 29 (D): C 172.275 172.275 175.982 -3.707 RESID 29 (D): CA 50.779 50.779 55.015 -4.236 RESID 29 (D): CB 38.511 38.511 41.650 -3.139 RESID 29 (D): H 8.323 8.323 7.691 0.632 RESID 30 (R): N 126.100 126.100 125.370 0.730 RESID 30 (R): HA 3.592 3.592 3.851 -0.259 RESID 30 (R): C 173.454 173.454 177.068 -3.614 RESID 30 (R): CA 54.924 54.924 57.005 -2.081 RESID 30 (R): CB 28.367 28.367 30.812 -2.445 RESID 30 (R): H 8.342 8.342 8.526 -0.184 RESID 31 (S): N 113.600 113.600 115.038 -1.438 RESID 31 (S): HA 4.397 4.397 4.509 -0.112 RESID 31 (S): C 171.758 171.758 173.568 -1.810 RESID 31 (S): CA 55.918 55.918 57.672 -1.754 RESID 31 (S): CB 61.807 61.807 62.313 -0.506 RESID 31 (S): H 8.379 8.379 7.983 0.396 RESID 32 (D): N 125.000 125.000 122.080 2.920 RESID 32 (D): HA 4.276 4.276 4.749 -0.473 RESID 32 (D): C 174.497 174.497 175.945 -1.448 RESID 32 (D): CA 53.116 53.116 52.732 0.384 RESID 32 (D): CB 41.585 41.585 43.188 -1.603 RESID 32 (D): H 7.105 7.105 7.608 -0.503 RESID 33 (Q): N 124.700 124.700 119.839 4.861 RESID 33 (Q): HA 4.061 4.061 4.375 -0.314 RESID 33 (Q): C 174.900 174.900 175.761 -0.861 RESID 33 (Q): CA 55.127 55.127 56.189 -1.062 RESID 33 (Q): CB 26.601 26.601 29.378 -2.776 RESID 33 (Q): H 8.775 8.775 8.634 0.141 RESID 34 (H): N 116.700 116.700 115.782 0.918 RESID 34 (H): HA 4.885 4.885 4.718 0.167 RESID 34 (H): C 172.307 172.307 175.845 -3.538 RESID 34 (H): CA 55.739 55.739 56.591 -0.852 RESID 34 (H): CB 26.065 26.065 30.374 -4.309 RESID 34 (H): H 9.681 9.681 8.390 1.291 RESID 35 (I): N 108.600 108.600 114.808 -6.208 RESID 35 (I): HA 5.114 5.114 4.611 0.503 RESID 35 (I): C 172.249 172.249 175.556 -3.307 RESID 35 (I): CA 58.395 58.395 61.053 -2.658 RESID 35 (I): CB 35.989 35.989 38.896 -2.907 RESID 35 (I): H 6.711 6.711 7.327 -0.616 RESID 36 (Q): N 120.018 120.018 119.872 0.146 RESID 36 (Q): HA 4.261 4.261 4.229 0.032 RESID 36 (Q): C 172.952 172.952 174.818 -1.866 RESID 36 (Q): CA 55.111 55.111 56.731 -1.620 RESID 36 (Q): CB 25.190 25.190 28.755 -3.565 RESID 36 (Q): H 7.178 7.178 7.587 -0.409 RESID 37 (L): N 127.600 127.600 125.303 2.297 RESID 37 (L): HA 5.315 5.315 4.941 0.374 RESID 37 (L): C 172.877 172.877 175.021 -2.144 RESID 37 (L): CA 51.329 51.329 53.623 -2.294 RESID 37 (L): CB 42.165 42.165 45.015 -2.850 RESID 37 (L): H 9.110 9.110 7.907 1.203 RESID 38 (Q): N 120.583 120.583 123.629 -3.046 RESID 38 (Q): HA 4.623 4.623 4.601 0.022 RESID 38 (Q): C 172.676 172.676 174.430 -1.754 RESID 38 (Q): CA 51.810 51.810 54.545 -2.735 RESID 38 (Q): CB 29.259 29.259 29.670 -0.411 RESID 38 (Q): H 9.556 9.556 8.592 0.964 RESID 39 (L): N 131.700 131.700 128.892 2.808 RESID 39 (L): HA 5.506 5.506 5.161 0.345 RESID 39 (L): C 174.601 174.601 176.873 -2.272 RESID 39 (L): CA 53.062 53.062 54.388 -1.326 RESID 39 (L): CB 40.765 40.765 42.826 -2.061 RESID 39 (L): H 8.926 8.926 8.570 0.356 RESID 40 (S): N 115.900 115.900 117.877 -1.977 RESID 40 (S): HA 4.676 4.676 5.059 -0.383 RESID 40 (S): C 170.046 170.046 173.397 -3.351 RESID 40 (S): CA 54.925 54.925 57.058 -2.133 RESID 40 (S): CB 46.694 46.694 65.840 -19.146 RESID 40 (S): H 8.569 8.569 8.155 0.414 RESID 41 (A): N 125.900 125.900 128.491 -2.591 RESID 41 (A): HA 5.016 5.016 5.042 -0.026 RESID 41 (A): C 175.352 175.352 177.449 -2.097 RESID 41 (A): CA 49.309 49.309 50.713 -1.404 RESID 41 (A): CB 27.376 27.376 20.000 7.376 RESID 41 (A): H 8.357 8.357 8.833 -0.476 RESID 42 (E): N 125.400 125.400 123.199 2.201 RESID 42 (E): HA 4.444 4.444 4.437 0.007 RESID 42 (E): C 174.014 174.014 176.928 -2.914 RESID 42 (E): CA 54.611 54.611 57.357 -2.746 RESID 42 (E): CB 28.181 28.181 30.522 -2.341 RESID 42 (E): H 8.485 8.485 9.096 -0.611 RESID 43 (S): N 113.900 113.900 115.124 -1.224 RESID 43 (S): HA 4.516 4.516 4.719 -0.203 RESID 43 (S): C 171.119 171.119 173.776 -2.657 RESID 43 (S): CA 55.014 55.014 57.673 -2.659 RESID 43 (S): CB 61.687 61.687 65.144 -3.457 RESID 43 (S): H 8.020 8.020 7.930 0.090 RESID 44 (V): N 121.100 121.100 122.341 -1.241 RESID 44 (V): HA 3.868 3.868 3.912 -0.044 RESID 44 (V): C 175.533 175.533 176.719 -1.186 RESID 44 (V): CA 62.838 62.838 63.074 -0.236 RESID 44 (V): CB 28.991 28.991 30.368 -1.377 RESID 44 (V): H 8.113 8.113 8.375 -0.262 RESID 45 (G): N 115.545 115.545 116.160 -0.615 RESID 45 (G): C 170.948 170.948 173.357 -2.409 RESID 45 (G): CA 43.553 43.553 44.822 -1.270 RESID 45 (G): H 8.807 8.807 8.075 0.732 RESID 46 (E): N 121.200 121.200 124.019 -2.819 RESID 46 (E): HA 5.442 5.442 4.858 0.584 RESID 46 (E): C 173.583 173.583 175.596 -2.013 RESID 46 (E): CA 52.751 52.751 56.411 -3.660 RESID 46 (E): CB 29.432 29.432 30.640 -1.208 RESID 46 (E): H 7.985 7.985 8.117 -0.132 RESID 47 (V): N 116.400 116.400 119.356 -2.956 RESID 47 (V): HA 5.505 5.505 5.106 0.399 RESID 47 (V): C 172.960 172.960 173.963 -1.003 RESID 47 (V): CA 56.846 56.846 59.947 -3.101 RESID 47 (V): CB 33.714 33.714 35.380 -1.666 RESID 47 (V): H 9.560 9.560 8.627 0.933 RESID 48 (Y): N 117.400 117.400 121.218 -3.818 RESID 48 (Y): HA 5.290 5.290 4.990 0.300 RESID 48 (Y): C 173.423 173.423 175.598 -2.175 RESID 48 (Y): CA 54.331 54.331 57.299 -2.968 RESID 48 (Y): CB 39.296 39.296 41.608 -2.312 RESID 48 (Y): H 8.415 8.415 8.612 -0.197 RESID 49 (I): N 123.100 123.100 124.280 -1.180 RESID 49 (I): HA 4.341 4.341 4.343 -0.002 RESID 49 (I): C 170.853 170.853 174.324 -3.471 RESID 49 (I): CA 59.573 59.573 60.787 -1.214 RESID 49 (I): CB 40.504 40.504 37.109 3.395 RESID 49 (I): H 10.532 10.532 9.303 1.229 RESID 50 (K): N 122.800 122.800 127.052 -4.252 RESID 50 (K): HA 4.991 4.991 4.914 0.077 RESID 50 (K): C 173.759 173.759 175.246 -1.487 RESID 50 (K): CA 51.179 51.179 54.008 -2.829 RESID 50 (K): CB 34.816 34.816 35.553 -0.737 RESID 50 (K): H 9.111 9.111 7.784 1.327 RESID 51 (S): N 117.579 117.579 118.522 -0.943 RESID 51 (S): HA 4.666 4.666 5.007 -0.341 RESID 51 (S): C 175.084 175.084 175.917 -0.833 RESID 51 (S): CA 55.043 55.043 56.787 -1.744 RESID 51 (S): CB 61.065 61.065 64.425 -3.360 RESID 51 (S): H 8.920 8.920 8.154 0.766 RESID 52 (T): N 123.200 123.200 117.989 5.211 RESID 52 (T): HA 3.996 3.996 4.275 -0.279 RESID 52 (T): C 173.566 173.566 175.931 -2.365 RESID 52 (T): CA 62.792 62.792 64.173 -1.381 RESID 52 (T): CB 65.611 65.611 69.178 -3.567 RESID 52 (T): H 8.342 8.342 8.546 -0.204 RESID 53 (E): N 122.000 122.000 121.627 0.373 RESID 53 (E): HA 4.311 4.311 4.216 0.095 RESID 53 (E): C 175.327 175.327 177.976 -2.649 RESID 53 (E): CA 55.889 55.889 58.476 -2.587 RESID 53 (E): CB 28.359 28.359 29.924 -1.565 RESID 53 (E): H 8.312 8.312 8.189 0.123 RESID 54 (T): N 103.100 103.100 112.293 -9.193 RESID 54 (T): HA 4.681 4.681 4.271 0.410 RESID 54 (T): C 173.942 173.942 175.710 -1.768 RESID 54 (T): CA 58.555 58.555 62.751 -4.196 RESID 54 (T): CB 69.030 69.030 69.742 -0.712 RESID 54 (T): H 7.724 7.724 7.783 -0.059 RESID 55 (G): N 110.700 110.700 108.754 1.946 RESID 55 (G): C 170.694 170.694 173.561 -2.867 RESID 55 (G): CA 43.594 43.594 44.670 -1.076 RESID 55 (G): H 7.643 7.643 8.223 -0.580 RESID 56 (Q): N 115.000 115.000 118.592 -3.592 RESID 56 (Q): HA 4.311 4.311 4.596 -0.285 RESID 56 (Q): C 172.141 172.141 175.484 -3.343 RESID 56 (Q): CA 53.898 53.898 54.571 -0.673 RESID 56 (Q): CB 30.456 30.456 31.418 -0.962 RESID 56 (Q): H 7.281 7.281 7.446 -0.165 RESID 57 (Y): N 119.400 119.400 121.221 -1.821 RESID 57 (Y): HA 4.128 4.128 4.722 -0.594 RESID 57 (Y): C 173.320 173.320 175.721 -2.401 RESID 57 (Y): CA 53.356 53.356 58.251 -4.895 RESID 57 (Y): CB 40.466 40.466 39.633 0.833 RESID 57 (Y): H 9.254 9.254 8.545 0.709 RESID 58 (L): N 123.600 123.600 123.735 -0.135 RESID 58 (L): HA 4.128 4.128 4.398 -0.270 RESID 58 (L): C 172.320 172.320 175.453 -3.133 RESID 58 (L): CA 53.256 53.256 55.308 -2.052 RESID 58 (L): CB 40.466 40.466 43.142 -2.676 RESID 58 (L): H 9.126 9.126 8.376 0.750 RESID 59 (A): N 126.947 126.947 127.215 -0.268 RESID 59 (A): HA 5.124 5.124 5.001 0.123 RESID 59 (A): C 172.722 172.722 175.065 -2.343 RESID 59 (A): CA 48.450 48.450 50.234 -1.784 RESID 59 (A): CB 21.261 21.261 22.461 -1.200 RESID 59 (A): H 8.656 8.656 8.212 0.444 RESID 60 (M): N 116.602 116.602 121.196 -4.594 RESID 60 (M): HA 5.527 5.527 5.655 -0.128 RESID 60 (M): C 173.753 173.753 175.083 -1.330 RESID 60 (M): CA 52.251 52.251 54.537 -2.286 RESID 60 (M): CB 35.046 35.046 35.754 -0.708 RESID 60 (M): H 7.521 7.521 8.560 -1.039 RESID 61 (D): N 128.445 128.445 125.320 3.125 RESID 61 (D): HA 5.046 5.046 5.137 -0.091 RESID 61 (D): C 175.800 175.800 177.621 -1.821 RESID 61 (D): CA 51.480 51.480 53.642 -2.162 RESID 61 (D): CB 39.346 39.346 41.624 -2.278 RESID 61 (D): H 9.159 9.159 8.364 0.795 RESID 62 (T): N 107.806 107.806 111.764 -3.958 RESID 62 (T): HA 4.134 4.134 4.322 -0.188 RESID 62 (T): C 172.355 172.355 175.319 -2.964 RESID 62 (T): CA 62.626 62.626 64.942 -2.316 RESID 62 (T): CB 66.955 66.955 69.042 -2.087 RESID 62 (T): H 7.972 7.972 8.466 -0.494 RESID 63 (D): N 119.831 119.831 117.367 2.464 RESID 63 (D): HA 4.964 4.964 4.702 0.262 RESID 63 (D): C 174.438 174.438 176.709 -2.271 RESID 63 (D): CA 51.865 51.865 55.683 -3.818 RESID 63 (D): CB 39.182 39.182 41.762 -2.580 RESID 63 (D): H 8.333 8.333 7.961 0.372 RESID 64 (G): N 109.142 109.142 107.048 2.094 RESID 64 (G): C 171.248 171.248 172.618 -1.370 RESID 64 (G): CA 42.923 42.923 44.735 -1.812 RESID 64 (G): H 8.264 8.264 7.913 0.351 RESID 65 (L): N 123.137 123.137 120.249 2.888 RESID 65 (L): HA 4.529 4.529 4.645 -0.116 RESID 65 (L): C 174.507 174.507 175.801 -1.294 RESID 65 (L): CA 52.224 52.224 53.284 -1.060 RESID 65 (L): CB 40.557 40.557 45.484 -4.927 RESID 65 (L): H 8.636 8.636 7.732 0.904 RESID 66 (L): N 124.493 124.493 123.049 1.444 RESID 66 (L): HA 5.714 5.714 5.243 0.471 RESID 66 (L): C 174.070 174.070 176.601 -2.531 RESID 66 (L): CA 51.635 51.635 54.270 -2.635 RESID 66 (L): CB 40.474 40.474 42.116 -1.642 RESID 66 (L): H 7.431 7.431 8.753 -1.322 RESID 67 (Y): N 120.360 120.360 122.307 -1.947 RESID 67 (Y): HA 5.023 5.023 4.873 0.150 RESID 67 (Y): C 169.640 169.640 173.842 -4.202 RESID 67 (Y): CA 54.076 54.076 55.898 -1.822 RESID 67 (Y): CB 38.903 38.903 40.625 -1.722 RESID 67 (Y): H 9.237 9.237 8.107 1.130 RESID 68 (G): N 105.646 105.646 108.880 -3.234 RESID 68 (G): C 170.551 170.551 173.338 -2.787 RESID 68 (G): CA 41.569 41.569 44.388 -2.818 RESID 68 (G): H 8.928 8.928 8.562 0.366 RESID 69 (S): N 120.100 120.100 119.580 0.520 RESID 69 (S): HA 4.966 4.966 4.857 0.109 RESID 69 (S): C 174.219 174.219 175.307 -1.088 RESID 69 (S): CA 53.737 53.737 57.158 -3.421 RESID 69 (S): CB 63.042 63.042 65.267 -2.225 RESID 69 (S): H 9.608 9.608 8.404 1.204 RESID 70 (Q): N 127.339 127.339 122.467 4.872 RESID 70 (Q): HA 4.286 4.286 4.408 -0.122 RESID 70 (Q): C 173.241 173.241 177.082 -3.841 RESID 70 (Q): CA 56.139 56.139 57.695 -1.556 RESID 70 (Q): CB 27.092 27.092 29.104 -2.012 RESID 70 (Q): H 9.343 9.343 8.801 0.542 RESID 71 (T): N 108.100 108.100 113.477 -5.377 RESID 71 (T): HA 4.780 4.780 4.801 -0.021 RESID 71 (T): CA 55.203 55.203 59.131 -3.928 RESID 71 (T): H 7.532 7.532 8.016 -0.484 RESID 72 (P): HA 4.173 4.173 4.214 -0.041 RESID 72 (P): C 172.920 172.920 175.628 -2.708 RESID 72 (P): CA 60.050 60.050 62.398 -2.348 RESID 72 (P): CB 26.678 26.678 31.672 -4.994 RESID 73 (N): N 119.200 119.200 117.869 1.331 RESID 73 (N): CA 49.994 49.994 51.712 -1.718 RESID 73 (N): H 7.321 7.321 7.587 -0.266 RESID 74 (E): HA 4.130 4.130 3.872 0.258 RESID 74 (E): C 176.352 176.352 177.846 -1.494 RESID 74 (E): CA 57.131 57.131 59.219 -2.088 RESID 74 (E): CB 27.005 27.005 29.110 -2.105 RESID 74 (E): H 9.030 9.030 8.872 0.158 RESID 75 (E): N 119.200 119.200 119.358 -0.158 RESID 75 (E): HA 4.206 4.206 4.104 0.102 RESID 75 (E): C 173.866 173.866 177.367 -3.501 RESID 75 (E): CA 56.343 56.343 57.790 -1.447 RESID 75 (E): CB 26.028 26.028 29.654 -3.626 RESID 75 (E): H 8.574 8.574 8.009 0.565 RESID 76 (C): N 113.800 113.800 116.199 -2.399 RESID 76 (C): HA 5.426 5.426 4.592 0.834 RESID 76 (C): C 170.849 170.849 174.051 -3.202 RESID 76 (C): CA 55.635 55.635 59.902 -4.267 RESID 76 (C): CB 26.036 26.036 28.654 -2.619 RESID 76 (C): H 7.727 7.727 7.432 0.295 RESID 77 (L): N 118.069 118.069 122.325 -4.256 RESID 77 (L): HA 4.555 4.555 3.852 0.703 RESID 77 (L): C 173.882 173.882 174.704 -0.822 RESID 77 (L): CA 51.793 51.793 54.798 -3.005 RESID 77 (L): CB 42.123 42.123 41.618 0.505 RESID 77 (L): H 6.241 6.241 6.930 -0.689 RESID 78 (F): N 122.377 122.377 122.158 0.219 RESID 78 (F): HA 5.169 5.169 5.219 -0.050 RESID 78 (F): C 171.853 171.853 174.903 -3.050 RESID 78 (F): CA 54.917 54.917 56.265 -1.348 RESID 78 (F): CB 40.597 40.597 42.997 -2.400 RESID 78 (F): H 9.067 9.067 8.279 0.788 RESID 79 (L): N 122.126 122.126 121.996 0.130 RESID 79 (L): HA 4.686 4.686 4.787 -0.101 RESID 79 (L): C 173.055 173.055 176.146 -3.091 RESID 79 (L): CA 51.232 51.232 54.028 -2.796 RESID 79 (L): CB 38.511 38.511 42.888 -4.377 RESID 79 (L): H 9.958 9.958 9.211 0.747 RESID 80 (E): N 126.300 126.300 126.180 0.120 RESID 80 (E): HA 4.832 4.832 4.751 0.081 RESID 80 (E): C 173.355 173.355 175.715 -2.360 RESID 80 (E): CA 52.558 52.558 55.871 -3.313 RESID 80 (E): CB 30.892 30.892 31.149 -0.257 RESID 80 (E): H 8.347 8.347 8.454 -0.107 RESID 81 (R): N 129.522 129.522 125.382 4.140 RESID 81 (R): HA 4.659 4.659 4.747 -0.088 RESID 81 (R): C 172.258 172.258 174.390 -2.132 RESID 81 (R): CA 52.288 52.288 53.658 -1.370 RESID 81 (R): CB 38.588 38.588 33.634 4.954 RESID 81 (R): H 8.840 8.840 8.233 0.607 RESID 82 (L): N 125.700 125.700 125.546 0.154 RESID 82 (L): HA 4.875 4.875 4.895 -0.020 RESID 82 (L): C 174.567 174.567 176.626 -2.059 RESID 82 (L): CA 52.631 52.631 54.241 -1.610 RESID 82 (L): CB 40.304 40.304 42.604 -2.300 RESID 82 (L): H 8.347 8.347 8.675 -0.328 RESID 83 (E): N 116.100 116.100 127.365 -11.265 RESID 83 (E): HA 4.974 4.974 4.524 0.450 RESID 83 (E): C 174.885 174.885 175.994 -1.109 RESID 83 (E): CA 51.723 51.723 56.087 -4.364 RESID 83 (E): CB 33.703 33.703 31.052 2.651 RESID 83 (E): H 7.204 7.204 8.382 -1.178 RESID 84 (E): N 120.300 120.300 123.603 -3.303 RESID 84 (E): HA 4.112 4.112 4.042 0.070 RESID 84 (E): C 174.261 174.261 175.641 -1.380 RESID 84 (E): CA 55.553 55.553 57.508 -1.955 RESID 84 (E): CB 27.117 27.117 28.264 -1.147 RESID 84 (E): H 8.626 8.626 9.210 -0.584 RESID 85 (N): N 114.800 114.800 113.256 1.544 RESID 85 (N): HA 4.343 4.343 4.390 -0.047 RESID 85 (N): C 172.203 172.203 174.278 -2.075 RESID 85 (N): CA 51.788 51.788 54.635 -2.846 RESID 85 (N): CB 35.301 35.301 37.694 -2.393 RESID 85 (N): H 8.429 8.429 8.664 -0.235 RESID 86 (H): N 108.737 108.737 115.804 -7.067 RESID 86 (H): HA 4.260 4.260 4.531 -0.271 RESID 86 (H): C 171.039 171.039 174.463 -3.424 RESID 86 (H): CA 55.255 55.255 57.280 -2.025 RESID 86 (H): CB 24.858 24.858 31.658 -6.800 RESID 86 (H): H 8.081 8.081 7.734 0.347 RESID 87 (Y): N 117.738 117.738 118.283 -0.545 RESID 87 (Y): HA 4.836 4.836 4.777 0.059 RESID 87 (Y): C 171.983 171.983 175.429 -3.446 RESID 87 (Y): CA 56.163 56.163 58.649 -2.486 RESID 87 (Y): CB 38.643 38.643 39.204 -0.561 RESID 87 (Y): H 7.632 7.632 7.751 -0.119 RESID 88 (N): N 118.891 118.891 118.466 0.425 RESID 88 (N): HA 5.837 5.837 5.408 0.429 RESID 88 (N): C 172.471 172.471 174.883 -2.412 RESID 88 (N): CA 50.063 50.063 52.360 -2.297 RESID 88 (N): CB 40.242 40.242 40.881 -0.639 RESID 88 (N): H 9.840 9.840 8.698 1.142 RESID 89 (T): N 108.521 108.521 114.262 -5.741 RESID 89 (T): HA 5.127 5.127 4.982 0.145 RESID 89 (T): C 170.548 170.548 173.115 -2.567 RESID 89 (T): CA 57.357 57.357 60.142 -2.785 RESID 89 (T): CB 70.868 70.868 72.237 -1.369 RESID 89 (T): H 8.380 8.380 8.730 -0.350 RESID 90 (Y): N 119.000 119.000 121.261 -2.261 RESID 90 (Y): HA 5.472 5.472 5.242 0.230 RESID 90 (Y): C 172.442 172.442 174.726 -2.284 RESID 90 (Y): CA 55.106 55.106 56.610 -1.504 RESID 90 (Y): CB 39.047 39.047 40.730 -1.683 RESID 90 (Y): H 10.247 10.247 8.965 1.282 RESID 91 (I): N 122.546 122.546 122.796 -0.250 RESID 91 (I): HA 4.673 4.673 4.291 0.382 RESID 91 (I): C 172.924 172.924 175.679 -2.755 RESID 91 (I): CA 56.346 56.346 59.805 -3.459 RESID 91 (I): CB 36.627 36.627 40.422 -3.795 RESID 91 (I): H 8.781 8.781 8.583 0.198 RESID 92 (S): N 120.200 120.200 122.378 -2.178 RESID 92 (S): HA 4.016 4.016 4.102 -0.086 RESID 92 (S): C 172.863 172.863 174.277 -1.414 RESID 92 (S): CA 55.781 55.781 58.871 -3.090 RESID 92 (S): CB 62.382 62.382 64.187 -1.805 RESID 92 (S): H 8.191 8.191 8.254 -0.063 RESID 93 (K): N 130.618 130.618 125.771 4.847 RESID 93 (K): HA 3.779 3.779 3.944 -0.165 RESID 93 (K): C 176.938 176.938 178.957 -2.019 RESID 93 (K): CA 57.942 57.942 59.173 -1.231 RESID 93 (K): CB 30.889 30.889 32.510 -1.621 RESID 93 (K): H 7.993 7.993 8.285 -0.292 RESID 94 (K): N 120.044 120.044 116.709 3.335 RESID 94 (K): HA 3.851 3.851 3.994 -0.143 RESID 94 (K): C 174.491 174.491 177.375 -2.884 RESID 94 (K): CA 55.868 55.868 57.099 -1.231 RESID 94 (K): CB 30.329 30.329 32.362 -2.033 RESID 94 (K): H 8.616 8.616 7.747 0.869 RESID 95 (H): N 114.486 114.486 118.506 -4.020 RESID 95 (H): HA 4.604 4.604 4.664 -0.060 RESID 95 (H): C 173.734 173.734 173.677 0.057 RESID 95 (H): CA 51.180 51.180 54.587 -3.407 RESID 95 (H): CB 26.844 26.844 28.195 -1.351 RESID 95 (H): H 7.249 7.249 7.520 -0.271 RESID 96 (A): N 125.204 125.204 123.759 1.445 RESID 96 (A): HA 4.131 4.131 4.370 -0.239 RESID 96 (A): C 178.508 178.508 178.447 0.061 RESID 96 (A): CA 53.758 53.758 53.633 0.125 RESID 96 (A): CB 16.578 16.578 19.889 -3.311 RESID 96 (A): H 7.104 7.104 7.492 -0.388 RESID 97 (E): N 118.007 118.007 118.893 -0.886 RESID 97 (E): HA 4.063 4.063 4.095 -0.032 RESID 97 (E): C 174.813 174.813 177.622 -2.809 RESID 97 (E): CA 56.153 56.153 58.534 -2.381 RESID 97 (E): CB 26.241 26.241 28.784 -2.543 RESID 97 (E): H 8.857 8.857 8.695 0.162 RESID 98 (K): N 116.241 116.241 117.244 -1.003 RESID 98 (K): HA 4.280 4.280 4.464 -0.184 RESID 98 (K): C 173.361 173.361 175.282 -1.921 RESID 98 (K): CA 52.852 52.852 55.982 -3.130 RESID 98 (K): CB 29.959 29.959 32.630 -2.671 RESID 98 (K): H 7.196 7.196 7.927 -0.731 RESID 99 (N): N 113.000 113.000 115.998 -2.998 RESID 99 (N): HA 3.772 3.772 4.624 -0.852 RESID 99 (N): C 170.506 170.506 174.732 -4.226 RESID 99 (N): CA 52.240 52.240 54.265 -2.025 RESID 99 (N): CB 35.289 35.289 37.504 -2.215 RESID 99 (N): H 7.842 7.842 7.566 0.276 RESID 100 (W): N 116.000 116.000 121.879 -5.879 RESID 100 (W): HA 4.816 4.816 5.095 -0.279 RESID 100 (W): C 171.701 171.701 175.686 -3.985 RESID 100 (W): CA 53.179 53.179 54.420 -1.241 RESID 100 (W): CB 28.228 28.228 28.249 -0.021 RESID 100 (W): H 6.369 6.369 8.024 -1.655 RESID 101 (F): N 124.185 124.185 121.154 3.031 RESID 101 (F): HA 5.373 5.373 5.148 0.225 RESID 101 (F): C 175.044 175.044 176.933 -1.889 RESID 101 (F): CA 55.472 55.472 57.482 -2.010 RESID 101 (F): CB 39.220 39.220 40.537 -1.317 RESID 101 (F): H 8.026 8.026 8.267 -0.241 RESID 102 (V): N 120.282 120.282 121.113 -0.831 RESID 102 (V): HA 3.939 3.939 4.214 -0.275 RESID 102 (V): C 174.220 174.220 175.340 -1.120 RESID 102 (V): CA 60.975 60.975 62.282 -1.307 RESID 102 (V): CB 30.243 30.243 32.093 -1.850 RESID 102 (V): H 8.499 8.499 8.325 0.174 RESID 103 (G): N 114.668 114.668 114.479 0.189 RESID 103 (G): C 169.388 169.388 172.146 -2.758 RESID 103 (G): CA 43.802 43.802 44.258 -0.456 RESID 103 (G): H 8.996 8.996 8.193 0.803 RESID 104 (L): N 119.100 119.100 119.339 -0.239 RESID 104 (L): HA 4.959 4.959 5.158 -0.199 RESID 104 (L): C 174.252 174.252 176.646 -2.394 RESID 104 (L): CA 51.207 51.207 53.545 -2.338 RESID 104 (L): CB 43.579 43.579 46.498 -2.918 RESID 104 (L): H 8.118 8.118 7.742 0.376 RESID 105 (K): N 118.900 118.900 122.060 -3.160 RESID 105 (K): HA 4.215 4.215 4.197 0.018 RESID 105 (K): C 176.404 176.404 177.048 -0.644 RESID 105 (K): CA 54.035 54.035 56.371 -2.336 RESID 105 (K): H 8.847 8.847 8.391 0.456 RESID 106 (K): N 122.172 122.172 119.411 2.761 RESID 106 (K): HA 3.624 3.624 3.956 -0.332 RESID 106 (K): C 174.499 174.499 178.463 -3.964 RESID 106 (K): CA 57.672 57.672 59.527 -1.855 RESID 106 (K): CB 29.780 29.780 32.283 -2.503 RESID 106 (K): H 8.980 8.980 8.527 0.453 RESID 107 (N): N 112.743 112.743 115.731 -2.988 RESID 107 (N): HA 4.678 4.678 4.587 0.091 RESID 107 (N): C 174.511 174.511 175.563 -1.052 RESID 107 (N): CA 49.523 49.523 54.119 -4.596 RESID 107 (N): CB 35.121 35.121 38.324 -3.203 RESID 107 (N): H 7.352 7.352 8.174 -0.822 RESID 108 (G): N 109.900 109.900 105.997 3.903 RESID 108 (G): C 169.305 169.305 173.312 -4.007 RESID 108 (G): CA 42.207 42.207 44.292 -2.085 RESID 108 (G): H 7.656 7.656 7.916 -0.260 RESID 109 (S): N 112.357 112.357 114.186 -1.829 RESID 109 (S): HA 4.755 4.755 4.803 -0.048 RESID 109 (S): C 171.244 171.244 173.967 -2.723 RESID 109 (S): CA 55.139 55.139 56.406 -1.267 RESID 109 (S): CB 62.749 62.749 66.990 -4.241 RESID 109 (S): H 7.280 7.280 7.532 -0.252 RESID 110 (C): N 119.883 119.883 120.990 -1.107 RESID 110 (C): HA 4.296 4.296 4.453 -0.157 RESID 110 (C): C 172.131 172.131 174.924 -2.793 RESID 110 (C): CA 57.858 57.858 58.675 -0.817 RESID 110 (C): CB 37.322 37.322 28.736 8.586 RESID 110 (C): H 9.070 9.070 8.689 0.381 RESID 111 (K): N 128.642 128.642 124.069 4.573 RESID 111 (K): HA 4.380 4.380 4.321 0.059 RESID 111 (K): C 172.265 172.265 176.554 -4.289 RESID 111 (K): CA 52.117 52.117 55.299 -3.182 RESID 111 (K): CB 30.980 30.980 33.283 -2.303 RESID 111 (K): H 8.095 8.095 8.072 0.023 RESID 112 (R): N 124.700 124.700 121.611 3.089 RESID 112 (R): HA 4.252 4.252 4.499 -0.247 RESID 112 (R): C 175.240 175.240 178.027 -2.787 RESID 112 (R): CA 54.295 54.295 55.999 -1.704 RESID 112 (R): CB 28.927 28.927 31.494 -2.567 RESID 112 (R): H 8.566 8.566 8.383 0.183 RESID 113 (G): N 106.636 106.636 109.973 -3.337 RESID 113 (G): C 169.610 169.610 173.409 -3.799 RESID 113 (G): CA 44.552 44.552 46.212 -1.660 RESID 113 (G): H 9.408 9.408 7.952 1.456 RESID 114 (P): HA 4.321 4.321 4.159 0.162 RESID 114 (P): C 174.543 174.543 177.953 -3.410 RESID 114 (P): CA 62.529 62.529 64.277 -1.748 RESID 115 (R): N 114.500 114.500 115.256 -0.756 RESID 115 (R): HA 4.508 4.508 4.213 0.295 RESID 115 (R): C 174.680 174.680 176.578 -1.898 RESID 115 (R): CA 52.011 52.011 57.112 -5.101 RESID 115 (R): CB 27.143 27.143 30.151 -3.008 RESID 115 (R): H 8.067 8.067 8.145 -0.078 RESID 116 (T): N 111.716 111.716 111.034 0.682 RESID 116 (T): HA 5.198 5.198 4.463 0.735 RESID 116 (T): C 172.573 172.573 173.993 -1.420 RESID 116 (T): CA 58.712 58.712 61.712 -3.000 RESID 116 (T): CB 70.086 70.086 70.253 -0.167 RESID 116 (T): H 7.643 7.643 7.377 0.266 RESID 117 (H): N 112.914 112.914 120.898 -7.984 RESID 117 (H): HA 4.868 4.868 4.710 0.158 RESID 117 (H): C 170.344 170.344 172.685 -2.341 RESID 117 (H): CA 53.291 53.291 54.838 -1.547 RESID 117 (H): CB 29.133 29.133 30.563 -1.430 RESID 117 (H): H 7.091 7.091 7.588 -0.497 RESID 118 (Y): N 123.051 123.051 119.248 3.803 RESID 118 (Y): HA 3.897 3.897 4.148 -0.251 RESID 118 (Y): C 174.446 174.446 177.454 -3.008 RESID 118 (Y): CA 58.801 58.801 60.132 -1.331 RESID 118 (Y): CB 29.959 29.959 38.598 -8.639 RESID 118 (Y): H 9.020 9.020 8.608 0.412 RESID 119 (G): N 116.885 116.885 110.445 6.440 RESID 119 (G): C 172.439 172.439 173.426 -0.987 RESID 119 (G): CA 42.599 42.599 44.991 -2.392 RESID 119 (G): H 7.999 7.999 8.548 -0.549 RESID 120 (Q): N 118.266 118.266 117.298 0.968 RESID 120 (Q): HA 4.262 4.262 4.397 -0.135 RESID 120 (Q): C 174.995 174.995 175.184 -0.189 RESID 120 (Q): CA 52.617 52.617 53.898 -1.281 RESID 120 (Q): CB 27.324 27.324 31.358 -4.034 RESID 120 (Q): H 7.003 7.003 7.728 -0.725 RESID 121 (K): N 121.222 121.222 120.936 0.286 RESID 121 (K): HA 3.809 3.809 4.073 -0.264 RESID 121 (K): C 172.702 172.702 178.366 -5.664 RESID 121 (K): CA 56.243 56.243 58.315 -2.072 RESID 121 (K): CB 29.598 29.598 32.545 -2.947 RESID 121 (K): H 8.477 8.477 8.504 -0.027 RESID 122 (A): N 116.019 116.019 122.272 -6.253 RESID 122 (A): HA 3.947 3.947 3.922 0.025 RESID 122 (A): C 172.756 172.756 179.306 -6.550 RESID 122 (A): CA 52.338 52.338 54.575 -2.237 RESID 122 (A): CB 18.675 18.675 18.291 0.384 RESID 122 (A): H 7.526 7.526 7.857 -0.331 RESID 123 (I): N 101.200 101.200 111.231 -10.031 RESID 123 (I): HA 5.184 5.184 4.389 0.795 RESID 123 (I): C 172.790 172.790 174.927 -2.137 RESID 123 (I): CA 57.297 57.297 61.689 -4.392 RESID 123 (I): CB 35.425 35.425 37.747 -2.322 RESID 123 (I): H 5.794 5.794 7.602 -1.808 RESID 124 (L): N 121.554 121.554 120.580 0.974 RESID 124 (L): HA 4.597 4.597 4.345 0.252 RESID 124 (L): C 173.411 173.411 175.641 -2.230 RESID 124 (L): CA 51.686 51.686 54.948 -3.262 RESID 124 (L): CB 39.622 39.622 41.916 -2.294 RESID 124 (L): H 6.716 6.716 6.891 -0.175 RESID 125 (F): N 121.900 121.900 119.772 2.128 RESID 125 (F): HA 5.612 5.612 5.336 0.276 RESID 125 (F): C 172.768 172.768 174.762 -1.994 RESID 125 (F): CA 54.604 54.604 56.713 -2.109 RESID 125 (F): CB 41.692 41.692 44.231 -2.539 RESID 125 (F): H 9.226 9.226 8.116 1.110 RESID 126 (L): N 125.427 125.427 120.966 4.461 RESID 126 (L): CA 48.875 48.875 52.377 -3.502 RESID 126 (L): H 9.932 9.932 8.673 1.259 RESID 127 (P): HA 5.587 5.587 4.590 0.997 RESID 127 (P): C 174.541 174.541 176.150 -1.609 RESID 127 (P): CA 58.907 58.907 62.480 -3.573 RESID 127 (P): CB 28.730 28.730 31.398 -2.668 RESID 128 (L): N 129.196 129.196 126.379 2.817 RESID 128 (L): C 175.960 175.960 175.183 0.777 RESID 128 (L): CA 49.523 49.523 51.744 -2.221 RESID 128 (L): H 9.674 9.674 8.151 1.523 RESID 129 (P): HA 4.710 4.710 4.679 0.031 RESID 129 (P): C 174.414 174.414 176.827 -2.413 RESID 129 (P): CA 60.043 60.043 62.139 -2.096 RESID 129 (P): CB 29.800 29.800 32.525 -2.725 N HA C CA CB H RESID 3 (K): 11.272 -0.033 ----- -1.687 ----- 0.430 RESID 4 (P): ----- 0.374 -3.511 -2.092 -1.427 ----- RESID 5 (K): -0.437 -0.115 -4.009 -2.626 -1.916 1.344 RESID 6 (L): -5.343 0.202 -1.858 -3.513 -2.228 0.216 RESID 7 (L): -0.256 0.567 -3.592 -0.831 ----- 1.455 RESID 8 (Y): -2.212 -0.106 -3.542 -1.911 -1.673 0.127 RESID 9 (C): 2.074 0.084 -2.470 -2.104 -2.936 0.944 RESID 10 (S): 0.592 -0.317 -2.855 -1.179 -1.141 0.072 RESID 11 (N): -0.606 -0.191 ----- -2.728 ----- 0.142 RESID 12 (G): 6.367 ----- -1.401 -2.576 ----- -0.867 RESID 13 (G): 0.334 ----- -2.361 -0.833 ----- -0.309 RESID 14 (H): -4.893 -0.961 -2.437 -0.432 -1.444 -0.759 RESID 15 (F): -0.020 0.008 -2.072 -2.671 -3.326 0.092 RESID 16 (L): -0.544 0.008 -3.619 -0.770 -0.903 0.075 RESID 17 (R): -0.839 -0.332 -3.448 -1.157 -1.048 0.980 RESID 18 (I): -4.887 0.027 -1.088 -2.546 ----- -1.215 RESID 19 (L): -0.397 ----- ----- -2.158 ----- 0.797 RESID 20 (P): ----- -0.027 -2.898 -2.013 -2.269 ----- RESID 21 (D): -1.147 -0.016 -1.963 -3.067 -3.019 -0.927 RESID 22 (G): 0.290 ----- -0.871 -1.449 ----- 0.715 RESID 23 (T): 0.450 -0.141 -2.760 -0.461 -4.548 0.272 RESID 24 (V): -5.328 0.043 -3.243 -3.154 -0.591 -0.586 RESID 25 (D): 6.580 -0.466 -4.236 -1.783 -5.636 0.471 RESID 26 (G): -3.645 ----- -3.358 -2.275 ----- -0.360 RESID 27 (T): -4.051 0.191 -4.948 -2.901 -3.530 0.291 RESID 28 (R): 1.578 0.318 -2.913 -2.179 6.662 0.237 RESID 29 (D): 0.424 0.049 -3.707 -4.236 -3.139 0.632 RESID 30 (R): 0.730 -0.259 -3.614 -2.081 -2.445 -0.184 RESID 31 (S): -1.438 -0.112 -1.810 -1.754 -0.506 0.396 RESID 32 (D): 2.920 -0.473 -1.448 0.384 -1.603 -0.503 RESID 33 (Q): 4.861 -0.314 -0.861 -1.062 -2.776 0.141 RESID 34 (H): 0.918 0.167 -3.538 -0.852 -4.309 1.291 RESID 35 (I): -6.208 0.503 -3.307 -2.658 -2.907 -0.616 RESID 36 (Q): 0.146 0.032 -1.866 -1.620 -3.565 -0.409 RESID 37 (L): 2.297 0.374 -2.144 -2.294 -2.850 1.203 RESID 38 (Q): -3.046 0.022 -1.754 -2.735 -0.411 0.964 RESID 39 (L): 2.808 0.345 -2.272 -1.326 -2.061 0.356 RESID 40 (S): -1.977 -0.383 -3.351 -2.133 -19.146 0.414 RESID 41 (A): -2.591 -0.026 -2.097 -1.404 7.376 -0.476 RESID 42 (E): 2.201 0.007 -2.914 -2.746 -2.341 -0.611 RESID 43 (S): -1.224 -0.203 -2.657 -2.659 -3.457 0.090 RESID 44 (V): -1.241 -0.044 -1.186 -0.236 -1.377 -0.262 RESID 45 (G): -0.615 ----- -2.409 -1.270 ----- 0.732 RESID 46 (E): -2.819 0.584 -2.013 -3.660 -1.208 -0.132 RESID 47 (V): -2.956 0.399 -1.003 -3.101 -1.666 0.933 RESID 48 (Y): -3.818 0.300 -2.175 -2.968 -2.312 -0.197 RESID 49 (I): -1.180 -0.002 -3.471 -1.214 3.395 1.229 RESID 50 (K): -4.252 0.077 -1.487 -2.829 -0.737 1.327 RESID 51 (S): -0.943 -0.341 -0.833 -1.744 -3.360 0.766 RESID 52 (T): 5.211 -0.279 -2.365 -1.381 -3.567 -0.204 RESID 53 (E): 0.373 0.095 -2.649 -2.587 -1.565 0.123 RESID 54 (T): -9.193 0.410 -1.768 -4.196 -0.712 -0.059 RESID 55 (G): 1.946 ----- -2.867 -1.076 ----- -0.580 RESID 56 (Q): -3.592 -0.285 -3.343 -0.673 -0.962 -0.165 RESID 57 (Y): -1.821 -0.594 -2.401 -4.895 0.833 0.709 RESID 58 (L): -0.135 -0.270 -3.133 -2.052 -2.676 0.750 RESID 59 (A): -0.268 0.123 -2.343 -1.784 -1.200 0.444 RESID 60 (M): -4.594 -0.128 -1.330 -2.286 -0.708 -1.039 RESID 61 (D): 3.125 -0.091 -1.821 -2.162 -2.278 0.795 RESID 62 (T): -3.958 -0.188 -2.964 -2.316 -2.087 -0.494 RESID 63 (D): 2.464 0.262 -2.271 -3.818 -2.580 0.372 RESID 64 (G): 2.094 ----- -1.370 -1.812 ----- 0.351 RESID 65 (L): 2.888 -0.116 -1.294 -1.060 -4.927 0.904 RESID 66 (L): 1.444 0.471 -2.531 -2.635 -1.642 -1.322 RESID 67 (Y): -1.947 0.150 -4.202 -1.822 -1.722 1.130 RESID 68 (G): -3.234 ----- -2.787 -2.818 ----- 0.366 RESID 69 (S): 0.520 0.109 -1.088 -3.421 -2.225 1.204 RESID 70 (Q): 4.872 -0.122 -3.841 -1.556 -2.012 0.542 RESID 71 (T): -5.377 -0.021 ----- -3.928 ----- -0.484 RESID 72 (P): ----- -0.041 -2.708 -2.348 -4.994 ----- RESID 73 (N): 1.331 ----- ----- -1.718 ----- -0.266 RESID 74 (E): ----- 0.258 -1.494 -2.088 -2.105 0.158 RESID 75 (E): -0.158 0.102 -3.501 -1.447 -3.626 0.565 RESID 76 (C): -2.399 0.834 -3.202 -4.267 -2.619 0.295 RESID 77 (L): -4.256 0.703 -0.822 -3.005 0.505 -0.689 RESID 78 (F): 0.219 -0.050 -3.050 -1.348 -2.400 0.788 RESID 79 (L): 0.130 -0.101 -3.091 -2.796 -4.377 0.747 RESID 80 (E): 0.120 0.081 -2.360 -3.313 -0.257 -0.107 RESID 81 (R): 4.140 -0.088 -2.132 -1.370 4.954 0.607 RESID 82 (L): 0.154 -0.020 -2.059 -1.610 -2.300 -0.328 RESID 83 (E): -11.265 0.450 -1.109 -4.364 2.651 -1.178 RESID 84 (E): -3.303 0.070 -1.380 -1.955 -1.147 -0.584 RESID 85 (N): 1.544 -0.047 -2.075 -2.846 -2.393 -0.235 RESID 86 (H): -7.067 -0.271 -3.424 -2.025 -6.800 0.347 RESID 87 (Y): -0.545 0.059 -3.446 -2.486 -0.561 -0.119 RESID 88 (N): 0.425 0.429 -2.412 -2.297 -0.639 1.142 RESID 89 (T): -5.741 0.145 -2.567 -2.785 -1.369 -0.350 RESID 90 (Y): -2.261 0.230 -2.284 -1.504 -1.683 1.282 RESID 91 (I): -0.250 0.382 -2.755 -3.459 -3.795 0.198 RESID 92 (S): -2.178 -0.086 -1.414 -3.090 -1.805 -0.063 RESID 93 (K): 4.847 -0.165 -2.019 -1.231 -1.621 -0.292 RESID 94 (K): 3.335 -0.143 -2.884 -1.231 -2.033 0.869 RESID 95 (H): -4.020 -0.060 0.057 -3.407 -1.351 -0.271 RESID 96 (A): 1.445 -0.239 0.061 0.125 -3.311 -0.388 RESID 97 (E): -0.886 -0.032 -2.809 -2.381 -2.543 0.162 RESID 98 (K): -1.003 -0.184 -1.921 -3.130 -2.671 -0.731 RESID 99 (N): -2.998 -0.852 -4.226 -2.025 -2.215 0.276 RESID 100 (W): -5.879 -0.279 -3.985 -1.241 -0.021 -1.655 RESID 101 (F): 3.031 0.225 -1.889 -2.010 -1.317 -0.241 RESID 102 (V): -0.831 -0.275 -1.120 -1.307 -1.850 0.174 RESID 103 (G): 0.189 ----- -2.758 -0.456 ----- 0.803 RESID 104 (L): -0.239 -0.199 -2.394 -2.338 -2.918 0.376 RESID 105 (K): -3.160 0.018 -0.644 -2.336 ----- 0.456 RESID 106 (K): 2.761 -0.332 -3.964 -1.855 -2.503 0.453 RESID 107 (N): -2.988 0.091 -1.052 -4.596 -3.203 -0.822 RESID 108 (G): 3.903 ----- -4.007 -2.085 ----- -0.260 RESID 109 (S): -1.829 -0.048 -2.723 -1.267 -4.241 -0.252 RESID 110 (C): -1.107 -0.157 -2.793 -0.817 8.586 0.381 RESID 111 (K): 4.573 0.059 -4.289 -3.182 -2.303 0.023 RESID 112 (R): 3.089 -0.247 -2.787 -1.704 -2.567 0.183 RESID 113 (G): -3.337 ----- -3.799 -1.660 ----- 1.456 RESID 114 (P): ----- 0.162 -3.410 -1.748 ----- ----- RESID 115 (R): -0.756 0.295 -1.898 -5.101 -3.008 -0.078 RESID 116 (T): 0.682 0.735 -1.420 -3.000 -0.167 0.266 RESID 117 (H): -7.984 0.158 -2.341 -1.547 -1.430 -0.497 RESID 118 (Y): 3.803 -0.251 -3.008 -1.331 -8.639 0.412 RESID 119 (G): 6.440 ----- -0.987 -2.392 ----- -0.549 RESID 120 (Q): 0.968 -0.135 -0.189 -1.281 -4.034 -0.725 RESID 121 (K): 0.286 -0.264 -5.664 -2.072 -2.947 -0.027 RESID 122 (A): -6.253 0.025 -6.550 -2.237 0.384 -0.331 RESID 123 (I): -10.031 0.795 -2.137 -4.392 -2.322 -1.808 RESID 124 (L): 0.974 0.252 -2.230 -3.262 -2.294 -0.175 RESID 125 (F): 2.128 0.276 -1.994 -2.109 -2.539 1.110 RESID 126 (L): 4.461 ----- ----- -3.502 ----- 1.259 RESID 127 (P): ----- 0.997 -1.609 -3.573 -2.668 ----- RESID 128 (L): 2.817 ----- 0.777 -2.221 ----- 1.523 RESID 129 (P): ----- 0.031 -2.413 -2.096 -2.725 ----- DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 121 Average Difference: 0.557 +/- 3.566 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 133 Average Difference: -0.029 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 2.711 ppm Count: 122 Average Difference: 2.463 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 2.472 ppm Count: 128 Average Difference: 2.228 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 3.533 ppm Count: 104 Average Difference: 1.997 +/- 2.929 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 122 Average Difference: -0.140 +/- 0.690 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.405 -1.405 RESID 2 (K): HA 4.270 4.270 4.488 -0.218 RESID 2 (K): C 174.300 174.300 176.200 -1.900 RESID 2 (K): CA 51.913 51.913 56.127 -4.214 RESID 2 (K): H 7.955 7.955 8.279 -0.324 RESID 3 (K): N 131.140 131.140 121.976 9.164 RESID 3 (K): HA 4.600 4.600 4.587 0.013 RESID 3 (K): CA 51.900 51.900 54.185 -2.285 RESID 3 (K): H 8.060 8.060 7.880 0.180 RESID 4 (P): HA 4.716 4.716 4.357 0.359 RESID 4 (P): C 172.359 172.359 175.950 -3.591 RESID 4 (P): CA 60.687 60.687 62.714 -2.027 RESID 4 (P): CB 30.627 30.627 32.222 -1.595 RESID 5 (K): N 119.100 119.100 119.681 -0.581 RESID 5 (K): HA 5.062 5.062 4.993 0.069 RESID 5 (K): C 171.776 171.776 175.683 -3.907 RESID 5 (K): CA 51.445 51.445 54.349 -2.905 RESID 5 (K): CB 34.945 34.945 37.108 -2.163 RESID 5 (K): H 9.357 9.357 7.992 1.365 RESID 6 (L): N 117.400 117.400 123.114 -5.714 RESID 6 (L): HA 4.984 4.984 4.785 0.199 RESID 6 (L): C 174.676 174.676 176.530 -1.854 RESID 6 (L): CA 50.259 50.259 53.806 -3.547 RESID 6 (L): CB 41.472 41.472 43.428 -1.956 RESID 6 (L): H 8.944 8.944 8.803 0.141 RESID 7 (L): N 125.000 125.000 125.084 -0.084 RESID 7 (L): HA 5.083 5.083 4.603 0.480 RESID 7 (L): C 172.290 172.290 175.691 -3.401 RESID 7 (L): CA 53.596 53.596 54.076 -0.480 RESID 7 (L): H 10.297 10.297 8.837 1.460 RESID 8 (Y): N 125.000 125.000 126.630 -1.630 RESID 8 (Y): HA 4.592 4.592 4.480 0.112 RESID 8 (Y): C 171.270 171.270 174.786 -3.516 RESID 8 (Y): CA 54.761 54.761 57.430 -2.669 RESID 8 (Y): CB 37.988 37.988 40.765 -2.777 RESID 8 (Y): H 8.483 8.483 8.264 0.219 RESID 9 (C): N 130.104 130.104 125.705 4.399 RESID 9 (C): HA 4.163 4.163 4.604 -0.441 RESID 9 (C): C 172.619 172.619 175.428 -2.809 RESID 9 (C): CA 55.588 55.588 56.125 -0.537 RESID 9 (C): CB 26.864 26.864 29.627 -2.763 RESID 9 (C): H 9.235 9.235 7.627 1.608 RESID 10 (S): N 122.600 122.600 123.119 -0.519 RESID 10 (S): HA 3.920 3.920 4.352 -0.432 RESID 10 (S): C 172.210 172.210 175.313 -3.103 RESID 10 (S): CA 57.853 57.853 59.764 -1.911 RESID 10 (S): CB 61.820 61.820 63.228 -1.409 RESID 10 (S): H 8.173 8.173 8.547 -0.374 RESID 11 (N): N 119.550 119.550 119.250 0.300 RESID 11 (N): HA 4.360 4.360 4.648 -0.288 RESID 11 (N): CA 52.430 52.430 55.109 -2.679 RESID 11 (N): H 7.450 7.450 7.596 -0.146 RESID 12 (G): N 109.300 109.300 105.792 3.508 RESID 12 (G): C 171.806 171.806 174.244 -2.438 RESID 12 (G): CA 41.915 41.915 45.124 -3.209 RESID 12 (G): H 7.096 7.096 7.926 -0.830 RESID 13 (G): N 109.300 109.300 108.038 1.262 RESID 13 (G): C 170.445 170.445 172.587 -2.142 RESID 13 (G): CA 44.272 44.272 44.297 -0.025 RESID 13 (G): H 7.096 7.096 7.995 -0.899 RESID 14 (H): N 113.600 113.600 116.846 -3.246 RESID 14 (H): HA 4.104 4.104 5.119 -1.015 RESID 14 (H): C 171.281 171.281 174.112 -2.831 RESID 14 (H): CA 54.319 54.319 54.563 -0.244 RESID 14 (H): CB 31.792 31.792 32.595 -0.803 RESID 14 (H): H 6.302 6.302 7.257 -0.955 RESID 15 (F): N 120.700 120.700 121.219 -0.519 RESID 15 (F): HA 5.390 5.390 5.080 0.310 RESID 15 (F): C 173.938 173.938 176.248 -2.310 RESID 15 (F): CA 54.273 54.273 57.772 -3.499 RESID 15 (F): CB 37.632 37.632 40.415 -2.783 RESID 15 (F): H 9.298 9.298 9.210 0.088 RESID 16 (L): N 124.700 124.700 125.004 -0.304 RESID 16 (L): HA 4.394 4.394 4.356 0.038 RESID 16 (L): C 171.758 171.758 175.495 -3.737 RESID 16 (L): CA 54.440 54.440 55.242 -0.802 RESID 16 (L): CB 41.301 41.301 42.054 -0.753 RESID 16 (L): H 8.480 8.480 8.556 -0.076 RESID 17 (R): N 126.971 126.971 127.565 -0.594 RESID 17 (R): HA 4.715 4.715 4.919 -0.204 RESID 17 (R): C 171.302 171.302 174.620 -3.318 RESID 17 (R): CA 53.301 53.301 54.483 -1.182 RESID 17 (R): CB 32.620 32.620 33.660 -1.040 RESID 17 (R): H 9.339 9.339 8.293 1.046 RESID 18 (I): N 120.966 120.966 124.980 -4.014 RESID 18 (I): HA 4.563 4.563 4.318 0.245 RESID 18 (I): C 173.747 173.747 174.575 -0.828 RESID 18 (I): CA 57.903 57.903 60.435 -2.532 RESID 18 (I): H 6.989 6.989 7.932 -0.943 RESID 19 (L): N 128.097 128.097 127.004 1.093 RESID 19 (L): CA 51.419 51.419 53.063 -1.644 RESID 19 (L): H 8.940 8.940 7.648 1.292 RESID 20 (P): HA 4.319 4.319 4.333 -0.014 RESID 20 (P): C 173.966 173.966 176.764 -2.798 RESID 20 (P): CA 62.710 62.710 64.620 -1.909 RESID 20 (P): CB 29.518 29.518 31.773 -2.255 RESID 21 (D): N 114.000 114.000 115.446 -1.446 RESID 21 (D): HA 4.513 4.513 4.515 -0.002 RESID 21 (D): C 174.570 174.570 176.864 -2.294 RESID 21 (D): CA 51.361 51.361 54.535 -3.174 RESID 21 (D): CB 37.419 37.419 40.759 -3.340 RESID 21 (D): H 7.415 7.415 8.265 -0.850 RESID 22 (G): N 109.100 109.100 109.346 -0.246 RESID 22 (G): C 172.565 172.565 173.657 -1.092 RESID 22 (G): CA 43.166 43.166 44.651 -1.485 RESID 22 (G): H 8.404 8.404 7.630 0.774 RESID 23 (T): N 116.800 116.800 116.005 0.795 RESID 23 (T): HA 4.489 4.489 4.611 -0.122 RESID 23 (T): C 170.170 170.170 173.241 -3.071 RESID 23 (T): CA 61.304 61.304 61.739 -0.435 RESID 23 (T): CB 67.455 67.455 71.594 -4.139 RESID 23 (T): H 7.894 7.894 7.716 0.178 RESID 24 (V): N 123.100 123.100 128.757 -5.657 RESID 24 (V): HA 5.084 5.084 4.652 0.432 RESID 24 (V): C 171.629 171.629 175.081 -3.452 RESID 24 (V): CA 58.203 58.203 62.217 -4.014 RESID 24 (V): CB 31.847 31.847 31.939 -0.092 RESID 24 (V): H 7.792 7.792 8.256 -0.464 RESID 25 (D): N 131.200 131.200 125.536 5.664 RESID 25 (D): HA 4.313 4.313 4.859 -0.546 RESID 25 (D): C 170.281 170.281 175.035 -4.754 RESID 25 (D): CA 50.847 50.847 52.486 -1.639 RESID 25 (D): CB 38.730 38.730 44.159 -5.429 RESID 25 (D): H 8.906 8.906 8.170 0.736 RESID 26 (G): N 102.500 102.500 105.504 -3.004 RESID 26 (G): C 169.975 169.975 173.587 -3.612 RESID 26 (G): CA 42.057 42.057 43.943 -1.886 RESID 26 (G): H 7.891 7.891 8.064 -0.173 RESID 27 (T): N 112.700 112.700 115.508 -2.808 RESID 27 (T): HA 5.189 5.189 4.912 0.277 RESID 27 (T): C 170.554 170.554 175.216 -4.662 RESID 27 (T): CA 56.740 56.740 60.112 -3.372 RESID 27 (T): CB 67.326 67.326 70.724 -3.398 RESID 27 (T): H 8.529 8.529 8.242 0.287 RESID 28 (R): N 127.500 127.500 125.869 1.631 RESID 28 (R): HA 4.691 4.691 4.465 0.226 RESID 28 (R): C 173.450 173.450 176.639 -3.189 RESID 28 (R): CA 54.938 54.938 57.098 -2.160 RESID 28 (R): CB 37.260 37.260 30.809 6.450 RESID 28 (R): H 8.993 8.993 8.756 0.237 RESID 29 (D): N 121.000 121.000 120.844 0.156 RESID 29 (D): HA 4.661 4.661 4.647 0.014 RESID 29 (D): C 172.275 172.275 176.353 -4.078 RESID 29 (D): CA 50.779 50.779 54.840 -4.061 RESID 29 (D): CB 38.511 38.511 41.752 -3.241 RESID 29 (D): H 8.323 8.323 7.824 0.499 RESID 30 (R): N 126.100 126.100 125.768 0.332 RESID 30 (R): HA 3.592 3.592 3.909 -0.317 RESID 30 (R): C 173.454 173.454 176.493 -3.039 RESID 30 (R): CA 54.924 54.924 57.212 -2.288 RESID 30 (R): CB 28.367 28.367 30.607 -2.240 RESID 30 (R): H 8.342 8.342 8.670 -0.328 RESID 31 (S): N 113.600 113.600 114.832 -1.232 RESID 31 (S): HA 4.397 4.397 4.510 -0.113 RESID 31 (S): C 171.758 171.758 173.366 -1.608 RESID 31 (S): CA 55.918 55.918 57.915 -1.997 RESID 31 (S): CB 61.807 61.807 62.066 -0.259 RESID 31 (S): H 8.379 8.379 7.745 0.634 RESID 32 (D): N 125.000 125.000 122.785 2.215 RESID 32 (D): HA 4.276 4.276 4.768 -0.492 RESID 32 (D): C 174.497 174.497 175.533 -1.036 RESID 32 (D): CA 53.116 53.116 52.911 0.205 RESID 32 (D): CB 41.585 41.585 43.662 -2.077 RESID 32 (D): H 7.105 7.105 7.586 -0.481 RESID 33 (Q): N 124.700 124.700 119.512 5.188 RESID 33 (Q): HA 4.061 4.061 4.328 -0.267 RESID 33 (Q): C 174.900 174.900 175.945 -1.045 RESID 33 (Q): CA 55.127 55.127 56.437 -1.310 RESID 33 (Q): CB 26.601 26.601 29.209 -2.608 RESID 33 (Q): H 8.775 8.775 8.598 0.177 RESID 34 (H): N 116.700 116.700 116.335 0.365 RESID 34 (H): HA 4.885 4.885 4.669 0.216 RESID 34 (H): C 172.307 172.307 177.073 -4.766 RESID 34 (H): CA 55.739 55.739 57.673 -1.934 RESID 34 (H): CB 26.065 26.065 30.647 -4.582 RESID 34 (H): H 9.681 9.681 8.328 1.353 RESID 35 (I): N 108.600 108.600 116.209 -7.609 RESID 35 (I): HA 5.114 5.114 4.385 0.729 RESID 35 (I): C 172.249 172.249 175.535 -3.286 RESID 35 (I): CA 58.395 58.395 61.913 -3.518 RESID 35 (I): CB 35.989 35.989 38.326 -2.337 RESID 35 (I): H 6.711 6.711 7.388 -0.677 RESID 36 (Q): N 120.018 120.018 119.584 0.434 RESID 36 (Q): HA 4.261 4.261 4.226 0.035 RESID 36 (Q): C 172.952 172.952 174.718 -1.766 RESID 36 (Q): CA 55.111 55.111 56.554 -1.443 RESID 36 (Q): CB 25.190 25.190 28.418 -3.228 RESID 36 (Q): H 7.178 7.178 7.630 -0.452 RESID 37 (L): N 127.600 127.600 125.760 1.840 RESID 37 (L): HA 5.315 5.315 4.913 0.402 RESID 37 (L): C 172.877 172.877 175.270 -2.393 RESID 37 (L): CA 51.329 51.329 53.600 -2.271 RESID 37 (L): CB 42.165 42.165 44.344 -2.179 RESID 37 (L): H 9.110 9.110 7.868 1.242 RESID 38 (Q): N 120.583 120.583 123.146 -2.563 RESID 38 (Q): HA 4.623 4.623 4.649 -0.026 RESID 38 (Q): C 172.676 172.676 174.468 -1.792 RESID 38 (Q): CA 51.810 51.810 54.599 -2.789 RESID 38 (Q): CB 29.259 29.259 29.922 -0.663 RESID 38 (Q): H 9.556 9.556 8.333 1.223 RESID 39 (L): N 131.700 131.700 127.730 3.970 RESID 39 (L): HA 5.506 5.506 5.248 0.258 RESID 39 (L): C 174.601 174.601 177.083 -2.482 RESID 39 (L): CA 53.062 53.062 53.976 -0.914 RESID 39 (L): CB 40.765 40.765 44.026 -3.261 RESID 39 (L): H 8.926 8.926 8.624 0.302 RESID 40 (S): N 115.900 115.900 116.575 -0.675 RESID 40 (S): HA 4.676 4.676 4.685 -0.009 RESID 40 (S): C 170.046 170.046 173.494 -3.448 RESID 40 (S): CA 54.925 54.925 56.771 -1.846 RESID 40 (S): CB 46.694 46.694 65.573 -18.879 RESID 40 (S): H 8.569 8.569 8.193 0.376 RESID 41 (A): N 125.900 125.900 128.612 -2.712 RESID 41 (A): HA 5.016 5.016 4.627 0.389 RESID 41 (A): C 175.352 175.352 177.466 -2.114 RESID 41 (A): CA 49.309 49.309 50.979 -1.670 RESID 41 (A): CB 27.376 27.376 19.489 7.887 RESID 41 (A): H 8.357 8.357 8.480 -0.123 RESID 42 (E): N 125.400 125.400 123.361 2.039 RESID 42 (E): HA 4.444 4.444 4.408 0.036 RESID 42 (E): C 174.014 174.014 176.773 -2.759 RESID 42 (E): CA 54.611 54.611 57.364 -2.753 RESID 42 (E): CB 28.181 28.181 30.438 -2.257 RESID 42 (E): H 8.485 8.485 9.218 -0.733 RESID 43 (S): N 113.900 113.900 114.806 -0.906 RESID 43 (S): HA 4.516 4.516 4.681 -0.165 RESID 43 (S): C 171.119 171.119 173.425 -2.306 RESID 43 (S): CA 55.014 55.014 57.590 -2.576 RESID 43 (S): CB 61.687 61.687 64.853 -3.166 RESID 43 (S): H 8.020 8.020 7.857 0.163 RESID 44 (V): N 121.100 121.100 122.240 -1.140 RESID 44 (V): HA 3.868 3.868 3.992 -0.124 RESID 44 (V): C 175.533 175.533 176.732 -1.199 RESID 44 (V): CA 62.838 62.838 62.931 -0.093 RESID 44 (V): CB 28.991 28.991 30.513 -1.522 RESID 44 (V): H 8.113 8.113 8.286 -0.173 RESID 45 (G): N 115.545 115.545 116.002 -0.457 RESID 45 (G): C 170.948 170.948 173.398 -2.450 RESID 45 (G): CA 43.553 43.553 44.822 -1.269 RESID 45 (G): H 8.807 8.807 8.270 0.537 RESID 46 (E): N 121.200 121.200 124.244 -3.044 RESID 46 (E): HA 5.442 5.442 4.726 0.716 RESID 46 (E): C 173.583 173.583 175.627 -2.044 RESID 46 (E): CA 52.751 52.751 56.509 -3.758 RESID 46 (E): CB 29.432 29.432 30.449 -1.017 RESID 46 (E): H 7.985 7.985 8.125 -0.140 RESID 47 (V): N 116.400 116.400 119.805 -3.405 RESID 47 (V): HA 5.505 5.505 4.665 0.840 RESID 47 (V): C 172.960 172.960 174.009 -1.049 RESID 47 (V): CA 56.846 56.846 59.690 -2.844 RESID 47 (V): CB 33.714 33.714 34.839 -1.125 RESID 47 (V): H 9.560 9.560 8.790 0.770 RESID 48 (Y): N 117.400 117.400 121.399 -3.999 RESID 48 (Y): HA 5.290 5.290 4.840 0.450 RESID 48 (Y): C 173.423 173.423 175.596 -2.173 RESID 48 (Y): CA 54.331 54.331 57.541 -3.210 RESID 48 (Y): CB 39.296 39.296 41.184 -1.888 RESID 48 (Y): H 8.415 8.415 8.119 0.296 RESID 49 (I): N 123.100 123.100 123.541 -0.441 RESID 49 (I): HA 4.341 4.341 4.347 -0.006 RESID 49 (I): C 170.853 170.853 173.923 -3.070 RESID 49 (I): CA 59.573 59.573 61.004 -1.431 RESID 49 (I): CB 40.504 40.504 36.986 3.518 RESID 49 (I): H 10.532 10.532 9.324 1.208 RESID 50 (K): N 122.800 122.800 127.222 -4.422 RESID 50 (K): HA 4.991 4.991 5.008 -0.017 RESID 50 (K): C 173.759 173.759 175.337 -1.578 RESID 50 (K): CA 51.179 51.179 53.940 -2.761 RESID 50 (K): CB 34.816 34.816 35.983 -1.167 RESID 50 (K): H 9.111 9.111 7.770 1.341 RESID 51 (S): N 117.579 117.579 116.490 1.089 RESID 51 (S): HA 4.666 4.666 4.910 -0.244 RESID 51 (S): C 175.084 175.084 175.882 -0.798 RESID 51 (S): CA 55.043 55.043 56.591 -1.548 RESID 51 (S): CB 61.065 61.065 64.844 -3.779 RESID 51 (S): H 8.920 8.920 8.051 0.869 RESID 52 (T): N 123.200 123.200 118.138 5.062 RESID 52 (T): HA 3.996 3.996 4.247 -0.251 RESID 52 (T): C 173.566 173.566 175.869 -2.303 RESID 52 (T): CA 62.792 62.792 64.362 -1.570 RESID 52 (T): CB 65.611 65.611 69.199 -3.588 RESID 52 (T): H 8.342 8.342 8.567 -0.225 RESID 53 (E): N 122.000 122.000 121.106 0.894 RESID 53 (E): HA 4.311 4.311 4.222 0.089 RESID 53 (E): C 175.327 175.327 178.031 -2.704 RESID 53 (E): CA 55.889 55.889 58.473 -2.584 RESID 53 (E): CB 28.359 28.359 29.920 -1.561 RESID 53 (E): H 8.312 8.312 8.414 -0.102 RESID 54 (T): N 103.100 103.100 112.425 -9.325 RESID 54 (T): HA 4.681 4.681 4.337 0.344 RESID 54 (T): C 173.942 173.942 175.829 -1.887 RESID 54 (T): CA 58.555 58.555 62.147 -3.591 RESID 54 (T): CB 69.030 69.030 69.567 -0.537 RESID 54 (T): H 7.724 7.724 7.723 0.001 RESID 55 (G): N 110.700 110.700 109.178 1.522 RESID 55 (G): C 170.694 170.694 173.838 -3.144 RESID 55 (G): CA 43.594 43.594 44.878 -1.284 RESID 55 (G): H 7.643 7.643 8.394 -0.751 RESID 56 (Q): N 115.000 115.000 118.289 -3.289 RESID 56 (Q): HA 4.311 4.311 4.582 -0.271 RESID 56 (Q): C 172.141 172.141 175.300 -3.159 RESID 56 (Q): CA 53.898 53.898 54.488 -0.590 RESID 56 (Q): CB 30.456 30.456 31.685 -1.229 RESID 56 (Q): H 7.281 7.281 7.437 -0.156 RESID 57 (Y): N 119.400 119.400 120.182 -0.782 RESID 57 (Y): HA 4.128 4.128 4.873 -0.745 RESID 57 (Y): C 173.320 173.320 175.953 -2.633 RESID 57 (Y): CA 53.356 53.356 57.861 -4.505 RESID 57 (Y): CB 40.466 40.466 39.968 0.498 RESID 57 (Y): H 9.254 9.254 8.302 0.952 RESID 58 (L): N 123.600 123.600 124.171 -0.571 RESID 58 (L): HA 4.128 4.128 4.354 -0.226 RESID 58 (L): C 172.320 172.320 175.253 -2.933 RESID 58 (L): CA 53.256 53.256 55.311 -2.055 RESID 58 (L): CB 40.466 40.466 42.945 -2.479 RESID 58 (L): H 9.126 9.126 8.415 0.711 RESID 59 (A): N 126.947 126.947 128.111 -1.164 RESID 59 (A): HA 5.124 5.124 4.822 0.302 RESID 59 (A): C 172.722 172.722 175.141 -2.419 RESID 59 (A): CA 48.450 48.450 50.275 -1.825 RESID 59 (A): CB 21.261 21.261 22.320 -1.059 RESID 59 (A): H 8.656 8.656 8.412 0.244 RESID 60 (M): N 116.602 116.602 123.968 -7.366 RESID 60 (M): HA 5.527 5.527 5.520 0.007 RESID 60 (M): C 173.753 173.753 175.062 -1.309 RESID 60 (M): CA 52.251 52.251 54.396 -2.145 RESID 60 (M): CB 35.046 35.046 35.403 -0.357 RESID 60 (M): H 7.521 7.521 8.450 -0.929 RESID 61 (D): N 128.445 128.445 125.774 2.671 RESID 61 (D): HA 5.046 5.046 5.097 -0.051 RESID 61 (D): C 175.800 175.800 177.254 -1.454 RESID 61 (D): CA 51.480 51.480 53.901 -2.421 RESID 61 (D): CB 39.346 39.346 42.036 -2.691 RESID 61 (D): H 9.159 9.159 8.140 1.019 RESID 62 (T): N 107.806 107.806 112.518 -4.712 RESID 62 (T): HA 4.134 4.134 4.318 -0.184 RESID 62 (T): C 172.355 172.355 175.735 -3.380 RESID 62 (T): CA 62.626 62.626 65.211 -2.585 RESID 62 (T): CB 66.955 66.955 68.981 -2.026 RESID 62 (T): H 7.972 7.972 8.712 -0.740 RESID 63 (D): N 119.831 119.831 117.222 2.609 RESID 63 (D): HA 4.964 4.964 4.690 0.274 RESID 63 (D): C 174.438 174.438 176.902 -2.464 RESID 63 (D): CA 51.865 51.865 55.772 -3.907 RESID 63 (D): CB 39.182 39.182 41.823 -2.641 RESID 63 (D): H 8.333 8.333 8.133 0.200 RESID 64 (G): N 109.142 109.142 105.569 3.573 RESID 64 (G): C 171.248 171.248 173.570 -2.322 RESID 64 (G): CA 42.923 42.923 44.470 -1.547 RESID 64 (G): H 8.264 8.264 7.926 0.338 RESID 65 (L): N 123.137 123.137 121.532 1.605 RESID 65 (L): HA 4.529 4.529 4.360 0.169 RESID 65 (L): C 174.507 174.507 176.034 -1.527 RESID 65 (L): CA 52.224 52.224 54.195 -1.971 RESID 65 (L): CB 40.557 40.557 43.044 -2.487 RESID 65 (L): H 8.636 8.636 7.412 1.224 RESID 66 (L): N 124.493 124.493 120.385 4.108 RESID 66 (L): HA 5.714 5.714 5.492 0.222 RESID 66 (L): C 174.070 174.070 176.685 -2.615 RESID 66 (L): CA 51.635 51.635 53.714 -2.079 RESID 66 (L): CB 40.474 40.474 42.896 -2.422 RESID 66 (L): H 7.431 7.431 8.685 -1.254 RESID 67 (Y): N 120.360 120.360 120.571 -0.211 RESID 67 (Y): HA 5.023 5.023 4.947 0.076 RESID 67 (Y): C 169.640 169.640 173.691 -4.051 RESID 67 (Y): CA 54.076 54.076 56.612 -2.536 RESID 67 (Y): CB 38.903 38.903 40.877 -1.974 RESID 67 (Y): H 9.237 9.237 8.501 0.736 RESID 68 (G): N 105.646 105.646 108.806 -3.160 RESID 68 (G): C 170.551 170.551 173.376 -2.825 RESID 68 (G): CA 41.569 41.569 44.200 -2.631 RESID 68 (G): H 8.928 8.928 8.543 0.385 RESID 69 (S): N 120.100 120.100 117.813 2.287 RESID 69 (S): HA 4.966 4.966 4.720 0.246 RESID 69 (S): C 174.219 174.219 175.421 -1.202 RESID 69 (S): CA 53.737 53.737 56.400 -2.663 RESID 69 (S): CB 63.042 63.042 64.707 -1.665 RESID 69 (S): H 9.608 9.608 8.563 1.045 RESID 70 (Q): N 127.339 127.339 120.608 6.731 RESID 70 (Q): HA 4.286 4.286 4.509 -0.223 RESID 70 (Q): C 173.241 173.241 177.003 -3.762 RESID 70 (Q): CA 56.139 56.139 57.094 -0.955 RESID 70 (Q): CB 27.092 27.092 29.304 -2.212 RESID 70 (Q): H 9.343 9.343 8.784 0.559 RESID 71 (T): N 108.100 108.100 113.534 -5.434 RESID 71 (T): HA 4.780 4.780 4.845 -0.065 RESID 71 (T): CA 55.203 55.203 58.984 -3.781 RESID 71 (T): H 7.532 7.532 7.618 -0.086 RESID 72 (P): HA 4.173 4.173 4.275 -0.102 RESID 72 (P): C 172.920 172.920 175.607 -2.687 RESID 72 (P): CA 60.050 60.050 62.503 -2.453 RESID 72 (P): CB 26.678 26.678 31.627 -4.949 RESID 73 (N): N 119.200 119.200 121.226 -2.026 RESID 73 (N): CA 49.994 49.994 51.454 -1.460 RESID 73 (N): H 7.321 7.321 7.678 -0.357 RESID 74 (E): HA 4.130 4.130 3.880 0.250 RESID 74 (E): C 176.352 176.352 178.006 -1.654 RESID 74 (E): CA 57.131 57.131 59.017 -1.887 RESID 74 (E): CB 27.005 27.005 29.076 -2.071 RESID 74 (E): H 9.030 9.030 8.807 0.223 RESID 75 (E): N 119.200 119.200 119.802 -0.602 RESID 75 (E): HA 4.206 4.206 4.091 0.115 RESID 75 (E): C 173.866 173.866 178.019 -4.153 RESID 75 (E): CA 56.343 56.343 58.181 -1.838 RESID 75 (E): CB 26.028 26.028 29.714 -3.686 RESID 75 (E): H 8.574 8.574 8.144 0.430 RESID 76 (C): N 113.800 113.800 116.136 -2.336 RESID 76 (C): HA 5.426 5.426 4.521 0.905 RESID 76 (C): C 170.849 170.849 174.586 -3.737 RESID 76 (C): CA 55.635 55.635 59.668 -4.033 RESID 76 (C): CB 26.036 26.036 28.101 -2.065 RESID 76 (C): H 7.727 7.727 7.328 0.399 RESID 77 (L): N 118.069 118.069 121.265 -3.196 RESID 77 (L): HA 4.555 4.555 3.853 0.702 RESID 77 (L): C 173.882 173.882 175.055 -1.173 RESID 77 (L): CA 51.793 51.793 55.121 -3.328 RESID 77 (L): CB 42.123 42.123 42.101 0.022 RESID 77 (L): H 6.241 6.241 6.901 -0.660 RESID 78 (F): N 122.377 122.377 120.985 1.392 RESID 78 (F): HA 5.169 5.169 5.263 -0.094 RESID 78 (F): C 171.853 171.853 174.607 -2.754 RESID 78 (F): CA 54.917 54.917 56.518 -1.601 RESID 78 (F): CB 40.597 40.597 43.556 -2.959 RESID 78 (F): H 9.067 9.067 8.014 1.053 RESID 79 (L): N 122.126 122.126 121.854 0.272 RESID 79 (L): HA 4.686 4.686 4.882 -0.196 RESID 79 (L): C 173.055 173.055 176.134 -3.079 RESID 79 (L): CA 51.232 51.232 53.901 -2.669 RESID 79 (L): CB 38.511 38.511 42.872 -4.361 RESID 79 (L): H 9.958 9.958 9.216 0.742 RESID 80 (E): N 126.300 126.300 126.216 0.084 RESID 80 (E): HA 4.832 4.832 4.827 0.005 RESID 80 (E): C 173.355 173.355 175.804 -2.449 RESID 80 (E): CA 52.558 52.558 56.253 -3.695 RESID 80 (E): CB 30.892 30.892 31.231 -0.339 RESID 80 (E): H 8.347 8.347 8.292 0.055 RESID 81 (R): N 129.522 129.522 124.941 4.581 RESID 81 (R): HA 4.659 4.659 4.775 -0.116 RESID 81 (R): C 172.258 172.258 174.466 -2.208 RESID 81 (R): CA 52.288 52.288 53.612 -1.324 RESID 81 (R): CB 38.588 38.588 33.907 4.681 RESID 81 (R): H 8.840 8.840 8.707 0.133 RESID 82 (L): N 125.700 125.700 124.848 0.852 RESID 82 (L): HA 4.875 4.875 4.885 -0.010 RESID 82 (L): C 174.567 174.567 176.532 -1.965 RESID 82 (L): CA 52.631 52.631 54.177 -1.546 RESID 82 (L): CB 40.304 40.304 42.623 -2.319 RESID 82 (L): H 8.347 8.347 8.652 -0.305 RESID 83 (E): N 116.100 116.100 127.621 -11.521 RESID 83 (E): HA 4.974 4.974 4.604 0.370 RESID 83 (E): C 174.885 174.885 176.189 -1.304 RESID 83 (E): CA 51.723 51.723 55.763 -4.040 RESID 83 (E): CB 33.703 33.703 31.692 2.011 RESID 83 (E): H 7.204 7.204 8.360 -1.156 RESID 84 (E): N 120.300 120.300 123.447 -3.147 RESID 84 (E): HA 4.112 4.112 4.035 0.077 RESID 84 (E): C 174.261 174.261 175.680 -1.419 RESID 84 (E): CA 55.553 55.553 57.499 -1.946 RESID 84 (E): CB 27.117 27.117 28.389 -1.272 RESID 84 (E): H 8.626 8.626 9.169 -0.543 RESID 85 (N): N 114.800 114.800 113.636 1.164 RESID 85 (N): HA 4.343 4.343 4.392 -0.049 RESID 85 (N): C 172.203 172.203 174.305 -2.102 RESID 85 (N): CA 51.788 51.788 54.631 -2.843 RESID 85 (N): CB 35.301 35.301 37.896 -2.595 RESID 85 (N): H 8.429 8.429 8.687 -0.258 RESID 86 (H): N 108.737 108.737 115.866 -7.129 RESID 86 (H): HA 4.260 4.260 4.526 -0.266 RESID 86 (H): C 171.039 171.039 174.479 -3.440 RESID 86 (H): CA 55.255 55.255 57.163 -1.907 RESID 86 (H): CB 24.858 24.858 31.593 -6.735 RESID 86 (H): H 8.081 8.081 7.756 0.325 RESID 87 (Y): N 117.738 117.738 118.269 -0.531 RESID 87 (Y): HA 4.836 4.836 4.749 0.087 RESID 87 (Y): C 171.983 171.983 175.272 -3.289 RESID 87 (Y): CA 56.163 56.163 58.549 -2.386 RESID 87 (Y): CB 38.643 38.643 39.137 -0.494 RESID 87 (Y): H 7.632 7.632 7.738 -0.106 RESID 88 (N): N 118.891 118.891 118.552 0.339 RESID 88 (N): HA 5.837 5.837 5.525 0.312 RESID 88 (N): C 172.471 172.471 174.913 -2.442 RESID 88 (N): CA 50.063 50.063 52.330 -2.267 RESID 88 (N): CB 40.242 40.242 40.979 -0.737 RESID 88 (N): H 9.840 9.840 8.467 1.373 RESID 89 (T): N 108.521 108.521 113.785 -5.264 RESID 89 (T): HA 5.127 5.127 5.178 -0.051 RESID 89 (T): C 170.548 170.548 173.355 -2.807 RESID 89 (T): CA 57.357 57.357 60.299 -2.942 RESID 89 (T): CB 70.868 70.868 72.205 -1.337 RESID 89 (T): H 8.380 8.380 8.844 -0.464 RESID 90 (Y): N 119.000 119.000 123.442 -4.442 RESID 90 (Y): HA 5.472 5.472 5.159 0.313 RESID 90 (Y): C 172.442 172.442 174.852 -2.410 RESID 90 (Y): CA 55.106 55.106 57.014 -1.908 RESID 90 (Y): CB 39.047 39.047 40.129 -1.082 RESID 90 (Y): H 10.247 10.247 9.228 1.019 RESID 91 (I): N 122.546 122.546 122.626 -0.080 RESID 91 (I): HA 4.673 4.673 4.234 0.439 RESID 91 (I): C 172.924 172.924 175.401 -2.477 RESID 91 (I): CA 56.346 56.346 59.813 -3.467 RESID 91 (I): CB 36.627 36.627 40.682 -4.055 RESID 91 (I): H 8.781 8.781 8.831 -0.050 RESID 92 (S): N 120.200 120.200 120.931 -0.731 RESID 92 (S): HA 4.016 4.016 4.245 -0.229 RESID 92 (S): C 172.863 172.863 174.455 -1.592 RESID 92 (S): CA 55.781 55.781 58.451 -2.670 RESID 92 (S): CB 62.382 62.382 64.176 -1.794 RESID 92 (S): H 8.191 8.191 8.595 -0.404 RESID 93 (K): N 130.618 130.618 126.583 4.035 RESID 93 (K): HA 3.779 3.779 3.925 -0.146 RESID 93 (K): C 176.938 176.938 178.569 -1.631 RESID 93 (K): CA 57.942 57.942 59.155 -1.213 RESID 93 (K): CB 30.889 30.889 32.509 -1.620 RESID 93 (K): H 7.993 7.993 7.930 0.063 RESID 94 (K): N 120.044 120.044 117.286 2.758 RESID 94 (K): HA 3.851 3.851 4.010 -0.159 RESID 94 (K): C 174.491 174.491 177.780 -3.289 RESID 94 (K): CA 55.868 55.868 57.447 -1.579 RESID 94 (K): CB 30.329 30.329 32.353 -2.024 RESID 94 (K): H 8.616 8.616 8.135 0.481 RESID 95 (H): N 114.486 114.486 118.412 -3.926 RESID 95 (H): HA 4.604 4.604 4.500 0.104 RESID 95 (H): C 173.734 173.734 173.720 0.014 RESID 95 (H): CA 51.180 51.180 54.978 -3.798 RESID 95 (H): CB 26.844 26.844 28.006 -1.162 RESID 95 (H): H 7.249 7.249 7.635 -0.386 RESID 96 (A): N 125.204 125.204 124.205 0.999 RESID 96 (A): HA 4.131 4.131 4.466 -0.335 RESID 96 (A): C 178.508 178.508 178.430 0.078 RESID 96 (A): CA 53.758 53.758 53.289 0.469 RESID 96 (A): CB 16.578 16.578 20.111 -3.533 RESID 96 (A): H 7.104 7.104 7.223 -0.119 RESID 97 (E): N 118.007 118.007 118.741 -0.734 RESID 97 (E): HA 4.063 4.063 4.073 -0.010 RESID 97 (E): C 174.813 174.813 177.561 -2.748 RESID 97 (E): CA 56.153 56.153 58.528 -2.375 RESID 97 (E): CB 26.241 26.241 28.803 -2.562 RESID 97 (E): H 8.857 8.857 8.666 0.191 RESID 98 (K): N 116.241 116.241 116.993 -0.752 RESID 98 (K): HA 4.280 4.280 4.431 -0.151 RESID 98 (K): C 173.361 173.361 175.251 -1.890 RESID 98 (K): CA 52.852 52.852 55.944 -3.092 RESID 98 (K): CB 29.959 29.959 32.631 -2.672 RESID 98 (K): H 7.196 7.196 7.819 -0.623 RESID 99 (N): N 113.000 113.000 116.156 -3.156 RESID 99 (N): HA 3.772 3.772 4.485 -0.713 RESID 99 (N): C 170.506 170.506 174.680 -4.174 RESID 99 (N): CA 52.240 52.240 54.105 -1.865 RESID 99 (N): CB 35.289 35.289 37.506 -2.217 RESID 99 (N): H 7.842 7.842 7.497 0.345 RESID 100 (W): N 116.000 116.000 121.679 -5.679 RESID 100 (W): HA 4.816 4.816 5.205 -0.389 RESID 100 (W): C 171.701 171.701 176.038 -4.337 RESID 100 (W): CA 53.179 53.179 54.335 -1.156 RESID 100 (W): CB 28.228 28.228 28.266 -0.038 RESID 100 (W): H 6.369 6.369 7.793 -1.424 RESID 101 (F): N 124.185 124.185 120.677 3.508 RESID 101 (F): HA 5.373 5.373 4.859 0.514 RESID 101 (F): C 175.044 175.044 176.989 -1.945 RESID 101 (F): CA 55.472 55.472 58.855 -3.383 RESID 101 (F): CB 39.220 39.220 40.033 -0.813 RESID 101 (F): H 8.026 8.026 8.173 -0.147 RESID 102 (V): N 120.282 120.282 121.121 -0.839 RESID 102 (V): HA 3.939 3.939 4.273 -0.334 RESID 102 (V): C 174.220 174.220 175.075 -0.855 RESID 102 (V): CA 60.975 60.975 62.445 -1.470 RESID 102 (V): CB 30.243 30.243 32.608 -2.365 RESID 102 (V): H 8.499 8.499 8.521 -0.022 RESID 103 (G): N 114.668 114.668 113.123 1.545 RESID 103 (G): C 169.388 169.388 172.173 -2.785 RESID 103 (G): CA 43.802 43.802 44.709 -0.907 RESID 103 (G): H 8.996 8.996 8.262 0.734 RESID 104 (L): N 119.100 119.100 120.515 -1.415 RESID 104 (L): HA 4.959 4.959 4.702 0.257 RESID 104 (L): C 174.252 174.252 175.839 -1.587 RESID 104 (L): CA 51.207 51.207 53.705 -2.498 RESID 104 (L): CB 43.579 43.579 45.893 -2.314 RESID 104 (L): H 8.118 8.118 7.729 0.389 RESID 105 (K): N 118.900 118.900 122.121 -3.221 RESID 105 (K): HA 4.215 4.215 4.153 0.062 RESID 105 (K): C 176.404 176.404 177.215 -0.811 RESID 105 (K): CA 54.035 54.035 56.462 -2.426 RESID 105 (K): H 8.847 8.847 8.403 0.444 RESID 106 (K): N 122.172 122.172 118.037 4.135 RESID 106 (K): HA 3.624 3.624 3.923 -0.299 RESID 106 (K): C 174.499 174.499 177.789 -3.290 RESID 106 (K): CA 57.672 57.672 59.533 -1.861 RESID 106 (K): CB 29.780 29.780 32.425 -2.645 RESID 106 (K): H 8.980 8.980 8.588 0.392 RESID 107 (N): N 112.743 112.743 113.782 -1.039 RESID 107 (N): HA 4.678 4.678 4.599 0.079 RESID 107 (N): C 174.511 174.511 175.720 -1.209 RESID 107 (N): CA 49.523 49.523 54.340 -4.817 RESID 107 (N): CB 35.121 35.121 38.070 -2.949 RESID 107 (N): H 7.352 7.352 8.160 -0.808 RESID 108 (G): N 109.900 109.900 104.781 5.119 RESID 108 (G): C 169.305 169.305 174.501 -5.196 RESID 108 (G): CA 42.207 42.207 44.352 -2.145 RESID 108 (G): H 7.656 7.656 7.783 -0.127 RESID 109 (S): N 112.357 112.357 120.533 -8.176 RESID 109 (S): HA 4.755 4.755 4.404 0.351 RESID 109 (S): C 171.244 171.244 174.785 -3.541 RESID 109 (S): CA 55.139 55.139 60.180 -5.041 RESID 109 (S): CB 62.749 62.749 63.936 -1.187 RESID 109 (S): H 7.280 7.280 7.985 -0.705 RESID 110 (C): N 119.883 119.883 121.805 -1.922 RESID 110 (C): HA 4.296 4.296 4.510 -0.214 RESID 110 (C): C 172.131 172.131 175.012 -2.881 RESID 110 (C): CA 57.858 57.858 57.750 0.108 RESID 110 (C): CB 37.322 37.322 28.204 9.118 RESID 110 (C): H 9.070 9.070 8.738 0.332 RESID 111 (K): N 128.642 128.642 123.256 5.386 RESID 111 (K): HA 4.380 4.380 4.328 0.052 RESID 111 (K): C 172.265 172.265 176.397 -4.132 RESID 111 (K): CA 52.117 52.117 55.581 -3.464 RESID 111 (K): CB 30.980 30.980 33.137 -2.157 RESID 111 (K): H 8.095 8.095 8.255 -0.160 RESID 112 (R): N 124.700 124.700 120.919 3.781 RESID 112 (R): HA 4.252 4.252 4.261 -0.009 RESID 112 (R): C 175.240 175.240 178.068 -2.828 RESID 112 (R): CA 54.295 54.295 55.883 -1.589 RESID 112 (R): CB 28.927 28.927 31.540 -2.613 RESID 112 (R): H 8.566 8.566 8.231 0.335 RESID 113 (G): N 106.636 106.636 109.854 -3.218 RESID 113 (G): C 169.610 169.610 173.737 -4.127 RESID 113 (G): CA 44.552 44.552 46.366 -1.814 RESID 113 (G): H 9.408 9.408 8.656 0.752 RESID 114 (P): HA 4.321 4.321 4.182 0.139 RESID 114 (P): C 174.543 174.543 178.017 -3.474 RESID 114 (P): CA 62.529 62.529 64.251 -1.722 RESID 115 (R): N 114.500 114.500 114.992 -0.492 RESID 115 (R): HA 4.508 4.508 4.195 0.313 RESID 115 (R): C 174.680 174.680 176.400 -1.720 RESID 115 (R): CA 52.011 52.011 57.347 -5.336 RESID 115 (R): CB 27.143 27.143 30.091 -2.948 RESID 115 (R): H 8.067 8.067 8.204 -0.137 RESID 116 (T): N 111.716 111.716 109.824 1.892 RESID 116 (T): HA 5.198 5.198 4.553 0.645 RESID 116 (T): C 172.573 172.573 174.107 -1.534 RESID 116 (T): CA 58.712 58.712 61.099 -2.387 RESID 116 (T): CB 70.086 70.086 70.259 -0.173 RESID 116 (T): H 7.643 7.643 7.355 0.288 RESID 117 (H): N 112.914 112.914 121.507 -8.593 RESID 117 (H): HA 4.868 4.868 4.700 0.168 RESID 117 (H): C 170.344 170.344 172.787 -2.443 RESID 117 (H): CA 53.291 53.291 54.876 -1.585 RESID 117 (H): CB 29.133 29.133 30.635 -1.502 RESID 117 (H): H 7.091 7.091 7.565 -0.474 RESID 118 (Y): N 123.051 123.051 118.903 4.148 RESID 118 (Y): HA 3.897 3.897 4.111 -0.214 RESID 118 (Y): C 174.446 174.446 177.530 -3.084 RESID 118 (Y): CA 58.801 58.801 60.098 -1.297 RESID 118 (Y): CB 29.959 29.959 38.492 -8.533 RESID 118 (Y): H 9.020 9.020 8.558 0.462 RESID 119 (G): N 116.885 116.885 110.163 6.722 RESID 119 (G): C 172.439 172.439 173.329 -0.890 RESID 119 (G): CA 42.599 42.599 45.053 -2.454 RESID 119 (G): H 7.999 7.999 8.616 -0.617 RESID 120 (Q): N 118.266 118.266 118.119 0.147 RESID 120 (Q): HA 4.262 4.262 4.400 -0.138 RESID 120 (Q): C 174.995 174.995 174.963 0.032 RESID 120 (Q): CA 52.617 52.617 53.982 -1.365 RESID 120 (Q): CB 27.324 27.324 31.432 -4.108 RESID 120 (Q): H 7.003 7.003 7.754 -0.751 RESID 121 (K): N 121.222 121.222 119.494 1.728 RESID 121 (K): HA 3.809 3.809 4.090 -0.281 RESID 121 (K): C 172.702 172.702 178.348 -5.646 RESID 121 (K): CA 56.243 56.243 57.803 -1.560 RESID 121 (K): CB 29.598 29.598 32.671 -3.073 RESID 121 (K): H 8.477 8.477 8.457 0.020 RESID 122 (A): N 116.019 116.019 122.587 -6.568 RESID 122 (A): HA 3.947 3.947 3.961 -0.014 RESID 122 (A): C 172.756 172.756 179.406 -6.650 RESID 122 (A): CA 52.338 52.338 54.577 -2.239 RESID 122 (A): CB 18.675 18.675 18.388 0.287 RESID 122 (A): H 7.526 7.526 7.938 -0.412 RESID 123 (I): N 101.200 101.200 111.831 -10.631 RESID 123 (I): HA 5.184 5.184 4.130 1.054 RESID 123 (I): C 172.790 172.790 175.082 -2.292 RESID 123 (I): CA 57.297 57.297 62.190 -4.893 RESID 123 (I): CB 35.425 35.425 37.479 -2.054 RESID 123 (I): H 5.794 5.794 7.477 -1.683 RESID 124 (L): N 121.554 121.554 120.156 1.398 RESID 124 (L): HA 4.597 4.597 4.163 0.434 RESID 124 (L): C 173.411 173.411 175.739 -2.328 RESID 124 (L): CA 51.686 51.686 55.093 -3.407 RESID 124 (L): CB 39.622 39.622 41.731 -2.109 RESID 124 (L): H 6.716 6.716 6.820 -0.104 RESID 125 (F): N 121.900 121.900 119.480 2.420 RESID 125 (F): HA 5.612 5.612 5.467 0.145 RESID 125 (F): C 172.768 172.768 175.207 -2.439 RESID 125 (F): CA 54.604 54.604 56.305 -1.701 RESID 125 (F): CB 41.692 41.692 44.061 -2.369 RESID 125 (F): H 9.226 9.226 8.132 1.094 RESID 126 (L): N 125.427 125.427 120.993 4.434 RESID 126 (L): CA 48.875 48.875 53.119 -4.244 RESID 126 (L): H 9.932 9.932 8.539 1.393 RESID 127 (P): HA 5.587 5.587 4.858 0.729 RESID 127 (P): C 174.541 174.541 176.154 -1.613 RESID 127 (P): CA 58.907 58.907 62.600 -3.693 RESID 127 (P): CB 28.730 28.730 31.258 -2.528 RESID 128 (L): N 129.196 129.196 126.508 2.688 RESID 128 (L): C 175.960 175.960 174.754 1.206 RESID 128 (L): CA 49.523 49.523 51.923 -2.401 RESID 128 (L): H 9.674 9.674 8.006 1.668 RESID 129 (P): HA 4.710 4.710 4.607 0.103 RESID 129 (P): C 174.414 174.414 177.093 -2.679 RESID 129 (P): CA 60.043 60.043 62.846 -2.803 RESID 129 (P): CB 29.800 29.800 32.165 -2.365 N HA C CA CB H RESID 3 (K): 9.164 0.013 ----- -2.285 ----- 0.180 RESID 4 (P): ----- 0.359 -3.591 -2.027 -1.595 ----- RESID 5 (K): -0.581 0.069 -3.907 -2.905 -2.163 1.365 RESID 6 (L): -5.714 0.199 -1.854 -3.547 -1.956 0.141 RESID 7 (L): -0.084 0.480 -3.401 -0.480 ----- 1.460 RESID 8 (Y): -1.630 0.112 -3.516 -2.669 -2.777 0.219 RESID 9 (C): 4.399 -0.441 -2.809 -0.537 -2.763 1.608 RESID 10 (S): -0.519 -0.432 -3.103 -1.911 -1.409 -0.374 RESID 11 (N): 0.300 -0.288 ----- -2.679 ----- -0.146 RESID 12 (G): 3.508 ----- -2.438 -3.209 ----- -0.830 RESID 13 (G): 1.262 ----- -2.142 -0.025 ----- -0.899 RESID 14 (H): -3.246 -1.015 -2.831 -0.244 -0.803 -0.955 RESID 15 (F): -0.519 0.310 -2.310 -3.499 -2.783 0.088 RESID 16 (L): -0.304 0.038 -3.737 -0.802 -0.753 -0.076 RESID 17 (R): -0.594 -0.204 -3.318 -1.182 -1.040 1.046 RESID 18 (I): -4.014 0.245 -0.828 -2.532 ----- -0.943 RESID 19 (L): 1.093 ----- ----- -1.644 ----- 1.292 RESID 20 (P): ----- -0.014 -2.798 -1.909 -2.255 ----- RESID 21 (D): -1.446 -0.002 -2.294 -3.174 -3.340 -0.850 RESID 22 (G): -0.246 ----- -1.092 -1.485 ----- 0.774 RESID 23 (T): 0.795 -0.122 -3.071 -0.435 -4.139 0.178 RESID 24 (V): -5.657 0.432 -3.452 -4.014 -0.092 -0.464 RESID 25 (D): 5.664 -0.546 -4.754 -1.639 -5.429 0.736 RESID 26 (G): -3.004 ----- -3.612 -1.886 ----- -0.173 RESID 27 (T): -2.808 0.277 -4.662 -3.372 -3.398 0.287 RESID 28 (R): 1.631 0.226 -3.189 -2.160 6.450 0.237 RESID 29 (D): 0.156 0.014 -4.078 -4.061 -3.241 0.499 RESID 30 (R): 0.332 -0.317 -3.039 -2.288 -2.240 -0.328 RESID 31 (S): -1.232 -0.113 -1.608 -1.997 -0.259 0.634 RESID 32 (D): 2.215 -0.492 -1.036 0.205 -2.077 -0.481 RESID 33 (Q): 5.188 -0.267 -1.045 -1.310 -2.608 0.177 RESID 34 (H): 0.365 0.216 -4.766 -1.934 -4.582 1.353 RESID 35 (I): -7.609 0.729 -3.286 -3.518 -2.337 -0.677 RESID 36 (Q): 0.434 0.035 -1.766 -1.443 -3.228 -0.452 RESID 37 (L): 1.840 0.402 -2.393 -2.271 -2.179 1.242 RESID 38 (Q): -2.563 -0.026 -1.792 -2.789 -0.663 1.223 RESID 39 (L): 3.970 0.258 -2.482 -0.914 -3.261 0.302 RESID 40 (S): -0.675 -0.009 -3.448 -1.846 -18.879 0.376 RESID 41 (A): -2.712 0.389 -2.114 -1.670 7.887 -0.123 RESID 42 (E): 2.039 0.036 -2.759 -2.753 -2.257 -0.733 RESID 43 (S): -0.906 -0.165 -2.306 -2.576 -3.166 0.163 RESID 44 (V): -1.140 -0.124 -1.199 -0.093 -1.522 -0.173 RESID 45 (G): -0.457 ----- -2.450 -1.269 ----- 0.537 RESID 46 (E): -3.044 0.716 -2.044 -3.758 -1.017 -0.140 RESID 47 (V): -3.405 0.840 -1.049 -2.844 -1.125 0.770 RESID 48 (Y): -3.999 0.450 -2.173 -3.210 -1.888 0.296 RESID 49 (I): -0.441 -0.006 -3.070 -1.431 3.518 1.208 RESID 50 (K): -4.422 -0.017 -1.578 -2.761 -1.167 1.341 RESID 51 (S): 1.089 -0.244 -0.798 -1.548 -3.779 0.869 RESID 52 (T): 5.062 -0.251 -2.303 -1.570 -3.588 -0.225 RESID 53 (E): 0.894 0.089 -2.704 -2.584 -1.561 -0.102 RESID 54 (T): -9.325 0.344 -1.887 -3.591 -0.537 0.001 RESID 55 (G): 1.522 ----- -3.144 -1.284 ----- -0.751 RESID 56 (Q): -3.289 -0.271 -3.159 -0.590 -1.229 -0.156 RESID 57 (Y): -0.782 -0.745 -2.633 -4.505 0.498 0.952 RESID 58 (L): -0.571 -0.226 -2.933 -2.055 -2.479 0.711 RESID 59 (A): -1.164 0.302 -2.419 -1.825 -1.059 0.244 RESID 60 (M): -7.366 0.007 -1.309 -2.145 -0.357 -0.929 RESID 61 (D): 2.671 -0.051 -1.454 -2.421 -2.691 1.019 RESID 62 (T): -4.712 -0.184 -3.380 -2.585 -2.026 -0.740 RESID 63 (D): 2.609 0.274 -2.464 -3.907 -2.641 0.200 RESID 64 (G): 3.573 ----- -2.322 -1.547 ----- 0.338 RESID 65 (L): 1.605 0.169 -1.527 -1.971 -2.487 1.224 RESID 66 (L): 4.108 0.222 -2.615 -2.079 -2.422 -1.254 RESID 67 (Y): -0.211 0.076 -4.051 -2.536 -1.974 0.736 RESID 68 (G): -3.160 ----- -2.825 -2.631 ----- 0.385 RESID 69 (S): 2.287 0.246 -1.202 -2.663 -1.665 1.045 RESID 70 (Q): 6.731 -0.223 -3.762 -0.955 -2.212 0.559 RESID 71 (T): -5.434 -0.065 ----- -3.781 ----- -0.086 RESID 72 (P): ----- -0.102 -2.687 -2.453 -4.949 ----- RESID 73 (N): -2.026 ----- ----- -1.460 ----- -0.357 RESID 74 (E): ----- 0.250 -1.654 -1.887 -2.071 0.223 RESID 75 (E): -0.602 0.115 -4.153 -1.838 -3.686 0.430 RESID 76 (C): -2.336 0.905 -3.737 -4.033 -2.065 0.399 RESID 77 (L): -3.196 0.702 -1.173 -3.328 0.022 -0.660 RESID 78 (F): 1.392 -0.094 -2.754 -1.601 -2.959 1.053 RESID 79 (L): 0.272 -0.196 -3.079 -2.669 -4.361 0.742 RESID 80 (E): 0.084 0.005 -2.449 -3.695 -0.339 0.055 RESID 81 (R): 4.581 -0.116 -2.208 -1.324 4.681 0.133 RESID 82 (L): 0.852 -0.010 -1.965 -1.546 -2.319 -0.305 RESID 83 (E): -11.521 0.370 -1.304 -4.040 2.011 -1.156 RESID 84 (E): -3.147 0.077 -1.419 -1.946 -1.272 -0.543 RESID 85 (N): 1.164 -0.049 -2.102 -2.843 -2.595 -0.258 RESID 86 (H): -7.129 -0.266 -3.440 -1.907 -6.735 0.325 RESID 87 (Y): -0.531 0.087 -3.289 -2.386 -0.494 -0.106 RESID 88 (N): 0.339 0.312 -2.442 -2.267 -0.737 1.373 RESID 89 (T): -5.264 -0.051 -2.807 -2.942 -1.337 -0.464 RESID 90 (Y): -4.442 0.313 -2.410 -1.908 -1.082 1.019 RESID 91 (I): -0.080 0.439 -2.477 -3.467 -4.055 -0.050 RESID 92 (S): -0.731 -0.229 -1.592 -2.670 -1.794 -0.404 RESID 93 (K): 4.035 -0.146 -1.631 -1.213 -1.620 0.063 RESID 94 (K): 2.758 -0.159 -3.289 -1.579 -2.024 0.481 RESID 95 (H): -3.926 0.104 0.014 -3.798 -1.162 -0.386 RESID 96 (A): 0.999 -0.335 0.078 0.469 -3.533 -0.119 RESID 97 (E): -0.734 -0.010 -2.748 -2.375 -2.562 0.191 RESID 98 (K): -0.752 -0.151 -1.890 -3.092 -2.672 -0.623 RESID 99 (N): -3.156 -0.713 -4.174 -1.865 -2.217 0.345 RESID 100 (W): -5.679 -0.389 -4.337 -1.156 -0.038 -1.424 RESID 101 (F): 3.508 0.514 -1.945 -3.383 -0.813 -0.147 RESID 102 (V): -0.839 -0.334 -0.855 -1.470 -2.365 -0.022 RESID 103 (G): 1.545 ----- -2.785 -0.907 ----- 0.734 RESID 104 (L): -1.415 0.257 -1.587 -2.498 -2.314 0.389 RESID 105 (K): -3.221 0.062 -0.811 -2.426 ----- 0.444 RESID 106 (K): 4.135 -0.299 -3.290 -1.861 -2.645 0.392 RESID 107 (N): -1.039 0.079 -1.209 -4.817 -2.949 -0.808 RESID 108 (G): 5.119 ----- -5.196 -2.145 ----- -0.127 RESID 109 (S): -8.176 0.351 -3.541 -5.041 -1.187 -0.705 RESID 110 (C): -1.922 -0.214 -2.881 0.108 9.118 0.332 RESID 111 (K): 5.386 0.052 -4.132 -3.464 -2.157 -0.160 RESID 112 (R): 3.781 -0.009 -2.828 -1.589 -2.613 0.335 RESID 113 (G): -3.218 ----- -4.127 -1.814 ----- 0.752 RESID 114 (P): ----- 0.139 -3.474 -1.722 ----- ----- RESID 115 (R): -0.492 0.313 -1.720 -5.336 -2.948 -0.137 RESID 116 (T): 1.892 0.645 -1.534 -2.387 -0.173 0.288 RESID 117 (H): -8.593 0.168 -2.443 -1.585 -1.502 -0.474 RESID 118 (Y): 4.148 -0.214 -3.084 -1.297 -8.533 0.462 RESID 119 (G): 6.722 ----- -0.890 -2.454 ----- -0.617 RESID 120 (Q): 0.147 -0.138 0.032 -1.365 -4.108 -0.751 RESID 121 (K): 1.728 -0.281 -5.646 -1.560 -3.073 0.020 RESID 122 (A): -6.568 -0.014 -6.650 -2.239 0.287 -0.412 RESID 123 (I): -10.631 1.054 -2.292 -4.893 -2.054 -1.683 RESID 124 (L): 1.398 0.434 -2.328 -3.407 -2.109 -0.104 RESID 125 (F): 2.420 0.145 -2.439 -1.701 -2.369 1.094 RESID 126 (L): 4.434 ----- ----- -4.244 ----- 1.393 RESID 127 (P): ----- 0.729 -1.613 -3.693 -2.528 ----- RESID 128 (L): 2.688 ----- 1.206 -2.401 ----- 1.668 RESID 129 (P): ----- 0.103 -2.679 -2.803 -2.365 ----- DATA CS_STAT_INFO N RMS: 3.751 ppm Count: 121 Average Difference: 0.494 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 133 Average Difference: -0.051 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 2.796 ppm Count: 122 Average Difference: 2.531 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 2.555 ppm Count: 128 Average Difference: 2.289 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 3.470 ppm Count: 104 Average Difference: 1.924 +/- 2.902 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 122 Average Difference: -0.137 +/- 0.702 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.235 -1.235 RESID 2 (K): HA 4.270 4.270 4.309 -0.039 RESID 2 (K): C 174.300 174.300 176.813 -2.513 RESID 2 (K): CA 51.913 51.913 57.715 -5.802 RESID 2 (K): H 7.955 7.955 8.230 -0.275 RESID 3 (K): N 131.140 131.140 119.937 11.203 RESID 3 (K): HA 4.600 4.600 4.618 -0.018 RESID 3 (K): CA 51.900 51.900 53.776 -1.876 RESID 3 (K): H 8.060 8.060 7.681 0.379 RESID 4 (P): HA 4.716 4.716 4.483 0.233 RESID 4 (P): C 172.359 172.359 175.851 -3.492 RESID 4 (P): CA 60.687 60.687 62.773 -2.087 RESID 4 (P): CB 30.627 30.627 32.173 -1.546 RESID 5 (K): N 119.100 119.100 118.777 0.323 RESID 5 (K): HA 5.062 5.062 5.032 0.030 RESID 5 (K): C 171.776 171.776 175.774 -3.998 RESID 5 (K): CA 51.445 51.445 54.262 -2.817 RESID 5 (K): CB 34.945 34.945 37.301 -2.356 RESID 5 (K): H 9.357 9.357 8.154 1.203 RESID 6 (L): N 117.400 117.400 122.998 -5.598 RESID 6 (L): HA 4.984 4.984 4.710 0.274 RESID 6 (L): C 174.676 174.676 176.600 -1.924 RESID 6 (L): CA 50.259 50.259 53.881 -3.622 RESID 6 (L): CB 41.472 41.472 43.217 -1.745 RESID 6 (L): H 8.944 8.944 8.838 0.106 RESID 7 (L): N 125.000 125.000 125.369 -0.369 RESID 7 (L): HA 5.083 5.083 4.603 0.480 RESID 7 (L): C 172.290 172.290 175.464 -3.174 RESID 7 (L): CA 53.596 53.596 54.407 -0.811 RESID 7 (L): H 10.297 10.297 8.891 1.406 RESID 8 (Y): N 125.000 125.000 127.016 -2.016 RESID 8 (Y): HA 4.592 4.592 4.741 -0.149 RESID 8 (Y): C 171.270 171.270 174.741 -3.471 RESID 8 (Y): CA 54.761 54.761 56.757 -1.996 RESID 8 (Y): CB 37.988 37.988 40.675 -2.687 RESID 8 (Y): H 8.483 8.483 8.319 0.164 RESID 9 (C): N 130.104 130.104 127.303 2.801 RESID 9 (C): HA 4.163 4.163 4.222 -0.059 RESID 9 (C): C 172.619 172.619 175.397 -2.778 RESID 9 (C): CA 55.588 55.588 57.077 -1.489 RESID 9 (C): CB 26.864 26.864 29.881 -3.017 RESID 9 (C): H 9.235 9.235 7.673 1.562 RESID 10 (S): N 122.600 122.600 123.460 -0.860 RESID 10 (S): HA 3.920 3.920 4.257 -0.337 RESID 10 (S): C 172.210 172.210 175.093 -2.883 RESID 10 (S): CA 57.853 57.853 59.912 -2.059 RESID 10 (S): CB 61.820 61.820 63.061 -1.241 RESID 10 (S): H 8.173 8.173 8.272 -0.099 RESID 11 (N): N 119.550 119.550 119.002 0.548 RESID 11 (N): HA 4.360 4.360 4.590 -0.230 RESID 11 (N): CA 52.430 52.430 55.042 -2.612 RESID 11 (N): H 7.450 7.450 7.616 -0.166 RESID 12 (G): N 109.300 109.300 106.136 3.164 RESID 12 (G): C 171.806 171.806 174.398 -2.592 RESID 12 (G): CA 41.915 41.915 45.368 -3.453 RESID 12 (G): H 7.096 7.096 7.926 -0.830 RESID 13 (G): N 109.300 109.300 107.834 1.466 RESID 13 (G): C 170.445 170.445 172.485 -2.040 RESID 13 (G): CA 44.272 44.272 44.229 0.043 RESID 13 (G): H 7.096 7.096 8.051 -0.955 RESID 14 (H): N 113.600 113.600 116.677 -3.077 RESID 14 (H): HA 4.104 4.104 5.082 -0.978 RESID 14 (H): C 171.281 171.281 174.165 -2.884 RESID 14 (H): CA 54.319 54.319 54.394 -0.075 RESID 14 (H): CB 31.792 31.792 32.103 -0.311 RESID 14 (H): H 6.302 6.302 7.449 -1.147 RESID 15 (F): N 120.700 120.700 120.242 0.458 RESID 15 (F): HA 5.390 5.390 5.283 0.107 RESID 15 (F): C 173.938 173.938 176.230 -2.292 RESID 15 (F): CA 54.273 54.273 57.255 -2.982 RESID 15 (F): CB 37.632 37.632 40.395 -2.763 RESID 15 (F): H 9.298 9.298 8.878 0.420 RESID 16 (L): N 124.700 124.700 124.372 0.328 RESID 16 (L): HA 4.394 4.394 4.364 0.030 RESID 16 (L): C 171.758 171.758 175.513 -3.755 RESID 16 (L): CA 54.440 54.440 55.313 -0.873 RESID 16 (L): CB 41.301 41.301 42.134 -0.833 RESID 16 (L): H 8.480 8.480 8.401 0.079 RESID 17 (R): N 126.971 126.971 127.735 -0.764 RESID 17 (R): HA 4.715 4.715 4.958 -0.243 RESID 17 (R): C 171.302 171.302 174.627 -3.325 RESID 17 (R): CA 53.301 53.301 54.474 -1.173 RESID 17 (R): CB 32.620 32.620 33.682 -1.062 RESID 17 (R): H 9.339 9.339 8.559 0.780 RESID 18 (I): N 120.966 120.966 125.713 -4.747 RESID 18 (I): HA 4.563 4.563 4.562 0.001 RESID 18 (I): C 173.747 173.747 174.896 -1.149 RESID 18 (I): CA 57.903 57.903 60.386 -2.483 RESID 18 (I): H 6.989 6.989 7.960 -0.971 RESID 19 (L): N 128.097 128.097 128.006 0.091 RESID 19 (L): CA 51.419 51.419 53.607 -2.188 RESID 19 (L): H 8.940 8.940 7.945 0.995 RESID 20 (P): HA 4.319 4.319 4.287 0.032 RESID 20 (P): C 173.966 173.966 176.884 -2.918 RESID 20 (P): CA 62.710 62.710 64.839 -2.129 RESID 20 (P): CB 29.518 29.518 31.722 -2.204 RESID 21 (D): N 114.000 114.000 114.816 -0.816 RESID 21 (D): HA 4.513 4.513 4.514 -0.001 RESID 21 (D): C 174.570 174.570 176.587 -2.017 RESID 21 (D): CA 51.361 51.361 54.461 -3.099 RESID 21 (D): CB 37.419 37.419 40.516 -3.097 RESID 21 (D): H 7.415 7.415 8.352 -0.937 RESID 22 (G): N 109.100 109.100 109.125 -0.025 RESID 22 (G): C 172.565 172.565 173.467 -0.902 RESID 22 (G): CA 43.166 43.166 44.623 -1.456 RESID 22 (G): H 8.404 8.404 7.694 0.710 RESID 23 (T): N 116.800 116.800 116.649 0.151 RESID 23 (T): HA 4.489 4.489 4.642 -0.153 RESID 23 (T): C 170.170 170.170 172.934 -2.764 RESID 23 (T): CA 61.304 61.304 61.762 -0.458 RESID 23 (T): CB 67.455 67.455 71.729 -4.274 RESID 23 (T): H 7.894 7.894 7.656 0.238 RESID 24 (V): N 123.100 123.100 129.121 -6.021 RESID 24 (V): HA 5.084 5.084 4.880 0.204 RESID 24 (V): C 171.629 171.629 174.895 -3.266 RESID 24 (V): CA 58.203 58.203 61.865 -3.662 RESID 24 (V): CB 31.847 31.847 31.960 -0.113 RESID 24 (V): H 7.792 7.792 8.538 -0.746 RESID 25 (D): N 131.200 131.200 125.040 6.160 RESID 25 (D): HA 4.313 4.313 4.817 -0.504 RESID 25 (D): C 170.281 170.281 174.555 -4.274 RESID 25 (D): CA 50.847 50.847 52.636 -1.789 RESID 25 (D): CB 38.730 38.730 44.380 -5.650 RESID 25 (D): H 8.906 8.906 8.487 0.419 RESID 26 (G): N 102.500 102.500 105.685 -3.185 RESID 26 (G): C 169.975 169.975 173.212 -3.237 RESID 26 (G): CA 42.057 42.057 43.971 -1.914 RESID 26 (G): H 7.891 7.891 8.399 -0.508 RESID 27 (T): N 112.700 112.700 115.360 -2.660 RESID 27 (T): HA 5.189 5.189 4.946 0.243 RESID 27 (T): C 170.554 170.554 175.171 -4.617 RESID 27 (T): CA 56.740 56.740 60.061 -3.321 RESID 27 (T): CB 67.326 67.326 70.774 -3.448 RESID 27 (T): H 8.529 8.529 8.078 0.451 RESID 28 (R): N 127.500 127.500 124.656 2.844 RESID 28 (R): HA 4.691 4.691 4.377 0.314 RESID 28 (R): C 173.450 173.450 176.545 -3.095 RESID 28 (R): CA 54.938 54.938 57.375 -2.437 RESID 28 (R): CB 37.260 37.260 30.752 6.508 RESID 28 (R): H 8.993 8.993 8.847 0.146 RESID 29 (D): N 121.000 121.000 121.130 -0.130 RESID 29 (D): HA 4.661 4.661 4.586 0.075 RESID 29 (D): C 172.275 172.275 176.532 -4.257 RESID 29 (D): CA 50.779 50.779 54.901 -4.122 RESID 29 (D): CB 38.511 38.511 41.670 -3.159 RESID 29 (D): H 8.323 8.323 7.746 0.577 RESID 30 (R): N 126.100 126.100 125.536 0.564 RESID 30 (R): HA 3.592 3.592 3.865 -0.273 RESID 30 (R): C 173.454 173.454 176.270 -2.816 RESID 30 (R): CA 54.924 54.924 57.349 -2.425 RESID 30 (R): CB 28.367 28.367 30.433 -2.066 RESID 30 (R): H 8.342 8.342 8.612 -0.270 RESID 31 (S): N 113.600 113.600 114.769 -1.169 RESID 31 (S): HA 4.397 4.397 4.487 -0.090 RESID 31 (S): C 171.758 171.758 173.275 -1.517 RESID 31 (S): CA 55.918 55.918 57.941 -2.023 RESID 31 (S): CB 61.807 61.807 62.256 -0.449 RESID 31 (S): H 8.379 8.379 8.093 0.286 RESID 32 (D): N 125.000 125.000 123.101 1.899 RESID 32 (D): HA 4.276 4.276 4.833 -0.557 RESID 32 (D): C 174.497 174.497 175.520 -1.023 RESID 32 (D): CA 53.116 53.116 52.490 0.626 RESID 32 (D): CB 41.585 41.585 44.207 -2.622 RESID 32 (D): H 7.105 7.105 7.617 -0.512 RESID 33 (Q): N 124.700 124.700 118.772 5.928 RESID 33 (Q): HA 4.061 4.061 4.397 -0.336 RESID 33 (Q): C 174.900 174.900 176.423 -1.523 RESID 33 (Q): CA 55.127 55.127 56.682 -1.555 RESID 33 (Q): CB 26.601 26.601 29.479 -2.878 RESID 33 (Q): H 8.775 8.775 8.533 0.242 RESID 34 (H): N 116.700 116.700 117.176 -0.476 RESID 34 (H): HA 4.885 4.885 4.626 0.259 RESID 34 (H): C 172.307 172.307 176.773 -4.466 RESID 34 (H): CA 55.739 55.739 57.798 -2.059 RESID 34 (H): CB 26.065 26.065 30.149 -4.084 RESID 34 (H): H 9.681 9.681 8.336 1.345 RESID 35 (I): N 108.600 108.600 114.874 -6.274 RESID 35 (I): HA 5.114 5.114 4.464 0.650 RESID 35 (I): C 172.249 172.249 175.613 -3.364 RESID 35 (I): CA 58.395 58.395 61.448 -3.053 RESID 35 (I): CB 35.989 35.989 38.496 -2.507 RESID 35 (I): H 6.711 6.711 7.611 -0.900 RESID 36 (Q): N 120.018 120.018 119.596 0.422 RESID 36 (Q): HA 4.261 4.261 4.164 0.097 RESID 36 (Q): C 172.952 172.952 174.845 -1.893 RESID 36 (Q): CA 55.111 55.111 56.690 -1.579 RESID 36 (Q): CB 25.190 25.190 28.706 -3.516 RESID 36 (Q): H 7.178 7.178 7.695 -0.517 RESID 37 (L): N 127.600 127.600 124.438 3.162 RESID 37 (L): HA 5.315 5.315 4.961 0.354 RESID 37 (L): C 172.877 172.877 175.087 -2.210 RESID 37 (L): CA 51.329 51.329 53.461 -2.132 RESID 37 (L): CB 42.165 42.165 45.300 -3.135 RESID 37 (L): H 9.110 9.110 7.856 1.254 RESID 38 (Q): N 120.583 120.583 122.922 -2.339 RESID 38 (Q): HA 4.623 4.623 4.695 -0.072 RESID 38 (Q): C 172.676 172.676 174.176 -1.500 RESID 38 (Q): CA 51.810 51.810 54.420 -2.610 RESID 38 (Q): CB 29.259 29.259 29.990 -0.731 RESID 38 (Q): H 9.556 9.556 8.832 0.724 RESID 39 (L): N 131.700 131.700 129.264 2.436 RESID 39 (L): HA 5.506 5.506 5.221 0.285 RESID 39 (L): C 174.601 174.601 176.424 -1.823 RESID 39 (L): CA 53.062 53.062 54.137 -1.075 RESID 39 (L): CB 40.765 40.765 43.165 -2.400 RESID 39 (L): H 8.926 8.926 8.740 0.186 RESID 40 (S): N 115.900 115.900 118.179 -2.279 RESID 40 (S): HA 4.676 4.676 5.032 -0.356 RESID 40 (S): C 170.046 170.046 173.683 -3.637 RESID 40 (S): CA 54.925 54.925 56.664 -1.739 RESID 40 (S): CB 46.694 46.694 65.698 -19.004 RESID 40 (S): H 8.569 8.569 8.045 0.524 RESID 41 (A): N 125.900 125.900 128.415 -2.515 RESID 41 (A): HA 5.016 5.016 4.979 0.037 RESID 41 (A): C 175.352 175.352 177.478 -2.126 RESID 41 (A): CA 49.309 49.309 50.971 -1.662 RESID 41 (A): CB 27.376 27.376 19.706 7.670 RESID 41 (A): H 8.357 8.357 8.792 -0.435 RESID 42 (E): N 125.400 125.400 122.970 2.430 RESID 42 (E): HA 4.444 4.444 4.513 -0.069 RESID 42 (E): C 174.014 174.014 176.746 -2.732 RESID 42 (E): CA 54.611 54.611 57.051 -2.440 RESID 42 (E): CB 28.181 28.181 30.780 -2.599 RESID 42 (E): H 8.485 8.485 8.905 -0.420 RESID 43 (S): N 113.900 113.900 115.264 -1.364 RESID 43 (S): HA 4.516 4.516 4.674 -0.158 RESID 43 (S): C 171.119 171.119 173.386 -2.267 RESID 43 (S): CA 55.014 55.014 57.621 -2.607 RESID 43 (S): CB 61.687 61.687 64.981 -3.294 RESID 43 (S): H 8.020 8.020 7.828 0.192 RESID 44 (V): N 121.100 121.100 122.325 -1.225 RESID 44 (V): HA 3.868 3.868 3.889 -0.021 RESID 44 (V): C 175.533 175.533 176.561 -1.028 RESID 44 (V): CA 62.838 62.838 62.929 -0.091 RESID 44 (V): CB 28.991 28.991 30.796 -1.805 RESID 44 (V): H 8.113 8.113 8.260 -0.147 RESID 45 (G): N 115.545 115.545 116.275 -0.730 RESID 45 (G): C 170.948 170.948 173.086 -2.138 RESID 45 (G): CA 43.553 43.553 44.921 -1.368 RESID 45 (G): H 8.807 8.807 8.462 0.345 RESID 46 (E): N 121.200 121.200 119.491 1.709 RESID 46 (E): HA 5.442 5.442 5.295 0.147 RESID 46 (E): C 173.583 173.583 174.409 -0.826 RESID 46 (E): CA 52.751 52.751 55.414 -2.663 RESID 46 (E): CB 29.432 29.432 33.425 -3.994 RESID 46 (E): H 7.985 7.985 7.651 0.334 RESID 47 (V): N 116.400 116.400 119.876 -3.476 RESID 47 (V): HA 5.505 5.505 5.099 0.406 RESID 47 (V): C 172.960 172.960 173.761 -0.801 RESID 47 (V): CA 56.846 56.846 59.526 -2.680 RESID 47 (V): CB 33.714 33.714 35.334 -1.620 RESID 47 (V): H 9.560 9.560 8.928 0.632 RESID 48 (Y): N 117.400 117.400 121.566 -4.166 RESID 48 (Y): HA 5.290 5.290 4.997 0.293 RESID 48 (Y): C 173.423 173.423 175.676 -2.253 RESID 48 (Y): CA 54.331 54.331 57.061 -2.730 RESID 48 (Y): CB 39.296 39.296 40.135 -0.839 RESID 48 (Y): H 8.415 8.415 8.289 0.126 RESID 49 (I): N 123.100 123.100 126.913 -3.813 RESID 49 (I): HA 4.341 4.341 4.231 0.110 RESID 49 (I): C 170.853 170.853 174.434 -3.581 RESID 49 (I): CA 59.573 59.573 61.214 -1.641 RESID 49 (I): CB 40.504 40.504 37.268 3.236 RESID 49 (I): H 10.532 10.532 9.184 1.348 RESID 50 (K): N 122.800 122.800 128.191 -5.391 RESID 50 (K): HA 4.991 4.991 5.006 -0.015 RESID 50 (K): C 173.759 173.759 175.327 -1.568 RESID 50 (K): CA 51.179 51.179 53.627 -2.448 RESID 50 (K): CB 34.816 34.816 36.190 -1.374 RESID 50 (K): H 9.111 9.111 7.959 1.152 RESID 51 (S): N 117.579 117.579 116.891 0.688 RESID 51 (S): HA 4.666 4.666 5.020 -0.354 RESID 51 (S): C 175.084 175.084 176.120 -1.036 RESID 51 (S): CA 55.043 55.043 57.064 -2.021 RESID 51 (S): CB 61.065 61.065 64.578 -3.513 RESID 51 (S): H 8.920 8.920 8.162 0.758 RESID 52 (T): N 123.200 123.200 115.940 7.260 RESID 52 (T): HA 3.996 3.996 4.261 -0.265 RESID 52 (T): C 173.566 173.566 176.003 -2.437 RESID 52 (T): CA 62.792 62.792 64.008 -1.216 RESID 52 (T): CB 65.611 65.611 69.275 -3.664 RESID 52 (T): H 8.342 8.342 8.416 -0.074 RESID 53 (E): N 122.000 122.000 121.194 0.806 RESID 53 (E): HA 4.311 4.311 4.191 0.120 RESID 53 (E): C 175.327 175.327 178.125 -2.798 RESID 53 (E): CA 55.889 55.889 58.498 -2.608 RESID 53 (E): CB 28.359 28.359 29.787 -1.428 RESID 53 (E): H 8.312 8.312 8.534 -0.222 RESID 54 (T): N 103.100 103.100 112.263 -9.163 RESID 54 (T): HA 4.681 4.681 4.282 0.399 RESID 54 (T): C 173.942 173.942 175.684 -1.742 RESID 54 (T): CA 58.555 58.555 62.770 -4.215 RESID 54 (T): CB 69.030 69.030 69.640 -0.610 RESID 54 (T): H 7.724 7.724 7.864 -0.140 RESID 55 (G): N 110.700 110.700 108.997 1.703 RESID 55 (G): C 170.694 170.694 173.592 -2.898 RESID 55 (G): CA 43.594 43.594 44.771 -1.177 RESID 55 (G): H 7.643 7.643 8.257 -0.614 RESID 56 (Q): N 115.000 115.000 118.342 -3.342 RESID 56 (Q): HA 4.311 4.311 4.633 -0.322 RESID 56 (Q): C 172.141 172.141 175.466 -3.325 RESID 56 (Q): CA 53.898 53.898 54.504 -0.606 RESID 56 (Q): CB 30.456 30.456 31.578 -1.122 RESID 56 (Q): H 7.281 7.281 7.494 -0.213 RESID 57 (Y): N 119.400 119.400 121.177 -1.777 RESID 57 (Y): HA 4.128 4.128 4.855 -0.727 RESID 57 (Y): C 173.320 173.320 175.890 -2.570 RESID 57 (Y): CA 53.356 53.356 58.347 -4.991 RESID 57 (Y): CB 40.466 40.466 39.721 0.745 RESID 57 (Y): H 9.254 9.254 8.446 0.808 RESID 58 (L): N 123.600 123.600 123.985 -0.385 RESID 58 (L): HA 4.128 4.128 4.455 -0.327 RESID 58 (L): C 172.320 172.320 175.351 -3.031 RESID 58 (L): CA 53.256 53.256 55.252 -1.996 RESID 58 (L): CB 40.466 40.466 43.216 -2.750 RESID 58 (L): H 9.126 9.126 8.712 0.414 RESID 59 (A): N 126.947 126.947 127.355 -0.408 RESID 59 (A): HA 5.124 5.124 4.811 0.313 RESID 59 (A): C 172.722 172.722 175.161 -2.439 RESID 59 (A): CA 48.450 48.450 50.151 -1.700 RESID 59 (A): CB 21.261 21.261 22.366 -1.105 RESID 59 (A): H 8.656 8.656 8.501 0.155 RESID 60 (M): N 116.602 116.602 121.857 -5.255 RESID 60 (M): HA 5.527 5.527 5.658 -0.131 RESID 60 (M): C 173.753 173.753 175.018 -1.265 RESID 60 (M): CA 52.251 52.251 54.380 -2.129 RESID 60 (M): CB 35.046 35.046 35.868 -0.822 RESID 60 (M): H 7.521 7.521 8.602 -1.081 RESID 61 (D): N 128.445 128.445 125.824 2.621 RESID 61 (D): HA 5.046 5.046 5.268 -0.222 RESID 61 (D): C 175.800 175.800 177.527 -1.727 RESID 61 (D): CA 51.480 51.480 53.272 -1.792 RESID 61 (D): CB 39.346 39.346 41.738 -2.392 RESID 61 (D): H 9.159 9.159 8.343 0.816 RESID 62 (T): N 107.806 107.806 112.197 -4.391 RESID 62 (T): HA 4.134 4.134 4.229 -0.095 RESID 62 (T): C 172.355 172.355 175.904 -3.549 RESID 62 (T): CA 62.626 62.626 65.652 -3.026 RESID 62 (T): CB 66.955 66.955 69.136 -2.181 RESID 62 (T): H 7.972 7.972 8.603 -0.631 RESID 63 (D): N 119.831 119.831 118.895 0.936 RESID 63 (D): HA 4.964 4.964 4.638 0.326 RESID 63 (D): C 174.438 174.438 176.851 -2.413 RESID 63 (D): CA 51.865 51.865 55.516 -3.651 RESID 63 (D): CB 39.182 39.182 41.389 -2.207 RESID 63 (D): H 8.333 8.333 7.796 0.537 RESID 64 (G): N 109.142 109.142 106.355 2.787 RESID 64 (G): C 171.248 171.248 172.981 -1.733 RESID 64 (G): CA 42.923 42.923 44.427 -1.504 RESID 64 (G): H 8.264 8.264 8.052 0.212 RESID 65 (L): N 123.137 123.137 120.056 3.081 RESID 65 (L): HA 4.529 4.529 4.650 -0.121 RESID 65 (L): C 174.507 174.507 175.654 -1.147 RESID 65 (L): CA 52.224 52.224 53.013 -0.789 RESID 65 (L): CB 40.557 40.557 45.938 -5.381 RESID 65 (L): H 8.636 8.636 7.412 1.224 RESID 66 (L): N 124.493 124.493 121.721 2.772 RESID 66 (L): HA 5.714 5.714 5.376 0.338 RESID 66 (L): C 174.070 174.070 176.765 -2.695 RESID 66 (L): CA 51.635 51.635 54.088 -2.453 RESID 66 (L): CB 40.474 40.474 42.513 -2.039 RESID 66 (L): H 7.431 7.431 8.835 -1.404 RESID 67 (Y): N 120.360 120.360 121.870 -1.510 RESID 67 (Y): HA 5.023 5.023 4.856 0.167 RESID 67 (Y): C 169.640 169.640 173.646 -4.006 RESID 67 (Y): CA 54.076 54.076 56.060 -1.984 RESID 67 (Y): CB 38.903 38.903 40.431 -1.528 RESID 67 (Y): H 9.237 9.237 8.445 0.792 RESID 68 (G): N 105.646 105.646 108.033 -2.387 RESID 68 (G): C 170.551 170.551 173.204 -2.653 RESID 68 (G): CA 41.569 41.569 44.249 -2.680 RESID 68 (G): H 8.928 8.928 8.604 0.324 RESID 69 (S): N 120.100 120.100 117.922 2.178 RESID 69 (S): HA 4.966 4.966 4.825 0.141 RESID 69 (S): C 174.219 174.219 175.361 -1.142 RESID 69 (S): CA 53.737 53.737 56.330 -2.593 RESID 69 (S): CB 63.042 63.042 65.232 -2.190 RESID 69 (S): H 9.608 9.608 8.439 1.169 RESID 70 (Q): N 127.339 127.339 121.120 6.219 RESID 70 (Q): HA 4.286 4.286 4.455 -0.169 RESID 70 (Q): C 173.241 173.241 177.200 -3.959 RESID 70 (Q): CA 56.139 56.139 57.512 -1.373 RESID 70 (Q): CB 27.092 27.092 29.155 -2.063 RESID 70 (Q): H 9.343 9.343 8.739 0.604 RESID 71 (T): N 108.100 108.100 113.353 -5.253 RESID 71 (T): HA 4.780 4.780 4.732 0.048 RESID 71 (T): CA 55.203 55.203 58.999 -3.796 RESID 71 (T): H 7.532 7.532 7.807 -0.275 RESID 72 (P): HA 4.173 4.173 4.131 0.042 RESID 72 (P): C 172.920 172.920 175.438 -2.518 RESID 72 (P): CA 60.050 60.050 62.383 -2.333 RESID 72 (P): CB 26.678 26.678 31.634 -4.956 RESID 73 (N): N 119.200 119.200 119.083 0.117 RESID 73 (N): CA 49.994 49.994 51.658 -1.665 RESID 73 (N): H 7.321 7.321 7.662 -0.341 RESID 74 (E): HA 4.130 4.130 3.946 0.184 RESID 74 (E): C 176.352 176.352 177.742 -1.390 RESID 74 (E): CA 57.131 57.131 59.138 -2.007 RESID 74 (E): CB 27.005 27.005 29.105 -2.100 RESID 74 (E): H 9.030 9.030 8.833 0.197 RESID 75 (E): N 119.200 119.200 120.129 -0.929 RESID 75 (E): HA 4.206 4.206 4.181 0.025 RESID 75 (E): C 173.866 173.866 177.848 -3.982 RESID 75 (E): CA 56.343 56.343 58.142 -1.798 RESID 75 (E): CB 26.028 26.028 29.845 -3.817 RESID 75 (E): H 8.574 8.574 7.955 0.619 RESID 76 (C): N 113.800 113.800 116.389 -2.589 RESID 76 (C): HA 5.426 5.426 4.384 1.042 RESID 76 (C): C 170.849 170.849 173.903 -3.054 RESID 76 (C): CA 55.635 55.635 60.319 -4.684 RESID 76 (C): CB 26.036 26.036 28.094 -2.058 RESID 76 (C): H 7.727 7.727 7.552 0.175 RESID 77 (L): N 118.069 118.069 122.345 -4.276 RESID 77 (L): HA 4.555 4.555 3.809 0.746 RESID 77 (L): C 173.882 173.882 174.732 -0.850 RESID 77 (L): CA 51.793 51.793 54.869 -3.076 RESID 77 (L): CB 42.123 42.123 41.596 0.527 RESID 77 (L): H 6.241 6.241 6.910 -0.669 RESID 78 (F): N 122.377 122.377 122.470 -0.093 RESID 78 (F): HA 5.169 5.169 5.340 -0.171 RESID 78 (F): C 171.853 171.853 175.031 -3.178 RESID 78 (F): CA 54.917 54.917 56.078 -1.161 RESID 78 (F): CB 40.597 40.597 42.539 -1.942 RESID 78 (F): H 9.067 9.067 8.065 1.002 RESID 79 (L): N 122.126 122.126 122.268 -0.142 RESID 79 (L): HA 4.686 4.686 5.011 -0.325 RESID 79 (L): C 173.055 173.055 176.365 -3.310 RESID 79 (L): CA 51.232 51.232 53.849 -2.617 RESID 79 (L): CB 38.511 38.511 42.874 -4.363 RESID 79 (L): H 9.958 9.958 9.175 0.783 RESID 80 (E): N 126.300 126.300 125.897 0.403 RESID 80 (E): HA 4.832 4.832 4.465 0.367 RESID 80 (E): C 173.355 173.355 175.930 -2.575 RESID 80 (E): CA 52.558 52.558 56.542 -3.984 RESID 80 (E): CB 30.892 30.892 30.393 0.499 RESID 80 (E): H 8.347 8.347 8.839 -0.492 RESID 81 (R): N 129.522 129.522 124.429 5.093 RESID 81 (R): HA 4.659 4.659 4.677 -0.018 RESID 81 (R): C 172.258 172.258 174.577 -2.319 RESID 81 (R): CA 52.288 52.288 53.713 -1.425 RESID 81 (R): CB 38.588 38.588 33.552 5.036 RESID 81 (R): H 8.840 8.840 8.273 0.567 RESID 82 (L): N 125.700 125.700 123.498 2.202 RESID 82 (L): HA 4.875 4.875 4.913 -0.038 RESID 82 (L): C 174.567 174.567 176.394 -1.827 RESID 82 (L): CA 52.631 52.631 53.889 -1.258 RESID 82 (L): CB 40.304 40.304 42.898 -2.594 RESID 82 (L): H 8.347 8.347 8.661 -0.314 RESID 83 (E): N 116.100 116.100 127.018 -10.918 RESID 83 (E): HA 4.974 4.974 4.621 0.353 RESID 83 (E): C 174.885 174.885 175.851 -0.966 RESID 83 (E): CA 51.723 51.723 55.447 -3.724 RESID 83 (E): CB 33.703 33.703 31.464 2.239 RESID 83 (E): H 7.204 7.204 8.468 -1.264 RESID 84 (E): N 120.300 120.300 124.353 -4.053 RESID 84 (E): HA 4.112 4.112 4.021 0.091 RESID 84 (E): C 174.261 174.261 175.523 -1.262 RESID 84 (E): CA 55.553 55.553 57.396 -1.843 RESID 84 (E): CB 27.117 27.117 28.258 -1.141 RESID 84 (E): H 8.626 8.626 9.164 -0.538 RESID 85 (N): N 114.800 114.800 113.668 1.132 RESID 85 (N): HA 4.343 4.343 4.405 -0.062 RESID 85 (N): C 172.203 172.203 174.373 -2.170 RESID 85 (N): CA 51.788 51.788 54.556 -2.768 RESID 85 (N): CB 35.301 35.301 37.785 -2.484 RESID 85 (N): H 8.429 8.429 8.663 -0.234 RESID 86 (H): N 108.737 108.737 115.582 -6.845 RESID 86 (H): HA 4.260 4.260 4.534 -0.274 RESID 86 (H): C 171.039 171.039 174.356 -3.317 RESID 86 (H): CA 55.255 55.255 57.244 -1.989 RESID 86 (H): CB 24.858 24.858 31.628 -6.770 RESID 86 (H): H 8.081 8.081 7.754 0.327 RESID 87 (Y): N 117.738 117.738 117.413 0.325 RESID 87 (Y): HA 4.836 4.836 4.626 0.210 RESID 87 (Y): C 171.983 171.983 175.372 -3.389 RESID 87 (Y): CA 56.163 56.163 58.433 -2.270 RESID 87 (Y): CB 38.643 38.643 39.754 -1.111 RESID 87 (Y): H 7.632 7.632 7.819 -0.187 RESID 88 (N): N 118.891 118.891 117.921 0.970 RESID 88 (N): HA 5.837 5.837 5.641 0.196 RESID 88 (N): C 172.471 172.471 174.778 -2.307 RESID 88 (N): CA 50.063 50.063 51.955 -1.892 RESID 88 (N): CB 40.242 40.242 41.777 -1.535 RESID 88 (N): H 9.840 9.840 8.601 1.239 RESID 89 (T): N 108.521 108.521 113.950 -5.429 RESID 89 (T): HA 5.127 5.127 5.014 0.113 RESID 89 (T): C 170.548 170.548 173.439 -2.891 RESID 89 (T): CA 57.357 57.357 60.457 -3.100 RESID 89 (T): CB 70.868 70.868 71.620 -0.752 RESID 89 (T): H 8.380 8.380 8.613 -0.233 RESID 90 (Y): N 119.000 119.000 125.116 -6.116 RESID 90 (Y): HA 5.472 5.472 5.159 0.313 RESID 90 (Y): C 172.442 172.442 175.281 -2.839 RESID 90 (Y): CA 55.106 55.106 56.972 -1.866 RESID 90 (Y): CB 39.047 39.047 38.687 0.360 RESID 90 (Y): H 10.247 10.247 9.082 1.165 RESID 91 (I): N 122.546 122.546 123.106 -0.560 RESID 91 (I): HA 4.673 4.673 4.348 0.325 RESID 91 (I): C 172.924 172.924 175.962 -3.038 RESID 91 (I): CA 56.346 56.346 60.522 -4.176 RESID 91 (I): CB 36.627 36.627 39.866 -3.239 RESID 91 (I): H 8.781 8.781 8.603 0.178 RESID 92 (S): N 120.200 120.200 121.059 -0.859 RESID 92 (S): HA 4.016 4.016 4.573 -0.557 RESID 92 (S): C 172.863 172.863 174.458 -1.595 RESID 92 (S): CA 55.781 55.781 58.519 -2.738 RESID 92 (S): CB 62.382 62.382 64.548 -2.166 RESID 92 (S): H 8.191 8.191 8.210 -0.019 RESID 93 (K): N 130.618 130.618 126.094 4.524 RESID 93 (K): HA 3.779 3.779 3.970 -0.191 RESID 93 (K): C 176.938 176.938 178.940 -2.002 RESID 93 (K): CA 57.942 57.942 59.355 -1.413 RESID 93 (K): CB 30.889 30.889 32.489 -1.600 RESID 93 (K): H 7.993 7.993 8.217 -0.224 RESID 94 (K): N 120.044 120.044 116.978 3.066 RESID 94 (K): HA 3.851 3.851 3.983 -0.132 RESID 94 (K): C 174.491 174.491 177.822 -3.331 RESID 94 (K): CA 55.868 55.868 57.668 -1.800 RESID 94 (K): CB 30.329 30.329 32.321 -1.992 RESID 94 (K): H 8.616 8.616 8.271 0.345 RESID 95 (H): N 114.486 114.486 118.216 -3.730 RESID 95 (H): HA 4.604 4.604 4.530 0.074 RESID 95 (H): C 173.734 173.734 173.655 0.079 RESID 95 (H): CA 51.180 51.180 54.697 -3.517 RESID 95 (H): CB 26.844 26.844 27.994 -1.150 RESID 95 (H): H 7.249 7.249 7.608 -0.359 RESID 96 (A): N 125.204 125.204 123.854 1.350 RESID 96 (A): HA 4.131 4.131 4.343 -0.211 RESID 96 (A): C 178.508 178.508 179.215 -0.707 RESID 96 (A): CA 53.758 53.758 53.864 -0.106 RESID 96 (A): CB 16.578 16.578 19.900 -3.322 RESID 96 (A): H 7.104 7.104 7.343 -0.239 RESID 97 (E): N 118.007 118.007 119.827 -1.820 RESID 97 (E): HA 4.063 4.063 4.034 0.029 RESID 97 (E): C 174.813 174.813 177.563 -2.750 RESID 97 (E): CA 56.153 56.153 58.500 -2.347 RESID 97 (E): CB 26.241 26.241 28.462 -2.221 RESID 97 (E): H 8.857 8.857 8.757 0.100 RESID 98 (K): N 116.241 116.241 117.321 -1.080 RESID 98 (K): HA 4.280 4.280 4.360 -0.080 RESID 98 (K): C 173.361 173.361 175.202 -1.841 RESID 98 (K): CA 52.852 52.852 55.886 -3.034 RESID 98 (K): CB 29.959 29.959 32.183 -2.224 RESID 98 (K): H 7.196 7.196 7.699 -0.503 RESID 99 (N): N 113.000 113.000 115.936 -2.936 RESID 99 (N): HA 3.772 3.772 4.233 -0.461 RESID 99 (N): C 170.506 170.506 173.972 -3.466 RESID 99 (N): CA 52.240 52.240 53.819 -1.579 RESID 99 (N): CB 35.289 35.289 36.705 -1.416 RESID 99 (N): H 7.842 7.842 7.590 0.252 RESID 100 (W): N 116.000 116.000 119.247 -3.247 RESID 100 (W): HA 4.816 4.816 5.126 -0.310 RESID 100 (W): C 171.701 171.701 175.437 -3.736 RESID 100 (W): CA 53.179 53.179 54.237 -1.058 RESID 100 (W): CB 28.228 28.228 28.794 -0.566 RESID 100 (W): H 6.369 6.369 7.440 -1.071 RESID 101 (F): N 124.185 124.185 120.940 3.245 RESID 101 (F): HA 5.373 5.373 5.247 0.126 RESID 101 (F): C 175.044 175.044 176.771 -1.727 RESID 101 (F): CA 55.472 55.472 56.336 -0.863 RESID 101 (F): CB 39.220 39.220 41.605 -2.385 RESID 101 (F): H 8.026 8.026 8.354 -0.328 RESID 102 (V): N 120.282 120.282 121.091 -0.809 RESID 102 (V): HA 3.939 3.939 4.277 -0.338 RESID 102 (V): C 174.220 174.220 175.263 -1.043 RESID 102 (V): CA 60.975 60.975 61.971 -0.996 RESID 102 (V): CB 30.243 30.243 31.760 -1.517 RESID 102 (V): H 8.499 8.499 8.243 0.256 RESID 103 (G): N 114.668 114.668 114.496 0.172 RESID 103 (G): C 169.388 169.388 172.223 -2.835 RESID 103 (G): CA 43.802 43.802 43.675 0.127 RESID 103 (G): H 8.996 8.996 8.115 0.881 RESID 104 (L): N 119.100 119.100 119.730 -0.630 RESID 104 (L): HA 4.959 4.959 4.924 0.035 RESID 104 (L): C 174.252 174.252 175.874 -1.622 RESID 104 (L): CA 51.207 51.207 53.669 -2.462 RESID 104 (L): CB 43.579 43.579 46.076 -2.497 RESID 104 (L): H 8.118 8.118 7.763 0.355 RESID 105 (K): N 118.900 118.900 121.595 -2.695 RESID 105 (K): HA 4.215 4.215 4.161 0.054 RESID 105 (K): C 176.404 176.404 177.828 -1.424 RESID 105 (K): CA 54.035 54.035 56.457 -2.422 RESID 105 (K): H 8.847 8.847 8.471 0.376 RESID 106 (K): N 122.172 122.172 120.008 2.164 RESID 106 (K): HA 3.624 3.624 3.920 -0.296 RESID 106 (K): C 174.499 174.499 177.850 -3.351 RESID 106 (K): CA 57.672 57.672 59.496 -1.824 RESID 106 (K): CB 29.780 29.780 32.353 -2.573 RESID 106 (K): H 8.980 8.980 8.511 0.469 RESID 107 (N): N 112.743 112.743 113.855 -1.112 RESID 107 (N): HA 4.678 4.678 4.535 0.143 RESID 107 (N): C 174.511 174.511 176.017 -1.506 RESID 107 (N): CA 49.523 49.523 54.759 -5.236 RESID 107 (N): CB 35.121 35.121 38.669 -3.548 RESID 107 (N): H 7.352 7.352 8.191 -0.839 RESID 108 (G): N 109.900 109.900 103.416 6.484 RESID 108 (G): C 169.305 169.305 174.334 -5.029 RESID 108 (G): CA 42.207 42.207 44.381 -2.174 RESID 108 (G): H 7.656 7.656 7.837 -0.181 RESID 109 (S): N 112.357 112.357 119.671 -7.314 RESID 109 (S): HA 4.755 4.755 4.370 0.385 RESID 109 (S): C 171.244 171.244 174.361 -3.117 RESID 109 (S): CA 55.139 55.139 60.060 -4.921 RESID 109 (S): CB 62.749 62.749 63.789 -1.040 RESID 109 (S): H 7.280 7.280 8.152 -0.872 RESID 110 (C): N 119.883 119.883 120.611 -0.728 RESID 110 (C): HA 4.296 4.296 4.533 -0.237 RESID 110 (C): C 172.131 172.131 174.977 -2.846 RESID 110 (C): CA 57.858 57.858 57.741 0.117 RESID 110 (C): CB 37.322 37.322 28.378 8.944 RESID 110 (C): H 9.070 9.070 8.612 0.458 RESID 111 (K): N 128.642 128.642 123.757 4.885 RESID 111 (K): HA 4.380 4.380 4.382 -0.002 RESID 111 (K): C 172.265 172.265 176.418 -4.153 RESID 111 (K): CA 52.117 52.117 55.367 -3.250 RESID 111 (K): CB 30.980 30.980 33.376 -2.396 RESID 111 (K): H 8.095 8.095 8.294 -0.199 RESID 112 (R): N 124.700 124.700 120.747 3.953 RESID 112 (R): HA 4.252 4.252 4.643 -0.391 RESID 112 (R): C 175.240 175.240 178.029 -2.789 RESID 112 (R): CA 54.295 54.295 55.828 -1.533 RESID 112 (R): CB 28.927 28.927 31.421 -2.494 RESID 112 (R): H 8.566 8.566 8.309 0.257 RESID 113 (G): N 106.636 106.636 109.156 -2.520 RESID 113 (G): C 169.610 169.610 172.993 -3.383 RESID 113 (G): CA 44.552 44.552 46.101 -1.549 RESID 113 (G): H 9.408 9.408 7.893 1.515 RESID 114 (P): HA 4.321 4.321 4.231 0.090 RESID 114 (P): C 174.543 174.543 178.174 -3.631 RESID 114 (P): CA 62.529 62.529 64.371 -1.842 RESID 115 (R): N 114.500 114.500 114.523 -0.023 RESID 115 (R): HA 4.508 4.508 4.272 0.236 RESID 115 (R): C 174.680 174.680 176.580 -1.900 RESID 115 (R): CA 52.011 52.011 56.890 -4.879 RESID 115 (R): CB 27.143 27.143 30.221 -3.078 RESID 115 (R): H 8.067 8.067 8.249 -0.182 RESID 116 (T): N 111.716 111.716 111.814 -0.098 RESID 116 (T): HA 5.198 5.198 4.446 0.752 RESID 116 (T): C 172.573 172.573 174.237 -1.664 RESID 116 (T): CA 58.712 58.712 61.693 -2.981 RESID 116 (T): CB 70.086 70.086 69.953 0.133 RESID 116 (T): H 7.643 7.643 7.459 0.184 RESID 117 (H): N 112.914 112.914 121.754 -8.840 RESID 117 (H): HA 4.868 4.868 4.912 -0.044 RESID 117 (H): C 170.344 170.344 172.897 -2.553 RESID 117 (H): CA 53.291 53.291 54.653 -1.362 RESID 117 (H): CB 29.133 29.133 30.964 -1.831 RESID 117 (H): H 7.091 7.091 7.809 -0.718 RESID 118 (Y): N 123.051 123.051 119.710 3.341 RESID 118 (Y): HA 3.897 3.897 4.204 -0.307 RESID 118 (Y): C 174.446 174.446 177.339 -2.893 RESID 118 (Y): CA 58.801 58.801 60.373 -1.572 RESID 118 (Y): CB 29.959 29.959 38.534 -8.575 RESID 118 (Y): H 9.020 9.020 8.634 0.386 RESID 119 (G): N 116.885 116.885 111.731 5.154 RESID 119 (G): C 172.439 172.439 173.489 -1.050 RESID 119 (G): CA 42.599 42.599 44.607 -2.008 RESID 119 (G): H 7.999 7.999 8.436 -0.437 RESID 120 (Q): N 118.266 118.266 118.370 -0.104 RESID 120 (Q): HA 4.262 4.262 4.390 -0.128 RESID 120 (Q): C 174.995 174.995 175.207 -0.212 RESID 120 (Q): CA 52.617 52.617 54.359 -1.742 RESID 120 (Q): CB 27.324 27.324 31.124 -3.800 RESID 120 (Q): H 7.003 7.003 7.615 -0.612 RESID 121 (K): N 121.222 121.222 119.476 1.746 RESID 121 (K): HA 3.809 3.809 4.061 -0.252 RESID 121 (K): C 172.702 172.702 178.221 -5.519 RESID 121 (K): CA 56.243 56.243 57.750 -1.507 RESID 121 (K): CB 29.598 29.598 32.648 -3.050 RESID 121 (K): H 8.477 8.477 8.457 0.020 RESID 122 (A): N 116.019 116.019 122.394 -6.375 RESID 122 (A): HA 3.947 3.947 3.986 -0.039 RESID 122 (A): C 172.756 172.756 179.227 -6.471 RESID 122 (A): CA 52.338 52.338 54.517 -2.179 RESID 122 (A): CB 18.675 18.675 18.496 0.179 RESID 122 (A): H 7.526 7.526 7.818 -0.292 RESID 123 (I): N 101.200 101.200 111.238 -10.038 RESID 123 (I): HA 5.184 5.184 4.162 1.022 RESID 123 (I): C 172.790 172.790 174.677 -1.887 RESID 123 (I): CA 57.297 57.297 61.358 -4.061 RESID 123 (I): CB 35.425 35.425 37.365 -1.940 RESID 123 (I): H 5.794 5.794 7.658 -1.864 RESID 124 (L): N 121.554 121.554 120.704 0.850 RESID 124 (L): HA 4.597 4.597 4.443 0.154 RESID 124 (L): C 173.411 173.411 175.569 -2.158 RESID 124 (L): CA 51.686 51.686 54.604 -2.918 RESID 124 (L): CB 39.622 39.622 42.165 -2.543 RESID 124 (L): H 6.716 6.716 6.952 -0.236 RESID 125 (F): N 121.900 121.900 120.069 1.831 RESID 125 (F): HA 5.612 5.612 5.438 0.174 RESID 125 (F): C 172.768 172.768 174.720 -1.952 RESID 125 (F): CA 54.604 54.604 56.690 -2.086 RESID 125 (F): CB 41.692 41.692 44.255 -2.563 RESID 125 (F): H 9.226 9.226 8.207 1.019 RESID 126 (L): N 125.427 125.427 122.182 3.245 RESID 126 (L): CA 48.875 48.875 52.559 -3.684 RESID 126 (L): H 9.932 9.932 8.712 1.220 RESID 127 (P): HA 5.587 5.587 4.714 0.873 RESID 127 (P): C 174.541 174.541 176.471 -1.930 RESID 127 (P): CA 58.907 58.907 62.975 -4.068 RESID 127 (P): CB 28.730 28.730 31.614 -2.884 RESID 128 (L): N 129.196 129.196 126.459 2.737 RESID 128 (L): C 175.960 175.960 174.768 1.192 RESID 128 (L): CA 49.523 49.523 51.783 -2.260 RESID 128 (L): H 9.674 9.674 8.317 1.357 RESID 129 (P): HA 4.710 4.710 4.459 0.251 RESID 129 (P): C 174.414 174.414 177.012 -2.598 RESID 129 (P): CA 60.043 60.043 62.672 -2.629 RESID 129 (P): CB 29.800 29.800 32.083 -2.283 N HA C CA CB H RESID 3 (K): 11.203 -0.018 ----- -1.876 ----- 0.379 RESID 4 (P): ----- 0.233 -3.492 -2.087 -1.546 ----- RESID 5 (K): 0.323 0.030 -3.998 -2.817 -2.356 1.203 RESID 6 (L): -5.598 0.274 -1.924 -3.622 -1.745 0.106 RESID 7 (L): -0.369 0.480 -3.174 -0.811 ----- 1.406 RESID 8 (Y): -2.016 -0.149 -3.471 -1.996 -2.687 0.164 RESID 9 (C): 2.801 -0.059 -2.778 -1.489 -3.017 1.562 RESID 10 (S): -0.860 -0.337 -2.883 -2.059 -1.241 -0.099 RESID 11 (N): 0.548 -0.230 ----- -2.612 ----- -0.166 RESID 12 (G): 3.164 ----- -2.592 -3.453 ----- -0.830 RESID 13 (G): 1.466 ----- -2.040 0.043 ----- -0.955 RESID 14 (H): -3.077 -0.978 -2.884 -0.075 -0.311 -1.147 RESID 15 (F): 0.458 0.107 -2.292 -2.982 -2.763 0.420 RESID 16 (L): 0.328 0.030 -3.755 -0.873 -0.833 0.079 RESID 17 (R): -0.764 -0.243 -3.325 -1.173 -1.062 0.780 RESID 18 (I): -4.747 0.001 -1.149 -2.483 ----- -0.971 RESID 19 (L): 0.091 ----- ----- -2.188 ----- 0.995 RESID 20 (P): ----- 0.032 -2.918 -2.129 -2.204 ----- RESID 21 (D): -0.816 -0.001 -2.017 -3.099 -3.097 -0.937 RESID 22 (G): -0.025 ----- -0.902 -1.456 ----- 0.710 RESID 23 (T): 0.151 -0.153 -2.764 -0.458 -4.274 0.238 RESID 24 (V): -6.021 0.204 -3.266 -3.662 -0.113 -0.746 RESID 25 (D): 6.160 -0.504 -4.274 -1.789 -5.650 0.419 RESID 26 (G): -3.185 ----- -3.237 -1.914 ----- -0.508 RESID 27 (T): -2.660 0.243 -4.617 -3.321 -3.448 0.451 RESID 28 (R): 2.844 0.314 -3.095 -2.437 6.508 0.146 RESID 29 (D): -0.130 0.075 -4.257 -4.122 -3.159 0.577 RESID 30 (R): 0.564 -0.273 -2.816 -2.425 -2.066 -0.270 RESID 31 (S): -1.169 -0.090 -1.517 -2.023 -0.449 0.286 RESID 32 (D): 1.899 -0.557 -1.023 0.626 -2.622 -0.512 RESID 33 (Q): 5.928 -0.336 -1.523 -1.555 -2.878 0.242 RESID 34 (H): -0.476 0.259 -4.466 -2.059 -4.084 1.345 RESID 35 (I): -6.274 0.650 -3.364 -3.053 -2.507 -0.900 RESID 36 (Q): 0.422 0.097 -1.893 -1.579 -3.516 -0.517 RESID 37 (L): 3.162 0.354 -2.210 -2.132 -3.135 1.254 RESID 38 (Q): -2.339 -0.072 -1.500 -2.610 -0.731 0.724 RESID 39 (L): 2.436 0.285 -1.823 -1.075 -2.400 0.186 RESID 40 (S): -2.279 -0.356 -3.637 -1.739 -19.004 0.524 RESID 41 (A): -2.515 0.037 -2.126 -1.662 7.670 -0.435 RESID 42 (E): 2.430 -0.069 -2.732 -2.440 -2.599 -0.420 RESID 43 (S): -1.364 -0.158 -2.267 -2.607 -3.294 0.192 RESID 44 (V): -1.225 -0.021 -1.028 -0.091 -1.805 -0.147 RESID 45 (G): -0.730 ----- -2.138 -1.368 ----- 0.345 RESID 46 (E): 1.709 0.147 -0.826 -2.663 -3.994 0.334 RESID 47 (V): -3.476 0.406 -0.801 -2.680 -1.620 0.632 RESID 48 (Y): -4.166 0.293 -2.253 -2.730 -0.839 0.126 RESID 49 (I): -3.813 0.110 -3.581 -1.641 3.236 1.348 RESID 50 (K): -5.391 -0.015 -1.568 -2.448 -1.374 1.152 RESID 51 (S): 0.688 -0.354 -1.036 -2.021 -3.513 0.758 RESID 52 (T): 7.260 -0.265 -2.437 -1.216 -3.664 -0.074 RESID 53 (E): 0.806 0.120 -2.798 -2.608 -1.428 -0.222 RESID 54 (T): -9.163 0.399 -1.742 -4.215 -0.610 -0.140 RESID 55 (G): 1.703 ----- -2.898 -1.177 ----- -0.614 RESID 56 (Q): -3.342 -0.322 -3.325 -0.606 -1.122 -0.213 RESID 57 (Y): -1.777 -0.727 -2.570 -4.991 0.745 0.808 RESID 58 (L): -0.385 -0.327 -3.031 -1.996 -2.750 0.414 RESID 59 (A): -0.408 0.313 -2.439 -1.700 -1.105 0.155 RESID 60 (M): -5.255 -0.131 -1.265 -2.129 -0.822 -1.081 RESID 61 (D): 2.621 -0.222 -1.727 -1.792 -2.392 0.816 RESID 62 (T): -4.391 -0.095 -3.549 -3.026 -2.181 -0.631 RESID 63 (D): 0.936 0.326 -2.413 -3.651 -2.207 0.537 RESID 64 (G): 2.787 ----- -1.733 -1.504 ----- 0.212 RESID 65 (L): 3.081 -0.121 -1.147 -0.789 -5.381 1.224 RESID 66 (L): 2.772 0.338 -2.695 -2.453 -2.039 -1.404 RESID 67 (Y): -1.510 0.167 -4.006 -1.984 -1.528 0.792 RESID 68 (G): -2.387 ----- -2.653 -2.680 ----- 0.324 RESID 69 (S): 2.178 0.141 -1.142 -2.593 -2.190 1.169 RESID 70 (Q): 6.219 -0.169 -3.959 -1.373 -2.063 0.604 RESID 71 (T): -5.253 0.048 ----- -3.796 ----- -0.275 RESID 72 (P): ----- 0.042 -2.518 -2.333 -4.956 ----- RESID 73 (N): 0.117 ----- ----- -1.665 ----- -0.341 RESID 74 (E): ----- 0.184 -1.390 -2.007 -2.100 0.197 RESID 75 (E): -0.929 0.025 -3.982 -1.798 -3.817 0.619 RESID 76 (C): -2.589 1.042 -3.054 -4.684 -2.058 0.175 RESID 77 (L): -4.276 0.746 -0.850 -3.076 0.527 -0.669 RESID 78 (F): -0.093 -0.171 -3.178 -1.161 -1.942 1.002 RESID 79 (L): -0.142 -0.325 -3.310 -2.617 -4.363 0.783 RESID 80 (E): 0.403 0.367 -2.575 -3.984 0.499 -0.492 RESID 81 (R): 5.093 -0.018 -2.319 -1.425 5.036 0.567 RESID 82 (L): 2.202 -0.038 -1.827 -1.258 -2.594 -0.314 RESID 83 (E): -10.918 0.353 -0.966 -3.724 2.239 -1.264 RESID 84 (E): -4.053 0.091 -1.262 -1.843 -1.141 -0.538 RESID 85 (N): 1.132 -0.062 -2.170 -2.768 -2.484 -0.234 RESID 86 (H): -6.845 -0.274 -3.317 -1.989 -6.770 0.327 RESID 87 (Y): 0.325 0.210 -3.389 -2.270 -1.111 -0.187 RESID 88 (N): 0.970 0.196 -2.307 -1.892 -1.535 1.239 RESID 89 (T): -5.429 0.113 -2.891 -3.100 -0.752 -0.233 RESID 90 (Y): -6.116 0.313 -2.839 -1.866 0.360 1.165 RESID 91 (I): -0.560 0.325 -3.038 -4.176 -3.239 0.178 RESID 92 (S): -0.859 -0.557 -1.595 -2.738 -2.166 -0.019 RESID 93 (K): 4.524 -0.191 -2.002 -1.413 -1.600 -0.224 RESID 94 (K): 3.066 -0.132 -3.331 -1.800 -1.992 0.345 RESID 95 (H): -3.730 0.074 0.079 -3.517 -1.150 -0.359 RESID 96 (A): 1.350 -0.211 -0.707 -0.106 -3.322 -0.239 RESID 97 (E): -1.820 0.029 -2.750 -2.347 -2.221 0.100 RESID 98 (K): -1.080 -0.080 -1.841 -3.034 -2.224 -0.503 RESID 99 (N): -2.936 -0.461 -3.466 -1.579 -1.416 0.252 RESID 100 (W): -3.247 -0.310 -3.736 -1.058 -0.566 -1.071 RESID 101 (F): 3.245 0.126 -1.727 -0.863 -2.385 -0.328 RESID 102 (V): -0.809 -0.338 -1.043 -0.996 -1.517 0.256 RESID 103 (G): 0.172 ----- -2.835 0.127 ----- 0.881 RESID 104 (L): -0.630 0.035 -1.622 -2.462 -2.497 0.355 RESID 105 (K): -2.695 0.054 -1.424 -2.422 ----- 0.376 RESID 106 (K): 2.164 -0.296 -3.351 -1.824 -2.573 0.469 RESID 107 (N): -1.112 0.143 -1.506 -5.236 -3.548 -0.839 RESID 108 (G): 6.484 ----- -5.029 -2.174 ----- -0.181 RESID 109 (S): -7.314 0.385 -3.117 -4.921 -1.040 -0.872 RESID 110 (C): -0.728 -0.237 -2.846 0.117 8.944 0.458 RESID 111 (K): 4.885 -0.002 -4.153 -3.250 -2.396 -0.199 RESID 112 (R): 3.953 -0.391 -2.789 -1.533 -2.494 0.257 RESID 113 (G): -2.520 ----- -3.383 -1.549 ----- 1.515 RESID 114 (P): ----- 0.090 -3.631 -1.842 ----- ----- RESID 115 (R): -0.023 0.236 -1.900 -4.879 -3.078 -0.182 RESID 116 (T): -0.098 0.752 -1.664 -2.981 0.133 0.184 RESID 117 (H): -8.840 -0.044 -2.553 -1.362 -1.831 -0.718 RESID 118 (Y): 3.341 -0.307 -2.893 -1.572 -8.575 0.386 RESID 119 (G): 5.154 ----- -1.050 -2.008 ----- -0.437 RESID 120 (Q): -0.104 -0.128 -0.212 -1.742 -3.800 -0.612 RESID 121 (K): 1.746 -0.252 -5.519 -1.507 -3.050 0.020 RESID 122 (A): -6.375 -0.039 -6.471 -2.179 0.179 -0.292 RESID 123 (I): -10.038 1.022 -1.887 -4.061 -1.940 -1.864 RESID 124 (L): 0.850 0.154 -2.158 -2.918 -2.543 -0.236 RESID 125 (F): 1.831 0.174 -1.952 -2.086 -2.563 1.019 RESID 126 (L): 3.245 ----- ----- -3.684 ----- 1.220 RESID 127 (P): ----- 0.873 -1.930 -4.068 -2.884 ----- RESID 128 (L): 2.737 ----- 1.192 -2.260 ----- 1.357 RESID 129 (P): ----- 0.251 -2.598 -2.629 -2.283 ----- DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 121 Average Difference: 0.491 +/- 3.684 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 133 Average Difference: -0.021 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 2.739 ppm Count: 122 Average Difference: 2.491 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 2.523 ppm Count: 128 Average Difference: 2.242 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 3.521 ppm Count: 104 Average Difference: 1.960 +/- 2.939 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 122 Average Difference: -0.114 +/- 0.696 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.295 -1.295 RESID 2 (K): HA 4.270 4.270 4.318 -0.048 RESID 2 (K): C 174.300 174.300 176.802 -2.502 RESID 2 (K): CA 51.913 51.913 57.633 -5.720 RESID 2 (K): H 7.955 7.955 8.186 -0.231 RESID 3 (K): N 131.140 131.140 120.400 10.740 RESID 3 (K): HA 4.600 4.600 4.591 0.009 RESID 3 (K): CA 51.900 51.900 53.898 -1.998 RESID 3 (K): H 8.060 8.060 7.773 0.287 RESID 4 (P): HA 4.716 4.716 4.419 0.297 RESID 4 (P): C 172.359 172.359 175.759 -3.400 RESID 4 (P): CA 60.687 60.687 62.991 -2.304 RESID 4 (P): CB 30.627 30.627 32.020 -1.393 RESID 5 (K): N 119.100 119.100 119.850 -0.750 RESID 5 (K): HA 5.062 5.062 4.997 0.065 RESID 5 (K): C 171.776 171.776 175.748 -3.972 RESID 5 (K): CA 51.445 51.445 54.048 -2.603 RESID 5 (K): CB 34.945 34.945 36.854 -1.909 RESID 5 (K): H 9.357 9.357 7.858 1.499 RESID 6 (L): N 117.400 117.400 121.214 -3.814 RESID 6 (L): HA 4.984 4.984 4.690 0.294 RESID 6 (L): C 174.676 174.676 176.304 -1.628 RESID 6 (L): CA 50.259 50.259 53.929 -3.670 RESID 6 (L): CB 41.472 41.472 44.004 -2.532 RESID 6 (L): H 8.944 8.944 8.837 0.107 RESID 7 (L): N 125.000 125.000 123.662 1.338 RESID 7 (L): HA 5.083 5.083 4.674 0.409 RESID 7 (L): C 172.290 172.290 175.583 -3.293 RESID 7 (L): CA 53.596 53.596 54.164 -0.568 RESID 7 (L): H 10.297 10.297 8.979 1.318 RESID 8 (Y): N 125.000 125.000 126.805 -1.805 RESID 8 (Y): HA 4.592 4.592 4.827 -0.235 RESID 8 (Y): C 171.270 171.270 174.736 -3.466 RESID 8 (Y): CA 54.761 54.761 57.079 -2.318 RESID 8 (Y): CB 37.988 37.988 40.289 -2.301 RESID 8 (Y): H 8.483 8.483 8.407 0.076 RESID 9 (C): N 130.104 130.104 126.819 3.285 RESID 9 (C): HA 4.163 4.163 4.227 -0.064 RESID 9 (C): C 172.619 172.619 175.298 -2.679 RESID 9 (C): CA 55.588 55.588 57.868 -2.280 RESID 9 (C): CB 26.864 26.864 30.411 -3.547 RESID 9 (C): H 9.235 9.235 8.038 1.197 RESID 10 (S): N 122.600 122.600 122.683 -0.083 RESID 10 (S): HA 3.920 3.920 4.275 -0.355 RESID 10 (S): C 172.210 172.210 175.271 -3.061 RESID 10 (S): CA 57.853 57.853 60.227 -2.373 RESID 10 (S): CB 61.820 61.820 63.304 -1.484 RESID 10 (S): H 8.173 8.173 8.582 -0.409 RESID 11 (N): N 119.550 119.550 120.109 -0.559 RESID 11 (N): HA 4.360 4.360 4.566 -0.206 RESID 11 (N): CA 52.430 52.430 55.262 -2.832 RESID 11 (N): H 7.450 7.450 7.733 -0.283 RESID 12 (G): N 109.300 109.300 105.955 3.345 RESID 12 (G): C 171.806 171.806 174.234 -2.428 RESID 12 (G): CA 41.915 41.915 45.146 -3.231 RESID 12 (G): H 7.096 7.096 8.001 -0.905 RESID 13 (G): N 109.300 109.300 108.501 0.799 RESID 13 (G): C 170.445 170.445 172.701 -2.256 RESID 13 (G): CA 44.272 44.272 44.638 -0.366 RESID 13 (G): H 7.096 7.096 8.027 -0.931 RESID 14 (H): N 113.600 113.600 116.475 -2.875 RESID 14 (H): HA 4.104 4.104 4.938 -0.834 RESID 14 (H): C 171.281 171.281 173.542 -2.261 RESID 14 (H): CA 54.319 54.319 54.694 -0.375 RESID 14 (H): CB 31.792 31.792 32.866 -1.074 RESID 14 (H): H 6.302 6.302 7.482 -1.180 RESID 15 (F): N 120.700 120.700 119.935 0.765 RESID 15 (F): HA 5.390 5.390 5.262 0.128 RESID 15 (F): C 173.938 173.938 175.942 -2.004 RESID 15 (F): CA 54.273 54.273 57.330 -3.057 RESID 15 (F): CB 37.632 37.632 40.484 -2.852 RESID 15 (F): H 9.298 9.298 9.097 0.201 RESID 16 (L): N 124.700 124.700 124.043 0.657 RESID 16 (L): HA 4.394 4.394 4.401 -0.007 RESID 16 (L): C 171.758 171.758 175.489 -3.731 RESID 16 (L): CA 54.440 54.440 55.326 -0.886 RESID 16 (L): CB 41.301 41.301 42.468 -1.167 RESID 16 (L): H 8.480 8.480 8.446 0.034 RESID 17 (R): N 126.971 126.971 126.837 0.134 RESID 17 (R): HA 4.715 4.715 4.786 -0.071 RESID 17 (R): C 171.302 171.302 174.254 -2.952 RESID 17 (R): CA 53.301 53.301 54.302 -1.001 RESID 17 (R): CB 32.620 32.620 34.414 -1.794 RESID 17 (R): H 9.339 9.339 8.445 0.894 RESID 18 (I): N 120.966 120.966 123.646 -2.680 RESID 18 (I): HA 4.563 4.563 4.662 -0.099 RESID 18 (I): C 173.747 173.747 174.909 -1.162 RESID 18 (I): CA 57.903 57.903 60.164 -2.261 RESID 18 (I): H 6.989 6.989 8.100 -1.111 RESID 19 (L): N 128.097 128.097 127.162 0.935 RESID 19 (L): CA 51.419 51.419 52.803 -1.384 RESID 19 (L): H 8.940 8.940 8.132 0.808 RESID 20 (P): HA 4.319 4.319 4.318 0.001 RESID 20 (P): C 173.966 173.966 176.739 -2.773 RESID 20 (P): CA 62.710 62.710 64.736 -2.026 RESID 20 (P): CB 29.518 29.518 31.850 -2.332 RESID 21 (D): N 114.000 114.000 115.546 -1.546 RESID 21 (D): HA 4.513 4.513 4.544 -0.031 RESID 21 (D): C 174.570 174.570 176.552 -1.982 RESID 21 (D): CA 51.361 51.361 54.525 -3.164 RESID 21 (D): CB 37.419 37.419 40.484 -3.065 RESID 21 (D): H 7.415 7.415 8.280 -0.865 RESID 22 (G): N 109.100 109.100 108.768 0.332 RESID 22 (G): C 172.565 172.565 173.432 -0.867 RESID 22 (G): CA 43.166 43.166 44.645 -1.480 RESID 22 (G): H 8.404 8.404 7.743 0.661 RESID 23 (T): N 116.800 116.800 116.663 0.137 RESID 23 (T): HA 4.489 4.489 4.633 -0.144 RESID 23 (T): C 170.170 170.170 172.946 -2.776 RESID 23 (T): CA 61.304 61.304 61.752 -0.448 RESID 23 (T): CB 67.455 67.455 71.858 -4.403 RESID 23 (T): H 7.894 7.894 7.664 0.230 RESID 24 (V): N 123.100 123.100 128.713 -5.613 RESID 24 (V): HA 5.084 5.084 4.874 0.210 RESID 24 (V): C 171.629 171.629 174.934 -3.305 RESID 24 (V): CA 58.203 58.203 61.572 -3.369 RESID 24 (V): CB 31.847 31.847 32.109 -0.262 RESID 24 (V): H 7.792 7.792 8.484 -0.692 RESID 25 (D): N 131.200 131.200 125.336 5.864 RESID 25 (D): HA 4.313 4.313 4.769 -0.456 RESID 25 (D): C 170.281 170.281 174.356 -4.075 RESID 25 (D): CA 50.847 50.847 52.728 -1.881 RESID 25 (D): CB 38.730 38.730 44.594 -5.864 RESID 25 (D): H 8.906 8.906 8.492 0.414 RESID 26 (G): N 102.500 102.500 105.956 -3.456 RESID 26 (G): C 169.975 169.975 172.755 -2.780 RESID 26 (G): CA 42.057 42.057 44.135 -2.078 RESID 26 (G): H 7.891 7.891 8.324 -0.433 RESID 27 (T): N 112.700 112.700 116.883 -4.183 RESID 27 (T): HA 5.189 5.189 5.100 0.089 RESID 27 (T): C 170.554 170.554 175.488 -4.934 RESID 27 (T): CA 56.740 56.740 59.412 -2.672 RESID 27 (T): CB 67.326 67.326 71.033 -3.707 RESID 27 (T): H 8.529 8.529 8.170 0.359 RESID 28 (R): N 127.500 127.500 125.353 2.147 RESID 28 (R): HA 4.691 4.691 4.358 0.333 RESID 28 (R): C 173.450 173.450 176.730 -3.280 RESID 28 (R): CA 54.938 54.938 57.170 -2.232 RESID 28 (R): CB 37.260 37.260 30.567 6.693 RESID 28 (R): H 8.993 8.993 8.818 0.175 RESID 29 (D): N 121.000 121.000 120.208 0.792 RESID 29 (D): HA 4.661 4.661 4.584 0.077 RESID 29 (D): C 172.275 172.275 176.068 -3.793 RESID 29 (D): CA 50.779 50.779 55.352 -4.574 RESID 29 (D): CB 38.511 38.511 41.813 -3.302 RESID 29 (D): H 8.323 8.323 7.893 0.430 RESID 30 (R): N 126.100 126.100 123.563 2.537 RESID 30 (R): HA 3.592 3.592 3.871 -0.279 RESID 30 (R): C 173.454 173.454 176.145 -2.691 RESID 30 (R): CA 54.924 54.924 57.523 -2.599 RESID 30 (R): CB 28.367 28.367 30.660 -2.293 RESID 30 (R): H 8.342 8.342 8.507 -0.165 RESID 31 (S): N 113.600 113.600 114.627 -1.027 RESID 31 (S): HA 4.397 4.397 4.416 -0.019 RESID 31 (S): C 171.758 171.758 173.593 -1.835 RESID 31 (S): CA 55.918 55.918 58.290 -2.372 RESID 31 (S): CB 61.807 61.807 62.418 -0.611 RESID 31 (S): H 8.379 8.379 8.082 0.297 RESID 32 (D): N 125.000 125.000 122.969 2.031 RESID 32 (D): HA 4.276 4.276 4.725 -0.449 RESID 32 (D): C 174.497 174.497 175.551 -1.054 RESID 32 (D): CA 53.116 53.116 53.102 0.014 RESID 32 (D): CB 41.585 41.585 43.144 -1.559 RESID 32 (D): H 7.105 7.105 7.691 -0.586 RESID 33 (Q): N 124.700 124.700 119.252 5.448 RESID 33 (Q): HA 4.061 4.061 4.397 -0.336 RESID 33 (Q): C 174.900 174.900 175.975 -1.075 RESID 33 (Q): CA 55.127 55.127 56.304 -1.177 RESID 33 (Q): CB 26.601 26.601 29.436 -2.835 RESID 33 (Q): H 8.775 8.775 8.552 0.223 RESID 34 (H): N 116.700 116.700 116.361 0.339 RESID 34 (H): HA 4.885 4.885 4.604 0.281 RESID 34 (H): C 172.307 172.307 177.439 -5.132 RESID 34 (H): CA 55.739 55.739 57.960 -2.221 RESID 34 (H): CB 26.065 26.065 30.939 -4.874 RESID 34 (H): H 9.681 9.681 8.290 1.391 RESID 35 (I): N 108.600 108.600 116.820 -8.220 RESID 35 (I): HA 5.114 5.114 4.171 0.943 RESID 35 (I): C 172.249 172.249 175.731 -3.482 RESID 35 (I): CA 58.395 58.395 62.554 -4.159 RESID 35 (I): CB 35.989 35.989 38.247 -2.258 RESID 35 (I): H 6.711 6.711 7.306 -0.595 RESID 36 (Q): N 120.018 120.018 119.080 0.938 RESID 36 (Q): HA 4.261 4.261 4.202 0.059 RESID 36 (Q): C 172.952 172.952 174.969 -2.017 RESID 36 (Q): CA 55.111 55.111 56.774 -1.663 RESID 36 (Q): CB 25.190 25.190 28.757 -3.567 RESID 36 (Q): H 7.178 7.178 7.509 -0.331 RESID 37 (L): N 127.600 127.600 124.667 2.933 RESID 37 (L): HA 5.315 5.315 4.925 0.390 RESID 37 (L): C 172.877 172.877 174.826 -1.949 RESID 37 (L): CA 51.329 51.329 53.538 -2.209 RESID 37 (L): CB 42.165 42.165 45.570 -3.405 RESID 37 (L): H 9.110 9.110 7.847 1.263 RESID 38 (Q): N 120.583 120.583 122.290 -1.707 RESID 38 (Q): HA 4.623 4.623 4.659 -0.036 RESID 38 (Q): C 172.676 172.676 174.177 -1.501 RESID 38 (Q): CA 51.810 51.810 54.421 -2.611 RESID 38 (Q): CB 29.259 29.259 30.015 -0.756 RESID 38 (Q): H 9.556 9.556 8.743 0.813 RESID 39 (L): N 131.700 131.700 128.959 2.741 RESID 39 (L): HA 5.506 5.506 5.106 0.400 RESID 39 (L): C 174.601 174.601 176.455 -1.854 RESID 39 (L): CA 53.062 53.062 54.202 -1.140 RESID 39 (L): CB 40.765 40.765 42.875 -2.110 RESID 39 (L): H 8.926 8.926 8.742 0.184 RESID 40 (S): N 115.900 115.900 118.383 -2.483 RESID 40 (S): HA 4.676 4.676 5.042 -0.366 RESID 40 (S): C 170.046 170.046 173.641 -3.595 RESID 40 (S): CA 54.925 54.925 56.747 -1.822 RESID 40 (S): CB 46.694 46.694 65.640 -18.946 RESID 40 (S): H 8.569 8.569 8.082 0.487 RESID 41 (A): N 125.900 125.900 129.029 -3.129 RESID 41 (A): HA 5.016 5.016 4.927 0.089 RESID 41 (A): C 175.352 175.352 177.525 -2.173 RESID 41 (A): CA 49.309 49.309 50.895 -1.586 RESID 41 (A): CB 27.376 27.376 19.684 7.692 RESID 41 (A): H 8.357 8.357 8.854 -0.497 RESID 42 (E): N 125.400 125.400 123.381 2.019 RESID 42 (E): HA 4.444 4.444 4.431 0.013 RESID 42 (E): C 174.014 174.014 176.716 -2.702 RESID 42 (E): CA 54.611 54.611 57.414 -2.803 RESID 42 (E): CB 28.181 28.181 30.500 -2.319 RESID 42 (E): H 8.485 8.485 9.194 -0.709 RESID 43 (S): N 113.900 113.900 114.349 -0.449 RESID 43 (S): HA 4.516 4.516 4.683 -0.167 RESID 43 (S): C 171.119 171.119 173.307 -2.188 RESID 43 (S): CA 55.014 55.014 57.519 -2.505 RESID 43 (S): CB 61.687 61.687 65.300 -3.613 RESID 43 (S): H 8.020 8.020 7.792 0.228 RESID 44 (V): N 121.100 121.100 122.476 -1.376 RESID 44 (V): HA 3.868 3.868 3.913 -0.045 RESID 44 (V): C 175.533 175.533 176.617 -1.084 RESID 44 (V): CA 62.838 62.838 63.153 -0.315 RESID 44 (V): CB 28.991 28.991 30.014 -1.023 RESID 44 (V): H 8.113 8.113 8.385 -0.272 RESID 45 (G): N 115.545 115.545 115.845 -0.300 RESID 45 (G): C 170.948 170.948 173.293 -2.345 RESID 45 (G): CA 43.553 43.553 44.834 -1.281 RESID 45 (G): H 8.807 8.807 7.898 0.909 RESID 46 (E): N 121.200 121.200 123.907 -2.707 RESID 46 (E): HA 5.442 5.442 5.221 0.221 RESID 46 (E): C 173.583 173.583 175.668 -2.085 RESID 46 (E): CA 52.751 52.751 56.277 -3.526 RESID 46 (E): CB 29.432 29.432 30.832 -1.400 RESID 46 (E): H 7.985 7.985 8.088 -0.103 RESID 47 (V): N 116.400 116.400 118.624 -2.224 RESID 47 (V): HA 5.505 5.505 4.928 0.577 RESID 47 (V): C 172.960 172.960 174.096 -1.136 RESID 47 (V): CA 56.846 56.846 60.244 -3.398 RESID 47 (V): CB 33.714 33.714 35.089 -1.375 RESID 47 (V): H 9.560 9.560 8.517 1.043 RESID 48 (Y): N 117.400 117.400 122.240 -4.840 RESID 48 (Y): HA 5.290 5.290 4.941 0.349 RESID 48 (Y): C 173.423 173.423 175.565 -2.142 RESID 48 (Y): CA 54.331 54.331 57.115 -2.784 RESID 48 (Y): CB 39.296 39.296 40.613 -1.317 RESID 48 (Y): H 8.415 8.415 8.537 -0.122 RESID 49 (I): N 123.100 123.100 126.902 -3.802 RESID 49 (I): HA 4.341 4.341 4.210 0.131 RESID 49 (I): C 170.853 170.853 174.554 -3.701 RESID 49 (I): CA 59.573 59.573 61.019 -1.446 RESID 49 (I): CB 40.504 40.504 37.074 3.430 RESID 49 (I): H 10.532 10.532 9.112 1.420 RESID 50 (K): N 122.800 122.800 127.965 -5.165 RESID 50 (K): HA 4.991 4.991 5.001 -0.010 RESID 50 (K): C 173.759 173.759 175.310 -1.551 RESID 50 (K): CA 51.179 51.179 53.933 -2.754 RESID 50 (K): CB 34.816 34.816 35.842 -1.026 RESID 50 (K): H 9.111 9.111 8.050 1.061 RESID 51 (S): N 117.579 117.579 117.990 -0.411 RESID 51 (S): HA 4.666 4.666 4.814 -0.148 RESID 51 (S): C 175.084 175.084 175.822 -0.738 RESID 51 (S): CA 55.043 55.043 56.814 -1.771 RESID 51 (S): CB 61.065 61.065 64.383 -3.318 RESID 51 (S): H 8.920 8.920 8.429 0.491 RESID 52 (T): N 123.200 123.200 118.650 4.550 RESID 52 (T): HA 3.996 3.996 4.263 -0.267 RESID 52 (T): C 173.566 173.566 175.840 -2.274 RESID 52 (T): CA 62.792 62.792 64.173 -1.381 RESID 52 (T): CB 65.611 65.611 69.202 -3.591 RESID 52 (T): H 8.342 8.342 8.588 -0.246 RESID 53 (E): N 122.000 122.000 121.481 0.519 RESID 53 (E): HA 4.311 4.311 4.264 0.047 RESID 53 (E): C 175.327 175.327 178.005 -2.678 RESID 53 (E): CA 55.889 55.889 58.370 -2.481 RESID 53 (E): CB 28.359 28.359 30.038 -1.679 RESID 53 (E): H 8.312 8.312 8.101 0.211 RESID 54 (T): N 103.100 103.100 112.708 -9.608 RESID 54 (T): HA 4.681 4.681 4.267 0.414 RESID 54 (T): C 173.942 173.942 175.747 -1.805 RESID 54 (T): CA 58.555 58.555 62.898 -4.343 RESID 54 (T): CB 69.030 69.030 69.640 -0.610 RESID 54 (T): H 7.724 7.724 7.908 -0.184 RESID 55 (G): N 110.700 110.700 108.520 2.180 RESID 55 (G): C 170.694 170.694 173.620 -2.926 RESID 55 (G): CA 43.594 43.594 44.683 -1.089 RESID 55 (G): H 7.643 7.643 8.227 -0.584 RESID 56 (Q): N 115.000 115.000 118.272 -3.272 RESID 56 (Q): HA 4.311 4.311 4.647 -0.336 RESID 56 (Q): C 172.141 172.141 175.398 -3.257 RESID 56 (Q): CA 53.898 53.898 54.484 -0.586 RESID 56 (Q): CB 30.456 30.456 31.584 -1.128 RESID 56 (Q): H 7.281 7.281 7.456 -0.175 RESID 57 (Y): N 119.400 119.400 119.862 -0.462 RESID 57 (Y): HA 4.128 4.128 4.836 -0.708 RESID 57 (Y): C 173.320 173.320 175.876 -2.556 RESID 57 (Y): CA 53.356 53.356 57.822 -4.465 RESID 57 (Y): CB 40.466 40.466 40.039 0.427 RESID 57 (Y): H 9.254 9.254 8.471 0.783 RESID 58 (L): N 123.600 123.600 123.985 -0.385 RESID 58 (L): HA 4.128 4.128 4.430 -0.302 RESID 58 (L): C 172.320 172.320 175.399 -3.079 RESID 58 (L): CA 53.256 53.256 55.193 -1.937 RESID 58 (L): CB 40.466 40.466 43.184 -2.718 RESID 58 (L): H 9.126 9.126 8.675 0.451 RESID 59 (A): N 126.947 126.947 127.870 -0.923 RESID 59 (A): HA 5.124 5.124 4.971 0.153 RESID 59 (A): C 172.722 172.722 175.112 -2.390 RESID 59 (A): CA 48.450 48.450 50.295 -1.845 RESID 59 (A): CB 21.261 21.261 22.401 -1.140 RESID 59 (A): H 8.656 8.656 8.420 0.236 RESID 60 (M): N 116.602 116.602 122.736 -6.134 RESID 60 (M): HA 5.527 5.527 5.613 -0.086 RESID 60 (M): C 173.753 173.753 175.480 -1.727 RESID 60 (M): CA 52.251 52.251 54.335 -2.084 RESID 60 (M): CB 35.046 35.046 35.625 -0.579 RESID 60 (M): H 7.521 7.521 8.199 -0.678 RESID 61 (D): N 128.445 128.445 125.714 2.731 RESID 61 (D): HA 5.046 5.046 5.291 -0.245 RESID 61 (D): C 175.800 175.800 177.138 -1.338 RESID 61 (D): CA 51.480 51.480 53.462 -1.982 RESID 61 (D): CB 39.346 39.346 41.731 -2.385 RESID 61 (D): H 9.159 9.159 8.325 0.834 RESID 62 (T): N 107.806 107.806 112.950 -5.144 RESID 62 (T): HA 4.134 4.134 4.178 -0.044 RESID 62 (T): C 172.355 172.355 175.475 -3.120 RESID 62 (T): CA 62.626 62.626 64.961 -2.335 RESID 62 (T): CB 66.955 66.955 68.940 -1.985 RESID 62 (T): H 7.972 7.972 8.681 -0.709 RESID 63 (D): N 119.831 119.831 117.792 2.039 RESID 63 (D): HA 4.964 4.964 4.664 0.300 RESID 63 (D): C 174.438 174.438 176.947 -2.509 RESID 63 (D): CA 51.865 51.865 55.591 -3.726 RESID 63 (D): CB 39.182 39.182 41.804 -2.622 RESID 63 (D): H 8.333 8.333 7.868 0.465 RESID 64 (G): N 109.142 109.142 106.904 2.238 RESID 64 (G): C 171.248 171.248 172.245 -0.997 RESID 64 (G): CA 42.923 42.923 44.622 -1.699 RESID 64 (G): H 8.264 8.264 8.119 0.145 RESID 65 (L): N 123.137 123.137 119.836 3.301 RESID 65 (L): HA 4.529 4.529 4.691 -0.162 RESID 65 (L): C 174.507 174.507 175.986 -1.479 RESID 65 (L): CA 52.224 52.224 52.881 -0.657 RESID 65 (L): CB 40.557 40.557 45.137 -4.580 RESID 65 (L): H 8.636 8.636 7.369 1.267 RESID 66 (L): N 124.493 124.493 122.594 1.899 RESID 66 (L): HA 5.714 5.714 5.346 0.368 RESID 66 (L): C 174.070 174.070 176.672 -2.602 RESID 66 (L): CA 51.635 51.635 54.215 -2.580 RESID 66 (L): CB 40.474 40.474 42.196 -1.722 RESID 66 (L): H 7.431 7.431 8.863 -1.432 RESID 67 (Y): N 120.360 120.360 121.993 -1.633 RESID 67 (Y): HA 5.023 5.023 4.873 0.150 RESID 67 (Y): C 169.640 169.640 173.763 -4.123 RESID 67 (Y): CA 54.076 54.076 55.884 -1.808 RESID 67 (Y): CB 38.903 38.903 40.439 -1.536 RESID 67 (Y): H 9.237 9.237 8.538 0.699 RESID 68 (G): N 105.646 105.646 108.233 -2.587 RESID 68 (G): C 170.551 170.551 173.109 -2.558 RESID 68 (G): CA 41.569 41.569 44.115 -2.546 RESID 68 (G): H 8.928 8.928 8.606 0.322 RESID 69 (S): N 120.100 120.100 117.568 2.532 RESID 69 (S): HA 4.966 4.966 4.847 0.119 RESID 69 (S): C 174.219 174.219 175.347 -1.128 RESID 69 (S): CA 53.737 53.737 56.237 -2.500 RESID 69 (S): CB 63.042 63.042 64.857 -1.815 RESID 69 (S): H 9.608 9.608 8.618 0.990 RESID 70 (Q): N 127.339 127.339 120.746 6.593 RESID 70 (Q): HA 4.286 4.286 4.502 -0.216 RESID 70 (Q): C 173.241 173.241 177.011 -3.770 RESID 70 (Q): CA 56.139 56.139 57.181 -1.042 RESID 70 (Q): CB 27.092 27.092 29.256 -2.164 RESID 70 (Q): H 9.343 9.343 8.808 0.535 RESID 71 (T): N 108.100 108.100 113.297 -5.197 RESID 71 (T): HA 4.780 4.780 4.870 -0.090 RESID 71 (T): CA 55.203 55.203 58.912 -3.709 RESID 71 (T): H 7.532 7.532 7.574 -0.042 RESID 72 (P): HA 4.173 4.173 4.219 -0.046 RESID 72 (P): C 172.920 172.920 175.568 -2.648 RESID 72 (P): CA 60.050 60.050 62.299 -2.249 RESID 72 (P): CB 26.678 26.678 31.615 -4.937 RESID 73 (N): N 119.200 119.200 120.185 -0.985 RESID 73 (N): CA 49.994 49.994 51.553 -1.559 RESID 73 (N): H 7.321 7.321 7.711 -0.390 RESID 74 (E): HA 4.130 4.130 3.887 0.243 RESID 74 (E): C 176.352 176.352 178.086 -1.734 RESID 74 (E): CA 57.131 57.131 59.117 -1.986 RESID 74 (E): CB 27.005 27.005 29.142 -2.136 RESID 74 (E): H 9.030 9.030 8.814 0.216 RESID 75 (E): N 119.200 119.200 119.101 0.099 RESID 75 (E): HA 4.206 4.206 4.123 0.083 RESID 75 (E): C 173.866 173.866 177.741 -3.875 RESID 75 (E): CA 56.343 56.343 58.244 -1.901 RESID 75 (E): CB 26.028 26.028 29.749 -3.721 RESID 75 (E): H 8.574 8.574 8.254 0.320 RESID 76 (C): N 113.800 113.800 116.202 -2.402 RESID 76 (C): HA 5.426 5.426 4.583 0.843 RESID 76 (C): C 170.849 170.849 173.969 -3.120 RESID 76 (C): CA 55.635 55.635 59.845 -4.210 RESID 76 (C): CB 26.036 26.036 28.064 -2.028 RESID 76 (C): H 7.727 7.727 7.400 0.327 RESID 77 (L): N 118.069 118.069 120.756 -2.687 RESID 77 (L): HA 4.555 4.555 3.738 0.817 RESID 77 (L): C 173.882 173.882 175.266 -1.384 RESID 77 (L): CA 51.793 51.793 55.202 -3.409 RESID 77 (L): CB 42.123 42.123 42.008 0.115 RESID 77 (L): H 6.241 6.241 6.862 -0.621 RESID 78 (F): N 122.377 122.377 120.616 1.761 RESID 78 (F): HA 5.169 5.169 5.271 -0.102 RESID 78 (F): C 171.853 171.853 174.585 -2.732 RESID 78 (F): CA 54.917 54.917 56.537 -1.620 RESID 78 (F): CB 40.597 40.597 43.740 -3.143 RESID 78 (F): H 9.067 9.067 7.867 1.200 RESID 79 (L): N 122.126 122.126 121.497 0.629 RESID 79 (L): HA 4.686 4.686 4.901 -0.215 RESID 79 (L): C 173.055 173.055 176.045 -2.990 RESID 79 (L): CA 51.232 51.232 53.914 -2.682 RESID 79 (L): CB 38.511 38.511 43.358 -4.847 RESID 79 (L): H 9.958 9.958 9.222 0.736 RESID 80 (E): N 126.300 126.300 126.271 0.029 RESID 80 (E): HA 4.832 4.832 4.658 0.174 RESID 80 (E): C 173.355 173.355 175.630 -2.275 RESID 80 (E): CA 52.558 52.558 56.119 -3.561 RESID 80 (E): CB 30.892 30.892 31.274 -0.382 RESID 80 (E): H 8.347 8.347 8.638 -0.291 RESID 81 (R): N 129.522 129.522 124.279 5.243 RESID 81 (R): HA 4.659 4.659 4.655 0.004 RESID 81 (R): C 172.258 172.258 174.421 -2.163 RESID 81 (R): CA 52.288 52.288 53.745 -1.457 RESID 81 (R): CB 38.588 38.588 33.530 5.058 RESID 81 (R): H 8.840 8.840 8.269 0.571 RESID 82 (L): N 125.700 125.700 124.208 1.492 RESID 82 (L): HA 4.875 4.875 4.886 -0.011 RESID 82 (L): C 174.567 174.567 176.442 -1.875 RESID 82 (L): CA 52.631 52.631 54.002 -1.371 RESID 82 (L): CB 40.304 40.304 42.579 -2.275 RESID 82 (L): H 8.347 8.347 8.719 -0.372 RESID 83 (E): N 116.100 116.100 127.268 -11.168 RESID 83 (E): HA 4.974 4.974 4.577 0.397 RESID 83 (E): C 174.885 174.885 175.997 -1.112 RESID 83 (E): CA 51.723 51.723 55.784 -4.061 RESID 83 (E): CB 33.703 33.703 31.349 2.354 RESID 83 (E): H 7.204 7.204 8.457 -1.253 RESID 84 (E): N 120.300 120.300 123.707 -3.407 RESID 84 (E): HA 4.112 4.112 4.029 0.083 RESID 84 (E): C 174.261 174.261 175.631 -1.370 RESID 84 (E): CA 55.553 55.553 57.528 -1.975 RESID 84 (E): CB 27.117 27.117 28.243 -1.126 RESID 84 (E): H 8.626 8.626 9.198 -0.572 RESID 85 (N): N 114.800 114.800 113.683 1.117 RESID 85 (N): HA 4.343 4.343 4.392 -0.049 RESID 85 (N): C 172.203 172.203 174.304 -2.101 RESID 85 (N): CA 51.788 51.788 54.627 -2.839 RESID 85 (N): CB 35.301 35.301 37.798 -2.497 RESID 85 (N): H 8.429 8.429 8.673 -0.244 RESID 86 (H): N 108.737 108.737 115.627 -6.890 RESID 86 (H): HA 4.260 4.260 4.523 -0.263 RESID 86 (H): C 171.039 171.039 174.366 -3.327 RESID 86 (H): CA 55.255 55.255 57.245 -1.990 RESID 86 (H): CB 24.858 24.858 31.775 -6.917 RESID 86 (H): H 8.081 8.081 7.765 0.316 RESID 87 (Y): N 117.738 117.738 117.810 -0.072 RESID 87 (Y): HA 4.836 4.836 4.710 0.126 RESID 87 (Y): C 171.983 171.983 175.219 -3.236 RESID 87 (Y): CA 56.163 56.163 58.122 -1.959 RESID 87 (Y): CB 38.643 38.643 39.874 -1.231 RESID 87 (Y): H 7.632 7.632 7.752 -0.120 RESID 88 (N): N 118.891 118.891 117.842 1.049 RESID 88 (N): HA 5.837 5.837 5.599 0.238 RESID 88 (N): C 172.471 172.471 174.526 -2.055 RESID 88 (N): CA 50.063 50.063 52.618 -2.555 RESID 88 (N): CB 40.242 40.242 41.775 -1.533 RESID 88 (N): H 9.840 9.840 8.753 1.087 RESID 89 (T): N 108.521 108.521 113.478 -4.957 RESID 89 (T): HA 5.127 5.127 4.957 0.170 RESID 89 (T): C 170.548 170.548 173.256 -2.708 RESID 89 (T): CA 57.357 57.357 60.527 -3.170 RESID 89 (T): CB 70.868 70.868 71.841 -0.973 RESID 89 (T): H 8.380 8.380 8.550 -0.170 RESID 90 (Y): N 119.000 119.000 125.068 -6.068 RESID 90 (Y): HA 5.472 5.472 5.216 0.256 RESID 90 (Y): C 172.442 172.442 174.874 -2.432 RESID 90 (Y): CA 55.106 55.106 56.638 -1.532 RESID 90 (Y): CB 39.047 39.047 39.893 -0.846 RESID 90 (Y): H 10.247 10.247 9.095 1.152 RESID 91 (I): N 122.546 122.546 122.836 -0.290 RESID 91 (I): HA 4.673 4.673 4.292 0.381 RESID 91 (I): C 172.924 172.924 175.712 -2.788 RESID 91 (I): CA 56.346 56.346 59.870 -3.524 RESID 91 (I): CB 36.627 36.627 40.690 -4.063 RESID 91 (I): H 8.781 8.781 8.601 0.180 RESID 92 (S): N 120.200 120.200 122.305 -2.105 RESID 92 (S): HA 4.016 4.016 4.445 -0.429 RESID 92 (S): C 172.863 172.863 174.353 -1.490 RESID 92 (S): CA 55.781 55.781 58.608 -2.827 RESID 92 (S): CB 62.382 62.382 63.967 -1.585 RESID 92 (S): H 8.191 8.191 8.250 -0.059 RESID 93 (K): N 130.618 130.618 126.935 3.683 RESID 93 (K): HA 3.779 3.779 3.939 -0.160 RESID 93 (K): C 176.938 176.938 178.794 -1.856 RESID 93 (K): CA 57.942 57.942 59.342 -1.400 RESID 93 (K): CB 30.889 30.889 32.560 -1.671 RESID 93 (K): H 7.993 7.993 8.037 -0.044 RESID 94 (K): N 120.044 120.044 117.441 2.603 RESID 94 (K): HA 3.851 3.851 3.975 -0.124 RESID 94 (K): C 174.491 174.491 177.640 -3.149 RESID 94 (K): CA 55.868 55.868 57.783 -1.915 RESID 94 (K): CB 30.329 30.329 32.422 -2.093 RESID 94 (K): H 8.616 8.616 8.118 0.498 RESID 95 (H): N 114.486 114.486 117.978 -3.492 RESID 95 (H): HA 4.604 4.604 4.438 0.166 RESID 95 (H): C 173.734 173.734 173.700 0.034 RESID 95 (H): CA 51.180 51.180 54.598 -3.418 RESID 95 (H): CB 26.844 26.844 29.153 -2.309 RESID 95 (H): H 7.249 7.249 7.735 -0.486 RESID 96 (A): N 125.204 125.204 123.050 2.154 RESID 96 (A): HA 4.131 4.131 4.214 -0.083 RESID 96 (A): C 178.508 178.508 179.248 -0.740 RESID 96 (A): CA 53.758 53.758 54.058 -0.300 RESID 96 (A): CB 16.578 16.578 19.545 -2.967 RESID 96 (A): H 7.104 7.104 7.632 -0.528 RESID 97 (E): N 118.007 118.007 119.682 -1.675 RESID 97 (E): HA 4.063 4.063 4.046 0.017 RESID 97 (E): C 174.813 174.813 177.694 -2.881 RESID 97 (E): CA 56.153 56.153 58.744 -2.591 RESID 97 (E): CB 26.241 26.241 28.682 -2.441 RESID 97 (E): H 8.857 8.857 8.719 0.138 RESID 98 (K): N 116.241 116.241 117.129 -0.888 RESID 98 (K): HA 4.280 4.280 4.406 -0.126 RESID 98 (K): C 173.361 173.361 175.337 -1.976 RESID 98 (K): CA 52.852 52.852 55.792 -2.941 RESID 98 (K): CB 29.959 29.959 32.031 -2.071 RESID 98 (K): H 7.196 7.196 7.786 -0.590 RESID 99 (N): N 113.000 113.000 116.032 -3.032 RESID 99 (N): HA 3.772 3.772 4.549 -0.777 RESID 99 (N): C 170.506 170.506 174.314 -3.808 RESID 99 (N): CA 52.240 52.240 54.078 -1.838 RESID 99 (N): CB 35.289 35.289 36.853 -1.564 RESID 99 (N): H 7.842 7.842 7.693 0.149 RESID 100 (W): N 116.000 116.000 119.538 -3.538 RESID 100 (W): HA 4.816 4.816 5.261 -0.445 RESID 100 (W): C 171.701 171.701 175.514 -3.813 RESID 100 (W): CA 53.179 53.179 54.290 -1.111 RESID 100 (W): CB 28.228 28.228 28.621 -0.393 RESID 100 (W): H 6.369 6.369 7.677 -1.308 RESID 101 (F): N 124.185 124.185 120.957 3.228 RESID 101 (F): HA 5.373 5.373 5.139 0.234 RESID 101 (F): C 175.044 175.044 176.633 -1.589 RESID 101 (F): CA 55.472 55.472 56.812 -1.340 RESID 101 (F): CB 39.220 39.220 41.494 -2.274 RESID 101 (F): H 8.026 8.026 8.287 -0.261 RESID 102 (V): N 120.282 120.282 120.116 0.166 RESID 102 (V): HA 3.939 3.939 4.312 -0.373 RESID 102 (V): C 174.220 174.220 175.132 -0.912 RESID 102 (V): CA 60.975 60.975 61.993 -1.018 RESID 102 (V): CB 30.243 30.243 32.713 -2.470 RESID 102 (V): H 8.499 8.499 8.289 0.210 RESID 103 (G): N 114.668 114.668 113.450 1.218 RESID 103 (G): C 169.388 169.388 172.198 -2.810 RESID 103 (G): CA 43.802 43.802 44.947 -1.145 RESID 103 (G): H 8.996 8.996 8.254 0.742 RESID 104 (L): N 119.100 119.100 119.898 -0.798 RESID 104 (L): HA 4.959 4.959 4.881 0.078 RESID 104 (L): C 174.252 174.252 175.666 -1.414 RESID 104 (L): CA 51.207 51.207 53.736 -2.529 RESID 104 (L): CB 43.579 43.579 46.203 -2.624 RESID 104 (L): H 8.118 8.118 7.753 0.365 RESID 105 (K): N 118.900 118.900 121.606 -2.706 RESID 105 (K): HA 4.215 4.215 4.208 0.007 RESID 105 (K): C 176.404 176.404 177.287 -0.883 RESID 105 (K): CA 54.035 54.035 56.254 -2.219 RESID 105 (K): H 8.847 8.847 8.613 0.234 RESID 106 (K): N 122.172 122.172 119.698 2.474 RESID 106 (K): HA 3.624 3.624 3.924 -0.300 RESID 106 (K): C 174.499 174.499 178.019 -3.520 RESID 106 (K): CA 57.672 57.672 59.600 -1.928 RESID 106 (K): CB 29.780 29.780 32.385 -2.605 RESID 106 (K): H 8.980 8.980 8.506 0.474 RESID 107 (N): N 112.743 112.743 113.988 -1.245 RESID 107 (N): HA 4.678 4.678 4.562 0.116 RESID 107 (N): C 174.511 174.511 175.934 -1.423 RESID 107 (N): CA 49.523 49.523 53.923 -4.400 RESID 107 (N): CB 35.121 35.121 38.010 -2.889 RESID 107 (N): H 7.352 7.352 8.145 -0.793 RESID 108 (G): N 109.900 109.900 105.461 4.439 RESID 108 (G): C 169.305 169.305 173.715 -4.410 RESID 108 (G): CA 42.207 42.207 44.497 -2.290 RESID 108 (G): H 7.656 7.656 7.390 0.266 RESID 109 (S): N 112.357 112.357 116.764 -4.407 RESID 109 (S): HA 4.755 4.755 4.830 -0.075 RESID 109 (S): C 171.244 171.244 174.165 -2.921 RESID 109 (S): CA 55.139 55.139 57.677 -2.538 RESID 109 (S): CB 62.749 62.749 65.752 -3.003 RESID 109 (S): H 7.280 7.280 7.925 -0.645 RESID 110 (C): N 119.883 119.883 122.283 -2.400 RESID 110 (C): HA 4.296 4.296 4.569 -0.273 RESID 110 (C): C 172.131 172.131 175.061 -2.930 RESID 110 (C): CA 57.858 57.858 58.147 -0.289 RESID 110 (C): CB 37.322 37.322 28.718 8.604 RESID 110 (C): H 9.070 9.070 8.764 0.306 RESID 111 (K): N 128.642 128.642 122.118 6.524 RESID 111 (K): HA 4.380 4.380 4.432 -0.052 RESID 111 (K): C 172.265 172.265 175.600 -3.335 RESID 111 (K): CA 52.117 52.117 55.351 -3.234 RESID 111 (K): CB 30.980 30.980 33.345 -2.365 RESID 111 (K): H 8.095 8.095 8.330 -0.235 RESID 112 (R): N 124.700 124.700 119.040 5.660 RESID 112 (R): HA 4.252 4.252 4.816 -0.564 RESID 112 (R): C 175.240 175.240 178.052 -2.812 RESID 112 (R): CA 54.295 54.295 55.153 -0.858 RESID 112 (R): CB 28.927 28.927 32.370 -3.443 RESID 112 (R): H 8.566 8.566 8.232 0.334 RESID 113 (G): N 106.636 106.636 109.689 -3.053 RESID 113 (G): C 169.610 169.610 172.884 -3.274 RESID 113 (G): CA 44.552 44.552 46.365 -1.813 RESID 113 (G): H 9.408 9.408 7.933 1.475 RESID 114 (P): HA 4.321 4.321 4.192 0.129 RESID 114 (P): C 174.543 174.543 178.079 -3.536 RESID 114 (P): CA 62.529 62.529 64.318 -1.789 RESID 115 (R): N 114.500 114.500 115.545 -1.045 RESID 115 (R): HA 4.508 4.508 4.256 0.252 RESID 115 (R): C 174.680 174.680 176.699 -2.019 RESID 115 (R): CA 52.011 52.011 57.017 -5.006 RESID 115 (R): CB 27.143 27.143 30.195 -3.051 RESID 115 (R): H 8.067 8.067 8.300 -0.233 RESID 116 (T): N 111.716 111.716 110.900 0.816 RESID 116 (T): HA 5.198 5.198 4.528 0.670 RESID 116 (T): C 172.573 172.573 174.271 -1.698 RESID 116 (T): CA 58.712 58.712 61.576 -2.864 RESID 116 (T): CB 70.086 70.086 70.195 -0.109 RESID 116 (T): H 7.643 7.643 7.447 0.196 RESID 117 (H): N 112.914 112.914 120.592 -7.678 RESID 117 (H): HA 4.868 4.868 4.590 0.278 RESID 117 (H): C 170.344 170.344 172.484 -2.140 RESID 117 (H): CA 53.291 53.291 54.860 -1.569 RESID 117 (H): CB 29.133 29.133 30.569 -1.436 RESID 117 (H): H 7.091 7.091 7.920 -0.829 RESID 118 (Y): N 123.051 123.051 119.250 3.801 RESID 118 (Y): HA 3.897 3.897 4.100 -0.203 RESID 118 (Y): C 174.446 174.446 177.314 -2.868 RESID 118 (Y): CA 58.801 58.801 60.075 -1.274 RESID 118 (Y): CB 29.959 29.959 38.599 -8.640 RESID 118 (Y): H 9.020 9.020 8.435 0.585 RESID 119 (G): N 116.885 116.885 111.160 5.725 RESID 119 (G): C 172.439 172.439 173.501 -1.062 RESID 119 (G): CA 42.599 42.599 44.703 -2.104 RESID 119 (G): H 7.999 7.999 8.441 -0.442 RESID 120 (Q): N 118.266 118.266 118.366 -0.100 RESID 120 (Q): HA 4.262 4.262 4.341 -0.079 RESID 120 (Q): C 174.995 174.995 175.260 -0.265 RESID 120 (Q): CA 52.617 52.617 54.376 -1.759 RESID 120 (Q): CB 27.324 27.324 31.195 -3.871 RESID 120 (Q): H 7.003 7.003 7.591 -0.588 RESID 121 (K): N 121.222 121.222 119.718 1.504 RESID 121 (K): HA 3.809 3.809 4.040 -0.231 RESID 121 (K): C 172.702 172.702 177.853 -5.151 RESID 121 (K): CA 56.243 56.243 57.759 -1.516 RESID 121 (K): CB 29.598 29.598 32.545 -2.947 RESID 121 (K): H 8.477 8.477 8.458 0.019 RESID 122 (A): N 116.019 116.019 121.898 -5.879 RESID 122 (A): HA 3.947 3.947 3.929 0.018 RESID 122 (A): C 172.756 172.756 178.927 -6.171 RESID 122 (A): CA 52.338 52.338 54.496 -2.159 RESID 122 (A): CB 18.675 18.675 18.518 0.157 RESID 122 (A): H 7.526 7.526 7.736 -0.210 RESID 123 (I): N 101.200 101.200 111.308 -10.108 RESID 123 (I): HA 5.184 5.184 4.200 0.984 RESID 123 (I): C 172.790 172.790 175.065 -2.275 RESID 123 (I): CA 57.297 57.297 62.228 -4.931 RESID 123 (I): CB 35.425 35.425 37.548 -2.123 RESID 123 (I): H 5.794 5.794 7.685 -1.891 RESID 124 (L): N 121.554 121.554 119.922 1.632 RESID 124 (L): HA 4.597 4.597 4.295 0.302 RESID 124 (L): C 173.411 173.411 175.749 -2.338 RESID 124 (L): CA 51.686 51.686 55.046 -3.360 RESID 124 (L): CB 39.622 39.622 42.051 -2.429 RESID 124 (L): H 6.716 6.716 6.873 -0.157 RESID 125 (F): N 121.900 121.900 119.286 2.614 RESID 125 (F): HA 5.612 5.612 5.299 0.313 RESID 125 (F): C 172.768 172.768 174.606 -1.838 RESID 125 (F): CA 54.604 54.604 56.880 -2.276 RESID 125 (F): CB 41.692 41.692 44.167 -2.475 RESID 125 (F): H 9.226 9.226 8.102 1.124 RESID 126 (L): N 125.427 125.427 122.456 2.971 RESID 126 (L): CA 48.875 48.875 52.251 -3.376 RESID 126 (L): H 9.932 9.932 8.916 1.016 RESID 127 (P): HA 5.587 5.587 4.929 0.658 RESID 127 (P): C 174.541 174.541 176.319 -1.778 RESID 127 (P): CA 58.907 58.907 62.377 -3.470 RESID 127 (P): CB 28.730 28.730 31.635 -2.905 RESID 128 (L): N 129.196 129.196 126.234 2.962 RESID 128 (L): C 175.960 175.960 174.707 1.253 RESID 128 (L): CA 49.523 49.523 51.804 -2.281 RESID 128 (L): H 9.674 9.674 8.157 1.517 RESID 129 (P): HA 4.710 4.710 4.468 0.242 RESID 129 (P): C 174.414 174.414 176.876 -2.462 RESID 129 (P): CA 60.043 60.043 62.644 -2.601 RESID 129 (P): CB 29.800 29.800 32.155 -2.355 N HA C CA CB H RESID 3 (K): 10.740 0.009 ----- -1.998 ----- 0.287 RESID 4 (P): ----- 0.297 -3.400 -2.304 -1.393 ----- RESID 5 (K): -0.750 0.065 -3.972 -2.603 -1.909 1.499 RESID 6 (L): -3.814 0.294 -1.628 -3.670 -2.532 0.107 RESID 7 (L): 1.338 0.409 -3.293 -0.568 ----- 1.318 RESID 8 (Y): -1.805 -0.235 -3.466 -2.318 -2.301 0.076 RESID 9 (C): 3.285 -0.064 -2.679 -2.280 -3.547 1.197 RESID 10 (S): -0.083 -0.355 -3.061 -2.373 -1.484 -0.409 RESID 11 (N): -0.559 -0.206 ----- -2.832 ----- -0.283 RESID 12 (G): 3.345 ----- -2.428 -3.231 ----- -0.905 RESID 13 (G): 0.799 ----- -2.256 -0.366 ----- -0.931 RESID 14 (H): -2.875 -0.834 -2.261 -0.375 -1.074 -1.180 RESID 15 (F): 0.765 0.128 -2.004 -3.057 -2.852 0.201 RESID 16 (L): 0.657 -0.007 -3.731 -0.886 -1.167 0.034 RESID 17 (R): 0.134 -0.071 -2.952 -1.001 -1.794 0.894 RESID 18 (I): -2.680 -0.099 -1.162 -2.261 ----- -1.111 RESID 19 (L): 0.935 ----- ----- -1.384 ----- 0.808 RESID 20 (P): ----- 0.001 -2.773 -2.026 -2.332 ----- RESID 21 (D): -1.546 -0.031 -1.982 -3.164 -3.065 -0.865 RESID 22 (G): 0.332 ----- -0.867 -1.480 ----- 0.661 RESID 23 (T): 0.137 -0.144 -2.776 -0.448 -4.403 0.230 RESID 24 (V): -5.613 0.210 -3.305 -3.369 -0.262 -0.692 RESID 25 (D): 5.864 -0.456 -4.075 -1.881 -5.864 0.414 RESID 26 (G): -3.456 ----- -2.780 -2.078 ----- -0.433 RESID 27 (T): -4.183 0.089 -4.934 -2.672 -3.707 0.359 RESID 28 (R): 2.147 0.333 -3.280 -2.232 6.693 0.175 RESID 29 (D): 0.792 0.077 -3.793 -4.574 -3.302 0.430 RESID 30 (R): 2.537 -0.279 -2.691 -2.599 -2.293 -0.165 RESID 31 (S): -1.027 -0.019 -1.835 -2.372 -0.611 0.297 RESID 32 (D): 2.031 -0.449 -1.054 0.014 -1.559 -0.586 RESID 33 (Q): 5.448 -0.336 -1.075 -1.177 -2.835 0.223 RESID 34 (H): 0.339 0.281 -5.132 -2.221 -4.874 1.391 RESID 35 (I): -8.220 0.943 -3.482 -4.159 -2.258 -0.595 RESID 36 (Q): 0.938 0.059 -2.017 -1.663 -3.567 -0.331 RESID 37 (L): 2.933 0.390 -1.949 -2.209 -3.405 1.263 RESID 38 (Q): -1.707 -0.036 -1.501 -2.611 -0.756 0.813 RESID 39 (L): 2.741 0.400 -1.854 -1.140 -2.110 0.184 RESID 40 (S): -2.483 -0.366 -3.595 -1.822 -18.946 0.487 RESID 41 (A): -3.129 0.089 -2.173 -1.586 7.692 -0.497 RESID 42 (E): 2.019 0.013 -2.702 -2.803 -2.319 -0.709 RESID 43 (S): -0.449 -0.167 -2.188 -2.505 -3.613 0.228 RESID 44 (V): -1.376 -0.045 -1.084 -0.315 -1.023 -0.272 RESID 45 (G): -0.300 ----- -2.345 -1.281 ----- 0.909 RESID 46 (E): -2.707 0.221 -2.085 -3.526 -1.400 -0.103 RESID 47 (V): -2.224 0.577 -1.136 -3.398 -1.375 1.043 RESID 48 (Y): -4.840 0.349 -2.142 -2.784 -1.317 -0.122 RESID 49 (I): -3.802 0.131 -3.701 -1.446 3.430 1.420 RESID 50 (K): -5.165 -0.010 -1.551 -2.754 -1.026 1.061 RESID 51 (S): -0.411 -0.148 -0.738 -1.771 -3.318 0.491 RESID 52 (T): 4.550 -0.267 -2.274 -1.381 -3.591 -0.246 RESID 53 (E): 0.519 0.047 -2.678 -2.481 -1.679 0.211 RESID 54 (T): -9.608 0.414 -1.805 -4.343 -0.610 -0.184 RESID 55 (G): 2.180 ----- -2.926 -1.089 ----- -0.584 RESID 56 (Q): -3.272 -0.336 -3.257 -0.586 -1.128 -0.175 RESID 57 (Y): -0.462 -0.708 -2.556 -4.465 0.427 0.783 RESID 58 (L): -0.385 -0.302 -3.079 -1.937 -2.718 0.451 RESID 59 (A): -0.923 0.153 -2.390 -1.845 -1.140 0.236 RESID 60 (M): -6.134 -0.086 -1.727 -2.084 -0.579 -0.678 RESID 61 (D): 2.731 -0.245 -1.338 -1.982 -2.385 0.834 RESID 62 (T): -5.144 -0.044 -3.120 -2.335 -1.985 -0.709 RESID 63 (D): 2.039 0.300 -2.509 -3.726 -2.622 0.465 RESID 64 (G): 2.238 ----- -0.997 -1.699 ----- 0.145 RESID 65 (L): 3.301 -0.162 -1.479 -0.657 -4.580 1.267 RESID 66 (L): 1.899 0.368 -2.602 -2.580 -1.722 -1.432 RESID 67 (Y): -1.633 0.150 -4.123 -1.808 -1.536 0.699 RESID 68 (G): -2.587 ----- -2.558 -2.546 ----- 0.322 RESID 69 (S): 2.532 0.119 -1.128 -2.500 -1.815 0.990 RESID 70 (Q): 6.593 -0.216 -3.770 -1.042 -2.164 0.535 RESID 71 (T): -5.197 -0.090 ----- -3.709 ----- -0.042 RESID 72 (P): ----- -0.046 -2.648 -2.249 -4.937 ----- RESID 73 (N): -0.985 ----- ----- -1.559 ----- -0.390 RESID 74 (E): ----- 0.243 -1.734 -1.986 -2.136 0.216 RESID 75 (E): 0.099 0.083 -3.875 -1.901 -3.721 0.320 RESID 76 (C): -2.402 0.843 -3.120 -4.210 -2.028 0.327 RESID 77 (L): -2.687 0.817 -1.384 -3.409 0.115 -0.621 RESID 78 (F): 1.761 -0.102 -2.732 -1.620 -3.143 1.200 RESID 79 (L): 0.629 -0.215 -2.990 -2.682 -4.847 0.736 RESID 80 (E): 0.029 0.174 -2.275 -3.561 -0.382 -0.291 RESID 81 (R): 5.243 0.004 -2.163 -1.457 5.058 0.571 RESID 82 (L): 1.492 -0.011 -1.875 -1.371 -2.275 -0.372 RESID 83 (E): -11.168 0.397 -1.112 -4.061 2.354 -1.253 RESID 84 (E): -3.407 0.083 -1.370 -1.975 -1.126 -0.572 RESID 85 (N): 1.117 -0.049 -2.101 -2.839 -2.497 -0.244 RESID 86 (H): -6.890 -0.263 -3.327 -1.990 -6.917 0.316 RESID 87 (Y): -0.072 0.126 -3.236 -1.959 -1.231 -0.120 RESID 88 (N): 1.049 0.238 -2.055 -2.555 -1.533 1.087 RESID 89 (T): -4.957 0.170 -2.708 -3.170 -0.973 -0.170 RESID 90 (Y): -6.068 0.256 -2.432 -1.532 -0.846 1.152 RESID 91 (I): -0.290 0.381 -2.788 -3.524 -4.063 0.180 RESID 92 (S): -2.105 -0.429 -1.490 -2.827 -1.585 -0.059 RESID 93 (K): 3.683 -0.160 -1.856 -1.400 -1.671 -0.044 RESID 94 (K): 2.603 -0.124 -3.149 -1.915 -2.093 0.498 RESID 95 (H): -3.492 0.166 0.034 -3.418 -2.309 -0.486 RESID 96 (A): 2.154 -0.083 -0.740 -0.300 -2.967 -0.528 RESID 97 (E): -1.675 0.017 -2.881 -2.591 -2.441 0.138 RESID 98 (K): -0.888 -0.126 -1.976 -2.941 -2.071 -0.590 RESID 99 (N): -3.032 -0.777 -3.808 -1.838 -1.564 0.149 RESID 100 (W): -3.538 -0.445 -3.813 -1.111 -0.393 -1.308 RESID 101 (F): 3.228 0.234 -1.589 -1.340 -2.274 -0.261 RESID 102 (V): 0.166 -0.373 -0.912 -1.018 -2.470 0.210 RESID 103 (G): 1.218 ----- -2.810 -1.145 ----- 0.742 RESID 104 (L): -0.798 0.078 -1.414 -2.529 -2.624 0.365 RESID 105 (K): -2.706 0.007 -0.883 -2.219 ----- 0.234 RESID 106 (K): 2.474 -0.300 -3.520 -1.928 -2.605 0.474 RESID 107 (N): -1.245 0.116 -1.423 -4.400 -2.889 -0.793 RESID 108 (G): 4.439 ----- -4.410 -2.290 ----- 0.266 RESID 109 (S): -4.407 -0.075 -2.921 -2.538 -3.003 -0.645 RESID 110 (C): -2.400 -0.273 -2.930 -0.289 8.604 0.306 RESID 111 (K): 6.524 -0.052 -3.335 -3.234 -2.365 -0.235 RESID 112 (R): 5.660 -0.564 -2.812 -0.858 -3.443 0.334 RESID 113 (G): -3.053 ----- -3.274 -1.813 ----- 1.475 RESID 114 (P): ----- 0.129 -3.536 -1.789 ----- ----- RESID 115 (R): -1.045 0.252 -2.019 -5.006 -3.051 -0.233 RESID 116 (T): 0.816 0.670 -1.698 -2.864 -0.109 0.196 RESID 117 (H): -7.678 0.278 -2.140 -1.569 -1.436 -0.829 RESID 118 (Y): 3.801 -0.203 -2.868 -1.274 -8.640 0.585 RESID 119 (G): 5.725 ----- -1.062 -2.104 ----- -0.442 RESID 120 (Q): -0.100 -0.079 -0.265 -1.759 -3.871 -0.588 RESID 121 (K): 1.504 -0.231 -5.151 -1.516 -2.947 0.019 RESID 122 (A): -5.879 0.018 -6.171 -2.159 0.157 -0.210 RESID 123 (I): -10.108 0.984 -2.275 -4.931 -2.123 -1.891 RESID 124 (L): 1.632 0.302 -2.338 -3.360 -2.429 -0.157 RESID 125 (F): 2.614 0.313 -1.838 -2.276 -2.475 1.124 RESID 126 (L): 2.971 ----- ----- -3.376 ----- 1.016 RESID 127 (P): ----- 0.658 -1.778 -3.470 -2.905 ----- RESID 128 (L): 2.962 ----- 1.253 -2.281 ----- 1.517 RESID 129 (P): ----- 0.242 -2.462 -2.601 -2.355 ----- DATA CS_STAT_INFO N RMS: 3.650 ppm Count: 121 Average Difference: 0.417 +/- 3.641 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 133 Average Difference: -0.032 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 2.678 ppm Count: 122 Average Difference: 2.442 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 2.510 ppm Count: 128 Average Difference: 2.265 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 3.546 ppm Count: 104 Average Difference: 2.030 +/- 2.922 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 122 Average Difference: -0.110 +/- 0.695 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.741 -0.741 RESID 2 (K): HA 4.270 4.270 4.427 -0.157 RESID 2 (K): C 174.300 174.300 176.816 -2.516 RESID 2 (K): CA 51.913 51.913 57.221 -5.308 RESID 2 (K): H 7.955 7.955 8.218 -0.263 RESID 3 (K): N 131.140 131.140 120.350 10.790 RESID 3 (K): HA 4.600 4.600 4.625 -0.025 RESID 3 (K): CA 51.900 51.900 53.745 -1.845 RESID 3 (K): H 8.060 8.060 7.729 0.331 RESID 4 (P): HA 4.716 4.716 4.589 0.127 RESID 4 (P): C 172.359 172.359 175.805 -3.446 RESID 4 (P): CA 60.687 60.687 62.620 -1.933 RESID 4 (P): CB 30.627 30.627 32.187 -1.560 RESID 5 (K): N 119.100 119.100 119.540 -0.440 RESID 5 (K): HA 5.062 5.062 4.983 0.079 RESID 5 (K): C 171.776 171.776 175.937 -4.161 RESID 5 (K): CA 51.445 51.445 54.074 -2.629 RESID 5 (K): CB 34.945 34.945 36.793 -1.848 RESID 5 (K): H 9.357 9.357 8.125 1.232 RESID 6 (L): N 117.400 117.400 122.991 -5.591 RESID 6 (L): HA 4.984 4.984 4.660 0.324 RESID 6 (L): C 174.676 174.676 176.344 -1.668 RESID 6 (L): CA 50.259 50.259 54.211 -3.952 RESID 6 (L): CB 41.472 41.472 43.281 -1.809 RESID 6 (L): H 8.944 8.944 8.878 0.066 RESID 7 (L): N 125.000 125.000 124.695 0.305 RESID 7 (L): HA 5.083 5.083 4.673 0.410 RESID 7 (L): C 172.290 172.290 175.616 -3.326 RESID 7 (L): CA 53.596 53.596 54.276 -0.680 RESID 7 (L): H 10.297 10.297 9.063 1.234 RESID 8 (Y): N 125.000 125.000 127.146 -2.146 RESID 8 (Y): HA 4.592 4.592 4.560 0.032 RESID 8 (Y): C 171.270 171.270 174.655 -3.385 RESID 8 (Y): CA 54.761 54.761 57.128 -2.367 RESID 8 (Y): CB 37.988 37.988 40.134 -2.146 RESID 8 (Y): H 8.483 8.483 8.329 0.154 RESID 9 (C): N 130.104 130.104 126.703 3.401 RESID 9 (C): HA 4.163 4.163 4.289 -0.126 RESID 9 (C): C 172.619 172.619 175.279 -2.660 RESID 9 (C): CA 55.588 55.588 56.899 -1.311 RESID 9 (C): CB 26.864 26.864 30.002 -3.138 RESID 9 (C): H 9.235 9.235 7.852 1.383 RESID 10 (S): N 122.600 122.600 121.992 0.608 RESID 10 (S): HA 3.920 3.920 4.343 -0.423 RESID 10 (S): C 172.210 172.210 175.104 -2.894 RESID 10 (S): CA 57.853 57.853 59.246 -1.393 RESID 10 (S): CB 61.820 61.820 63.243 -1.423 RESID 10 (S): H 8.173 8.173 8.267 -0.094 RESID 11 (N): N 119.550 119.550 120.244 -0.694 RESID 11 (N): HA 4.360 4.360 4.510 -0.150 RESID 11 (N): CA 52.430 52.430 55.313 -2.883 RESID 11 (N): H 7.450 7.450 7.551 -0.101 RESID 12 (G): N 109.300 109.300 105.146 4.154 RESID 12 (G): C 171.806 171.806 173.809 -2.003 RESID 12 (G): CA 41.915 41.915 44.965 -3.050 RESID 12 (G): H 7.096 7.096 8.128 -1.032 RESID 13 (G): N 109.300 109.300 108.192 1.108 RESID 13 (G): C 170.445 170.445 172.356 -1.911 RESID 13 (G): CA 44.272 44.272 44.244 0.028 RESID 13 (G): H 7.096 7.096 8.034 -0.938 RESID 14 (H): N 113.600 113.600 116.970 -3.370 RESID 14 (H): HA 4.104 4.104 4.947 -0.843 RESID 14 (H): C 171.281 171.281 174.057 -2.776 RESID 14 (H): CA 54.319 54.319 54.440 -0.121 RESID 14 (H): CB 31.792 31.792 31.904 -0.112 RESID 14 (H): H 6.302 6.302 7.505 -1.203 RESID 15 (F): N 120.700 120.700 120.433 0.267 RESID 15 (F): HA 5.390 5.390 5.223 0.167 RESID 15 (F): C 173.938 173.938 176.154 -2.216 RESID 15 (F): CA 54.273 54.273 57.474 -3.201 RESID 15 (F): CB 37.632 37.632 40.569 -2.937 RESID 15 (F): H 9.298 9.298 9.038 0.260 RESID 16 (L): N 124.700 124.700 124.247 0.453 RESID 16 (L): HA 4.394 4.394 4.395 -0.001 RESID 16 (L): C 171.758 171.758 175.439 -3.681 RESID 16 (L): CA 54.440 54.440 55.168 -0.728 RESID 16 (L): CB 41.301 41.301 42.246 -0.945 RESID 16 (L): H 8.480 8.480 8.428 0.052 RESID 17 (R): N 126.971 126.971 127.934 -0.963 RESID 17 (R): HA 4.715 4.715 5.029 -0.314 RESID 17 (R): C 171.302 171.302 174.702 -3.400 RESID 17 (R): CA 53.301 53.301 54.485 -1.184 RESID 17 (R): CB 32.620 32.620 33.671 -1.051 RESID 17 (R): H 9.339 9.339 8.305 1.034 RESID 18 (I): N 120.966 120.966 125.895 -4.929 RESID 18 (I): HA 4.563 4.563 4.293 0.270 RESID 18 (I): C 173.747 173.747 174.457 -0.710 RESID 18 (I): CA 57.903 57.903 60.474 -2.571 RESID 18 (I): H 6.989 6.989 8.024 -1.035 RESID 19 (L): N 128.097 128.097 127.337 0.760 RESID 19 (L): CA 51.419 51.419 53.365 -1.946 RESID 19 (L): H 8.940 8.940 7.550 1.390 RESID 20 (P): HA 4.319 4.319 4.258 0.061 RESID 20 (P): C 173.966 173.966 176.923 -2.957 RESID 20 (P): CA 62.710 62.710 64.683 -1.973 RESID 20 (P): CB 29.518 29.518 31.617 -2.099 RESID 21 (D): N 114.000 114.000 115.896 -1.896 RESID 21 (D): HA 4.513 4.513 4.503 0.010 RESID 21 (D): C 174.570 174.570 176.562 -1.992 RESID 21 (D): CA 51.361 51.361 55.674 -4.313 RESID 21 (D): CB 37.419 37.419 40.716 -3.297 RESID 21 (D): H 7.415 7.415 8.228 -0.813 RESID 22 (G): N 109.100 109.100 109.094 0.006 RESID 22 (G): C 172.565 172.565 173.180 -0.615 RESID 22 (G): CA 43.166 43.166 44.604 -1.438 RESID 22 (G): H 8.404 8.404 8.057 0.347 RESID 23 (T): N 116.800 116.800 116.438 0.362 RESID 23 (T): HA 4.489 4.489 4.580 -0.091 RESID 23 (T): C 170.170 170.170 173.386 -3.216 RESID 23 (T): CA 61.304 61.304 61.839 -0.535 RESID 23 (T): CB 67.455 67.455 71.052 -3.597 RESID 23 (T): H 7.894 7.894 7.745 0.149 RESID 24 (V): N 123.100 123.100 129.497 -6.397 RESID 24 (V): HA 5.084 5.084 4.547 0.537 RESID 24 (V): C 171.629 171.629 174.956 -3.327 RESID 24 (V): CA 58.203 58.203 62.584 -4.381 RESID 24 (V): CB 31.847 31.847 31.607 0.240 RESID 24 (V): H 7.792 7.792 8.160 -0.368 RESID 25 (D): N 131.200 131.200 125.869 5.331 RESID 25 (D): HA 4.313 4.313 4.966 -0.653 RESID 25 (D): C 170.281 170.281 175.019 -4.738 RESID 25 (D): CA 50.847 50.847 52.405 -1.558 RESID 25 (D): CB 38.730 38.730 44.389 -5.660 RESID 25 (D): H 8.906 8.906 8.188 0.718 RESID 26 (G): N 102.500 102.500 105.512 -3.012 RESID 26 (G): C 169.975 169.975 173.537 -3.562 RESID 26 (G): CA 42.057 42.057 44.004 -1.947 RESID 26 (G): H 7.891 7.891 8.080 -0.189 RESID 27 (T): N 112.700 112.700 116.427 -3.727 RESID 27 (T): HA 5.189 5.189 4.974 0.215 RESID 27 (T): C 170.554 170.554 175.339 -4.785 RESID 27 (T): CA 56.740 56.740 60.123 -3.383 RESID 27 (T): CB 67.326 67.326 70.775 -3.449 RESID 27 (T): H 8.529 8.529 8.139 0.390 RESID 28 (R): N 127.500 127.500 126.147 1.353 RESID 28 (R): HA 4.691 4.691 4.316 0.375 RESID 28 (R): C 173.450 173.450 176.577 -3.127 RESID 28 (R): CA 54.938 54.938 57.331 -2.393 RESID 28 (R): CB 37.260 37.260 30.574 6.686 RESID 28 (R): H 8.993 8.993 8.747 0.246 RESID 29 (D): N 121.000 121.000 120.504 0.496 RESID 29 (D): HA 4.661 4.661 4.619 0.042 RESID 29 (D): C 172.275 172.275 176.546 -4.271 RESID 29 (D): CA 50.779 50.779 54.947 -4.168 RESID 29 (D): CB 38.511 38.511 41.761 -3.250 RESID 29 (D): H 8.323 8.323 7.745 0.578 RESID 30 (R): N 126.100 126.100 125.995 0.105 RESID 30 (R): HA 3.592 3.592 4.036 -0.444 RESID 30 (R): C 173.454 173.454 175.947 -2.493 RESID 30 (R): CA 54.924 54.924 56.394 -1.470 RESID 30 (R): CB 28.367 28.367 30.487 -2.120 RESID 30 (R): H 8.342 8.342 8.493 -0.151 RESID 31 (S): N 113.600 113.600 113.986 -0.386 RESID 31 (S): HA 4.397 4.397 4.461 -0.064 RESID 31 (S): C 171.758 171.758 174.147 -2.389 RESID 31 (S): CA 55.918 55.918 57.786 -1.868 RESID 31 (S): CB 61.807 61.807 63.493 -1.686 RESID 31 (S): H 8.379 8.379 7.623 0.756 RESID 32 (D): N 125.000 125.000 121.635 3.365 RESID 32 (D): HA 4.276 4.276 4.695 -0.419 RESID 32 (D): C 174.497 174.497 176.840 -2.343 RESID 32 (D): CA 53.116 53.116 53.918 -0.802 RESID 32 (D): CB 41.585 41.585 42.499 -0.914 RESID 32 (D): H 7.105 7.105 7.702 -0.597 RESID 33 (Q): N 124.700 124.700 120.477 4.223 RESID 33 (Q): HA 4.061 4.061 4.398 -0.337 RESID 33 (Q): C 174.900 174.900 176.493 -1.593 RESID 33 (Q): CA 55.127 55.127 56.906 -1.779 RESID 33 (Q): CB 26.601 26.601 29.174 -2.573 RESID 33 (Q): H 8.775 8.775 8.681 0.094 RESID 34 (H): N 116.700 116.700 117.172 -0.472 RESID 34 (H): HA 4.885 4.885 4.723 0.162 RESID 34 (H): C 172.307 172.307 175.661 -3.354 RESID 34 (H): CA 55.739 55.739 57.057 -1.318 RESID 34 (H): CB 26.065 26.065 30.179 -4.114 RESID 34 (H): H 9.681 9.681 8.295 1.386 RESID 35 (I): N 108.600 108.600 113.759 -5.159 RESID 35 (I): HA 5.114 5.114 4.630 0.484 RESID 35 (I): C 172.249 172.249 175.304 -3.055 RESID 35 (I): CA 58.395 58.395 60.316 -1.921 RESID 35 (I): CB 35.989 35.989 38.653 -2.664 RESID 35 (I): H 6.711 6.711 7.423 -0.712 RESID 36 (Q): N 120.018 120.018 120.416 -0.398 RESID 36 (Q): HA 4.261 4.261 4.195 0.066 RESID 36 (Q): C 172.952 172.952 175.020 -2.068 RESID 36 (Q): CA 55.111 55.111 56.516 -1.405 RESID 36 (Q): CB 25.190 25.190 28.862 -3.672 RESID 36 (Q): H 7.178 7.178 7.840 -0.662 RESID 37 (L): N 127.600 127.600 125.069 2.531 RESID 37 (L): HA 5.315 5.315 5.010 0.305 RESID 37 (L): C 172.877 172.877 175.269 -2.392 RESID 37 (L): CA 51.329 51.329 53.406 -2.077 RESID 37 (L): CB 42.165 42.165 45.238 -3.073 RESID 37 (L): H 9.110 9.110 7.869 1.241 RESID 38 (Q): N 120.583 120.583 121.249 -0.666 RESID 38 (Q): HA 4.623 4.623 4.673 -0.050 RESID 38 (Q): C 172.676 172.676 174.251 -1.575 RESID 38 (Q): CA 51.810 51.810 54.299 -2.489 RESID 38 (Q): CB 29.259 29.259 30.318 -1.059 RESID 38 (Q): H 9.556 9.556 8.739 0.817 RESID 39 (L): N 131.700 131.700 128.629 3.071 RESID 39 (L): HA 5.506 5.506 4.817 0.689 RESID 39 (L): C 174.601 174.601 176.564 -1.963 RESID 39 (L): CA 53.062 53.062 54.456 -1.394 RESID 39 (L): CB 40.765 40.765 42.176 -1.411 RESID 39 (L): H 8.926 8.926 8.750 0.176 RESID 40 (S): N 115.900 115.900 118.577 -2.677 RESID 40 (S): HA 4.676 4.676 4.987 -0.311 RESID 40 (S): C 170.046 170.046 173.488 -3.442 RESID 40 (S): CA 54.925 54.925 56.855 -1.930 RESID 40 (S): CB 46.694 46.694 65.668 -18.974 RESID 40 (S): H 8.569 8.569 7.995 0.574 RESID 41 (A): N 125.900 125.900 129.191 -3.291 RESID 41 (A): HA 5.016 5.016 4.961 0.055 RESID 41 (A): C 175.352 175.352 177.575 -2.223 RESID 41 (A): CA 49.309 49.309 50.873 -1.564 RESID 41 (A): CB 27.376 27.376 20.121 7.255 RESID 41 (A): H 8.357 8.357 8.909 -0.552 RESID 42 (E): N 125.400 125.400 123.323 2.077 RESID 42 (E): HA 4.444 4.444 4.459 -0.015 RESID 42 (E): C 174.014 174.014 176.795 -2.781 RESID 42 (E): CA 54.611 54.611 57.373 -2.762 RESID 42 (E): CB 28.181 28.181 30.494 -2.313 RESID 42 (E): H 8.485 8.485 9.225 -0.740 RESID 43 (S): N 113.900 113.900 114.558 -0.658 RESID 43 (S): HA 4.516 4.516 4.701 -0.185 RESID 43 (S): C 171.119 171.119 173.288 -2.169 RESID 43 (S): CA 55.014 55.014 57.550 -2.536 RESID 43 (S): CB 61.687 61.687 65.117 -3.430 RESID 43 (S): H 8.020 8.020 7.826 0.194 RESID 44 (V): N 121.100 121.100 122.146 -1.046 RESID 44 (V): HA 3.868 3.868 3.988 -0.120 RESID 44 (V): C 175.533 175.533 176.739 -1.206 RESID 44 (V): CA 62.838 62.838 63.051 -0.213 RESID 44 (V): CB 28.991 28.991 30.484 -1.493 RESID 44 (V): H 8.113 8.113 8.329 -0.216 RESID 45 (G): N 115.545 115.545 115.705 -0.160 RESID 45 (G): C 170.948 170.948 173.621 -2.673 RESID 45 (G): CA 43.553 43.553 44.885 -1.332 RESID 45 (G): H 8.807 8.807 8.212 0.595 RESID 46 (E): N 121.200 121.200 124.329 -3.129 RESID 46 (E): HA 5.442 5.442 4.654 0.788 RESID 46 (E): C 173.583 173.583 175.673 -2.090 RESID 46 (E): CA 52.751 52.751 56.788 -4.037 RESID 46 (E): CB 29.432 29.432 30.454 -1.022 RESID 46 (E): H 7.985 7.985 8.244 -0.259 RESID 47 (V): N 116.400 116.400 118.927 -2.527 RESID 47 (V): HA 5.505 5.505 4.930 0.575 RESID 47 (V): C 172.960 172.960 174.061 -1.101 RESID 47 (V): CA 56.846 56.846 59.900 -3.054 RESID 47 (V): CB 33.714 33.714 35.166 -1.452 RESID 47 (V): H 9.560 9.560 8.687 0.873 RESID 48 (Y): N 117.400 117.400 120.952 -3.552 RESID 48 (Y): HA 5.290 5.290 4.983 0.307 RESID 48 (Y): C 173.423 173.423 176.634 -3.211 RESID 48 (Y): CA 54.331 54.331 57.580 -3.249 RESID 48 (Y): CB 39.296 39.296 40.877 -1.581 RESID 48 (Y): H 8.415 8.415 8.422 -0.007 RESID 49 (I): N 123.100 123.100 126.523 -3.423 RESID 49 (I): HA 4.341 4.341 4.294 0.047 RESID 49 (I): C 170.853 170.853 174.591 -3.738 RESID 49 (I): CA 59.573 59.573 61.014 -1.440 RESID 49 (I): CB 40.504 40.504 36.919 3.585 RESID 49 (I): H 10.532 10.532 9.343 1.189 RESID 50 (K): N 122.800 122.800 126.915 -4.115 RESID 50 (K): HA 4.991 4.991 4.871 0.120 RESID 50 (K): C 173.759 173.759 175.304 -1.545 RESID 50 (K): CA 51.179 51.179 54.159 -2.980 RESID 50 (K): CB 34.816 34.816 35.373 -0.557 RESID 50 (K): H 9.111 9.111 7.825 1.286 RESID 51 (S): N 117.579 117.579 119.320 -1.741 RESID 51 (S): HA 4.666 4.666 5.028 -0.362 RESID 51 (S): C 175.084 175.084 175.665 -0.581 RESID 51 (S): CA 55.043 55.043 56.517 -1.474 RESID 51 (S): CB 61.065 61.065 64.543 -3.478 RESID 51 (S): H 8.920 8.920 8.167 0.753 RESID 52 (T): N 123.200 123.200 119.371 3.829 RESID 52 (T): HA 3.996 3.996 4.225 -0.229 RESID 52 (T): C 173.566 173.566 175.909 -2.343 RESID 52 (T): CA 62.792 62.792 64.470 -1.678 RESID 52 (T): CB 65.611 65.611 69.069 -3.458 RESID 52 (T): H 8.342 8.342 8.614 -0.272 RESID 53 (E): N 122.000 122.000 121.539 0.461 RESID 53 (E): HA 4.311 4.311 4.247 0.064 RESID 53 (E): C 175.327 175.327 177.975 -2.648 RESID 53 (E): CA 55.889 55.889 58.481 -2.592 RESID 53 (E): CB 28.359 28.359 29.972 -1.613 RESID 53 (E): H 8.312 8.312 8.114 0.198 RESID 54 (T): N 103.100 103.100 112.131 -9.031 RESID 54 (T): HA 4.681 4.681 4.321 0.360 RESID 54 (T): C 173.942 173.942 175.637 -1.695 RESID 54 (T): CA 58.555 58.555 62.695 -4.140 RESID 54 (T): CB 69.030 69.030 69.692 -0.662 RESID 54 (T): H 7.724 7.724 7.824 -0.100 RESID 55 (G): N 110.700 110.700 109.767 0.933 RESID 55 (G): C 170.694 170.694 173.393 -2.699 RESID 55 (G): CA 43.594 43.594 44.604 -1.010 RESID 55 (G): H 7.643 7.643 7.989 -0.346 RESID 56 (Q): N 115.000 115.000 118.139 -3.139 RESID 56 (Q): HA 4.311 4.311 4.616 -0.305 RESID 56 (Q): C 172.141 172.141 175.136 -2.995 RESID 56 (Q): CA 53.898 53.898 54.322 -0.424 RESID 56 (Q): CB 30.456 30.456 32.348 -1.892 RESID 56 (Q): H 7.281 7.281 7.628 -0.347 RESID 57 (Y): N 119.400 119.400 120.926 -1.526 RESID 57 (Y): HA 4.128 4.128 4.752 -0.624 RESID 57 (Y): C 173.320 173.320 175.687 -2.367 RESID 57 (Y): CA 53.356 53.356 58.221 -4.865 RESID 57 (Y): CB 40.466 40.466 39.760 0.706 RESID 57 (Y): H 9.254 9.254 8.682 0.572 RESID 58 (L): N 123.600 123.600 123.467 0.133 RESID 58 (L): HA 4.128 4.128 4.303 -0.175 RESID 58 (L): C 172.320 172.320 175.389 -3.069 RESID 58 (L): CA 53.256 53.256 55.464 -2.208 RESID 58 (L): CB 40.466 40.466 43.120 -2.655 RESID 58 (L): H 9.126 9.126 8.364 0.762 RESID 59 (A): N 126.947 126.947 127.074 -0.127 RESID 59 (A): HA 5.124 5.124 4.788 0.336 RESID 59 (A): C 172.722 172.722 175.080 -2.358 RESID 59 (A): CA 48.450 48.450 50.316 -1.866 RESID 59 (A): CB 21.261 21.261 22.198 -0.937 RESID 59 (A): H 8.656 8.656 8.392 0.264 RESID 60 (M): N 116.602 116.602 123.094 -6.492 RESID 60 (M): HA 5.527 5.527 5.600 -0.073 RESID 60 (M): C 173.753 173.753 175.040 -1.287 RESID 60 (M): CA 52.251 52.251 54.372 -2.121 RESID 60 (M): CB 35.046 35.046 35.901 -0.855 RESID 60 (M): H 7.521 7.521 8.363 -0.842 RESID 61 (D): N 128.445 128.445 125.822 2.623 RESID 61 (D): HA 5.046 5.046 5.186 -0.140 RESID 61 (D): C 175.800 175.800 177.409 -1.609 RESID 61 (D): CA 51.480 51.480 53.816 -2.336 RESID 61 (D): CB 39.346 39.346 42.053 -2.707 RESID 61 (D): H 9.159 9.159 8.284 0.875 RESID 62 (T): N 107.806 107.806 112.180 -4.374 RESID 62 (T): HA 4.134 4.134 4.335 -0.201 RESID 62 (T): C 172.355 172.355 175.770 -3.415 RESID 62 (T): CA 62.626 62.626 64.980 -2.354 RESID 62 (T): CB 66.955 66.955 68.994 -2.039 RESID 62 (T): H 7.972 7.972 8.713 -0.741 RESID 63 (D): N 119.831 119.831 118.235 1.596 RESID 63 (D): HA 4.964 4.964 4.699 0.265 RESID 63 (D): C 174.438 174.438 176.941 -2.503 RESID 63 (D): CA 51.865 51.865 55.857 -3.992 RESID 63 (D): CB 39.182 39.182 41.952 -2.770 RESID 63 (D): H 8.333 8.333 7.940 0.393 RESID 64 (G): N 109.142 109.142 107.034 2.108 RESID 64 (G): C 171.248 171.248 172.105 -0.857 RESID 64 (G): CA 42.923 42.923 44.611 -1.688 RESID 64 (G): H 8.264 8.264 8.081 0.183 RESID 65 (L): N 123.137 123.137 120.392 2.745 RESID 65 (L): HA 4.529 4.529 4.713 -0.184 RESID 65 (L): C 174.507 174.507 175.622 -1.115 RESID 65 (L): CA 52.224 52.224 52.675 -0.451 RESID 65 (L): CB 40.557 40.557 45.347 -4.790 RESID 65 (L): H 8.636 8.636 7.393 1.243 RESID 66 (L): N 124.493 124.493 122.695 1.798 RESID 66 (L): HA 5.714 5.714 5.210 0.504 RESID 66 (L): C 174.070 174.070 176.616 -2.546 RESID 66 (L): CA 51.635 51.635 53.987 -2.352 RESID 66 (L): CB 40.474 40.474 42.120 -1.646 RESID 66 (L): H 7.431 7.431 8.632 -1.201 RESID 67 (Y): N 120.360 120.360 121.429 -1.069 RESID 67 (Y): HA 5.023 5.023 4.987 0.036 RESID 67 (Y): C 169.640 169.640 173.953 -4.313 RESID 67 (Y): CA 54.076 54.076 55.983 -1.907 RESID 67 (Y): CB 38.903 38.903 41.175 -2.272 RESID 67 (Y): H 9.237 9.237 8.314 0.923 RESID 68 (G): N 105.646 105.646 109.188 -3.542 RESID 68 (G): C 170.551 170.551 173.580 -3.029 RESID 68 (G): CA 41.569 41.569 44.206 -2.637 RESID 68 (G): H 8.928 8.928 8.625 0.303 RESID 69 (S): N 120.100 120.100 119.185 0.915 RESID 69 (S): HA 4.966 4.966 4.832 0.134 RESID 69 (S): C 174.219 174.219 175.400 -1.181 RESID 69 (S): CA 53.737 53.737 57.055 -3.318 RESID 69 (S): CB 63.042 63.042 65.441 -2.399 RESID 69 (S): H 9.608 9.608 8.594 1.014 RESID 70 (Q): N 127.339 127.339 122.695 4.644 RESID 70 (Q): HA 4.286 4.286 4.332 -0.046 RESID 70 (Q): C 173.241 173.241 177.059 -3.818 RESID 70 (Q): CA 56.139 56.139 57.987 -1.849 RESID 70 (Q): CB 27.092 27.092 29.124 -2.032 RESID 70 (Q): H 9.343 9.343 8.790 0.553 RESID 71 (T): N 108.100 108.100 112.857 -4.757 RESID 71 (T): HA 4.780 4.780 4.782 -0.002 RESID 71 (T): CA 55.203 55.203 58.984 -3.781 RESID 71 (T): H 7.532 7.532 7.922 -0.390 RESID 72 (P): HA 4.173 4.173 4.281 -0.108 RESID 72 (P): C 172.920 172.920 175.555 -2.635 RESID 72 (P): CA 60.050 60.050 62.420 -2.370 RESID 72 (P): CB 26.678 26.678 31.557 -4.879 RESID 73 (N): N 119.200 119.200 120.881 -1.681 RESID 73 (N): CA 49.994 49.994 51.351 -1.357 RESID 73 (N): H 7.321 7.321 7.767 -0.446 RESID 74 (E): HA 4.130 4.130 3.899 0.231 RESID 74 (E): C 176.352 176.352 177.979 -1.627 RESID 74 (E): CA 57.131 57.131 59.135 -2.004 RESID 74 (E): CB 27.005 27.005 29.106 -2.101 RESID 74 (E): H 9.030 9.030 8.848 0.182 RESID 75 (E): N 119.200 119.200 118.941 0.259 RESID 75 (E): HA 4.206 4.206 4.107 0.099 RESID 75 (E): C 173.866 173.866 177.721 -3.855 RESID 75 (E): CA 56.343 56.343 58.044 -1.702 RESID 75 (E): CB 26.028 26.028 29.689 -3.661 RESID 75 (E): H 8.574 8.574 8.028 0.546 RESID 76 (C): N 113.800 113.800 116.718 -2.918 RESID 76 (C): HA 5.426 5.426 4.623 0.803 RESID 76 (C): C 170.849 170.849 173.881 -3.032 RESID 76 (C): CA 55.635 55.635 60.079 -4.444 RESID 76 (C): CB 26.036 26.036 28.049 -2.013 RESID 76 (C): H 7.727 7.727 7.429 0.298 RESID 77 (L): N 118.069 118.069 120.851 -2.782 RESID 77 (L): HA 4.555 4.555 3.820 0.735 RESID 77 (L): C 173.882 173.882 174.777 -0.895 RESID 77 (L): CA 51.793 51.793 54.704 -2.911 RESID 77 (L): CB 42.123 42.123 42.215 -0.092 RESID 77 (L): H 6.241 6.241 6.847 -0.606 RESID 78 (F): N 122.377 122.377 120.759 1.618 RESID 78 (F): HA 5.169 5.169 5.311 -0.142 RESID 78 (F): C 171.853 171.853 175.023 -3.170 RESID 78 (F): CA 54.917 54.917 56.347 -1.430 RESID 78 (F): CB 40.597 40.597 42.866 -2.269 RESID 78 (F): H 9.067 9.067 8.145 0.922 RESID 79 (L): N 122.126 122.126 123.085 -0.959 RESID 79 (L): HA 4.686 4.686 4.697 -0.011 RESID 79 (L): C 173.055 173.055 176.261 -3.206 RESID 79 (L): CA 51.232 51.232 54.340 -3.108 RESID 79 (L): CB 38.511 38.511 42.648 -4.137 RESID 79 (L): H 9.958 9.958 9.252 0.706 RESID 80 (E): N 126.300 126.300 126.406 -0.106 RESID 80 (E): HA 4.832 4.832 4.896 -0.064 RESID 80 (E): C 173.355 173.355 175.849 -2.494 RESID 80 (E): CA 52.558 52.558 56.086 -3.528 RESID 80 (E): CB 30.892 30.892 31.324 -0.432 RESID 80 (E): H 8.347 8.347 8.524 -0.177 RESID 81 (R): N 129.522 129.522 123.883 5.639 RESID 81 (R): HA 4.659 4.659 4.682 -0.023 RESID 81 (R): C 172.258 172.258 174.286 -2.028 RESID 81 (R): CA 52.288 52.288 53.889 -1.601 RESID 81 (R): CB 38.588 38.588 33.707 4.881 RESID 81 (R): H 8.840 8.840 8.206 0.634 RESID 82 (L): N 125.700 125.700 123.650 2.050 RESID 82 (L): HA 4.875 4.875 5.031 -0.156 RESID 82 (L): C 174.567 174.567 176.303 -1.736 RESID 82 (L): CA 52.631 52.631 53.893 -1.262 RESID 82 (L): CB 40.304 40.304 42.939 -2.635 RESID 82 (L): H 8.347 8.347 8.714 -0.367 RESID 83 (E): N 116.100 116.100 127.033 -10.933 RESID 83 (E): HA 4.974 4.974 4.553 0.421 RESID 83 (E): C 174.885 174.885 175.880 -0.995 RESID 83 (E): CA 51.723 51.723 55.828 -4.105 RESID 83 (E): CB 33.703 33.703 31.382 2.321 RESID 83 (E): H 7.204 7.204 8.532 -1.328 RESID 84 (E): N 120.300 120.300 123.375 -3.075 RESID 84 (E): HA 4.112 4.112 4.019 0.093 RESID 84 (E): C 174.261 174.261 175.643 -1.382 RESID 84 (E): CA 55.553 55.553 57.470 -1.917 RESID 84 (E): CB 27.117 27.117 28.241 -1.124 RESID 84 (E): H 8.626 8.626 9.173 -0.547 RESID 85 (N): N 114.800 114.800 113.350 1.450 RESID 85 (N): HA 4.343 4.343 4.391 -0.048 RESID 85 (N): C 172.203 172.203 174.313 -2.110 RESID 85 (N): CA 51.788 51.788 54.605 -2.817 RESID 85 (N): CB 35.301 35.301 37.779 -2.478 RESID 85 (N): H 8.429 8.429 8.665 -0.235 RESID 86 (H): N 108.737 108.737 115.715 -6.978 RESID 86 (H): HA 4.260 4.260 4.539 -0.279 RESID 86 (H): C 171.039 171.039 174.356 -3.317 RESID 86 (H): CA 55.255 55.255 57.300 -2.045 RESID 86 (H): CB 24.858 24.858 31.635 -6.777 RESID 86 (H): H 8.081 8.081 7.726 0.355 RESID 87 (Y): N 117.738 117.738 118.607 -0.869 RESID 87 (Y): HA 4.836 4.836 4.520 0.316 RESID 87 (Y): C 171.983 171.983 175.226 -3.243 RESID 87 (Y): CA 56.163 56.163 59.030 -2.867 RESID 87 (Y): CB 38.643 38.643 38.950 -0.307 RESID 87 (Y): H 7.632 7.632 7.730 -0.098 RESID 88 (N): N 118.891 118.891 119.684 -0.793 RESID 88 (N): HA 5.837 5.837 5.466 0.371 RESID 88 (N): C 172.471 172.471 175.046 -2.575 RESID 88 (N): CA 50.063 50.063 52.360 -2.297 RESID 88 (N): CB 40.242 40.242 40.439 -0.197 RESID 88 (N): H 9.840 9.840 9.086 0.754 RESID 89 (T): N 108.521 108.521 114.752 -6.231 RESID 89 (T): HA 5.127 5.127 5.113 0.014 RESID 89 (T): C 170.548 170.548 173.511 -2.963 RESID 89 (T): CA 57.357 57.357 60.091 -2.734 RESID 89 (T): CB 70.868 70.868 72.081 -1.213 RESID 89 (T): H 8.380 8.380 8.776 -0.396 RESID 90 (Y): N 119.000 119.000 121.533 -2.533 RESID 90 (Y): HA 5.472 5.472 5.048 0.424 RESID 90 (Y): C 172.442 172.442 174.853 -2.411 RESID 90 (Y): CA 55.106 55.106 57.277 -2.171 RESID 90 (Y): CB 39.047 39.047 40.779 -1.732 RESID 90 (Y): H 10.247 10.247 8.987 1.260 RESID 91 (I): N 122.546 122.546 123.326 -0.780 RESID 91 (I): HA 4.673 4.673 4.439 0.234 RESID 91 (I): C 172.924 172.924 175.395 -2.471 RESID 91 (I): CA 56.346 56.346 60.094 -3.748 RESID 91 (I): CB 36.627 36.627 40.951 -4.324 RESID 91 (I): H 8.781 8.781 8.834 -0.053 RESID 92 (S): N 120.200 120.200 121.134 -0.934 RESID 92 (S): HA 4.016 4.016 4.501 -0.485 RESID 92 (S): C 172.863 172.863 174.357 -1.494 RESID 92 (S): CA 55.781 55.781 58.692 -2.911 RESID 92 (S): CB 62.382 62.382 64.693 -2.311 RESID 92 (S): H 8.191 8.191 8.298 -0.107 RESID 93 (K): N 130.618 130.618 126.179 4.439 RESID 93 (K): HA 3.779 3.779 3.973 -0.194 RESID 93 (K): C 176.938 176.938 178.900 -1.962 RESID 93 (K): CA 57.942 57.942 59.046 -1.104 RESID 93 (K): CB 30.889 30.889 32.563 -1.674 RESID 93 (K): H 7.993 7.993 7.914 0.079 RESID 94 (K): N 120.044 120.044 117.447 2.597 RESID 94 (K): HA 3.851 3.851 3.971 -0.120 RESID 94 (K): C 174.491 174.491 177.345 -2.854 RESID 94 (K): CA 55.868 55.868 57.469 -1.601 RESID 94 (K): CB 30.329 30.329 32.328 -1.999 RESID 94 (K): H 8.616 8.616 7.976 0.640 RESID 95 (H): N 114.486 114.486 117.805 -3.319 RESID 95 (H): HA 4.604 4.604 4.552 0.052 RESID 95 (H): C 173.734 173.734 173.782 -0.048 RESID 95 (H): CA 51.180 51.180 54.504 -3.324 RESID 95 (H): CB 26.844 26.844 28.689 -1.845 RESID 95 (H): H 7.249 7.249 7.563 -0.314 RESID 96 (A): N 125.204 125.204 123.480 1.724 RESID 96 (A): HA 4.131 4.131 4.229 -0.098 RESID 96 (A): C 178.508 178.508 179.312 -0.804 RESID 96 (A): CA 53.758 53.758 53.948 -0.190 RESID 96 (A): CB 16.578 16.578 19.584 -3.006 RESID 96 (A): H 7.104 7.104 7.725 -0.621 RESID 97 (E): N 118.007 118.007 119.468 -1.461 RESID 97 (E): HA 4.063 4.063 4.037 0.026 RESID 97 (E): C 174.813 174.813 177.545 -2.732 RESID 97 (E): CA 56.153 56.153 58.422 -2.269 RESID 97 (E): CB 26.241 26.241 28.604 -2.363 RESID 97 (E): H 8.857 8.857 8.726 0.131 RESID 98 (K): N 116.241 116.241 117.331 -1.090 RESID 98 (K): HA 4.280 4.280 4.390 -0.110 RESID 98 (K): C 173.361 173.361 175.164 -1.803 RESID 98 (K): CA 52.852 52.852 55.687 -2.835 RESID 98 (K): CB 29.959 29.959 32.036 -2.077 RESID 98 (K): H 7.196 7.196 7.728 -0.532 RESID 99 (N): N 113.000 113.000 116.035 -3.035 RESID 99 (N): HA 3.772 3.772 4.204 -0.432 RESID 99 (N): C 170.506 170.506 174.122 -3.616 RESID 99 (N): CA 52.240 52.240 53.955 -1.715 RESID 99 (N): CB 35.289 35.289 36.971 -1.682 RESID 99 (N): H 7.842 7.842 7.514 0.328 RESID 100 (W): N 116.000 116.000 120.119 -4.119 RESID 100 (W): HA 4.816 4.816 4.893 -0.077 RESID 100 (W): C 171.701 171.701 175.358 -3.657 RESID 100 (W): CA 53.179 53.179 54.441 -1.262 RESID 100 (W): CB 28.228 28.228 28.593 -0.365 RESID 100 (W): H 6.369 6.369 7.584 -1.215 RESID 101 (F): N 124.185 124.185 121.512 2.673 RESID 101 (F): HA 5.373 5.373 5.407 -0.034 RESID 101 (F): C 175.044 175.044 175.895 -0.851 RESID 101 (F): CA 55.472 55.472 56.806 -1.335 RESID 101 (F): CB 39.220 39.220 41.294 -2.074 RESID 101 (F): H 8.026 8.026 8.073 -0.047 RESID 102 (V): N 120.282 120.282 119.344 0.938 RESID 102 (V): HA 3.939 3.939 4.324 -0.385 RESID 102 (V): C 174.220 174.220 175.331 -1.111 RESID 102 (V): CA 60.975 60.975 61.846 -0.871 RESID 102 (V): CB 30.243 30.243 32.786 -2.543 RESID 102 (V): H 8.499 8.499 8.154 0.345 RESID 103 (G): N 114.668 114.668 113.472 1.196 RESID 103 (G): C 169.388 169.388 172.068 -2.680 RESID 103 (G): CA 43.802 43.802 44.884 -1.082 RESID 103 (G): H 8.996 8.996 8.209 0.787 RESID 104 (L): N 119.100 119.100 119.244 -0.144 RESID 104 (L): HA 4.959 4.959 5.284 -0.325 RESID 104 (L): C 174.252 174.252 175.900 -1.648 RESID 104 (L): CA 51.207 51.207 53.219 -2.012 RESID 104 (L): CB 43.579 43.579 46.489 -2.909 RESID 104 (L): H 8.118 8.118 7.772 0.346 RESID 105 (K): N 118.900 118.900 120.463 -1.563 RESID 105 (K): HA 4.215 4.215 4.244 -0.029 RESID 105 (K): C 176.404 176.404 177.450 -1.046 RESID 105 (K): CA 54.035 54.035 56.031 -1.996 RESID 105 (K): H 8.847 8.847 8.418 0.429 RESID 106 (K): N 122.172 122.172 119.583 2.589 RESID 106 (K): HA 3.624 3.624 3.945 -0.321 RESID 106 (K): C 174.499 174.499 178.457 -3.958 RESID 106 (K): CA 57.672 57.672 59.510 -1.838 RESID 106 (K): CB 29.780 29.780 32.267 -2.487 RESID 106 (K): H 8.980 8.980 8.522 0.458 RESID 107 (N): N 112.743 112.743 115.653 -2.910 RESID 107 (N): HA 4.678 4.678 4.566 0.112 RESID 107 (N): C 174.511 174.511 175.387 -0.876 RESID 107 (N): CA 49.523 49.523 53.913 -4.389 RESID 107 (N): CB 35.121 35.121 38.294 -3.173 RESID 107 (N): H 7.352 7.352 8.149 -0.797 RESID 108 (G): N 109.900 109.900 105.820 4.080 RESID 108 (G): C 169.305 169.305 173.137 -3.832 RESID 108 (G): CA 42.207 42.207 44.426 -2.220 RESID 108 (G): H 7.656 7.656 7.851 -0.195 RESID 109 (S): N 112.357 112.357 114.210 -1.853 RESID 109 (S): HA 4.755 4.755 4.778 -0.023 RESID 109 (S): C 171.244 171.244 173.887 -2.643 RESID 109 (S): CA 55.139 55.139 56.205 -1.066 RESID 109 (S): CB 62.749 62.749 66.798 -4.049 RESID 109 (S): H 7.280 7.280 7.542 -0.262 RESID 110 (C): N 119.883 119.883 121.803 -1.920 RESID 110 (C): HA 4.296 4.296 4.501 -0.205 RESID 110 (C): C 172.131 172.131 175.015 -2.884 RESID 110 (C): CA 57.858 57.858 57.788 0.070 RESID 110 (C): CB 37.322 37.322 27.358 9.964 RESID 110 (C): H 9.070 9.070 8.784 0.286 RESID 111 (K): N 128.642 128.642 125.045 3.597 RESID 111 (K): HA 4.380 4.380 4.321 0.059 RESID 111 (K): C 172.265 172.265 176.547 -4.282 RESID 111 (K): CA 52.117 52.117 54.984 -2.867 RESID 111 (K): CB 30.980 30.980 33.086 -2.106 RESID 111 (K): H 8.095 8.095 8.162 -0.067 RESID 112 (R): N 124.700 124.700 123.955 0.745 RESID 112 (R): HA 4.252 4.252 4.459 -0.207 RESID 112 (R): C 175.240 175.240 177.815 -2.575 RESID 112 (R): CA 54.295 54.295 55.984 -1.689 RESID 112 (R): CB 28.927 28.927 31.306 -2.379 RESID 112 (R): H 8.566 8.566 8.428 0.138 RESID 113 (G): N 106.636 106.636 111.092 -4.456 RESID 113 (G): C 169.610 169.610 172.814 -3.204 RESID 113 (G): CA 44.552 44.552 46.303 -1.751 RESID 113 (G): H 9.408 9.408 7.912 1.496 RESID 114 (P): HA 4.321 4.321 4.213 0.108 RESID 114 (P): C 174.543 174.543 178.082 -3.539 RESID 114 (P): CA 62.529 62.529 64.376 -1.847 RESID 115 (R): N 114.500 114.500 114.800 -0.300 RESID 115 (R): HA 4.508 4.508 4.257 0.251 RESID 115 (R): C 174.680 174.680 176.499 -1.819 RESID 115 (R): CA 52.011 52.011 56.910 -4.899 RESID 115 (R): CB 27.143 27.143 30.184 -3.041 RESID 115 (R): H 8.067 8.067 8.179 -0.112 RESID 116 (T): N 111.716 111.716 111.113 0.603 RESID 116 (T): HA 5.198 5.198 4.556 0.642 RESID 116 (T): C 172.573 172.573 174.054 -1.481 RESID 116 (T): CA 58.712 58.712 61.652 -2.940 RESID 116 (T): CB 70.086 70.086 70.494 -0.408 RESID 116 (T): H 7.643 7.643 7.393 0.250 RESID 117 (H): N 112.914 112.914 120.818 -7.904 RESID 117 (H): HA 4.868 4.868 4.901 -0.033 RESID 117 (H): C 170.344 170.344 172.694 -2.350 RESID 117 (H): CA 53.291 53.291 55.008 -1.717 RESID 117 (H): CB 29.133 29.133 30.600 -1.467 RESID 117 (H): H 7.091 7.091 8.079 -0.988 RESID 118 (Y): N 123.051 123.051 119.318 3.733 RESID 118 (Y): HA 3.897 3.897 4.168 -0.271 RESID 118 (Y): C 174.446 174.446 177.591 -3.145 RESID 118 (Y): CA 58.801 58.801 60.018 -1.217 RESID 118 (Y): CB 29.959 29.959 38.612 -8.653 RESID 118 (Y): H 9.020 9.020 8.521 0.499 RESID 119 (G): N 116.885 116.885 110.878 6.007 RESID 119 (G): C 172.439 172.439 173.618 -1.179 RESID 119 (G): CA 42.599 42.599 44.844 -2.245 RESID 119 (G): H 7.999 7.999 8.519 -0.520 RESID 120 (Q): N 118.266 118.266 117.888 0.378 RESID 120 (Q): HA 4.262 4.262 4.358 -0.096 RESID 120 (Q): C 174.995 174.995 175.308 -0.313 RESID 120 (Q): CA 52.617 52.617 54.344 -1.727 RESID 120 (Q): CB 27.324 27.324 30.879 -3.555 RESID 120 (Q): H 7.003 7.003 7.752 -0.749 RESID 121 (K): N 121.222 121.222 120.901 0.321 RESID 121 (K): HA 3.809 3.809 4.076 -0.267 RESID 121 (K): C 172.702 172.702 177.736 -5.034 RESID 121 (K): CA 56.243 56.243 57.969 -1.726 RESID 121 (K): CB 29.598 29.598 32.513 -2.915 RESID 121 (K): H 8.477 8.477 8.502 -0.025 RESID 122 (A): N 116.019 116.019 121.774 -5.755 RESID 122 (A): HA 3.947 3.947 3.966 -0.019 RESID 122 (A): C 172.756 172.756 179.096 -6.340 RESID 122 (A): CA 52.338 52.338 54.451 -2.113 RESID 122 (A): CB 18.675 18.675 18.612 0.063 RESID 122 (A): H 7.526 7.526 7.726 -0.200 RESID 123 (I): N 101.200 101.200 111.398 -10.198 RESID 123 (I): HA 5.184 5.184 4.313 0.871 RESID 123 (I): C 172.790 172.790 174.873 -2.083 RESID 123 (I): CA 57.297 57.297 61.768 -4.471 RESID 123 (I): CB 35.425 35.425 37.449 -2.024 RESID 123 (I): H 5.794 5.794 7.705 -1.911 RESID 124 (L): N 121.554 121.554 120.337 1.217 RESID 124 (L): HA 4.597 4.597 4.275 0.322 RESID 124 (L): C 173.411 173.411 175.460 -2.049 RESID 124 (L): CA 51.686 51.686 54.838 -3.152 RESID 124 (L): CB 39.622 39.622 41.861 -2.239 RESID 124 (L): H 6.716 6.716 6.857 -0.141 RESID 125 (F): N 121.900 121.900 119.904 1.996 RESID 125 (F): HA 5.612 5.612 5.381 0.231 RESID 125 (F): C 172.768 172.768 174.498 -1.730 RESID 125 (F): CA 54.604 54.604 56.811 -2.207 RESID 125 (F): CB 41.692 41.692 44.141 -2.449 RESID 125 (F): H 9.226 9.226 8.236 0.990 RESID 126 (L): N 125.427 125.427 122.389 3.038 RESID 126 (L): CA 48.875 48.875 52.364 -3.489 RESID 126 (L): H 9.932 9.932 8.740 1.192 RESID 127 (P): HA 5.587 5.587 4.928 0.659 RESID 127 (P): C 174.541 174.541 176.412 -1.871 RESID 127 (P): CA 58.907 58.907 62.541 -3.634 RESID 127 (P): CB 28.730 28.730 31.258 -2.528 RESID 128 (L): N 129.196 129.196 126.731 2.465 RESID 128 (L): C 175.960 175.960 175.003 0.957 RESID 128 (L): CA 49.523 49.523 51.812 -2.289 RESID 128 (L): H 9.674 9.674 8.546 1.128 RESID 129 (P): HA 4.710 4.710 4.454 0.256 RESID 129 (P): C 174.414 174.414 177.254 -2.840 RESID 129 (P): CA 60.043 60.043 62.737 -2.694 RESID 129 (P): CB 29.800 29.800 31.987 -2.187 N HA C CA CB H RESID 3 (K): 10.790 -0.025 ----- -1.845 ----- 0.331 RESID 4 (P): ----- 0.127 -3.446 -1.933 -1.560 ----- RESID 5 (K): -0.440 0.079 -4.161 -2.629 -1.848 1.232 RESID 6 (L): -5.591 0.324 -1.668 -3.952 -1.809 0.066 RESID 7 (L): 0.305 0.410 -3.326 -0.680 ----- 1.234 RESID 8 (Y): -2.146 0.032 -3.385 -2.367 -2.146 0.154 RESID 9 (C): 3.401 -0.126 -2.660 -1.311 -3.138 1.383 RESID 10 (S): 0.608 -0.423 -2.894 -1.393 -1.423 -0.094 RESID 11 (N): -0.694 -0.150 ----- -2.883 ----- -0.101 RESID 12 (G): 4.154 ----- -2.003 -3.050 ----- -1.032 RESID 13 (G): 1.108 ----- -1.911 0.028 ----- -0.938 RESID 14 (H): -3.370 -0.843 -2.776 -0.121 -0.112 -1.203 RESID 15 (F): 0.267 0.167 -2.216 -3.201 -2.937 0.260 RESID 16 (L): 0.453 -0.001 -3.681 -0.728 -0.945 0.052 RESID 17 (R): -0.963 -0.314 -3.400 -1.184 -1.051 1.034 RESID 18 (I): -4.929 0.270 -0.710 -2.571 ----- -1.035 RESID 19 (L): 0.760 ----- ----- -1.946 ----- 1.390 RESID 20 (P): ----- 0.061 -2.957 -1.973 -2.099 ----- RESID 21 (D): -1.896 0.010 -1.992 -4.313 -3.297 -0.813 RESID 22 (G): 0.006 ----- -0.615 -1.438 ----- 0.347 RESID 23 (T): 0.362 -0.091 -3.216 -0.535 -3.597 0.149 RESID 24 (V): -6.397 0.537 -3.327 -4.381 0.240 -0.368 RESID 25 (D): 5.331 -0.653 -4.738 -1.558 -5.660 0.718 RESID 26 (G): -3.012 ----- -3.562 -1.947 ----- -0.189 RESID 27 (T): -3.727 0.215 -4.785 -3.383 -3.449 0.390 RESID 28 (R): 1.353 0.375 -3.127 -2.393 6.686 0.246 RESID 29 (D): 0.496 0.042 -4.271 -4.168 -3.250 0.578 RESID 30 (R): 0.105 -0.444 -2.493 -1.470 -2.120 -0.151 RESID 31 (S): -0.386 -0.064 -2.389 -1.868 -1.686 0.756 RESID 32 (D): 3.365 -0.419 -2.343 -0.802 -0.914 -0.597 RESID 33 (Q): 4.223 -0.337 -1.593 -1.779 -2.573 0.094 RESID 34 (H): -0.472 0.162 -3.354 -1.318 -4.114 1.386 RESID 35 (I): -5.159 0.484 -3.055 -1.921 -2.664 -0.712 RESID 36 (Q): -0.398 0.066 -2.068 -1.405 -3.672 -0.662 RESID 37 (L): 2.531 0.305 -2.392 -2.077 -3.073 1.241 RESID 38 (Q): -0.666 -0.050 -1.575 -2.489 -1.059 0.817 RESID 39 (L): 3.071 0.689 -1.963 -1.394 -1.411 0.176 RESID 40 (S): -2.677 -0.311 -3.442 -1.930 -18.974 0.574 RESID 41 (A): -3.291 0.055 -2.223 -1.564 7.255 -0.552 RESID 42 (E): 2.077 -0.015 -2.781 -2.762 -2.313 -0.740 RESID 43 (S): -0.658 -0.185 -2.169 -2.536 -3.430 0.194 RESID 44 (V): -1.046 -0.120 -1.206 -0.213 -1.493 -0.216 RESID 45 (G): -0.160 ----- -2.673 -1.332 ----- 0.595 RESID 46 (E): -3.129 0.788 -2.090 -4.037 -1.022 -0.259 RESID 47 (V): -2.527 0.575 -1.101 -3.054 -1.452 0.873 RESID 48 (Y): -3.552 0.307 -3.211 -3.249 -1.581 -0.007 RESID 49 (I): -3.423 0.047 -3.738 -1.440 3.585 1.189 RESID 50 (K): -4.115 0.120 -1.545 -2.980 -0.557 1.286 RESID 51 (S): -1.741 -0.362 -0.581 -1.474 -3.478 0.753 RESID 52 (T): 3.829 -0.229 -2.343 -1.678 -3.458 -0.272 RESID 53 (E): 0.461 0.064 -2.648 -2.592 -1.613 0.198 RESID 54 (T): -9.031 0.360 -1.695 -4.140 -0.662 -0.100 RESID 55 (G): 0.933 ----- -2.699 -1.010 ----- -0.346 RESID 56 (Q): -3.139 -0.305 -2.995 -0.424 -1.892 -0.347 RESID 57 (Y): -1.526 -0.624 -2.367 -4.865 0.706 0.572 RESID 58 (L): 0.133 -0.175 -3.069 -2.208 -2.655 0.762 RESID 59 (A): -0.127 0.336 -2.358 -1.866 -0.937 0.264 RESID 60 (M): -6.492 -0.073 -1.287 -2.121 -0.855 -0.842 RESID 61 (D): 2.623 -0.140 -1.609 -2.336 -2.707 0.875 RESID 62 (T): -4.374 -0.201 -3.415 -2.354 -2.039 -0.741 RESID 63 (D): 1.596 0.265 -2.503 -3.992 -2.770 0.393 RESID 64 (G): 2.108 ----- -0.857 -1.688 ----- 0.183 RESID 65 (L): 2.745 -0.184 -1.115 -0.451 -4.790 1.243 RESID 66 (L): 1.798 0.504 -2.546 -2.352 -1.646 -1.201 RESID 67 (Y): -1.069 0.036 -4.313 -1.907 -2.272 0.923 RESID 68 (G): -3.542 ----- -3.029 -2.637 ----- 0.303 RESID 69 (S): 0.915 0.134 -1.181 -3.318 -2.399 1.014 RESID 70 (Q): 4.644 -0.046 -3.818 -1.849 -2.032 0.553 RESID 71 (T): -4.757 -0.002 ----- -3.781 ----- -0.390 RESID 72 (P): ----- -0.108 -2.635 -2.370 -4.879 ----- RESID 73 (N): -1.681 ----- ----- -1.357 ----- -0.446 RESID 74 (E): ----- 0.231 -1.627 -2.004 -2.101 0.182 RESID 75 (E): 0.259 0.099 -3.855 -1.702 -3.661 0.546 RESID 76 (C): -2.918 0.803 -3.032 -4.444 -2.013 0.298 RESID 77 (L): -2.782 0.735 -0.895 -2.911 -0.092 -0.606 RESID 78 (F): 1.618 -0.142 -3.170 -1.430 -2.269 0.922 RESID 79 (L): -0.959 -0.011 -3.206 -3.108 -4.137 0.706 RESID 80 (E): -0.106 -0.064 -2.494 -3.528 -0.432 -0.177 RESID 81 (R): 5.639 -0.023 -2.028 -1.601 4.881 0.634 RESID 82 (L): 2.050 -0.156 -1.736 -1.262 -2.635 -0.367 RESID 83 (E): -10.933 0.421 -0.995 -4.105 2.321 -1.328 RESID 84 (E): -3.075 0.093 -1.382 -1.917 -1.124 -0.547 RESID 85 (N): 1.450 -0.048 -2.110 -2.817 -2.478 -0.235 RESID 86 (H): -6.978 -0.279 -3.317 -2.045 -6.777 0.355 RESID 87 (Y): -0.869 0.316 -3.243 -2.867 -0.307 -0.098 RESID 88 (N): -0.793 0.371 -2.575 -2.297 -0.197 0.754 RESID 89 (T): -6.231 0.014 -2.963 -2.734 -1.213 -0.396 RESID 90 (Y): -2.533 0.424 -2.411 -2.171 -1.732 1.260 RESID 91 (I): -0.780 0.234 -2.471 -3.748 -4.324 -0.053 RESID 92 (S): -0.934 -0.485 -1.494 -2.911 -2.311 -0.107 RESID 93 (K): 4.439 -0.194 -1.962 -1.104 -1.674 0.079 RESID 94 (K): 2.597 -0.120 -2.854 -1.601 -1.999 0.640 RESID 95 (H): -3.319 0.052 -0.048 -3.324 -1.845 -0.314 RESID 96 (A): 1.724 -0.098 -0.804 -0.190 -3.006 -0.621 RESID 97 (E): -1.461 0.026 -2.732 -2.269 -2.363 0.131 RESID 98 (K): -1.090 -0.110 -1.803 -2.835 -2.077 -0.532 RESID 99 (N): -3.035 -0.432 -3.616 -1.715 -1.682 0.328 RESID 100 (W): -4.119 -0.077 -3.657 -1.262 -0.365 -1.215 RESID 101 (F): 2.673 -0.034 -0.851 -1.335 -2.074 -0.047 RESID 102 (V): 0.938 -0.385 -1.111 -0.871 -2.543 0.345 RESID 103 (G): 1.196 ----- -2.680 -1.082 ----- 0.787 RESID 104 (L): -0.144 -0.325 -1.648 -2.012 -2.909 0.346 RESID 105 (K): -1.563 -0.029 -1.046 -1.996 ----- 0.429 RESID 106 (K): 2.589 -0.321 -3.958 -1.838 -2.487 0.458 RESID 107 (N): -2.910 0.112 -0.876 -4.389 -3.173 -0.797 RESID 108 (G): 4.080 ----- -3.832 -2.220 ----- -0.195 RESID 109 (S): -1.853 -0.023 -2.643 -1.066 -4.049 -0.262 RESID 110 (C): -1.920 -0.205 -2.884 0.070 9.964 0.286 RESID 111 (K): 3.597 0.059 -4.282 -2.867 -2.106 -0.067 RESID 112 (R): 0.745 -0.207 -2.575 -1.689 -2.379 0.138 RESID 113 (G): -4.456 ----- -3.204 -1.751 ----- 1.496 RESID 114 (P): ----- 0.108 -3.539 -1.847 ----- ----- RESID 115 (R): -0.300 0.251 -1.819 -4.899 -3.041 -0.112 RESID 116 (T): 0.603 0.642 -1.481 -2.940 -0.408 0.250 RESID 117 (H): -7.904 -0.033 -2.350 -1.717 -1.467 -0.988 RESID 118 (Y): 3.733 -0.271 -3.145 -1.217 -8.653 0.499 RESID 119 (G): 6.007 ----- -1.179 -2.245 ----- -0.520 RESID 120 (Q): 0.378 -0.096 -0.313 -1.727 -3.555 -0.749 RESID 121 (K): 0.321 -0.267 -5.034 -1.726 -2.915 -0.025 RESID 122 (A): -5.755 -0.019 -6.340 -2.113 0.063 -0.200 RESID 123 (I): -10.198 0.871 -2.083 -4.471 -2.024 -1.911 RESID 124 (L): 1.217 0.322 -2.049 -3.152 -2.239 -0.141 RESID 125 (F): 1.996 0.231 -1.730 -2.207 -2.449 0.990 RESID 126 (L): 3.038 ----- ----- -3.489 ----- 1.192 RESID 127 (P): ----- 0.659 -1.871 -3.634 -2.528 ----- RESID 128 (L): 2.465 ----- 0.957 -2.289 ----- 1.128 RESID 129 (P): ----- 0.256 -2.840 -2.694 -2.187 ----- DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 121 Average Difference: 0.587 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 133 Average Difference: -0.036 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 2.704 ppm Count: 122 Average Difference: 2.465 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 2.500 ppm Count: 128 Average Difference: 2.241 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 3.525 ppm Count: 104 Average Difference: 1.960 +/- 2.945 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 122 Average Difference: -0.121 +/- 0.694 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.936 -0.936 RESID 2 (K): HA 4.270 4.270 4.554 -0.284 RESID 2 (K): C 174.300 174.300 176.875 -2.575 RESID 2 (K): CA 51.913 51.913 56.193 -4.279 RESID 2 (K): H 7.955 7.955 8.149 -0.194 RESID 3 (K): N 131.140 131.140 121.681 9.459 RESID 3 (K): HA 4.600 4.600 4.619 -0.019 RESID 3 (K): CA 51.900 51.900 53.883 -1.982 RESID 3 (K): H 8.060 8.060 7.822 0.238 RESID 4 (P): HA 4.716 4.716 4.534 0.182 RESID 4 (P): C 172.359 172.359 176.046 -3.687 RESID 4 (P): CA 60.687 60.687 62.759 -2.072 RESID 4 (P): CB 30.627 30.627 32.349 -1.722 RESID 5 (K): N 119.100 119.100 119.071 0.029 RESID 5 (K): HA 5.062 5.062 4.936 0.126 RESID 5 (K): C 171.776 171.776 175.778 -4.002 RESID 5 (K): CA 51.445 51.445 54.125 -2.680 RESID 5 (K): CB 34.945 34.945 37.240 -2.295 RESID 5 (K): H 9.357 9.357 7.939 1.418 RESID 6 (L): N 117.400 117.400 121.588 -4.188 RESID 6 (L): HA 4.984 4.984 4.771 0.213 RESID 6 (L): C 174.676 174.676 176.286 -1.610 RESID 6 (L): CA 50.259 50.259 53.886 -3.627 RESID 6 (L): CB 41.472 41.472 43.947 -2.475 RESID 6 (L): H 8.944 8.944 8.828 0.116 RESID 7 (L): N 125.000 125.000 124.162 0.838 RESID 7 (L): HA 5.083 5.083 4.734 0.349 RESID 7 (L): C 172.290 172.290 176.028 -3.738 RESID 7 (L): CA 53.596 53.596 54.097 -0.501 RESID 7 (L): H 10.297 10.297 8.794 1.503 RESID 8 (Y): N 125.000 125.000 126.619 -1.619 RESID 8 (Y): HA 4.592 4.592 4.602 -0.010 RESID 8 (Y): C 171.270 171.270 175.001 -3.731 RESID 8 (Y): CA 54.761 54.761 57.251 -2.490 RESID 8 (Y): CB 37.988 37.988 39.773 -1.785 RESID 8 (Y): H 8.483 8.483 8.407 0.076 RESID 9 (C): N 130.104 130.104 127.652 2.452 RESID 9 (C): HA 4.163 4.163 4.347 -0.184 RESID 9 (C): C 172.619 172.619 175.640 -3.021 RESID 9 (C): CA 55.588 55.588 57.962 -2.374 RESID 9 (C): CB 26.864 26.864 29.850 -2.986 RESID 9 (C): H 9.235 9.235 7.877 1.358 RESID 10 (S): N 122.600 122.600 122.661 -0.061 RESID 10 (S): HA 3.920 3.920 4.375 -0.455 RESID 10 (S): C 172.210 172.210 175.393 -3.183 RESID 10 (S): CA 57.853 57.853 59.881 -2.028 RESID 10 (S): CB 61.820 61.820 63.212 -1.392 RESID 10 (S): H 8.173 8.173 8.350 -0.177 RESID 11 (N): N 119.550 119.550 119.237 0.313 RESID 11 (N): HA 4.360 4.360 4.569 -0.209 RESID 11 (N): CA 52.430 52.430 55.262 -2.832 RESID 11 (N): H 7.450 7.450 7.824 -0.374 RESID 12 (G): N 109.300 109.300 105.437 3.863 RESID 12 (G): C 171.806 171.806 174.252 -2.446 RESID 12 (G): CA 41.915 41.915 45.143 -3.228 RESID 12 (G): H 7.096 7.096 7.890 -0.794 RESID 13 (G): N 109.300 109.300 107.954 1.346 RESID 13 (G): C 170.445 170.445 172.585 -2.140 RESID 13 (G): CA 44.272 44.272 44.443 -0.171 RESID 13 (G): H 7.096 7.096 8.001 -0.905 RESID 14 (H): N 113.600 113.600 116.596 -2.996 RESID 14 (H): HA 4.104 4.104 5.079 -0.975 RESID 14 (H): C 171.281 171.281 173.903 -2.622 RESID 14 (H): CA 54.319 54.319 54.393 -0.074 RESID 14 (H): CB 31.792 31.792 32.354 -0.562 RESID 14 (H): H 6.302 6.302 7.500 -1.198 RESID 15 (F): N 120.700 120.700 121.367 -0.667 RESID 15 (F): HA 5.390 5.390 5.030 0.360 RESID 15 (F): C 173.938 173.938 175.983 -2.045 RESID 15 (F): CA 54.273 54.273 57.848 -3.575 RESID 15 (F): CB 37.632 37.632 40.248 -2.616 RESID 15 (F): H 9.298 9.298 8.765 0.533 RESID 16 (L): N 124.700 124.700 124.356 0.344 RESID 16 (L): HA 4.394 4.394 4.390 0.004 RESID 16 (L): C 171.758 171.758 175.505 -3.747 RESID 16 (L): CA 54.440 54.440 55.309 -0.870 RESID 16 (L): CB 41.301 41.301 42.254 -0.953 RESID 16 (L): H 8.480 8.480 8.344 0.136 RESID 17 (R): N 126.971 126.971 127.305 -0.334 RESID 17 (R): HA 4.715 4.715 4.800 -0.085 RESID 17 (R): C 171.302 171.302 174.463 -3.161 RESID 17 (R): CA 53.301 53.301 54.399 -1.098 RESID 17 (R): CB 32.620 32.620 34.089 -1.469 RESID 17 (R): H 9.339 9.339 8.377 0.962 RESID 18 (I): N 120.966 120.966 124.989 -4.023 RESID 18 (I): HA 4.563 4.563 4.528 0.035 RESID 18 (I): C 173.747 173.747 174.652 -0.905 RESID 18 (I): CA 57.903 57.903 60.401 -2.498 RESID 18 (I): H 6.989 6.989 7.924 -0.935 RESID 19 (L): N 128.097 128.097 127.531 0.566 RESID 19 (L): CA 51.419 51.419 53.320 -1.901 RESID 19 (L): H 8.940 8.940 7.923 1.017 RESID 20 (P): HA 4.319 4.319 4.310 0.009 RESID 20 (P): C 173.966 173.966 176.825 -2.859 RESID 20 (P): CA 62.710 62.710 64.677 -1.967 RESID 20 (P): CB 29.518 29.518 31.761 -2.243 RESID 21 (D): N 114.000 114.000 116.124 -2.124 RESID 21 (D): HA 4.513 4.513 4.512 0.001 RESID 21 (D): C 174.570 174.570 176.583 -2.013 RESID 21 (D): CA 51.361 51.361 54.687 -3.326 RESID 21 (D): CB 37.419 37.419 40.404 -2.985 RESID 21 (D): H 7.415 7.415 8.316 -0.901 RESID 22 (G): N 109.100 109.100 108.313 0.787 RESID 22 (G): C 172.565 172.565 173.462 -0.897 RESID 22 (G): CA 43.166 43.166 44.773 -1.607 RESID 22 (G): H 8.404 8.404 7.902 0.502 RESID 23 (T): N 116.800 116.800 115.846 0.954 RESID 23 (T): HA 4.489 4.489 4.559 -0.070 RESID 23 (T): C 170.170 170.170 172.899 -2.729 RESID 23 (T): CA 61.304 61.304 61.614 -0.310 RESID 23 (T): CB 67.455 67.455 72.155 -4.700 RESID 23 (T): H 7.894 7.894 7.651 0.243 RESID 24 (V): N 123.100 123.100 127.955 -4.855 RESID 24 (V): HA 5.084 5.084 4.849 0.235 RESID 24 (V): C 171.629 171.629 174.638 -3.009 RESID 24 (V): CA 58.203 58.203 61.774 -3.571 RESID 24 (V): CB 31.847 31.847 32.275 -0.428 RESID 24 (V): H 7.792 7.792 8.843 -1.051 RESID 25 (D): N 131.200 131.200 123.974 7.226 RESID 25 (D): HA 4.313 4.313 4.843 -0.530 RESID 25 (D): C 170.281 170.281 174.635 -4.354 RESID 25 (D): CA 50.847 50.847 52.696 -1.849 RESID 25 (D): CB 38.730 38.730 43.965 -5.235 RESID 25 (D): H 8.906 8.906 8.158 0.748 RESID 26 (G): N 102.500 102.500 105.340 -2.840 RESID 26 (G): C 169.975 169.975 173.608 -3.633 RESID 26 (G): CA 42.057 42.057 43.871 -1.814 RESID 26 (G): H 7.891 7.891 8.000 -0.109 RESID 27 (T): N 112.700 112.700 115.276 -2.576 RESID 27 (T): HA 5.189 5.189 4.913 0.276 RESID 27 (T): C 170.554 170.554 175.300 -4.746 RESID 27 (T): CA 56.740 56.740 60.291 -3.551 RESID 27 (T): CB 67.326 67.326 70.766 -3.440 RESID 27 (T): H 8.529 8.529 8.061 0.468 RESID 28 (R): N 127.500 127.500 126.443 1.057 RESID 28 (R): HA 4.691 4.691 4.235 0.456 RESID 28 (R): C 173.450 173.450 176.510 -3.060 RESID 28 (R): CA 54.938 54.938 57.129 -2.191 RESID 28 (R): CB 37.260 37.260 30.495 6.765 RESID 28 (R): H 8.993 8.993 8.728 0.265 RESID 29 (D): N 121.000 121.000 120.495 0.505 RESID 29 (D): HA 4.661 4.661 4.620 0.041 RESID 29 (D): C 172.275 172.275 176.417 -4.142 RESID 29 (D): CA 50.779 50.779 54.977 -4.198 RESID 29 (D): CB 38.511 38.511 41.855 -3.344 RESID 29 (D): H 8.323 8.323 7.756 0.567 RESID 30 (R): N 126.100 126.100 124.913 1.187 RESID 30 (R): HA 3.592 3.592 4.149 -0.557 RESID 30 (R): C 173.454 173.454 176.788 -3.334 RESID 30 (R): CA 54.924 54.924 57.338 -2.414 RESID 30 (R): CB 28.367 28.367 30.946 -2.579 RESID 30 (R): H 8.342 8.342 8.501 -0.159 RESID 31 (S): N 113.600 113.600 114.635 -1.035 RESID 31 (S): HA 4.397 4.397 4.483 -0.086 RESID 31 (S): C 171.758 171.758 173.450 -1.692 RESID 31 (S): CA 55.918 55.918 57.990 -2.072 RESID 31 (S): CB 61.807 61.807 61.893 -0.086 RESID 31 (S): H 8.379 8.379 8.030 0.349 RESID 32 (D): N 125.000 125.000 122.907 2.093 RESID 32 (D): HA 4.276 4.276 4.768 -0.492 RESID 32 (D): C 174.497 174.497 175.324 -0.827 RESID 32 (D): CA 53.116 53.116 52.676 0.440 RESID 32 (D): CB 41.585 41.585 43.559 -1.974 RESID 32 (D): H 7.105 7.105 7.790 -0.685 RESID 33 (Q): N 124.700 124.700 119.267 5.433 RESID 33 (Q): HA 4.061 4.061 4.367 -0.306 RESID 33 (Q): C 174.900 174.900 176.449 -1.549 RESID 33 (Q): CA 55.127 55.127 56.669 -1.542 RESID 33 (Q): CB 26.601 26.601 29.491 -2.890 RESID 33 (Q): H 8.775 8.775 8.526 0.249 RESID 34 (H): N 116.700 116.700 116.878 -0.178 RESID 34 (H): HA 4.885 4.885 4.571 0.314 RESID 34 (H): C 172.307 172.307 177.245 -4.938 RESID 34 (H): CA 55.739 55.739 58.172 -2.433 RESID 34 (H): CB 26.065 26.065 30.205 -4.140 RESID 34 (H): H 9.681 9.681 8.227 1.454 RESID 35 (I): N 108.600 108.600 114.661 -6.061 RESID 35 (I): HA 5.114 5.114 4.403 0.711 RESID 35 (I): C 172.249 172.249 175.403 -3.154 RESID 35 (I): CA 58.395 58.395 61.343 -2.949 RESID 35 (I): CB 35.989 35.989 38.334 -2.345 RESID 35 (I): H 6.711 6.711 7.508 -0.797 RESID 36 (Q): N 120.018 120.018 120.181 -0.163 RESID 36 (Q): HA 4.261 4.261 4.126 0.135 RESID 36 (Q): C 172.952 172.952 174.900 -1.948 RESID 36 (Q): CA 55.111 55.111 56.809 -1.698 RESID 36 (Q): CB 25.190 25.190 28.385 -3.195 RESID 36 (Q): H 7.178 7.178 7.805 -0.627 RESID 37 (L): N 127.600 127.600 125.101 2.499 RESID 37 (L): HA 5.315 5.315 5.007 0.308 RESID 37 (L): C 172.877 172.877 175.471 -2.594 RESID 37 (L): CA 51.329 51.329 53.450 -2.120 RESID 37 (L): CB 42.165 42.165 44.975 -2.810 RESID 37 (L): H 9.110 9.110 7.825 1.285 RESID 38 (Q): N 120.583 120.583 121.207 -0.624 RESID 38 (Q): HA 4.623 4.623 4.731 -0.108 RESID 38 (Q): C 172.676 172.676 174.072 -1.396 RESID 38 (Q): CA 51.810 51.810 54.299 -2.489 RESID 38 (Q): CB 29.259 29.259 30.513 -1.254 RESID 38 (Q): H 9.556 9.556 8.855 0.701 RESID 39 (L): N 131.700 131.700 128.184 3.516 RESID 39 (L): HA 5.506 5.506 5.086 0.420 RESID 39 (L): C 174.601 174.601 177.068 -2.467 RESID 39 (L): CA 53.062 53.062 54.302 -1.240 RESID 39 (L): CB 40.765 40.765 43.398 -2.633 RESID 39 (L): H 8.926 8.926 8.724 0.202 RESID 40 (S): N 115.900 115.900 118.409 -2.509 RESID 40 (S): HA 4.676 4.676 4.790 -0.114 RESID 40 (S): C 170.046 170.046 173.767 -3.721 RESID 40 (S): CA 54.925 54.925 56.973 -2.048 RESID 40 (S): CB 46.694 46.694 65.536 -18.842 RESID 40 (S): H 8.569 8.569 8.169 0.400 RESID 41 (A): N 125.900 125.900 129.143 -3.243 RESID 41 (A): HA 5.016 5.016 4.698 0.318 RESID 41 (A): C 175.352 175.352 177.287 -1.935 RESID 41 (A): CA 49.309 49.309 50.995 -1.685 RESID 41 (A): CB 27.376 27.376 19.817 7.559 RESID 41 (A): H 8.357 8.357 8.674 -0.317 RESID 42 (E): N 125.400 125.400 122.811 2.589 RESID 42 (E): HA 4.444 4.444 4.475 -0.031 RESID 42 (E): C 174.014 174.014 176.767 -2.753 RESID 42 (E): CA 54.611 54.611 57.065 -2.454 RESID 42 (E): CB 28.181 28.181 30.740 -2.559 RESID 42 (E): H 8.485 8.485 9.078 -0.593 RESID 43 (S): N 113.900 113.900 115.474 -1.574 RESID 43 (S): HA 4.516 4.516 4.715 -0.199 RESID 43 (S): C 171.119 171.119 173.350 -2.231 RESID 43 (S): CA 55.014 55.014 57.425 -2.411 RESID 43 (S): CB 61.687 61.687 64.856 -3.169 RESID 43 (S): H 8.020 8.020 7.808 0.212 RESID 44 (V): N 121.100 121.100 122.179 -1.079 RESID 44 (V): HA 3.868 3.868 3.908 -0.040 RESID 44 (V): C 175.533 175.533 176.712 -1.179 RESID 44 (V): CA 62.838 62.838 63.256 -0.418 RESID 44 (V): CB 28.991 28.991 30.488 -1.497 RESID 44 (V): H 8.113 8.113 8.362 -0.249 RESID 45 (G): N 115.545 115.545 115.580 -0.035 RESID 45 (G): C 170.948 170.948 173.375 -2.427 RESID 45 (G): CA 43.553 43.553 44.784 -1.231 RESID 45 (G): H 8.807 8.807 8.120 0.687 RESID 46 (E): N 121.200 121.200 124.312 -3.112 RESID 46 (E): HA 5.442 5.442 4.826 0.616 RESID 46 (E): C 173.583 173.583 175.558 -1.975 RESID 46 (E): CA 52.751 52.751 56.555 -3.804 RESID 46 (E): CB 29.432 29.432 30.460 -1.028 RESID 46 (E): H 7.985 7.985 8.152 -0.167 RESID 47 (V): N 116.400 116.400 119.387 -2.987 RESID 47 (V): HA 5.505 5.505 4.613 0.892 RESID 47 (V): C 172.960 172.960 174.135 -1.175 RESID 47 (V): CA 56.846 56.846 60.022 -3.176 RESID 47 (V): CB 33.714 33.714 34.688 -0.974 RESID 47 (V): H 9.560 9.560 8.731 0.829 RESID 48 (Y): N 117.400 117.400 122.906 -5.506 RESID 48 (Y): HA 5.290 5.290 4.900 0.390 RESID 48 (Y): C 173.423 173.423 176.118 -2.695 RESID 48 (Y): CA 54.331 54.331 57.531 -3.200 RESID 48 (Y): CB 39.296 39.296 39.845 -0.549 RESID 48 (Y): H 8.415 8.415 8.183 0.232 RESID 49 (I): N 123.100 123.100 127.367 -4.267 RESID 49 (I): HA 4.341 4.341 4.156 0.185 RESID 49 (I): C 170.853 170.853 174.442 -3.589 RESID 49 (I): CA 59.573 59.573 61.135 -1.562 RESID 49 (I): CB 40.504 40.504 37.074 3.430 RESID 49 (I): H 10.532 10.532 9.041 1.491 RESID 50 (K): N 122.800 122.800 127.873 -5.073 RESID 50 (K): HA 4.991 4.991 4.872 0.119 RESID 50 (K): C 173.759 173.759 175.482 -1.723 RESID 50 (K): CA 51.179 51.179 54.020 -2.841 RESID 50 (K): CB 34.816 34.816 35.877 -1.061 RESID 50 (K): H 9.111 9.111 8.262 0.849 RESID 51 (S): N 117.579 117.579 117.798 -0.219 RESID 51 (S): HA 4.666 4.666 4.994 -0.328 RESID 51 (S): C 175.084 175.084 175.733 -0.649 RESID 51 (S): CA 55.043 55.043 57.084 -2.041 RESID 51 (S): CB 61.065 61.065 64.972 -3.906 RESID 51 (S): H 8.920 8.920 8.191 0.729 RESID 52 (T): N 123.200 123.200 116.664 6.536 RESID 52 (T): HA 3.996 3.996 4.361 -0.364 RESID 52 (T): C 173.566 173.566 175.920 -2.354 RESID 52 (T): CA 62.792 62.792 64.139 -1.347 RESID 52 (T): CB 65.611 65.611 69.213 -3.602 RESID 52 (T): H 8.342 8.342 8.587 -0.245 RESID 53 (E): N 122.000 122.000 121.122 0.878 RESID 53 (E): HA 4.311 4.311 4.251 0.060 RESID 53 (E): C 175.327 175.327 177.816 -2.489 RESID 53 (E): CA 55.889 55.889 58.484 -2.595 RESID 53 (E): CB 28.359 28.359 29.967 -1.608 RESID 53 (E): H 8.312 8.312 8.576 -0.264 RESID 54 (T): N 103.100 103.100 111.459 -8.359 RESID 54 (T): HA 4.681 4.681 4.333 0.348 RESID 54 (T): C 173.942 173.942 175.686 -1.744 RESID 54 (T): CA 58.555 58.555 62.549 -3.994 RESID 54 (T): CB 69.030 69.030 69.878 -0.848 RESID 54 (T): H 7.724 7.724 7.739 -0.015 RESID 55 (G): N 110.700 110.700 108.781 1.919 RESID 55 (G): C 170.694 170.694 173.730 -3.036 RESID 55 (G): CA 43.594 43.594 44.734 -1.140 RESID 55 (G): H 7.643 7.643 8.271 -0.628 RESID 56 (Q): N 115.000 115.000 118.858 -3.858 RESID 56 (Q): HA 4.311 4.311 4.594 -0.283 RESID 56 (Q): C 172.141 172.141 175.610 -3.469 RESID 56 (Q): CA 53.898 53.898 54.761 -0.863 RESID 56 (Q): CB 30.456 30.456 30.878 -0.422 RESID 56 (Q): H 7.281 7.281 7.404 -0.123 RESID 57 (Y): N 119.400 119.400 121.565 -2.165 RESID 57 (Y): HA 4.128 4.128 4.720 -0.592 RESID 57 (Y): C 173.320 173.320 175.812 -2.492 RESID 57 (Y): CA 53.356 53.356 58.631 -5.275 RESID 57 (Y): CB 40.466 40.466 39.795 0.671 RESID 57 (Y): H 9.254 9.254 8.508 0.746 RESID 58 (L): N 123.600 123.600 123.189 0.411 RESID 58 (L): HA 4.128 4.128 4.435 -0.307 RESID 58 (L): C 172.320 172.320 175.308 -2.988 RESID 58 (L): CA 53.256 53.256 55.126 -1.870 RESID 58 (L): CB 40.466 40.466 43.268 -2.802 RESID 58 (L): H 9.126 9.126 8.583 0.543 RESID 59 (A): N 126.947 126.947 127.655 -0.708 RESID 59 (A): HA 5.124 5.124 4.896 0.228 RESID 59 (A): C 172.722 172.722 174.870 -2.148 RESID 59 (A): CA 48.450 48.450 50.367 -1.917 RESID 59 (A): CB 21.261 21.261 22.147 -0.886 RESID 59 (A): H 8.656 8.656 8.488 0.168 RESID 60 (M): N 116.602 116.602 124.310 -7.708 RESID 60 (M): HA 5.527 5.527 5.438 0.089 RESID 60 (M): C 173.753 173.753 174.827 -1.074 RESID 60 (M): CA 52.251 52.251 54.374 -2.123 RESID 60 (M): CB 35.046 35.046 35.302 -0.256 RESID 60 (M): H 7.521 7.521 8.202 -0.681 RESID 61 (D): N 128.445 128.445 125.601 2.844 RESID 61 (D): HA 5.046 5.046 5.140 -0.094 RESID 61 (D): C 175.800 175.800 177.404 -1.604 RESID 61 (D): CA 51.480 51.480 53.602 -2.122 RESID 61 (D): CB 39.346 39.346 41.815 -2.469 RESID 61 (D): H 9.159 9.159 8.392 0.767 RESID 62 (T): N 107.806 107.806 113.008 -5.202 RESID 62 (T): HA 4.134 4.134 4.239 -0.105 RESID 62 (T): C 172.355 172.355 175.534 -3.179 RESID 62 (T): CA 62.626 62.626 65.049 -2.423 RESID 62 (T): CB 66.955 66.955 68.998 -2.043 RESID 62 (T): H 7.972 7.972 8.534 -0.562 RESID 63 (D): N 119.831 119.831 118.000 1.831 RESID 63 (D): HA 4.964 4.964 4.663 0.301 RESID 63 (D): C 174.438 174.438 177.312 -2.874 RESID 63 (D): CA 51.865 51.865 55.850 -3.985 RESID 63 (D): CB 39.182 39.182 41.764 -2.583 RESID 63 (D): H 8.333 8.333 7.955 0.378 RESID 64 (G): N 109.142 109.142 105.843 3.299 RESID 64 (G): C 171.248 171.248 174.129 -2.881 RESID 64 (G): CA 42.923 42.923 44.401 -1.478 RESID 64 (G): H 8.264 8.264 8.371 -0.107 RESID 65 (L): N 123.137 123.137 122.750 0.387 RESID 65 (L): HA 4.529 4.529 4.293 0.236 RESID 65 (L): C 174.507 174.507 176.171 -1.664 RESID 65 (L): CA 52.224 52.224 54.673 -2.449 RESID 65 (L): CB 40.557 40.557 42.823 -2.266 RESID 65 (L): H 8.636 8.636 7.602 1.034 RESID 66 (L): N 124.493 124.493 120.010 4.483 RESID 66 (L): HA 5.714 5.714 5.295 0.419 RESID 66 (L): C 174.070 174.070 176.956 -2.886 RESID 66 (L): CA 51.635 51.635 54.048 -2.413 RESID 66 (L): CB 40.474 40.474 43.154 -2.679 RESID 66 (L): H 7.431 7.431 8.389 -0.958 RESID 67 (Y): N 120.360 120.360 118.791 1.569 RESID 67 (Y): HA 5.023 5.023 4.917 0.106 RESID 67 (Y): C 169.640 169.640 173.664 -4.024 RESID 67 (Y): CA 54.076 54.076 56.751 -2.675 RESID 67 (Y): CB 38.903 38.903 40.712 -1.809 RESID 67 (Y): H 9.237 9.237 8.905 0.332 RESID 68 (G): N 105.646 105.646 108.719 -3.073 RESID 68 (G): C 170.551 170.551 173.521 -2.970 RESID 68 (G): CA 41.569 41.569 44.153 -2.584 RESID 68 (G): H 8.928 8.928 8.644 0.284 RESID 69 (S): N 120.100 120.100 119.184 0.916 RESID 69 (S): HA 4.966 4.966 4.826 0.140 RESID 69 (S): C 174.219 174.219 175.435 -1.216 RESID 69 (S): CA 53.737 53.737 56.526 -2.789 RESID 69 (S): CB 63.042 63.042 64.827 -1.785 RESID 69 (S): H 9.608 9.608 8.573 1.035 RESID 70 (Q): N 127.339 127.339 122.534 4.805 RESID 70 (Q): HA 4.286 4.286 4.428 -0.142 RESID 70 (Q): C 173.241 173.241 177.074 -3.833 RESID 70 (Q): CA 56.139 56.139 57.637 -1.498 RESID 70 (Q): CB 27.092 27.092 29.120 -2.028 RESID 70 (Q): H 9.343 9.343 8.842 0.501 RESID 71 (T): N 108.100 108.100 114.102 -6.002 RESID 71 (T): HA 4.780 4.780 4.755 0.025 RESID 71 (T): CA 55.203 55.203 59.070 -3.867 RESID 71 (T): H 7.532 7.532 7.830 -0.298 RESID 72 (P): HA 4.173 4.173 4.344 -0.171 RESID 72 (P): C 172.920 172.920 175.586 -2.666 RESID 72 (P): CA 60.050 60.050 62.476 -2.426 RESID 72 (P): CB 26.678 26.678 31.702 -5.024 RESID 73 (N): N 119.200 119.200 119.888 -0.688 RESID 73 (N): CA 49.994 49.994 51.573 -1.579 RESID 73 (N): H 7.321 7.321 7.675 -0.354 RESID 74 (E): HA 4.130 4.130 3.897 0.233 RESID 74 (E): C 176.352 176.352 177.999 -1.647 RESID 74 (E): CA 57.131 57.131 59.137 -2.006 RESID 74 (E): CB 27.005 27.005 29.133 -2.128 RESID 74 (E): H 9.030 9.030 8.812 0.218 RESID 75 (E): N 119.200 119.200 119.315 -0.115 RESID 75 (E): HA 4.206 4.206 4.127 0.079 RESID 75 (E): C 173.866 173.866 177.764 -3.898 RESID 75 (E): CA 56.343 56.343 58.059 -1.716 RESID 75 (E): CB 26.028 26.028 29.766 -3.738 RESID 75 (E): H 8.574 8.574 8.101 0.473 RESID 76 (C): N 113.800 113.800 116.981 -3.181 RESID 76 (C): HA 5.426 5.426 4.562 0.864 RESID 76 (C): C 170.849 170.849 173.652 -2.803 RESID 76 (C): CA 55.635 55.635 59.399 -3.764 RESID 76 (C): CB 26.036 26.036 27.765 -1.729 RESID 76 (C): H 7.727 7.727 7.339 0.388 RESID 77 (L): N 118.069 118.069 120.585 -2.516 RESID 77 (L): HA 4.555 4.555 3.856 0.699 RESID 77 (L): C 173.882 173.882 174.993 -1.111 RESID 77 (L): CA 51.793 51.793 54.508 -2.715 RESID 77 (L): CB 42.123 42.123 42.215 -0.092 RESID 77 (L): H 6.241 6.241 6.846 -0.605 RESID 78 (F): N 122.377 122.377 120.844 1.533 RESID 78 (F): HA 5.169 5.169 5.259 -0.090 RESID 78 (F): C 171.853 171.853 174.818 -2.965 RESID 78 (F): CA 54.917 54.917 56.413 -1.496 RESID 78 (F): CB 40.597 40.597 43.011 -2.414 RESID 78 (F): H 9.067 9.067 7.897 1.170 RESID 79 (L): N 122.126 122.126 123.168 -1.042 RESID 79 (L): HA 4.686 4.686 4.869 -0.183 RESID 79 (L): C 173.055 173.055 176.460 -3.405 RESID 79 (L): CA 51.232 51.232 54.058 -2.826 RESID 79 (L): CB 38.511 38.511 42.544 -4.033 RESID 79 (L): H 9.958 9.958 9.238 0.720 RESID 80 (E): N 126.300 126.300 126.667 -0.367 RESID 80 (E): HA 4.832 4.832 4.861 -0.029 RESID 80 (E): C 173.355 173.355 175.793 -2.438 RESID 80 (E): CA 52.558 52.558 56.340 -3.783 RESID 80 (E): CB 30.892 30.892 31.483 -0.591 RESID 80 (E): H 8.347 8.347 8.709 -0.362 RESID 81 (R): N 129.522 129.522 123.463 6.059 RESID 81 (R): HA 4.659 4.659 4.655 0.004 RESID 81 (R): C 172.258 172.258 174.330 -2.072 RESID 81 (R): CA 52.288 52.288 54.064 -1.776 RESID 81 (R): CB 38.588 38.588 33.684 4.904 RESID 81 (R): H 8.840 8.840 8.154 0.686 RESID 82 (L): N 125.700 125.700 124.191 1.509 RESID 82 (L): HA 4.875 4.875 4.887 -0.012 RESID 82 (L): C 174.567 174.567 176.419 -1.852 RESID 82 (L): CA 52.631 52.631 54.036 -1.405 RESID 82 (L): CB 40.304 40.304 42.576 -2.272 RESID 82 (L): H 8.347 8.347 8.725 -0.378 RESID 83 (E): N 116.100 116.100 127.434 -11.334 RESID 83 (E): HA 4.974 4.974 4.548 0.426 RESID 83 (E): C 174.885 174.885 175.848 -0.963 RESID 83 (E): CA 51.723 51.723 55.682 -3.959 RESID 83 (E): CB 33.703 33.703 31.185 2.518 RESID 83 (E): H 7.204 7.204 8.584 -1.380 RESID 84 (E): N 120.300 120.300 123.961 -3.661 RESID 84 (E): HA 4.112 4.112 4.013 0.099 RESID 84 (E): C 174.261 174.261 175.638 -1.377 RESID 84 (E): CA 55.553 55.553 57.443 -1.889 RESID 84 (E): CB 27.117 27.117 28.222 -1.105 RESID 84 (E): H 8.626 8.626 9.177 -0.551 RESID 85 (N): N 114.800 114.800 113.225 1.575 RESID 85 (N): HA 4.343 4.343 4.394 -0.051 RESID 85 (N): C 172.203 172.203 174.318 -2.115 RESID 85 (N): CA 51.788 51.788 54.666 -2.878 RESID 85 (N): CB 35.301 35.301 37.832 -2.531 RESID 85 (N): H 8.429 8.429 8.682 -0.253 RESID 86 (H): N 108.737 108.737 115.856 -7.119 RESID 86 (H): HA 4.260 4.260 4.544 -0.284 RESID 86 (H): C 171.039 171.039 174.541 -3.502 RESID 86 (H): CA 55.255 55.255 57.298 -2.043 RESID 86 (H): CB 24.858 24.858 31.763 -6.905 RESID 86 (H): H 8.081 8.081 7.758 0.323 RESID 87 (Y): N 117.738 117.738 118.277 -0.539 RESID 87 (Y): HA 4.836 4.836 4.559 0.277 RESID 87 (Y): C 171.983 171.983 175.244 -3.261 RESID 87 (Y): CA 56.163 56.163 59.139 -2.976 RESID 87 (Y): CB 38.643 38.643 39.215 -0.572 RESID 87 (Y): H 7.632 7.632 7.853 -0.221 RESID 88 (N): N 118.891 118.891 118.628 0.263 RESID 88 (N): HA 5.837 5.837 5.486 0.351 RESID 88 (N): C 172.471 172.471 174.954 -2.483 RESID 88 (N): CA 50.063 50.063 52.249 -2.186 RESID 88 (N): CB 40.242 40.242 40.818 -0.576 RESID 88 (N): H 9.840 9.840 8.996 0.844 RESID 89 (T): N 108.521 108.521 114.838 -6.317 RESID 89 (T): HA 5.127 5.127 5.132 -0.005 RESID 89 (T): C 170.548 170.548 173.367 -2.819 RESID 89 (T): CA 57.357 57.357 59.816 -2.459 RESID 89 (T): CB 70.868 70.868 72.041 -1.173 RESID 89 (T): H 8.380 8.380 8.636 -0.256 RESID 90 (Y): N 119.000 119.000 119.379 -0.379 RESID 90 (Y): HA 5.472 5.472 5.100 0.372 RESID 90 (Y): C 172.442 172.442 174.791 -2.349 RESID 90 (Y): CA 55.106 55.106 57.178 -2.072 RESID 90 (Y): CB 39.047 39.047 41.835 -2.788 RESID 90 (Y): H 10.247 10.247 8.887 1.360 RESID 91 (I): N 122.546 122.546 121.798 0.748 RESID 91 (I): HA 4.673 4.673 4.443 0.230 RESID 91 (I): C 172.924 172.924 175.282 -2.358 RESID 91 (I): CA 56.346 56.346 60.046 -3.700 RESID 91 (I): CB 36.627 36.627 41.120 -4.493 RESID 91 (I): H 8.781 8.781 8.787 -0.006 RESID 92 (S): N 120.200 120.200 121.422 -1.222 RESID 92 (S): HA 4.016 4.016 4.473 -0.457 RESID 92 (S): C 172.863 172.863 174.620 -1.757 RESID 92 (S): CA 55.781 55.781 58.163 -2.382 RESID 92 (S): CB 62.382 62.382 64.205 -1.823 RESID 92 (S): H 8.191 8.191 8.295 -0.104 RESID 93 (K): N 130.618 130.618 127.218 3.400 RESID 93 (K): HA 3.779 3.779 3.935 -0.156 RESID 93 (K): C 176.938 176.938 178.678 -1.740 RESID 93 (K): CA 57.942 57.942 59.167 -1.225 RESID 93 (K): CB 30.889 30.889 32.487 -1.598 RESID 93 (K): H 7.993 7.993 7.984 0.009 RESID 94 (K): N 120.044 120.044 117.396 2.648 RESID 94 (K): HA 3.851 3.851 3.993 -0.142 RESID 94 (K): C 174.491 174.491 177.390 -2.899 RESID 94 (K): CA 55.868 55.868 57.660 -1.792 RESID 94 (K): CB 30.329 30.329 32.399 -2.070 RESID 94 (K): H 8.616 8.616 8.057 0.559 RESID 95 (H): N 114.486 114.486 118.341 -3.855 RESID 95 (H): HA 4.604 4.604 4.771 -0.167 RESID 95 (H): C 173.734 173.734 173.717 0.017 RESID 95 (H): CA 51.180 51.180 54.556 -3.376 RESID 95 (H): CB 26.844 26.844 28.633 -1.789 RESID 95 (H): H 7.249 7.249 7.737 -0.488 RESID 96 (A): N 125.204 125.204 124.318 0.886 RESID 96 (A): HA 4.131 4.131 4.234 -0.103 RESID 96 (A): C 178.508 178.508 179.186 -0.678 RESID 96 (A): CA 53.758 53.758 54.133 -0.375 RESID 96 (A): CB 16.578 16.578 19.657 -3.079 RESID 96 (A): H 7.104 7.104 7.740 -0.636 RESID 97 (E): N 118.007 118.007 119.804 -1.797 RESID 97 (E): HA 4.063 4.063 4.015 0.048 RESID 97 (E): C 174.813 174.813 177.573 -2.760 RESID 97 (E): CA 56.153 56.153 58.527 -2.374 RESID 97 (E): CB 26.241 26.241 28.312 -2.071 RESID 97 (E): H 8.857 8.857 8.731 0.126 RESID 98 (K): N 116.241 116.241 117.656 -1.415 RESID 98 (K): HA 4.280 4.280 4.388 -0.108 RESID 98 (K): C 173.361 173.361 175.338 -1.977 RESID 98 (K): CA 52.852 52.852 55.807 -2.955 RESID 98 (K): CB 29.959 29.959 32.241 -2.282 RESID 98 (K): H 7.196 7.196 7.793 -0.597 RESID 99 (N): N 113.000 113.000 115.238 -2.238 RESID 99 (N): HA 3.772 3.772 4.209 -0.437 RESID 99 (N): C 170.506 170.506 174.472 -3.966 RESID 99 (N): CA 52.240 52.240 53.731 -1.491 RESID 99 (N): CB 35.289 35.289 36.975 -1.686 RESID 99 (N): H 7.842 7.842 7.543 0.299 RESID 100 (W): N 116.000 116.000 120.567 -4.567 RESID 100 (W): HA 4.816 4.816 5.079 -0.263 RESID 100 (W): C 171.701 171.701 175.477 -3.776 RESID 100 (W): CA 53.179 53.179 54.482 -1.303 RESID 100 (W): CB 28.228 28.228 28.235 -0.007 RESID 100 (W): H 6.369 6.369 7.604 -1.235 RESID 101 (F): N 124.185 124.185 121.460 2.725 RESID 101 (F): HA 5.373 5.373 5.245 0.128 RESID 101 (F): C 175.044 175.044 176.041 -0.997 RESID 101 (F): CA 55.472 55.472 57.433 -1.961 RESID 101 (F): CB 39.220 39.220 40.687 -1.466 RESID 101 (F): H 8.026 8.026 8.095 -0.069 RESID 102 (V): N 120.282 120.282 118.669 1.613 RESID 102 (V): HA 3.939 3.939 4.419 -0.480 RESID 102 (V): C 174.220 174.220 175.512 -1.292 RESID 102 (V): CA 60.975 60.975 61.900 -0.925 RESID 102 (V): CB 30.243 30.243 33.279 -3.035 RESID 102 (V): H 8.499 8.499 8.153 0.346 RESID 103 (G): N 114.668 114.668 112.746 1.922 RESID 103 (G): C 169.388 169.388 172.155 -2.767 RESID 103 (G): CA 43.802 43.802 45.046 -1.244 RESID 103 (G): H 8.996 8.996 8.211 0.785 RESID 104 (L): N 119.100 119.100 119.586 -0.486 RESID 104 (L): HA 4.959 4.959 5.233 -0.274 RESID 104 (L): C 174.252 174.252 176.840 -2.588 RESID 104 (L): CA 51.207 51.207 53.361 -2.154 RESID 104 (L): CB 43.579 43.579 46.344 -2.765 RESID 104 (L): H 8.118 8.118 7.768 0.350 RESID 105 (K): N 118.900 118.900 121.722 -2.822 RESID 105 (K): HA 4.215 4.215 4.235 -0.020 RESID 105 (K): C 176.404 176.404 177.173 -0.769 RESID 105 (K): CA 54.035 54.035 56.237 -2.202 RESID 105 (K): H 8.847 8.847 8.310 0.537 RESID 106 (K): N 122.172 122.172 119.625 2.547 RESID 106 (K): HA 3.624 3.624 3.926 -0.302 RESID 106 (K): C 174.499 174.499 177.784 -3.285 RESID 106 (K): CA 57.672 57.672 59.543 -1.871 RESID 106 (K): CB 29.780 29.780 32.391 -2.611 RESID 106 (K): H 8.980 8.980 8.537 0.443 RESID 107 (N): N 112.743 112.743 113.797 -1.054 RESID 107 (N): HA 4.678 4.678 4.605 0.073 RESID 107 (N): C 174.511 174.511 175.300 -0.789 RESID 107 (N): CA 49.523 49.523 53.590 -4.067 RESID 107 (N): CB 35.121 35.121 38.591 -3.470 RESID 107 (N): H 7.352 7.352 8.067 -0.715 RESID 108 (G): N 109.900 109.900 105.966 3.934 RESID 108 (G): C 169.305 169.305 173.120 -3.815 RESID 108 (G): CA 42.207 42.207 44.329 -2.122 RESID 108 (G): H 7.656 7.656 7.870 -0.214 RESID 109 (S): N 112.357 112.357 114.819 -2.462 RESID 109 (S): HA 4.755 4.755 4.795 -0.040 RESID 109 (S): C 171.244 171.244 173.952 -2.708 RESID 109 (S): CA 55.139 55.139 56.506 -1.367 RESID 109 (S): CB 62.749 62.749 66.788 -4.039 RESID 109 (S): H 7.280 7.280 7.711 -0.431 RESID 110 (C): N 119.883 119.883 122.322 -2.439 RESID 110 (C): HA 4.296 4.296 4.523 -0.227 RESID 110 (C): C 172.131 172.131 174.851 -2.720 RESID 110 (C): CA 57.858 57.858 58.116 -0.258 RESID 110 (C): CB 37.322 37.322 27.401 9.921 RESID 110 (C): H 9.070 9.070 8.868 0.202 RESID 111 (K): N 128.642 128.642 125.610 3.032 RESID 111 (K): HA 4.380 4.380 4.383 -0.003 RESID 111 (K): C 172.265 172.265 176.367 -4.102 RESID 111 (K): CA 52.117 52.117 55.116 -2.999 RESID 111 (K): CB 30.980 30.980 33.438 -2.458 RESID 111 (K): H 8.095 8.095 8.071 0.024 RESID 112 (R): N 124.700 124.700 122.342 2.358 RESID 112 (R): HA 4.252 4.252 4.245 0.007 RESID 112 (R): C 175.240 175.240 177.887 -2.647 RESID 112 (R): CA 54.295 54.295 55.823 -1.528 RESID 112 (R): CB 28.927 28.927 31.491 -2.563 RESID 112 (R): H 8.566 8.566 8.312 0.254 RESID 113 (G): N 106.636 106.636 110.299 -3.663 RESID 113 (G): C 169.610 169.610 173.345 -3.735 RESID 113 (G): CA 44.552 44.552 46.110 -1.558 RESID 113 (G): H 9.408 9.408 8.532 0.876 RESID 114 (P): HA 4.321 4.321 4.313 0.008 RESID 114 (P): C 174.543 174.543 177.839 -3.296 RESID 114 (P): CA 62.529 62.529 64.176 -1.647 RESID 115 (R): N 114.500 114.500 115.273 -0.773 RESID 115 (R): HA 4.508 4.508 4.263 0.245 RESID 115 (R): C 174.680 174.680 177.151 -2.471 RESID 115 (R): CA 52.011 52.011 56.767 -4.756 RESID 115 (R): CB 27.143 27.143 30.220 -3.077 RESID 115 (R): H 8.067 8.067 8.243 -0.176 RESID 116 (T): N 111.716 111.716 111.762 -0.046 RESID 116 (T): HA 5.198 5.198 4.809 0.389 RESID 116 (T): C 172.573 172.573 174.207 -1.634 RESID 116 (T): CA 58.712 58.712 61.301 -2.589 RESID 116 (T): CB 70.086 70.086 69.957 0.129 RESID 116 (T): H 7.643 7.643 7.445 0.198 RESID 117 (H): N 112.914 112.914 122.906 -9.992 RESID 117 (H): HA 4.868 4.868 4.933 -0.065 RESID 117 (H): C 170.344 170.344 173.057 -2.713 RESID 117 (H): CA 53.291 53.291 54.489 -1.198 RESID 117 (H): CB 29.133 29.133 31.122 -1.989 RESID 117 (H): H 7.091 7.091 7.982 -0.891 RESID 118 (Y): N 123.051 123.051 119.424 3.627 RESID 118 (Y): HA 3.897 3.897 4.117 -0.220 RESID 118 (Y): C 174.446 174.446 177.219 -2.773 RESID 118 (Y): CA 58.801 58.801 60.049 -1.248 RESID 118 (Y): CB 29.959 29.959 38.523 -8.564 RESID 118 (Y): H 9.020 9.020 8.591 0.429 RESID 119 (G): N 116.885 116.885 111.970 4.915 RESID 119 (G): C 172.439 172.439 173.431 -0.992 RESID 119 (G): CA 42.599 42.599 44.639 -2.039 RESID 119 (G): H 7.999 7.999 8.411 -0.412 RESID 120 (Q): N 118.266 118.266 118.425 -0.159 RESID 120 (Q): HA 4.262 4.262 4.343 -0.081 RESID 120 (Q): C 174.995 174.995 175.225 -0.230 RESID 120 (Q): CA 52.617 52.617 54.382 -1.764 RESID 120 (Q): CB 27.324 27.324 31.260 -3.936 RESID 120 (Q): H 7.003 7.003 7.579 -0.576 RESID 121 (K): N 121.222 121.222 119.635 1.587 RESID 121 (K): HA 3.809 3.809 4.027 -0.218 RESID 121 (K): C 172.702 172.702 177.794 -5.092 RESID 121 (K): CA 56.243 56.243 57.767 -1.524 RESID 121 (K): CB 29.598 29.598 32.569 -2.971 RESID 121 (K): H 8.477 8.477 8.451 0.026 RESID 122 (A): N 116.019 116.019 121.863 -5.844 RESID 122 (A): HA 3.947 3.947 3.968 -0.021 RESID 122 (A): C 172.756 172.756 179.117 -6.361 RESID 122 (A): CA 52.338 52.338 54.468 -2.130 RESID 122 (A): CB 18.675 18.675 18.576 0.099 RESID 122 (A): H 7.526 7.526 7.753 -0.227 RESID 123 (I): N 101.200 101.200 111.402 -10.202 RESID 123 (I): HA 5.184 5.184 4.358 0.826 RESID 123 (I): C 172.790 172.790 174.905 -2.115 RESID 123 (I): CA 57.297 57.297 61.674 -4.377 RESID 123 (I): CB 35.425 35.425 37.451 -2.026 RESID 123 (I): H 5.794 5.794 7.687 -1.893 RESID 124 (L): N 121.554 121.554 120.326 1.228 RESID 124 (L): HA 4.597 4.597 4.262 0.335 RESID 124 (L): C 173.411 173.411 175.422 -2.011 RESID 124 (L): CA 51.686 51.686 54.837 -3.151 RESID 124 (L): CB 39.622 39.622 42.006 -2.384 RESID 124 (L): H 6.716 6.716 6.862 -0.146 RESID 125 (F): N 121.900 121.900 119.540 2.360 RESID 125 (F): HA 5.612 5.612 5.319 0.293 RESID 125 (F): C 172.768 172.768 174.678 -1.910 RESID 125 (F): CA 54.604 54.604 56.718 -2.114 RESID 125 (F): CB 41.692 41.692 43.984 -2.292 RESID 125 (F): H 9.226 9.226 8.327 0.899 RESID 126 (L): N 125.427 125.427 122.138 3.289 RESID 126 (L): CA 48.875 48.875 52.284 -3.409 RESID 126 (L): H 9.932 9.932 8.690 1.242 RESID 127 (P): HA 5.587 5.587 4.845 0.742 RESID 127 (P): C 174.541 174.541 176.312 -1.771 RESID 127 (P): CA 58.907 58.907 62.556 -3.649 RESID 127 (P): CB 28.730 28.730 31.104 -2.374 RESID 128 (L): N 129.196 129.196 126.992 2.204 RESID 128 (L): C 175.960 175.960 174.834 1.126 RESID 128 (L): CA 49.523 49.523 51.795 -2.272 RESID 128 (L): H 9.674 9.674 8.397 1.277 RESID 129 (P): HA 4.710 4.710 4.441 0.269 RESID 129 (P): C 174.414 174.414 176.815 -2.401 RESID 129 (P): CA 60.043 60.043 62.754 -2.711 RESID 129 (P): CB 29.800 29.800 32.120 -2.320 N HA C CA CB H RESID 3 (K): 9.459 -0.019 ----- -1.982 ----- 0.238 RESID 4 (P): ----- 0.182 -3.687 -2.072 -1.722 ----- RESID 5 (K): 0.029 0.126 -4.002 -2.680 -2.295 1.418 RESID 6 (L): -4.188 0.213 -1.610 -3.627 -2.475 0.116 RESID 7 (L): 0.838 0.349 -3.738 -0.501 ----- 1.503 RESID 8 (Y): -1.619 -0.010 -3.731 -2.490 -1.785 0.076 RESID 9 (C): 2.452 -0.184 -3.021 -2.374 -2.986 1.358 RESID 10 (S): -0.061 -0.455 -3.183 -2.028 -1.392 -0.177 RESID 11 (N): 0.313 -0.209 ----- -2.832 ----- -0.374 RESID 12 (G): 3.863 ----- -2.446 -3.228 ----- -0.794 RESID 13 (G): 1.346 ----- -2.140 -0.171 ----- -0.905 RESID 14 (H): -2.996 -0.975 -2.622 -0.074 -0.562 -1.198 RESID 15 (F): -0.667 0.360 -2.045 -3.575 -2.616 0.533 RESID 16 (L): 0.344 0.004 -3.747 -0.870 -0.953 0.136 RESID 17 (R): -0.334 -0.085 -3.161 -1.098 -1.469 0.962 RESID 18 (I): -4.023 0.035 -0.905 -2.498 ----- -0.935 RESID 19 (L): 0.566 ----- ----- -1.901 ----- 1.017 RESID 20 (P): ----- 0.009 -2.859 -1.967 -2.243 ----- RESID 21 (D): -2.124 0.001 -2.013 -3.326 -2.985 -0.901 RESID 22 (G): 0.787 ----- -0.897 -1.607 ----- 0.502 RESID 23 (T): 0.954 -0.070 -2.729 -0.310 -4.700 0.243 RESID 24 (V): -4.855 0.235 -3.009 -3.571 -0.428 -1.051 RESID 25 (D): 7.226 -0.530 -4.354 -1.849 -5.235 0.748 RESID 26 (G): -2.840 ----- -3.633 -1.814 ----- -0.109 RESID 27 (T): -2.576 0.276 -4.746 -3.551 -3.440 0.468 RESID 28 (R): 1.057 0.456 -3.060 -2.191 6.765 0.265 RESID 29 (D): 0.505 0.041 -4.142 -4.198 -3.344 0.567 RESID 30 (R): 1.187 -0.557 -3.334 -2.414 -2.579 -0.159 RESID 31 (S): -1.035 -0.086 -1.692 -2.072 -0.086 0.349 RESID 32 (D): 2.093 -0.492 -0.827 0.440 -1.974 -0.685 RESID 33 (Q): 5.433 -0.306 -1.549 -1.542 -2.890 0.249 RESID 34 (H): -0.178 0.314 -4.938 -2.433 -4.140 1.454 RESID 35 (I): -6.061 0.711 -3.154 -2.949 -2.345 -0.797 RESID 36 (Q): -0.163 0.135 -1.948 -1.698 -3.195 -0.627 RESID 37 (L): 2.499 0.308 -2.594 -2.120 -2.810 1.285 RESID 38 (Q): -0.624 -0.108 -1.396 -2.489 -1.254 0.701 RESID 39 (L): 3.516 0.420 -2.467 -1.240 -2.633 0.202 RESID 40 (S): -2.509 -0.114 -3.721 -2.048 -18.842 0.400 RESID 41 (A): -3.243 0.318 -1.935 -1.685 7.559 -0.317 RESID 42 (E): 2.589 -0.031 -2.753 -2.454 -2.559 -0.593 RESID 43 (S): -1.574 -0.199 -2.231 -2.411 -3.169 0.212 RESID 44 (V): -1.079 -0.040 -1.179 -0.418 -1.497 -0.249 RESID 45 (G): -0.035 ----- -2.427 -1.231 ----- 0.687 RESID 46 (E): -3.112 0.616 -1.975 -3.804 -1.028 -0.167 RESID 47 (V): -2.987 0.892 -1.175 -3.176 -0.974 0.829 RESID 48 (Y): -5.506 0.390 -2.695 -3.200 -0.549 0.232 RESID 49 (I): -4.267 0.185 -3.589 -1.562 3.430 1.491 RESID 50 (K): -5.073 0.119 -1.723 -2.841 -1.061 0.849 RESID 51 (S): -0.219 -0.328 -0.649 -2.041 -3.906 0.729 RESID 52 (T): 6.536 -0.364 -2.354 -1.347 -3.602 -0.245 RESID 53 (E): 0.878 0.060 -2.489 -2.595 -1.608 -0.264 RESID 54 (T): -8.359 0.348 -1.744 -3.994 -0.848 -0.015 RESID 55 (G): 1.919 ----- -3.036 -1.140 ----- -0.628 RESID 56 (Q): -3.858 -0.283 -3.469 -0.863 -0.422 -0.123 RESID 57 (Y): -2.165 -0.592 -2.492 -5.275 0.671 0.746 RESID 58 (L): 0.411 -0.307 -2.988 -1.870 -2.802 0.543 RESID 59 (A): -0.708 0.228 -2.148 -1.917 -0.886 0.168 RESID 60 (M): -7.708 0.089 -1.074 -2.123 -0.256 -0.681 RESID 61 (D): 2.844 -0.094 -1.604 -2.122 -2.469 0.767 RESID 62 (T): -5.202 -0.105 -3.179 -2.423 -2.043 -0.562 RESID 63 (D): 1.831 0.301 -2.874 -3.985 -2.583 0.378 RESID 64 (G): 3.299 ----- -2.881 -1.478 ----- -0.107 RESID 65 (L): 0.387 0.236 -1.664 -2.449 -2.266 1.034 RESID 66 (L): 4.483 0.419 -2.886 -2.413 -2.679 -0.958 RESID 67 (Y): 1.569 0.106 -4.024 -2.675 -1.809 0.332 RESID 68 (G): -3.073 ----- -2.970 -2.584 ----- 0.284 RESID 69 (S): 0.916 0.140 -1.216 -2.789 -1.785 1.035 RESID 70 (Q): 4.805 -0.142 -3.833 -1.498 -2.028 0.501 RESID 71 (T): -6.002 0.025 ----- -3.867 ----- -0.298 RESID 72 (P): ----- -0.171 -2.666 -2.426 -5.024 ----- RESID 73 (N): -0.688 ----- ----- -1.579 ----- -0.354 RESID 74 (E): ----- 0.233 -1.647 -2.006 -2.128 0.218 RESID 75 (E): -0.115 0.079 -3.898 -1.716 -3.738 0.473 RESID 76 (C): -3.181 0.864 -2.803 -3.764 -1.729 0.388 RESID 77 (L): -2.516 0.699 -1.111 -2.715 -0.092 -0.605 RESID 78 (F): 1.533 -0.090 -2.965 -1.496 -2.414 1.170 RESID 79 (L): -1.042 -0.183 -3.405 -2.826 -4.033 0.720 RESID 80 (E): -0.367 -0.029 -2.438 -3.783 -0.591 -0.362 RESID 81 (R): 6.059 0.004 -2.072 -1.776 4.904 0.686 RESID 82 (L): 1.509 -0.012 -1.852 -1.405 -2.272 -0.378 RESID 83 (E): -11.334 0.426 -0.963 -3.959 2.518 -1.380 RESID 84 (E): -3.661 0.099 -1.377 -1.889 -1.105 -0.551 RESID 85 (N): 1.575 -0.051 -2.115 -2.878 -2.531 -0.253 RESID 86 (H): -7.119 -0.284 -3.502 -2.043 -6.905 0.323 RESID 87 (Y): -0.539 0.277 -3.261 -2.976 -0.572 -0.221 RESID 88 (N): 0.263 0.351 -2.483 -2.186 -0.576 0.844 RESID 89 (T): -6.317 -0.005 -2.819 -2.459 -1.173 -0.256 RESID 90 (Y): -0.379 0.372 -2.349 -2.072 -2.788 1.360 RESID 91 (I): 0.748 0.230 -2.358 -3.700 -4.493 -0.006 RESID 92 (S): -1.222 -0.457 -1.757 -2.382 -1.823 -0.104 RESID 93 (K): 3.400 -0.156 -1.740 -1.225 -1.598 0.009 RESID 94 (K): 2.648 -0.142 -2.899 -1.792 -2.070 0.559 RESID 95 (H): -3.855 -0.167 0.017 -3.376 -1.789 -0.488 RESID 96 (A): 0.886 -0.103 -0.678 -0.375 -3.079 -0.636 RESID 97 (E): -1.797 0.048 -2.760 -2.374 -2.071 0.126 RESID 98 (K): -1.415 -0.108 -1.977 -2.955 -2.282 -0.597 RESID 99 (N): -2.238 -0.437 -3.966 -1.491 -1.686 0.299 RESID 100 (W): -4.567 -0.263 -3.776 -1.303 -0.007 -1.235 RESID 101 (F): 2.725 0.128 -0.997 -1.961 -1.466 -0.069 RESID 102 (V): 1.613 -0.480 -1.292 -0.925 -3.035 0.346 RESID 103 (G): 1.922 ----- -2.767 -1.244 ----- 0.785 RESID 104 (L): -0.486 -0.274 -2.588 -2.154 -2.765 0.350 RESID 105 (K): -2.822 -0.020 -0.769 -2.202 ----- 0.537 RESID 106 (K): 2.547 -0.302 -3.285 -1.871 -2.611 0.443 RESID 107 (N): -1.054 0.073 -0.789 -4.067 -3.470 -0.715 RESID 108 (G): 3.934 ----- -3.815 -2.122 ----- -0.214 RESID 109 (S): -2.462 -0.040 -2.708 -1.367 -4.039 -0.431 RESID 110 (C): -2.439 -0.227 -2.720 -0.258 9.921 0.202 RESID 111 (K): 3.032 -0.003 -4.102 -2.999 -2.458 0.024 RESID 112 (R): 2.358 0.007 -2.647 -1.528 -2.563 0.254 RESID 113 (G): -3.663 ----- -3.735 -1.558 ----- 0.876 RESID 114 (P): ----- 0.008 -3.296 -1.647 ----- ----- RESID 115 (R): -0.773 0.245 -2.471 -4.756 -3.077 -0.176 RESID 116 (T): -0.046 0.389 -1.634 -2.589 0.129 0.198 RESID 117 (H): -9.992 -0.065 -2.713 -1.198 -1.989 -0.891 RESID 118 (Y): 3.627 -0.220 -2.773 -1.248 -8.564 0.429 RESID 119 (G): 4.915 ----- -0.992 -2.039 ----- -0.412 RESID 120 (Q): -0.159 -0.081 -0.230 -1.764 -3.936 -0.576 RESID 121 (K): 1.587 -0.218 -5.092 -1.524 -2.971 0.026 RESID 122 (A): -5.844 -0.021 -6.361 -2.130 0.099 -0.227 RESID 123 (I): -10.202 0.826 -2.115 -4.377 -2.026 -1.893 RESID 124 (L): 1.228 0.335 -2.011 -3.151 -2.384 -0.146 RESID 125 (F): 2.360 0.293 -1.910 -2.114 -2.292 0.899 RESID 126 (L): 3.289 ----- ----- -3.409 ----- 1.242 RESID 127 (P): ----- 0.742 -1.771 -3.649 -2.374 ----- RESID 128 (L): 2.204 ----- 1.126 -2.272 ----- 1.277 RESID 129 (P): ----- 0.269 -2.401 -2.711 -2.320 ----- DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 121 Average Difference: 0.507 +/- 3.566 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 133 Average Difference: -0.040 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.744 ppm Count: 122 Average Difference: 2.503 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 2.481 ppm Count: 128 Average Difference: 2.260 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 3.527 ppm Count: 104 Average Difference: 1.953 +/- 2.951 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 122 Average Difference: -0.110 +/- 0.681 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.163 -1.163 RESID 2 (K): HA 4.270 4.270 4.265 0.005 RESID 2 (K): C 174.300 174.300 176.775 -2.475 RESID 2 (K): CA 51.913 51.913 57.880 -5.967 RESID 2 (K): H 7.955 7.955 8.151 -0.196 RESID 3 (K): N 131.140 131.140 120.006 11.134 RESID 3 (K): HA 4.600 4.600 4.570 0.030 RESID 3 (K): CA 51.900 51.900 53.902 -2.002 RESID 3 (K): H 8.060 8.060 7.732 0.328 RESID 4 (P): HA 4.716 4.716 4.545 0.171 RESID 4 (P): C 172.359 172.359 175.744 -3.385 RESID 4 (P): CA 60.687 60.687 62.653 -1.966 RESID 4 (P): CB 30.627 30.627 32.206 -1.579 RESID 5 (K): N 119.100 119.100 119.177 -0.077 RESID 5 (K): HA 5.062 5.062 4.952 0.110 RESID 5 (K): C 171.776 171.776 175.507 -3.731 RESID 5 (K): CA 51.445 51.445 53.991 -2.546 RESID 5 (K): CB 34.945 34.945 37.205 -2.260 RESID 5 (K): H 9.357 9.357 8.150 1.207 RESID 6 (L): N 117.400 117.400 121.547 -4.147 RESID 6 (L): HA 4.984 4.984 4.750 0.234 RESID 6 (L): C 174.676 174.676 176.474 -1.798 RESID 6 (L): CA 50.259 50.259 53.726 -3.467 RESID 6 (L): CB 41.472 41.472 44.134 -2.662 RESID 6 (L): H 8.944 8.944 8.517 0.427 RESID 7 (L): N 125.000 125.000 124.855 0.145 RESID 7 (L): HA 5.083 5.083 4.534 0.549 RESID 7 (L): C 172.290 172.290 176.046 -3.756 RESID 7 (L): CA 53.596 53.596 54.196 -0.600 RESID 7 (L): H 10.297 10.297 8.740 1.557 RESID 8 (Y): N 125.000 125.000 126.384 -1.384 RESID 8 (Y): HA 4.592 4.592 4.495 0.097 RESID 8 (Y): C 171.270 171.270 174.563 -3.293 RESID 8 (Y): CA 54.761 54.761 57.348 -2.587 RESID 8 (Y): CB 37.988 37.988 40.033 -2.045 RESID 8 (Y): H 8.483 8.483 8.811 -0.328 RESID 9 (C): N 130.104 130.104 127.211 2.893 RESID 9 (C): HA 4.163 4.163 4.564 -0.401 RESID 9 (C): C 172.619 172.619 175.424 -2.805 RESID 9 (C): CA 55.588 55.588 57.361 -1.773 RESID 9 (C): CB 26.864 26.864 30.038 -3.174 RESID 9 (C): H 9.235 9.235 7.744 1.491 RESID 10 (S): N 122.600 122.600 122.711 -0.111 RESID 10 (S): HA 3.920 3.920 4.409 -0.489 RESID 10 (S): C 172.210 172.210 175.125 -2.915 RESID 10 (S): CA 57.853 57.853 59.593 -1.740 RESID 10 (S): CB 61.820 61.820 63.369 -1.549 RESID 10 (S): H 8.173 8.173 8.269 -0.096 RESID 11 (N): N 119.550 119.550 119.498 0.052 RESID 11 (N): HA 4.360 4.360 4.588 -0.228 RESID 11 (N): CA 52.430 52.430 55.205 -2.775 RESID 11 (N): H 7.450 7.450 7.690 -0.240 RESID 12 (G): N 109.300 109.300 105.540 3.760 RESID 12 (G): C 171.806 171.806 173.893 -2.087 RESID 12 (G): CA 41.915 41.915 45.094 -3.179 RESID 12 (G): H 7.096 7.096 7.938 -0.842 RESID 13 (G): N 109.300 109.300 107.750 1.550 RESID 13 (G): C 170.445 170.445 172.483 -2.038 RESID 13 (G): CA 44.272 44.272 44.319 -0.047 RESID 13 (G): H 7.096 7.096 8.005 -0.909 RESID 14 (H): N 113.600 113.600 116.719 -3.119 RESID 14 (H): HA 4.104 4.104 5.104 -1.000 RESID 14 (H): C 171.281 171.281 173.929 -2.648 RESID 14 (H): CA 54.319 54.319 54.574 -0.255 RESID 14 (H): CB 31.792 31.792 32.585 -0.793 RESID 14 (H): H 6.302 6.302 7.499 -1.197 RESID 15 (F): N 120.700 120.700 121.116 -0.416 RESID 15 (F): HA 5.390 5.390 5.084 0.306 RESID 15 (F): C 173.938 173.938 175.949 -2.011 RESID 15 (F): CA 54.273 54.273 57.699 -3.426 RESID 15 (F): CB 37.632 37.632 40.401 -2.769 RESID 15 (F): H 9.298 9.298 9.065 0.233 RESID 16 (L): N 124.700 124.700 123.438 1.262 RESID 16 (L): HA 4.394 4.394 4.373 0.021 RESID 16 (L): C 171.758 171.758 175.601 -3.843 RESID 16 (L): CA 54.440 54.440 55.213 -0.773 RESID 16 (L): CB 41.301 41.301 42.409 -1.108 RESID 16 (L): H 8.480 8.480 8.350 0.130 RESID 17 (R): N 126.971 126.971 127.420 -0.449 RESID 17 (R): HA 4.715 4.715 4.933 -0.218 RESID 17 (R): C 171.302 171.302 174.473 -3.171 RESID 17 (R): CA 53.301 53.301 54.496 -1.195 RESID 17 (R): CB 32.620 32.620 33.860 -1.240 RESID 17 (R): H 9.339 9.339 8.082 1.257 RESID 18 (I): N 120.966 120.966 125.464 -4.498 RESID 18 (I): HA 4.563 4.563 4.569 -0.006 RESID 18 (I): C 173.747 173.747 174.921 -1.174 RESID 18 (I): CA 57.903 57.903 60.357 -2.454 RESID 18 (I): H 6.989 6.989 7.966 -0.977 RESID 19 (L): N 128.097 128.097 128.155 -0.058 RESID 19 (L): CA 51.419 51.419 53.335 -1.916 RESID 19 (L): H 8.940 8.940 7.897 1.043 RESID 20 (P): HA 4.319 4.319 4.334 -0.015 RESID 20 (P): C 173.966 173.966 176.739 -2.773 RESID 20 (P): CA 62.710 62.710 64.470 -1.760 RESID 20 (P): CB 29.518 29.518 31.732 -2.214 RESID 21 (D): N 114.000 114.000 116.144 -2.144 RESID 21 (D): HA 4.513 4.513 4.530 -0.017 RESID 21 (D): C 174.570 174.570 176.667 -2.097 RESID 21 (D): CA 51.361 51.361 55.644 -4.283 RESID 21 (D): CB 37.419 37.419 40.793 -3.374 RESID 21 (D): H 7.415 7.415 8.199 -0.784 RESID 22 (G): N 109.100 109.100 109.070 0.030 RESID 22 (G): C 172.565 172.565 173.253 -0.688 RESID 22 (G): CA 43.166 43.166 44.699 -1.533 RESID 22 (G): H 8.404 8.404 8.081 0.323 RESID 23 (T): N 116.800 116.800 115.992 0.808 RESID 23 (T): HA 4.489 4.489 4.671 -0.182 RESID 23 (T): C 170.170 170.170 172.806 -2.636 RESID 23 (T): CA 61.304 61.304 61.708 -0.404 RESID 23 (T): CB 67.455 67.455 71.994 -4.539 RESID 23 (T): H 7.894 7.894 7.627 0.267 RESID 24 (V): N 123.100 123.100 128.198 -5.098 RESID 24 (V): HA 5.084 5.084 4.768 0.316 RESID 24 (V): C 171.629 171.629 174.729 -3.100 RESID 24 (V): CA 58.203 58.203 61.526 -3.324 RESID 24 (V): CB 31.847 31.847 32.070 -0.223 RESID 24 (V): H 7.792 7.792 8.860 -1.068 RESID 25 (D): N 131.200 131.200 125.575 5.625 RESID 25 (D): HA 4.313 4.313 4.880 -0.567 RESID 25 (D): C 170.281 170.281 174.961 -4.680 RESID 25 (D): CA 50.847 50.847 52.564 -1.717 RESID 25 (D): CB 38.730 38.730 44.431 -5.701 RESID 25 (D): H 8.906 8.906 8.144 0.762 RESID 26 (G): N 102.500 102.500 105.825 -3.325 RESID 26 (G): C 169.975 169.975 173.352 -3.377 RESID 26 (G): CA 42.057 42.057 43.864 -1.807 RESID 26 (G): H 7.891 7.891 8.229 -0.338 RESID 27 (T): N 112.700 112.700 115.304 -2.604 RESID 27 (T): HA 5.189 5.189 4.982 0.207 RESID 27 (T): C 170.554 170.554 175.050 -4.496 RESID 27 (T): CA 56.740 56.740 60.011 -3.271 RESID 27 (T): CB 67.326 67.326 70.779 -3.453 RESID 27 (T): H 8.529 8.529 8.108 0.421 RESID 28 (R): N 127.500 127.500 124.743 2.757 RESID 28 (R): HA 4.691 4.691 4.425 0.266 RESID 28 (R): C 173.450 173.450 176.652 -3.202 RESID 28 (R): CA 54.938 54.938 57.120 -2.182 RESID 28 (R): CB 37.260 37.260 30.730 6.530 RESID 28 (R): H 8.993 8.993 8.855 0.138 RESID 29 (D): N 121.000 121.000 120.322 0.678 RESID 29 (D): HA 4.661 4.661 4.614 0.047 RESID 29 (D): C 172.275 172.275 176.232 -3.957 RESID 29 (D): CA 50.779 50.779 55.011 -4.232 RESID 29 (D): CB 38.511 38.511 41.658 -3.147 RESID 29 (D): H 8.323 8.323 7.784 0.539 RESID 30 (R): N 126.100 126.100 125.109 0.991 RESID 30 (R): HA 3.592 3.592 3.918 -0.326 RESID 30 (R): C 173.454 173.454 176.218 -2.764 RESID 30 (R): CA 54.924 54.924 57.196 -2.272 RESID 30 (R): CB 28.367 28.367 30.404 -2.037 RESID 30 (R): H 8.342 8.342 8.475 -0.133 RESID 31 (S): N 113.600 113.600 114.695 -1.095 RESID 31 (S): HA 4.397 4.397 4.486 -0.089 RESID 31 (S): C 171.758 171.758 173.372 -1.614 RESID 31 (S): CA 55.918 55.918 57.692 -1.774 RESID 31 (S): CB 61.807 61.807 62.225 -0.418 RESID 31 (S): H 8.379 8.379 8.195 0.184 RESID 32 (D): N 125.000 125.000 122.601 2.399 RESID 32 (D): HA 4.276 4.276 4.804 -0.528 RESID 32 (D): C 174.497 174.497 175.405 -0.908 RESID 32 (D): CA 53.116 53.116 52.565 0.551 RESID 32 (D): CB 41.585 41.585 43.936 -2.351 RESID 32 (D): H 7.105 7.105 7.640 -0.535 RESID 33 (Q): N 124.700 124.700 119.211 5.489 RESID 33 (Q): HA 4.061 4.061 4.412 -0.351 RESID 33 (Q): C 174.900 174.900 176.302 -1.402 RESID 33 (Q): CA 55.127 55.127 56.587 -1.460 RESID 33 (Q): CB 26.601 26.601 29.597 -2.996 RESID 33 (Q): H 8.775 8.775 8.532 0.243 RESID 34 (H): N 116.700 116.700 117.047 -0.347 RESID 34 (H): HA 4.885 4.885 4.605 0.280 RESID 34 (H): C 172.307 172.307 177.081 -4.774 RESID 34 (H): CA 55.739 55.739 58.032 -2.293 RESID 34 (H): CB 26.065 26.065 30.208 -4.143 RESID 34 (H): H 9.681 9.681 8.449 1.232 RESID 35 (I): N 108.600 108.600 114.498 -5.898 RESID 35 (I): HA 5.114 5.114 4.458 0.656 RESID 35 (I): C 172.249 172.249 175.394 -3.145 RESID 35 (I): CA 58.395 58.395 61.168 -2.773 RESID 35 (I): CB 35.989 35.989 38.397 -2.408 RESID 35 (I): H 6.711 6.711 7.332 -0.621 RESID 36 (Q): N 120.018 120.018 120.092 -0.074 RESID 36 (Q): HA 4.261 4.261 4.132 0.129 RESID 36 (Q): C 172.952 172.952 175.027 -2.075 RESID 36 (Q): CA 55.111 55.111 57.076 -1.965 RESID 36 (Q): CB 25.190 25.190 28.814 -3.624 RESID 36 (Q): H 7.178 7.178 7.730 -0.552 RESID 37 (L): N 127.600 127.600 124.439 3.161 RESID 37 (L): HA 5.315 5.315 5.007 0.308 RESID 37 (L): C 172.877 172.877 174.936 -2.059 RESID 37 (L): CA 51.329 51.329 53.460 -2.131 RESID 37 (L): CB 42.165 42.165 45.739 -3.574 RESID 37 (L): H 9.110 9.110 7.868 1.242 RESID 38 (Q): N 120.583 120.583 121.738 -1.155 RESID 38 (Q): HA 4.623 4.623 4.700 -0.077 RESID 38 (Q): C 172.676 172.676 174.163 -1.487 RESID 38 (Q): CA 51.810 51.810 54.449 -2.639 RESID 38 (Q): CB 29.259 29.259 30.722 -1.463 RESID 38 (Q): H 9.556 9.556 8.702 0.854 RESID 39 (L): N 131.700 131.700 128.737 2.963 RESID 39 (L): HA 5.506 5.506 5.005 0.501 RESID 39 (L): C 174.601 174.601 176.412 -1.811 RESID 39 (L): CA 53.062 53.062 54.333 -1.271 RESID 39 (L): CB 40.765 40.765 42.286 -1.521 RESID 39 (L): H 8.926 8.926 8.798 0.128 RESID 40 (S): N 115.900 115.900 118.805 -2.905 RESID 40 (S): HA 4.676 4.676 4.967 -0.291 RESID 40 (S): C 170.046 170.046 173.091 -3.045 RESID 40 (S): CA 54.925 54.925 56.906 -1.981 RESID 40 (S): CB 46.694 46.694 65.696 -19.002 RESID 40 (S): H 8.569 8.569 8.055 0.514 RESID 41 (A): N 125.900 125.900 127.680 -1.780 RESID 41 (A): HA 5.016 5.016 4.954 0.062 RESID 41 (A): C 175.352 175.352 177.230 -1.878 RESID 41 (A): CA 49.309 49.309 50.960 -1.651 RESID 41 (A): CB 27.376 27.376 21.518 5.858 RESID 41 (A): H 8.357 8.357 8.704 -0.347 RESID 42 (E): N 125.400 125.400 122.319 3.081 RESID 42 (E): HA 4.444 4.444 4.486 -0.042 RESID 42 (E): C 174.014 174.014 176.731 -2.717 RESID 42 (E): CA 54.611 54.611 57.097 -2.486 RESID 42 (E): CB 28.181 28.181 30.804 -2.623 RESID 42 (E): H 8.485 8.485 9.242 -0.757 RESID 43 (S): N 113.900 113.900 115.369 -1.469 RESID 43 (S): HA 4.516 4.516 4.692 -0.176 RESID 43 (S): C 171.119 171.119 173.312 -2.193 RESID 43 (S): CA 55.014 55.014 57.435 -2.421 RESID 43 (S): CB 61.687 61.687 64.939 -3.252 RESID 43 (S): H 8.020 8.020 7.873 0.147 RESID 44 (V): N 121.100 121.100 122.312 -1.212 RESID 44 (V): HA 3.868 3.868 3.923 -0.055 RESID 44 (V): C 175.533 175.533 177.114 -1.581 RESID 44 (V): CA 62.838 62.838 63.121 -0.283 RESID 44 (V): CB 28.991 28.991 30.747 -1.756 RESID 44 (V): H 8.113 8.113 8.323 -0.210 RESID 45 (G): N 115.545 115.545 116.366 -0.821 RESID 45 (G): C 170.948 170.948 173.450 -2.502 RESID 45 (G): CA 43.553 43.553 44.957 -1.404 RESID 45 (G): H 8.807 8.807 8.388 0.419 RESID 46 (E): N 121.200 121.200 124.056 -2.856 RESID 46 (E): HA 5.442 5.442 4.634 0.808 RESID 46 (E): C 173.583 173.583 175.597 -2.014 RESID 46 (E): CA 52.751 52.751 56.564 -3.813 RESID 46 (E): CB 29.432 29.432 30.426 -0.994 RESID 46 (E): H 7.985 7.985 8.153 -0.168 RESID 47 (V): N 116.400 116.400 119.816 -3.416 RESID 47 (V): HA 5.505 5.505 5.095 0.410 RESID 47 (V): C 172.960 172.960 174.223 -1.263 RESID 47 (V): CA 56.846 56.846 59.828 -2.982 RESID 47 (V): CB 33.714 33.714 35.064 -1.350 RESID 47 (V): H 9.560 9.560 8.794 0.766 RESID 48 (Y): N 117.400 117.400 121.326 -3.926 RESID 48 (Y): HA 5.290 5.290 4.996 0.294 RESID 48 (Y): C 173.423 173.423 176.202 -2.779 RESID 48 (Y): CA 54.331 54.331 56.882 -2.551 RESID 48 (Y): CB 39.296 39.296 40.725 -1.429 RESID 48 (Y): H 8.415 8.415 8.905 -0.490 RESID 49 (I): N 123.100 123.100 125.728 -2.628 RESID 49 (I): HA 4.341 4.341 4.338 0.003 RESID 49 (I): C 170.853 170.853 174.881 -4.028 RESID 49 (I): CA 59.573 59.573 61.148 -1.575 RESID 49 (I): CB 40.504 40.504 37.023 3.481 RESID 49 (I): H 10.532 10.532 9.337 1.195 RESID 50 (K): N 122.800 122.800 127.860 -5.060 RESID 50 (K): HA 4.991 4.991 4.800 0.191 RESID 50 (K): C 173.759 173.759 175.322 -1.563 RESID 50 (K): CA 51.179 51.179 54.213 -3.034 RESID 50 (K): CB 34.816 34.816 35.476 -0.660 RESID 50 (K): H 9.111 9.111 7.946 1.165 RESID 51 (S): N 117.579 117.579 117.832 -0.253 RESID 51 (S): HA 4.666 4.666 5.053 -0.387 RESID 51 (S): C 175.084 175.084 175.824 -0.740 RESID 51 (S): CA 55.043 55.043 56.546 -1.503 RESID 51 (S): CB 61.065 61.065 64.599 -3.534 RESID 51 (S): H 8.920 8.920 8.172 0.748 RESID 52 (T): N 123.200 123.200 117.787 5.413 RESID 52 (T): HA 3.996 3.996 4.278 -0.282 RESID 52 (T): C 173.566 173.566 175.845 -2.279 RESID 52 (T): CA 62.792 62.792 64.040 -1.248 RESID 52 (T): CB 65.611 65.611 69.268 -3.657 RESID 52 (T): H 8.342 8.342 8.510 -0.168 RESID 53 (E): N 122.000 122.000 121.385 0.615 RESID 53 (E): HA 4.311 4.311 4.213 0.098 RESID 53 (E): C 175.327 175.327 177.993 -2.666 RESID 53 (E): CA 55.889 55.889 58.515 -2.626 RESID 53 (E): CB 28.359 28.359 29.920 -1.561 RESID 53 (E): H 8.312 8.312 8.478 -0.166 RESID 54 (T): N 103.100 103.100 112.382 -9.282 RESID 54 (T): HA 4.681 4.681 4.291 0.390 RESID 54 (T): C 173.942 173.942 175.659 -1.717 RESID 54 (T): CA 58.555 58.555 62.813 -4.258 RESID 54 (T): CB 69.030 69.030 69.707 -0.676 RESID 54 (T): H 7.724 7.724 7.899 -0.175 RESID 55 (G): N 110.700 110.700 108.867 1.833 RESID 55 (G): C 170.694 170.694 173.560 -2.866 RESID 55 (G): CA 43.594 43.594 44.732 -1.138 RESID 55 (G): H 7.643 7.643 8.257 -0.614 RESID 56 (Q): N 115.000 115.000 118.252 -3.252 RESID 56 (Q): HA 4.311 4.311 4.691 -0.380 RESID 56 (Q): C 172.141 172.141 175.295 -3.154 RESID 56 (Q): CA 53.898 53.898 54.423 -0.525 RESID 56 (Q): CB 30.456 30.456 31.975 -1.519 RESID 56 (Q): H 7.281 7.281 7.529 -0.248 RESID 57 (Y): N 119.400 119.400 120.484 -1.084 RESID 57 (Y): HA 4.128 4.128 4.917 -0.789 RESID 57 (Y): C 173.320 173.320 175.807 -2.487 RESID 57 (Y): CA 53.356 53.356 57.971 -4.615 RESID 57 (Y): CB 40.466 40.466 40.041 0.424 RESID 57 (Y): H 9.254 9.254 8.604 0.650 RESID 58 (L): N 123.600 123.600 123.406 0.194 RESID 58 (L): HA 4.128 4.128 4.432 -0.304 RESID 58 (L): C 172.320 172.320 175.354 -3.034 RESID 58 (L): CA 53.256 53.256 55.201 -1.945 RESID 58 (L): CB 40.466 40.466 43.374 -2.909 RESID 58 (L): H 9.126 9.126 8.428 0.698 RESID 59 (A): N 126.947 126.947 128.171 -1.224 RESID 59 (A): HA 5.124 5.124 5.024 0.100 RESID 59 (A): C 172.722 172.722 175.079 -2.357 RESID 59 (A): CA 48.450 48.450 50.130 -1.679 RESID 59 (A): CB 21.261 21.261 22.092 -0.831 RESID 59 (A): H 8.656 8.656 8.433 0.223 RESID 60 (M): N 116.602 116.602 124.865 -8.263 RESID 60 (M): HA 5.527 5.527 5.595 -0.068 RESID 60 (M): C 173.753 173.753 175.118 -1.365 RESID 60 (M): CA 52.251 52.251 54.251 -2.000 RESID 60 (M): CB 35.046 35.046 35.185 -0.140 RESID 60 (M): H 7.521 7.521 8.146 -0.625 RESID 61 (D): N 128.445 128.445 125.549 2.896 RESID 61 (D): HA 5.046 5.046 5.158 -0.112 RESID 61 (D): C 175.800 175.800 177.509 -1.709 RESID 61 (D): CA 51.480 51.480 53.845 -2.365 RESID 61 (D): CB 39.346 39.346 41.792 -2.446 RESID 61 (D): H 9.159 9.159 8.478 0.681 RESID 62 (T): N 107.806 107.806 113.221 -5.415 RESID 62 (T): HA 4.134 4.134 4.291 -0.157 RESID 62 (T): C 172.355 172.355 175.639 -3.284 RESID 62 (T): CA 62.626 62.626 65.292 -2.666 RESID 62 (T): CB 66.955 66.955 68.991 -2.036 RESID 62 (T): H 7.972 7.972 8.572 -0.600 RESID 63 (D): N 119.831 119.831 117.797 2.034 RESID 63 (D): HA 4.964 4.964 4.590 0.374 RESID 63 (D): C 174.438 174.438 177.130 -2.692 RESID 63 (D): CA 51.865 51.865 55.780 -3.915 RESID 63 (D): CB 39.182 39.182 41.642 -2.460 RESID 63 (D): H 8.333 8.333 7.959 0.374 RESID 64 (G): N 109.142 109.142 105.461 3.681 RESID 64 (G): C 171.248 171.248 174.091 -2.843 RESID 64 (G): CA 42.923 42.923 44.316 -1.393 RESID 64 (G): H 8.264 8.264 8.210 0.054 RESID 65 (L): N 123.137 123.137 122.362 0.775 RESID 65 (L): HA 4.529 4.529 4.270 0.259 RESID 65 (L): C 174.507 174.507 175.859 -1.352 RESID 65 (L): CA 52.224 52.224 54.819 -2.595 RESID 65 (L): CB 40.557 40.557 42.991 -2.434 RESID 65 (L): H 8.636 8.636 7.477 1.159 RESID 66 (L): N 124.493 124.493 118.211 6.282 RESID 66 (L): HA 5.714 5.714 5.486 0.228 RESID 66 (L): C 174.070 174.070 176.182 -2.112 RESID 66 (L): CA 51.635 51.635 53.542 -1.907 RESID 66 (L): CB 40.474 40.474 43.447 -2.973 RESID 66 (L): H 7.431 7.431 8.596 -1.165 RESID 67 (Y): N 120.360 120.360 120.275 0.085 RESID 67 (Y): HA 5.023 5.023 4.943 0.080 RESID 67 (Y): C 169.640 169.640 173.677 -4.037 RESID 67 (Y): CA 54.076 54.076 55.895 -1.819 RESID 67 (Y): CB 38.903 38.903 40.633 -1.730 RESID 67 (Y): H 9.237 9.237 8.838 0.399 RESID 68 (G): N 105.646 105.646 108.464 -2.818 RESID 68 (G): C 170.551 170.551 173.494 -2.943 RESID 68 (G): CA 41.569 41.569 44.657 -3.088 RESID 68 (G): H 8.928 8.928 8.599 0.329 RESID 69 (S): N 120.100 120.100 119.129 0.971 RESID 69 (S): HA 4.966 4.966 4.746 0.220 RESID 69 (S): C 174.219 174.219 175.596 -1.377 RESID 69 (S): CA 53.737 53.737 56.882 -3.145 RESID 69 (S): CB 63.042 63.042 65.135 -2.093 RESID 69 (S): H 9.608 9.608 8.630 0.978 RESID 70 (Q): N 127.339 127.339 124.130 3.209 RESID 70 (Q): HA 4.286 4.286 4.487 -0.201 RESID 70 (Q): C 173.241 173.241 176.973 -3.732 RESID 70 (Q): CA 56.139 56.139 57.530 -1.391 RESID 70 (Q): CB 27.092 27.092 29.250 -2.158 RESID 70 (Q): H 9.343 9.343 8.910 0.433 RESID 71 (T): N 108.100 108.100 113.641 -5.541 RESID 71 (T): HA 4.780 4.780 4.816 -0.036 RESID 71 (T): CA 55.203 55.203 58.940 -3.737 RESID 71 (T): H 7.532 7.532 7.630 -0.098 RESID 72 (P): HA 4.173 4.173 4.307 -0.134 RESID 72 (P): C 172.920 172.920 175.460 -2.540 RESID 72 (P): CA 60.050 60.050 63.230 -3.180 RESID 72 (P): CB 26.678 26.678 31.919 -5.241 RESID 73 (N): N 119.200 119.200 119.600 -0.400 RESID 73 (N): CA 49.994 49.994 51.827 -1.833 RESID 73 (N): H 7.321 7.321 7.639 -0.318 RESID 74 (E): HA 4.130 4.130 3.913 0.217 RESID 74 (E): C 176.352 176.352 177.688 -1.336 RESID 74 (E): CA 57.131 57.131 59.047 -1.916 RESID 74 (E): CB 27.005 27.005 29.058 -2.053 RESID 74 (E): H 9.030 9.030 8.842 0.188 RESID 75 (E): N 119.200 119.200 118.678 0.522 RESID 75 (E): HA 4.206 4.206 4.216 -0.010 RESID 75 (E): C 173.866 173.866 177.353 -3.487 RESID 75 (E): CA 56.343 56.343 57.656 -1.312 RESID 75 (E): CB 26.028 26.028 29.987 -3.959 RESID 75 (E): H 8.574 8.574 8.199 0.375 RESID 76 (C): N 113.800 113.800 116.894 -3.094 RESID 76 (C): HA 5.426 5.426 4.726 0.700 RESID 76 (C): C 170.849 170.849 173.511 -2.662 RESID 76 (C): CA 55.635 55.635 59.558 -3.923 RESID 76 (C): CB 26.036 26.036 27.799 -1.763 RESID 76 (C): H 7.727 7.727 7.554 0.173 RESID 77 (L): N 118.069 118.069 120.959 -2.890 RESID 77 (L): HA 4.555 4.555 3.862 0.693 RESID 77 (L): C 173.882 173.882 175.011 -1.129 RESID 77 (L): CA 51.793 51.793 54.617 -2.824 RESID 77 (L): CB 42.123 42.123 42.081 0.042 RESID 77 (L): H 6.241 6.241 6.803 -0.562 RESID 78 (F): N 122.377 122.377 121.685 0.692 RESID 78 (F): HA 5.169 5.169 5.233 -0.064 RESID 78 (F): C 171.853 171.853 174.712 -2.859 RESID 78 (F): CA 54.917 54.917 56.408 -1.492 RESID 78 (F): CB 40.597 40.597 42.963 -2.366 RESID 78 (F): H 9.067 9.067 7.955 1.112 RESID 79 (L): N 122.126 122.126 123.688 -1.562 RESID 79 (L): HA 4.686 4.686 4.771 -0.085 RESID 79 (L): C 173.055 173.055 176.310 -3.255 RESID 79 (L): CA 51.232 51.232 54.115 -2.883 RESID 79 (L): CB 38.511 38.511 42.572 -4.061 RESID 79 (L): H 9.958 9.958 9.356 0.602 RESID 80 (E): N 126.300 126.300 126.808 -0.508 RESID 80 (E): HA 4.832 4.832 4.613 0.219 RESID 80 (E): C 173.355 173.355 175.784 -2.429 RESID 80 (E): CA 52.558 52.558 56.528 -3.970 RESID 80 (E): CB 30.892 30.892 30.891 0.001 RESID 80 (E): H 8.347 8.347 8.466 -0.119 RESID 81 (R): N 129.522 129.522 124.878 4.644 RESID 81 (R): HA 4.659 4.659 4.739 -0.080 RESID 81 (R): C 172.258 172.258 174.401 -2.143 RESID 81 (R): CA 52.288 52.288 53.802 -1.514 RESID 81 (R): CB 38.588 38.588 33.838 4.750 RESID 81 (R): H 8.840 8.840 8.306 0.534 RESID 82 (L): N 125.700 125.700 124.939 0.761 RESID 82 (L): HA 4.875 4.875 4.883 -0.008 RESID 82 (L): C 174.567 174.567 176.651 -2.084 RESID 82 (L): CA 52.631 52.631 54.299 -1.668 RESID 82 (L): CB 40.304 40.304 42.666 -2.362 RESID 82 (L): H 8.347 8.347 8.650 -0.303 RESID 83 (E): N 116.100 116.100 127.338 -11.238 RESID 83 (E): HA 4.974 4.974 4.596 0.378 RESID 83 (E): C 174.885 174.885 175.857 -0.972 RESID 83 (E): CA 51.723 51.723 55.547 -3.824 RESID 83 (E): CB 33.703 33.703 31.294 2.409 RESID 83 (E): H 7.204 7.204 8.499 -1.295 RESID 84 (E): N 120.300 120.300 124.557 -4.257 RESID 84 (E): HA 4.112 4.112 4.029 0.083 RESID 84 (E): C 174.261 174.261 175.598 -1.337 RESID 84 (E): CA 55.553 55.553 57.390 -1.837 RESID 84 (E): CB 27.117 27.117 28.218 -1.101 RESID 84 (E): H 8.626 8.626 9.200 -0.574 RESID 85 (N): N 114.800 114.800 113.545 1.255 RESID 85 (N): HA 4.343 4.343 4.412 -0.069 RESID 85 (N): C 172.203 172.203 174.364 -2.161 RESID 85 (N): CA 51.788 51.788 54.647 -2.859 RESID 85 (N): CB 35.301 35.301 37.814 -2.513 RESID 85 (N): H 8.429 8.429 8.676 -0.247 RESID 86 (H): N 108.737 108.737 115.887 -7.150 RESID 86 (H): HA 4.260 4.260 4.550 -0.290 RESID 86 (H): C 171.039 171.039 174.423 -3.384 RESID 86 (H): CA 55.255 55.255 57.217 -1.962 RESID 86 (H): CB 24.858 24.858 31.747 -6.889 RESID 86 (H): H 8.081 8.081 7.726 0.355 RESID 87 (Y): N 117.738 117.738 117.954 -0.216 RESID 87 (Y): HA 4.836 4.836 4.572 0.264 RESID 87 (Y): C 171.983 171.983 175.143 -3.160 RESID 87 (Y): CA 56.163 56.163 58.577 -2.414 RESID 87 (Y): CB 38.643 38.643 39.512 -0.869 RESID 87 (Y): H 7.632 7.632 7.753 -0.121 RESID 88 (N): N 118.891 118.891 119.099 -0.208 RESID 88 (N): HA 5.837 5.837 5.524 0.313 RESID 88 (N): C 172.471 172.471 175.198 -2.727 RESID 88 (N): CA 50.063 50.063 52.042 -1.979 RESID 88 (N): CB 40.242 40.242 40.740 -0.498 RESID 88 (N): H 9.840 9.840 8.742 1.098 RESID 89 (T): N 108.521 108.521 115.132 -6.611 RESID 89 (T): HA 5.127 5.127 4.977 0.150 RESID 89 (T): C 170.548 170.548 173.480 -2.932 RESID 89 (T): CA 57.357 57.357 60.222 -2.865 RESID 89 (T): CB 70.868 70.868 71.778 -0.910 RESID 89 (T): H 8.380 8.380 8.895 -0.515 RESID 90 (Y): N 119.000 119.000 121.474 -2.474 RESID 90 (Y): HA 5.472 5.472 4.956 0.516 RESID 90 (Y): C 172.442 172.442 174.562 -2.120 RESID 90 (Y): CA 55.106 55.106 57.239 -2.133 RESID 90 (Y): CB 39.047 39.047 40.098 -1.051 RESID 90 (Y): H 10.247 10.247 9.068 1.179 RESID 91 (I): N 122.546 122.546 123.251 -0.705 RESID 91 (I): HA 4.673 4.673 4.249 0.424 RESID 91 (I): C 172.924 172.924 175.481 -2.557 RESID 91 (I): CA 56.346 56.346 59.880 -3.534 RESID 91 (I): CB 36.627 36.627 40.953 -4.326 RESID 91 (I): H 8.781 8.781 8.466 0.315 RESID 92 (S): N 120.200 120.200 119.936 0.264 RESID 92 (S): HA 4.016 4.016 4.691 -0.675 RESID 92 (S): C 172.863 172.863 174.420 -1.557 RESID 92 (S): CA 55.781 55.781 58.423 -2.642 RESID 92 (S): CB 62.382 62.382 64.581 -2.199 RESID 92 (S): H 8.191 8.191 8.257 -0.066 RESID 93 (K): N 130.618 130.618 126.712 3.906 RESID 93 (K): HA 3.779 3.779 3.972 -0.193 RESID 93 (K): C 176.938 176.938 178.860 -1.922 RESID 93 (K): CA 57.942 57.942 59.230 -1.288 RESID 93 (K): CB 30.889 30.889 32.578 -1.690 RESID 93 (K): H 7.993 7.993 7.909 0.084 RESID 94 (K): N 120.044 120.044 117.280 2.764 RESID 94 (K): HA 3.851 3.851 3.957 -0.106 RESID 94 (K): C 174.491 174.491 177.142 -2.651 RESID 94 (K): CA 55.868 55.868 57.546 -1.678 RESID 94 (K): CB 30.329 30.329 32.258 -1.929 RESID 94 (K): H 8.616 8.616 8.079 0.537 RESID 95 (H): N 114.486 114.486 117.665 -3.179 RESID 95 (H): HA 4.604 4.604 4.784 -0.180 RESID 95 (H): C 173.734 173.734 174.111 -0.377 RESID 95 (H): CA 51.180 51.180 54.280 -3.100 RESID 95 (H): CB 26.844 26.844 28.615 -1.771 RESID 95 (H): H 7.249 7.249 7.493 -0.244 RESID 96 (A): N 125.204 125.204 122.538 2.666 RESID 96 (A): HA 4.131 4.131 4.253 -0.122 RESID 96 (A): C 178.508 178.508 178.763 -0.255 RESID 96 (A): CA 53.758 53.758 53.922 -0.164 RESID 96 (A): CB 16.578 16.578 19.470 -2.892 RESID 96 (A): H 7.104 7.104 7.393 -0.289 RESID 97 (E): N 118.007 118.007 118.528 -0.521 RESID 97 (E): HA 4.063 4.063 4.073 -0.010 RESID 97 (E): C 174.813 174.813 177.662 -2.849 RESID 97 (E): CA 56.153 56.153 58.500 -2.347 RESID 97 (E): CB 26.241 26.241 28.631 -2.389 RESID 97 (E): H 8.857 8.857 8.636 0.221 RESID 98 (K): N 116.241 116.241 117.262 -1.021 RESID 98 (K): HA 4.280 4.280 4.313 -0.033 RESID 98 (K): C 173.361 173.361 175.527 -2.166 RESID 98 (K): CA 52.852 52.852 56.313 -3.461 RESID 98 (K): CB 29.959 29.959 32.581 -2.622 RESID 98 (K): H 7.196 7.196 7.894 -0.698 RESID 99 (N): N 113.000 113.000 115.351 -2.351 RESID 99 (N): HA 3.772 3.772 4.443 -0.671 RESID 99 (N): C 170.506 170.506 174.348 -3.842 RESID 99 (N): CA 52.240 52.240 53.989 -1.749 RESID 99 (N): CB 35.289 35.289 37.385 -2.096 RESID 99 (N): H 7.842 7.842 7.718 0.124 RESID 100 (W): N 116.000 116.000 121.897 -5.897 RESID 100 (W): HA 4.816 4.816 5.059 -0.243 RESID 100 (W): C 171.701 171.701 175.555 -3.854 RESID 100 (W): CA 53.179 53.179 54.115 -0.936 RESID 100 (W): CB 28.228 28.228 28.407 -0.179 RESID 100 (W): H 6.369 6.369 7.798 -1.429 RESID 101 (F): N 124.185 124.185 121.789 2.396 RESID 101 (F): HA 5.373 5.373 5.069 0.304 RESID 101 (F): C 175.044 175.044 176.279 -1.235 RESID 101 (F): CA 55.472 55.472 57.666 -2.194 RESID 101 (F): CB 39.220 39.220 40.433 -1.213 RESID 101 (F): H 8.026 8.026 8.219 -0.193 RESID 102 (V): N 120.282 120.282 119.842 0.440 RESID 102 (V): HA 3.939 3.939 4.250 -0.311 RESID 102 (V): C 174.220 174.220 175.615 -1.395 RESID 102 (V): CA 60.975 60.975 62.396 -1.421 RESID 102 (V): CB 30.243 30.243 32.644 -2.401 RESID 102 (V): H 8.499 8.499 8.247 0.252 RESID 103 (G): N 114.668 114.668 112.856 1.812 RESID 103 (G): C 169.388 169.388 172.343 -2.955 RESID 103 (G): CA 43.802 43.802 44.966 -1.164 RESID 103 (G): H 8.996 8.996 8.198 0.798 RESID 104 (L): N 119.100 119.100 119.734 -0.634 RESID 104 (L): HA 4.959 4.959 4.643 0.316 RESID 104 (L): C 174.252 174.252 176.541 -2.289 RESID 104 (L): CA 51.207 51.207 53.848 -2.641 RESID 104 (L): CB 43.579 43.579 46.263 -2.684 RESID 104 (L): H 8.118 8.118 7.752 0.366 RESID 105 (K): N 118.900 118.900 122.086 -3.186 RESID 105 (K): HA 4.215 4.215 4.232 -0.017 RESID 105 (K): C 176.404 176.404 177.500 -1.096 RESID 105 (K): CA 54.035 54.035 56.288 -2.253 RESID 105 (K): H 8.847 8.847 8.665 0.182 RESID 106 (K): N 122.172 122.172 118.996 3.176 RESID 106 (K): HA 3.624 3.624 4.033 -0.409 RESID 106 (K): C 174.499 174.499 177.461 -2.962 RESID 106 (K): CA 57.672 57.672 59.123 -1.451 RESID 106 (K): CB 29.780 29.780 32.323 -2.543 RESID 106 (K): H 8.980 8.980 8.656 0.324 RESID 107 (N): N 112.743 112.743 114.260 -1.517 RESID 107 (N): HA 4.678 4.678 4.614 0.064 RESID 107 (N): C 174.511 174.511 175.586 -1.075 RESID 107 (N): CA 49.523 49.523 54.099 -4.576 RESID 107 (N): CB 35.121 35.121 38.284 -3.163 RESID 107 (N): H 7.352 7.352 8.089 -0.737 RESID 108 (G): N 109.900 109.900 105.276 4.624 RESID 108 (G): C 169.305 169.305 174.267 -4.962 RESID 108 (G): CA 42.207 42.207 44.440 -2.232 RESID 108 (G): H 7.656 7.656 7.803 -0.147 RESID 109 (S): N 112.357 112.357 120.878 -8.521 RESID 109 (S): HA 4.755 4.755 4.329 0.426 RESID 109 (S): C 171.244 171.244 174.591 -3.347 RESID 109 (S): CA 55.139 55.139 59.255 -4.116 RESID 109 (S): CB 62.749 62.749 63.932 -1.183 RESID 109 (S): H 7.280 7.280 8.011 -0.731 RESID 110 (C): N 119.883 119.883 122.891 -3.008 RESID 110 (C): HA 4.296 4.296 4.562 -0.266 RESID 110 (C): C 172.131 172.131 174.965 -2.834 RESID 110 (C): CA 57.858 57.858 58.412 -0.554 RESID 110 (C): CB 37.322 37.322 28.738 8.584 RESID 110 (C): H 9.070 9.070 8.684 0.386 RESID 111 (K): N 128.642 128.642 122.736 5.906 RESID 111 (K): HA 4.380 4.380 4.350 0.030 RESID 111 (K): C 172.265 172.265 176.499 -4.234 RESID 111 (K): CA 52.117 52.117 55.216 -3.099 RESID 111 (K): CB 30.980 30.980 33.320 -2.340 RESID 111 (K): H 8.095 8.095 8.129 -0.034 RESID 112 (R): N 124.700 124.700 122.197 2.503 RESID 112 (R): HA 4.252 4.252 4.271 -0.019 RESID 112 (R): C 175.240 175.240 177.819 -2.579 RESID 112 (R): CA 54.295 54.295 56.041 -1.746 RESID 112 (R): CB 28.927 28.927 31.771 -2.845 RESID 112 (R): H 8.566 8.566 8.357 0.209 RESID 113 (G): N 106.636 106.636 109.589 -2.953 RESID 113 (G): C 169.610 169.610 173.103 -3.493 RESID 113 (G): CA 44.552 44.552 46.313 -1.761 RESID 113 (G): H 9.408 9.408 8.331 1.077 RESID 114 (P): HA 4.321 4.321 4.229 0.092 RESID 114 (P): C 174.543 174.543 177.765 -3.222 RESID 114 (P): CA 62.529 62.529 64.197 -1.668 RESID 115 (R): N 114.500 114.500 115.035 -0.535 RESID 115 (R): HA 4.508 4.508 4.279 0.229 RESID 115 (R): C 174.680 174.680 177.044 -2.364 RESID 115 (R): CA 52.011 52.011 56.593 -4.582 RESID 115 (R): CB 27.143 27.143 30.243 -3.100 RESID 115 (R): H 8.067 8.067 8.171 -0.104 RESID 116 (T): N 111.716 111.716 111.514 0.202 RESID 116 (T): HA 5.198 5.198 4.556 0.642 RESID 116 (T): C 172.573 172.573 174.158 -1.585 RESID 116 (T): CA 58.712 58.712 61.656 -2.944 RESID 116 (T): CB 70.086 70.086 69.867 0.219 RESID 116 (T): H 7.643 7.643 7.450 0.193 RESID 117 (H): N 112.914 112.914 122.131 -9.217 RESID 117 (H): HA 4.868 4.868 4.724 0.144 RESID 117 (H): C 170.344 170.344 172.701 -2.357 RESID 117 (H): CA 53.291 53.291 54.708 -1.417 RESID 117 (H): CB 29.133 29.133 30.795 -1.662 RESID 117 (H): H 7.091 7.091 7.809 -0.718 RESID 118 (Y): N 123.051 123.051 118.676 4.375 RESID 118 (Y): HA 3.897 3.897 4.092 -0.195 RESID 118 (Y): C 174.446 174.446 177.418 -2.972 RESID 118 (Y): CA 58.801 58.801 59.890 -1.089 RESID 118 (Y): CB 29.959 29.959 38.598 -8.639 RESID 118 (Y): H 9.020 9.020 8.495 0.525 RESID 119 (G): N 116.885 116.885 110.212 6.673 RESID 119 (G): C 172.439 172.439 173.158 -0.719 RESID 119 (G): CA 42.599 42.599 45.099 -2.500 RESID 119 (G): H 7.999 7.999 8.700 -0.701 RESID 120 (Q): N 118.266 118.266 118.586 -0.320 RESID 120 (Q): HA 4.262 4.262 4.360 -0.098 RESID 120 (Q): C 174.995 174.995 174.912 0.083 RESID 120 (Q): CA 52.617 52.617 53.980 -1.363 RESID 120 (Q): CB 27.324 27.324 31.619 -4.295 RESID 120 (Q): H 7.003 7.003 7.642 -0.639 RESID 121 (K): N 121.222 121.222 119.830 1.392 RESID 121 (K): HA 3.809 3.809 3.988 -0.179 RESID 121 (K): C 172.702 172.702 178.414 -5.712 RESID 121 (K): CA 56.243 56.243 58.231 -1.988 RESID 121 (K): CB 29.598 29.598 32.548 -2.950 RESID 121 (K): H 8.477 8.477 8.474 0.003 RESID 122 (A): N 116.019 116.019 122.440 -6.421 RESID 122 (A): HA 3.947 3.947 3.902 0.045 RESID 122 (A): C 172.756 172.756 179.449 -6.693 RESID 122 (A): CA 52.338 52.338 54.606 -2.268 RESID 122 (A): CB 18.675 18.675 18.272 0.403 RESID 122 (A): H 7.526 7.526 7.845 -0.319 RESID 123 (I): N 101.200 101.200 111.591 -10.391 RESID 123 (I): HA 5.184 5.184 4.201 0.983 RESID 123 (I): C 172.790 172.790 174.928 -2.138 RESID 123 (I): CA 57.297 57.297 61.922 -4.625 RESID 123 (I): CB 35.425 35.425 37.420 -1.996 RESID 123 (I): H 5.794 5.794 7.572 -1.778 RESID 124 (L): N 121.554 121.554 121.072 0.482 RESID 124 (L): HA 4.597 4.597 4.250 0.347 RESID 124 (L): C 173.411 173.411 175.262 -1.851 RESID 124 (L): CA 51.686 51.686 54.542 -2.856 RESID 124 (L): CB 39.622 39.622 41.370 -1.748 RESID 124 (L): H 6.716 6.716 6.876 -0.160 RESID 125 (F): N 121.900 121.900 122.103 -0.203 RESID 125 (F): HA 5.612 5.612 5.363 0.249 RESID 125 (F): C 172.768 172.768 174.774 -2.006 RESID 125 (F): CA 54.604 54.604 56.382 -1.778 RESID 125 (F): CB 41.692 41.692 43.804 -2.112 RESID 125 (F): H 9.226 9.226 8.182 1.044 RESID 126 (L): N 125.427 125.427 121.496 3.931 RESID 126 (L): CA 48.875 48.875 52.180 -3.305 RESID 126 (L): H 9.932 9.932 9.057 0.875 RESID 127 (P): HA 5.587 5.587 4.957 0.630 RESID 127 (P): C 174.541 174.541 176.189 -1.648 RESID 127 (P): CA 58.907 58.907 62.187 -3.280 RESID 127 (P): CB 28.730 28.730 31.802 -3.072 RESID 128 (L): N 129.196 129.196 125.751 3.445 RESID 128 (L): C 175.960 175.960 174.866 1.094 RESID 128 (L): CA 49.523 49.523 51.942 -2.419 RESID 128 (L): H 9.674 9.674 8.175 1.499 RESID 129 (P): HA 4.710 4.710 4.404 0.306 RESID 129 (P): C 174.414 174.414 177.325 -2.911 RESID 129 (P): CA 60.043 60.043 62.798 -2.755 RESID 129 (P): CB 29.800 29.800 32.034 -2.234 N HA C CA CB H RESID 3 (K): 11.134 0.030 ----- -2.002 ----- 0.328 RESID 4 (P): ----- 0.171 -3.385 -1.966 -1.579 ----- RESID 5 (K): -0.077 0.110 -3.731 -2.546 -2.260 1.207 RESID 6 (L): -4.147 0.234 -1.798 -3.467 -2.662 0.427 RESID 7 (L): 0.145 0.549 -3.756 -0.600 ----- 1.557 RESID 8 (Y): -1.384 0.097 -3.293 -2.587 -2.045 -0.328 RESID 9 (C): 2.893 -0.401 -2.805 -1.773 -3.174 1.491 RESID 10 (S): -0.111 -0.489 -2.915 -1.740 -1.549 -0.096 RESID 11 (N): 0.052 -0.228 ----- -2.775 ----- -0.240 RESID 12 (G): 3.760 ----- -2.087 -3.179 ----- -0.842 RESID 13 (G): 1.550 ----- -2.038 -0.047 ----- -0.909 RESID 14 (H): -3.119 -1.000 -2.648 -0.255 -0.793 -1.197 RESID 15 (F): -0.416 0.306 -2.011 -3.426 -2.769 0.233 RESID 16 (L): 1.262 0.021 -3.843 -0.773 -1.108 0.130 RESID 17 (R): -0.449 -0.218 -3.171 -1.195 -1.240 1.257 RESID 18 (I): -4.498 -0.006 -1.174 -2.454 ----- -0.977 RESID 19 (L): -0.058 ----- ----- -1.916 ----- 1.043 RESID 20 (P): ----- -0.015 -2.773 -1.760 -2.214 ----- RESID 21 (D): -2.144 -0.017 -2.097 -4.283 -3.374 -0.784 RESID 22 (G): 0.030 ----- -0.688 -1.533 ----- 0.323 RESID 23 (T): 0.808 -0.182 -2.636 -0.404 -4.539 0.267 RESID 24 (V): -5.098 0.316 -3.100 -3.324 -0.223 -1.068 RESID 25 (D): 5.625 -0.567 -4.680 -1.717 -5.701 0.762 RESID 26 (G): -3.325 ----- -3.377 -1.807 ----- -0.338 RESID 27 (T): -2.604 0.207 -4.496 -3.271 -3.453 0.421 RESID 28 (R): 2.757 0.266 -3.202 -2.182 6.530 0.138 RESID 29 (D): 0.678 0.047 -3.957 -4.232 -3.147 0.539 RESID 30 (R): 0.991 -0.326 -2.764 -2.272 -2.037 -0.133 RESID 31 (S): -1.095 -0.089 -1.614 -1.774 -0.418 0.184 RESID 32 (D): 2.399 -0.528 -0.908 0.551 -2.351 -0.535 RESID 33 (Q): 5.489 -0.351 -1.402 -1.460 -2.996 0.243 RESID 34 (H): -0.347 0.280 -4.774 -2.293 -4.143 1.232 RESID 35 (I): -5.898 0.656 -3.145 -2.773 -2.408 -0.621 RESID 36 (Q): -0.074 0.129 -2.075 -1.965 -3.624 -0.552 RESID 37 (L): 3.161 0.308 -2.059 -2.131 -3.574 1.242 RESID 38 (Q): -1.155 -0.077 -1.487 -2.639 -1.463 0.854 RESID 39 (L): 2.963 0.501 -1.811 -1.271 -1.521 0.128 RESID 40 (S): -2.905 -0.291 -3.045 -1.981 -19.002 0.514 RESID 41 (A): -1.780 0.062 -1.878 -1.651 5.858 -0.347 RESID 42 (E): 3.081 -0.042 -2.717 -2.486 -2.623 -0.757 RESID 43 (S): -1.469 -0.176 -2.193 -2.421 -3.252 0.147 RESID 44 (V): -1.212 -0.055 -1.581 -0.283 -1.756 -0.210 RESID 45 (G): -0.821 ----- -2.502 -1.404 ----- 0.419 RESID 46 (E): -2.856 0.808 -2.014 -3.813 -0.994 -0.168 RESID 47 (V): -3.416 0.410 -1.263 -2.982 -1.350 0.766 RESID 48 (Y): -3.926 0.294 -2.779 -2.551 -1.429 -0.490 RESID 49 (I): -2.628 0.003 -4.028 -1.575 3.481 1.195 RESID 50 (K): -5.060 0.191 -1.563 -3.034 -0.660 1.165 RESID 51 (S): -0.253 -0.387 -0.740 -1.503 -3.534 0.748 RESID 52 (T): 5.413 -0.282 -2.279 -1.248 -3.657 -0.168 RESID 53 (E): 0.615 0.098 -2.666 -2.626 -1.561 -0.166 RESID 54 (T): -9.282 0.390 -1.717 -4.258 -0.676 -0.175 RESID 55 (G): 1.833 ----- -2.866 -1.138 ----- -0.614 RESID 56 (Q): -3.252 -0.380 -3.154 -0.525 -1.519 -0.248 RESID 57 (Y): -1.084 -0.789 -2.487 -4.615 0.424 0.650 RESID 58 (L): 0.194 -0.304 -3.034 -1.945 -2.909 0.698 RESID 59 (A): -1.224 0.100 -2.357 -1.679 -0.831 0.223 RESID 60 (M): -8.263 -0.068 -1.365 -2.000 -0.140 -0.625 RESID 61 (D): 2.896 -0.112 -1.709 -2.365 -2.446 0.681 RESID 62 (T): -5.415 -0.157 -3.284 -2.666 -2.036 -0.600 RESID 63 (D): 2.034 0.374 -2.692 -3.915 -2.460 0.374 RESID 64 (G): 3.681 ----- -2.843 -1.393 ----- 0.054 RESID 65 (L): 0.775 0.259 -1.352 -2.595 -2.434 1.159 RESID 66 (L): 6.282 0.228 -2.112 -1.907 -2.973 -1.165 RESID 67 (Y): 0.085 0.080 -4.037 -1.819 -1.730 0.399 RESID 68 (G): -2.818 ----- -2.943 -3.088 ----- 0.329 RESID 69 (S): 0.971 0.220 -1.377 -3.145 -2.093 0.978 RESID 70 (Q): 3.209 -0.201 -3.732 -1.391 -2.158 0.433 RESID 71 (T): -5.541 -0.036 ----- -3.737 ----- -0.098 RESID 72 (P): ----- -0.134 -2.540 -3.180 -5.241 ----- RESID 73 (N): -0.400 ----- ----- -1.833 ----- -0.318 RESID 74 (E): ----- 0.217 -1.336 -1.916 -2.053 0.188 RESID 75 (E): 0.522 -0.010 -3.487 -1.312 -3.959 0.375 RESID 76 (C): -3.094 0.700 -2.662 -3.923 -1.763 0.173 RESID 77 (L): -2.890 0.693 -1.129 -2.824 0.042 -0.562 RESID 78 (F): 0.692 -0.064 -2.859 -1.492 -2.366 1.112 RESID 79 (L): -1.562 -0.085 -3.255 -2.883 -4.061 0.602 RESID 80 (E): -0.508 0.219 -2.429 -3.970 0.001 -0.119 RESID 81 (R): 4.644 -0.080 -2.143 -1.514 4.750 0.534 RESID 82 (L): 0.761 -0.008 -2.084 -1.668 -2.362 -0.303 RESID 83 (E): -11.238 0.378 -0.972 -3.824 2.409 -1.295 RESID 84 (E): -4.257 0.083 -1.337 -1.837 -1.101 -0.574 RESID 85 (N): 1.255 -0.069 -2.161 -2.859 -2.513 -0.247 RESID 86 (H): -7.150 -0.290 -3.384 -1.962 -6.889 0.355 RESID 87 (Y): -0.216 0.264 -3.160 -2.414 -0.869 -0.121 RESID 88 (N): -0.208 0.313 -2.727 -1.979 -0.498 1.098 RESID 89 (T): -6.611 0.150 -2.932 -2.865 -0.910 -0.515 RESID 90 (Y): -2.474 0.516 -2.120 -2.133 -1.051 1.179 RESID 91 (I): -0.705 0.424 -2.557 -3.534 -4.326 0.315 RESID 92 (S): 0.264 -0.675 -1.557 -2.642 -2.199 -0.066 RESID 93 (K): 3.906 -0.193 -1.922 -1.288 -1.690 0.084 RESID 94 (K): 2.764 -0.106 -2.651 -1.678 -1.929 0.537 RESID 95 (H): -3.179 -0.180 -0.377 -3.100 -1.771 -0.244 RESID 96 (A): 2.666 -0.122 -0.255 -0.164 -2.892 -0.289 RESID 97 (E): -0.521 -0.010 -2.849 -2.347 -2.389 0.221 RESID 98 (K): -1.021 -0.033 -2.166 -3.461 -2.622 -0.698 RESID 99 (N): -2.351 -0.671 -3.842 -1.749 -2.096 0.124 RESID 100 (W): -5.897 -0.243 -3.854 -0.936 -0.179 -1.429 RESID 101 (F): 2.396 0.304 -1.235 -2.194 -1.213 -0.193 RESID 102 (V): 0.440 -0.311 -1.395 -1.421 -2.401 0.252 RESID 103 (G): 1.812 ----- -2.955 -1.164 ----- 0.798 RESID 104 (L): -0.634 0.316 -2.289 -2.641 -2.684 0.366 RESID 105 (K): -3.186 -0.017 -1.096 -2.253 ----- 0.182 RESID 106 (K): 3.176 -0.409 -2.962 -1.451 -2.543 0.324 RESID 107 (N): -1.517 0.064 -1.075 -4.576 -3.163 -0.737 RESID 108 (G): 4.624 ----- -4.962 -2.232 ----- -0.147 RESID 109 (S): -8.521 0.426 -3.347 -4.116 -1.183 -0.731 RESID 110 (C): -3.008 -0.266 -2.834 -0.554 8.584 0.386 RESID 111 (K): 5.906 0.030 -4.234 -3.099 -2.340 -0.034 RESID 112 (R): 2.503 -0.019 -2.579 -1.746 -2.845 0.209 RESID 113 (G): -2.953 ----- -3.493 -1.761 ----- 1.077 RESID 114 (P): ----- 0.092 -3.222 -1.668 ----- ----- RESID 115 (R): -0.535 0.229 -2.364 -4.582 -3.100 -0.104 RESID 116 (T): 0.202 0.642 -1.585 -2.944 0.219 0.193 RESID 117 (H): -9.217 0.144 -2.357 -1.417 -1.662 -0.718 RESID 118 (Y): 4.375 -0.195 -2.972 -1.089 -8.639 0.525 RESID 119 (G): 6.673 ----- -0.719 -2.500 ----- -0.701 RESID 120 (Q): -0.320 -0.098 0.083 -1.363 -4.295 -0.639 RESID 121 (K): 1.392 -0.179 -5.712 -1.988 -2.950 0.003 RESID 122 (A): -6.421 0.045 -6.693 -2.268 0.403 -0.319 RESID 123 (I): -10.391 0.983 -2.138 -4.625 -1.996 -1.778 RESID 124 (L): 0.482 0.347 -1.851 -2.856 -1.748 -0.160 RESID 125 (F): -0.203 0.249 -2.006 -1.778 -2.112 1.044 RESID 126 (L): 3.931 ----- ----- -3.305 ----- 0.875 RESID 127 (P): ----- 0.630 -1.648 -3.280 -3.072 ----- RESID 128 (L): 3.445 ----- 1.094 -2.419 ----- 1.499 RESID 129 (P): ----- 0.306 -2.911 -2.755 -2.234 ----- DATA CS_STAT_INFO N RMS: 3.757 ppm Count: 121 Average Difference: 0.545 +/- 3.733 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 133 Average Difference: -0.041 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 2.727 ppm Count: 122 Average Difference: 2.481 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 2.529 ppm Count: 128 Average Difference: 2.283 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 3.464 ppm Count: 104 Average Difference: 1.979 +/- 2.857 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 122 Average Difference: -0.097 +/- 0.680 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.048 -1.048 RESID 2 (K): HA 4.270 4.270 4.395 -0.125 RESID 2 (K): C 174.300 174.300 176.788 -2.488 RESID 2 (K): CA 51.913 51.913 57.394 -5.481 RESID 2 (K): H 7.955 7.955 8.216 -0.261 RESID 3 (K): N 131.140 131.140 120.437 10.703 RESID 3 (K): HA 4.600 4.600 4.632 -0.032 RESID 3 (K): CA 51.900 51.900 53.740 -1.840 RESID 3 (K): H 8.060 8.060 7.730 0.330 RESID 4 (P): HA 4.716 4.716 4.450 0.266 RESID 4 (P): C 172.359 172.359 175.837 -3.478 RESID 4 (P): CA 60.687 60.687 62.871 -2.184 RESID 4 (P): CB 30.627 30.627 32.046 -1.419 RESID 5 (K): N 119.100 119.100 119.610 -0.510 RESID 5 (K): HA 5.062 5.062 5.082 -0.020 RESID 5 (K): C 171.776 171.776 175.895 -4.119 RESID 5 (K): CA 51.445 51.445 54.131 -2.686 RESID 5 (K): CB 34.945 34.945 36.848 -1.903 RESID 5 (K): H 9.357 9.357 7.977 1.380 RESID 6 (L): N 117.400 117.400 122.997 -5.597 RESID 6 (L): HA 4.984 4.984 4.699 0.285 RESID 6 (L): C 174.676 174.676 176.349 -1.673 RESID 6 (L): CA 50.259 50.259 53.922 -3.663 RESID 6 (L): CB 41.472 41.472 43.923 -2.451 RESID 6 (L): H 8.944 8.944 8.828 0.116 RESID 7 (L): N 125.000 125.000 124.355 0.645 RESID 7 (L): HA 5.083 5.083 4.629 0.454 RESID 7 (L): C 172.290 172.290 175.650 -3.360 RESID 7 (L): CA 53.596 53.596 54.095 -0.499 RESID 7 (L): H 10.297 10.297 8.710 1.587 RESID 8 (Y): N 125.000 125.000 126.997 -1.997 RESID 8 (Y): HA 4.592 4.592 4.801 -0.209 RESID 8 (Y): C 171.270 171.270 175.087 -3.817 RESID 8 (Y): CA 54.761 54.761 56.845 -2.084 RESID 8 (Y): CB 37.988 37.988 39.570 -1.582 RESID 8 (Y): H 8.483 8.483 8.322 0.161 RESID 9 (C): N 130.104 130.104 128.411 1.693 RESID 9 (C): HA 4.163 4.163 4.155 0.008 RESID 9 (C): C 172.619 172.619 175.358 -2.739 RESID 9 (C): CA 55.588 55.588 58.188 -2.599 RESID 9 (C): CB 26.864 26.864 29.691 -2.827 RESID 9 (C): H 9.235 9.235 8.035 1.200 RESID 10 (S): N 122.600 122.600 123.140 -0.540 RESID 10 (S): HA 3.920 3.920 4.169 -0.249 RESID 10 (S): C 172.210 172.210 175.355 -3.145 RESID 10 (S): CA 57.853 57.853 60.128 -2.275 RESID 10 (S): CB 61.820 61.820 63.097 -1.277 RESID 10 (S): H 8.173 8.173 8.237 -0.064 RESID 11 (N): N 119.550 119.550 119.444 0.106 RESID 11 (N): HA 4.360 4.360 4.521 -0.161 RESID 11 (N): CA 52.430 52.430 55.217 -2.787 RESID 11 (N): H 7.450 7.450 7.820 -0.370 RESID 12 (G): N 109.300 109.300 104.351 4.949 RESID 12 (G): C 171.806 171.806 174.612 -2.806 RESID 12 (G): CA 41.915 41.915 44.958 -3.043 RESID 12 (G): H 7.096 7.096 7.604 -0.508 RESID 13 (G): N 109.300 109.300 108.386 0.914 RESID 13 (G): C 170.445 170.445 172.716 -2.271 RESID 13 (G): CA 44.272 44.272 44.399 -0.127 RESID 13 (G): H 7.096 7.096 7.453 -0.357 RESID 14 (H): N 113.600 113.600 116.422 -2.822 RESID 14 (H): HA 4.104 4.104 5.132 -1.028 RESID 14 (H): C 171.281 171.281 173.896 -2.615 RESID 14 (H): CA 54.319 54.319 54.486 -0.167 RESID 14 (H): CB 31.792 31.792 32.649 -0.857 RESID 14 (H): H 6.302 6.302 7.229 -0.927 RESID 15 (F): N 120.700 120.700 120.563 0.137 RESID 15 (F): HA 5.390 5.390 5.211 0.179 RESID 15 (F): C 173.938 173.938 176.129 -2.191 RESID 15 (F): CA 54.273 54.273 57.403 -3.130 RESID 15 (F): CB 37.632 37.632 40.223 -2.591 RESID 15 (F): H 9.298 9.298 9.018 0.280 RESID 16 (L): N 124.700 124.700 124.971 -0.271 RESID 16 (L): HA 4.394 4.394 4.374 0.020 RESID 16 (L): C 171.758 171.758 175.596 -3.838 RESID 16 (L): CA 54.440 54.440 55.160 -0.720 RESID 16 (L): CB 41.301 41.301 42.101 -0.800 RESID 16 (L): H 8.480 8.480 8.474 0.006 RESID 17 (R): N 126.971 126.971 127.569 -0.598 RESID 17 (R): HA 4.715 4.715 4.733 -0.018 RESID 17 (R): C 171.302 171.302 174.546 -3.244 RESID 17 (R): CA 53.301 53.301 54.551 -1.250 RESID 17 (R): CB 32.620 32.620 33.703 -1.083 RESID 17 (R): H 9.339 9.339 7.956 1.383 RESID 18 (I): N 120.966 120.966 125.028 -4.062 RESID 18 (I): HA 4.563 4.563 4.346 0.217 RESID 18 (I): C 173.747 173.747 174.796 -1.049 RESID 18 (I): CA 57.903 57.903 60.407 -2.504 RESID 18 (I): H 6.989 6.989 7.928 -0.939 RESID 19 (L): N 128.097 128.097 128.034 0.063 RESID 19 (L): CA 51.419 51.419 53.492 -2.073 RESID 19 (L): H 8.940 8.940 8.007 0.933 RESID 20 (P): HA 4.319 4.319 4.307 0.012 RESID 20 (P): C 173.966 173.966 176.926 -2.960 RESID 20 (P): CA 62.710 62.710 64.692 -1.982 RESID 20 (P): CB 29.518 29.518 31.737 -2.219 RESID 21 (D): N 114.000 114.000 115.800 -1.800 RESID 21 (D): HA 4.513 4.513 4.492 0.021 RESID 21 (D): C 174.570 174.570 176.803 -2.233 RESID 21 (D): CA 51.361 51.361 54.736 -3.375 RESID 21 (D): CB 37.419 37.419 40.704 -3.285 RESID 21 (D): H 7.415 7.415 8.400 -0.985 RESID 22 (G): N 109.100 109.100 109.629 -0.529 RESID 22 (G): C 172.565 172.565 173.366 -0.801 RESID 22 (G): CA 43.166 43.166 44.630 -1.464 RESID 22 (G): H 8.404 8.404 7.819 0.585 RESID 23 (T): N 116.800 116.800 116.394 0.406 RESID 23 (T): HA 4.489 4.489 4.628 -0.139 RESID 23 (T): C 170.170 170.170 173.024 -2.854 RESID 23 (T): CA 61.304 61.304 61.774 -0.470 RESID 23 (T): CB 67.455 67.455 71.568 -4.113 RESID 23 (T): H 7.894 7.894 7.618 0.276 RESID 24 (V): N 123.100 123.100 129.122 -6.022 RESID 24 (V): HA 5.084 5.084 4.845 0.239 RESID 24 (V): C 171.629 171.629 174.594 -2.965 RESID 24 (V): CA 58.203 58.203 61.737 -3.534 RESID 24 (V): CB 31.847 31.847 31.835 0.012 RESID 24 (V): H 7.792 7.792 8.442 -0.650 RESID 25 (D): N 131.200 131.200 125.148 6.052 RESID 25 (D): HA 4.313 4.313 4.783 -0.470 RESID 25 (D): C 170.281 170.281 175.043 -4.762 RESID 25 (D): CA 50.847 50.847 52.611 -1.764 RESID 25 (D): CB 38.730 38.730 44.614 -5.884 RESID 25 (D): H 8.906 8.906 8.374 0.532 RESID 26 (G): N 102.500 102.500 106.719 -4.219 RESID 26 (G): C 169.975 169.975 173.052 -3.077 RESID 26 (G): CA 42.057 42.057 44.583 -2.526 RESID 26 (G): H 7.891 7.891 8.512 -0.621 RESID 27 (T): N 112.700 112.700 116.301 -3.601 RESID 27 (T): HA 5.189 5.189 4.993 0.196 RESID 27 (T): C 170.554 170.554 175.490 -4.936 RESID 27 (T): CA 56.740 56.740 59.538 -2.797 RESID 27 (T): CB 67.326 67.326 70.918 -3.592 RESID 27 (T): H 8.529 8.529 8.144 0.385 RESID 28 (R): N 127.500 127.500 125.836 1.664 RESID 28 (R): HA 4.691 4.691 4.280 0.411 RESID 28 (R): C 173.450 173.450 176.472 -3.022 RESID 28 (R): CA 54.938 54.938 57.104 -2.166 RESID 28 (R): CB 37.260 37.260 30.594 6.666 RESID 28 (R): H 8.993 8.993 8.790 0.203 RESID 29 (D): N 121.000 121.000 120.886 0.114 RESID 29 (D): HA 4.661 4.661 4.679 -0.018 RESID 29 (D): C 172.275 172.275 175.917 -3.642 RESID 29 (D): CA 50.779 50.779 54.818 -4.039 RESID 29 (D): CB 38.511 38.511 42.033 -3.522 RESID 29 (D): H 8.323 8.323 7.718 0.605 RESID 30 (R): N 126.100 126.100 124.113 1.987 RESID 30 (R): HA 3.592 3.592 3.993 -0.401 RESID 30 (R): C 173.454 173.454 176.868 -3.414 RESID 30 (R): CA 54.924 54.924 56.892 -1.968 RESID 30 (R): CB 28.367 28.367 31.018 -2.651 RESID 30 (R): H 8.342 8.342 8.568 -0.226 RESID 31 (S): N 113.600 113.600 115.286 -1.686 RESID 31 (S): HA 4.397 4.397 4.489 -0.092 RESID 31 (S): C 171.758 171.758 173.555 -1.797 RESID 31 (S): CA 55.918 55.918 58.135 -2.217 RESID 31 (S): CB 61.807 61.807 62.234 -0.427 RESID 31 (S): H 8.379 8.379 8.022 0.357 RESID 32 (D): N 125.000 125.000 123.035 1.965 RESID 32 (D): HA 4.276 4.276 4.748 -0.472 RESID 32 (D): C 174.497 174.497 175.294 -0.797 RESID 32 (D): CA 53.116 53.116 52.781 0.335 RESID 32 (D): CB 41.585 41.585 43.558 -1.973 RESID 32 (D): H 7.105 7.105 7.760 -0.655 RESID 33 (Q): N 124.700 124.700 119.200 5.500 RESID 33 (Q): HA 4.061 4.061 4.396 -0.335 RESID 33 (Q): C 174.900 174.900 176.274 -1.374 RESID 33 (Q): CA 55.127 55.127 56.501 -1.373 RESID 33 (Q): CB 26.601 26.601 29.470 -2.869 RESID 33 (Q): H 8.775 8.775 8.554 0.221 RESID 34 (H): N 116.700 116.700 116.493 0.207 RESID 34 (H): HA 4.885 4.885 4.587 0.298 RESID 34 (H): C 172.307 172.307 177.090 -4.783 RESID 34 (H): CA 55.739 55.739 58.070 -2.331 RESID 34 (H): CB 26.065 26.065 30.303 -4.238 RESID 34 (H): H 9.681 9.681 8.410 1.271 RESID 35 (I): N 108.600 108.600 115.800 -7.200 RESID 35 (I): HA 5.114 5.114 4.295 0.819 RESID 35 (I): C 172.249 172.249 175.708 -3.459 RESID 35 (I): CA 58.395 58.395 62.140 -3.745 RESID 35 (I): CB 35.989 35.989 38.382 -2.393 RESID 35 (I): H 6.711 6.711 7.499 -0.788 RESID 36 (Q): N 120.018 120.018 119.409 0.609 RESID 36 (Q): HA 4.261 4.261 4.150 0.111 RESID 36 (Q): C 172.952 172.952 174.856 -1.904 RESID 36 (Q): CA 55.111 55.111 56.743 -1.632 RESID 36 (Q): CB 25.190 25.190 28.570 -3.380 RESID 36 (Q): H 7.178 7.178 7.644 -0.466 RESID 37 (L): N 127.600 127.600 124.996 2.604 RESID 37 (L): HA 5.315 5.315 4.915 0.400 RESID 37 (L): C 172.877 172.877 175.214 -2.337 RESID 37 (L): CA 51.329 51.329 53.400 -2.071 RESID 37 (L): CB 42.165 42.165 44.874 -2.709 RESID 37 (L): H 9.110 9.110 7.895 1.215 RESID 38 (Q): N 120.583 120.583 122.799 -2.216 RESID 38 (Q): HA 4.623 4.623 4.597 0.026 RESID 38 (Q): C 172.676 172.676 174.238 -1.562 RESID 38 (Q): CA 51.810 51.810 54.659 -2.849 RESID 38 (Q): CB 29.259 29.259 29.752 -0.493 RESID 38 (Q): H 9.556 9.556 8.536 1.020 RESID 39 (L): N 131.700 131.700 128.889 2.811 RESID 39 (L): HA 5.506 5.506 5.143 0.363 RESID 39 (L): C 174.601 174.601 176.419 -1.818 RESID 39 (L): CA 53.062 53.062 54.136 -1.073 RESID 39 (L): CB 40.765 40.765 43.357 -2.592 RESID 39 (L): H 8.926 8.926 8.629 0.297 RESID 40 (S): N 115.900 115.900 118.117 -2.217 RESID 40 (S): HA 4.676 4.676 5.029 -0.353 RESID 40 (S): C 170.046 170.046 173.472 -3.426 RESID 40 (S): CA 54.925 54.925 57.010 -2.085 RESID 40 (S): CB 46.694 46.694 65.913 -19.219 RESID 40 (S): H 8.569 8.569 8.088 0.481 RESID 41 (A): N 125.900 125.900 128.164 -2.264 RESID 41 (A): HA 5.016 5.016 4.946 0.070 RESID 41 (A): C 175.352 175.352 177.288 -1.936 RESID 41 (A): CA 49.309 49.309 51.058 -1.749 RESID 41 (A): CB 27.376 27.376 20.251 7.125 RESID 41 (A): H 8.357 8.357 8.770 -0.413 RESID 42 (E): N 125.400 125.400 122.973 2.427 RESID 42 (E): HA 4.444 4.444 4.451 -0.007 RESID 42 (E): C 174.014 174.014 176.902 -2.888 RESID 42 (E): CA 54.611 54.611 57.328 -2.717 RESID 42 (E): CB 28.181 28.181 30.413 -2.232 RESID 42 (E): H 8.485 8.485 9.208 -0.723 RESID 43 (S): N 113.900 113.900 115.719 -1.819 RESID 43 (S): HA 4.516 4.516 4.745 -0.229 RESID 43 (S): C 171.119 171.119 173.873 -2.754 RESID 43 (S): CA 55.014 55.014 57.860 -2.846 RESID 43 (S): CB 61.687 61.687 64.783 -3.096 RESID 43 (S): H 8.020 8.020 8.045 -0.025 RESID 44 (V): N 121.100 121.100 122.084 -0.984 RESID 44 (V): HA 3.868 3.868 3.957 -0.089 RESID 44 (V): C 175.533 175.533 176.901 -1.368 RESID 44 (V): CA 62.838 62.838 63.017 -0.179 RESID 44 (V): CB 28.991 28.991 30.740 -1.749 RESID 44 (V): H 8.113 8.113 8.379 -0.266 RESID 45 (G): N 115.545 115.545 116.231 -0.686 RESID 45 (G): C 170.948 170.948 173.391 -2.443 RESID 45 (G): CA 43.553 43.553 44.905 -1.352 RESID 45 (G): H 8.807 8.807 8.343 0.464 RESID 46 (E): N 121.200 121.200 124.187 -2.987 RESID 46 (E): HA 5.442 5.442 4.975 0.467 RESID 46 (E): C 173.583 173.583 175.814 -2.231 RESID 46 (E): CA 52.751 52.751 56.469 -3.718 RESID 46 (E): CB 29.432 29.432 30.723 -1.291 RESID 46 (E): H 7.985 7.985 8.161 -0.176 RESID 47 (V): N 116.400 116.400 118.539 -2.139 RESID 47 (V): HA 5.505 5.505 4.900 0.605 RESID 47 (V): C 172.960 172.960 174.194 -1.234 RESID 47 (V): CA 56.846 56.846 60.114 -3.268 RESID 47 (V): CB 33.714 33.714 35.079 -1.365 RESID 47 (V): H 9.560 9.560 8.971 0.589 RESID 48 (Y): N 117.400 117.400 121.009 -3.609 RESID 48 (Y): HA 5.290 5.290 5.047 0.243 RESID 48 (Y): C 173.423 173.423 175.659 -2.236 RESID 48 (Y): CA 54.331 54.331 56.585 -2.254 RESID 48 (Y): CB 39.296 39.296 40.072 -0.776 RESID 48 (Y): H 8.415 8.415 8.384 0.031 RESID 49 (I): N 123.100 123.100 126.200 -3.100 RESID 49 (I): HA 4.341 4.341 4.173 0.168 RESID 49 (I): C 170.853 170.853 174.474 -3.621 RESID 49 (I): CA 59.573 59.573 61.332 -1.759 RESID 49 (I): CB 40.504 40.504 37.281 3.223 RESID 49 (I): H 10.532 10.532 9.122 1.410 RESID 50 (K): N 122.800 122.800 128.300 -5.500 RESID 50 (K): HA 4.991 4.991 5.039 -0.048 RESID 50 (K): C 173.759 173.759 175.271 -1.512 RESID 50 (K): CA 51.179 51.179 53.603 -2.424 RESID 50 (K): CB 34.816 34.816 36.334 -1.518 RESID 50 (K): H 9.111 9.111 7.992 1.119 RESID 51 (S): N 117.579 117.579 117.517 0.062 RESID 51 (S): HA 4.666 4.666 4.800 -0.134 RESID 51 (S): C 175.084 175.084 175.841 -0.757 RESID 51 (S): CA 55.043 55.043 56.852 -1.809 RESID 51 (S): CB 61.065 61.065 64.350 -3.284 RESID 51 (S): H 8.920 8.920 8.339 0.581 RESID 52 (T): N 123.200 123.200 118.042 5.158 RESID 52 (T): HA 3.996 3.996 4.284 -0.288 RESID 52 (T): C 173.566 173.566 175.943 -2.377 RESID 52 (T): CA 62.792 62.792 64.176 -1.384 RESID 52 (T): CB 65.611 65.611 69.206 -3.595 RESID 52 (T): H 8.342 8.342 8.602 -0.260 RESID 53 (E): N 122.000 122.000 121.405 0.595 RESID 53 (E): HA 4.311 4.311 4.253 0.058 RESID 53 (E): C 175.327 175.327 178.049 -2.722 RESID 53 (E): CA 55.889 55.889 58.429 -2.540 RESID 53 (E): CB 28.359 28.359 29.969 -1.610 RESID 53 (E): H 8.312 8.312 8.222 0.090 RESID 54 (T): N 103.100 103.100 112.853 -9.753 RESID 54 (T): HA 4.681 4.681 4.339 0.342 RESID 54 (T): C 173.942 173.942 175.807 -1.865 RESID 54 (T): CA 58.555 58.555 62.241 -3.686 RESID 54 (T): CB 69.030 69.030 69.529 -0.499 RESID 54 (T): H 7.724 7.724 7.815 -0.091 RESID 55 (G): N 110.700 110.700 109.139 1.561 RESID 55 (G): C 170.694 170.694 173.756 -3.062 RESID 55 (G): CA 43.594 43.594 44.855 -1.261 RESID 55 (G): H 7.643 7.643 8.389 -0.746 RESID 56 (Q): N 115.000 115.000 118.225 -3.225 RESID 56 (Q): HA 4.311 4.311 4.697 -0.386 RESID 56 (Q): C 172.141 172.141 175.323 -3.182 RESID 56 (Q): CA 53.898 53.898 54.465 -0.567 RESID 56 (Q): CB 30.456 30.456 31.958 -1.502 RESID 56 (Q): H 7.281 7.281 7.634 -0.353 RESID 57 (Y): N 119.400 119.400 120.421 -1.021 RESID 57 (Y): HA 4.128 4.128 4.960 -0.832 RESID 57 (Y): C 173.320 173.320 175.955 -2.635 RESID 57 (Y): CA 53.356 53.356 57.964 -4.608 RESID 57 (Y): CB 40.466 40.466 39.888 0.578 RESID 57 (Y): H 9.254 9.254 8.922 0.332 RESID 58 (L): N 123.600 123.600 124.260 -0.660 RESID 58 (L): HA 4.128 4.128 4.415 -0.287 RESID 58 (L): C 172.320 172.320 175.363 -3.043 RESID 58 (L): CA 53.256 53.256 55.278 -2.022 RESID 58 (L): CB 40.466 40.466 43.180 -2.714 RESID 58 (L): H 9.126 9.126 8.779 0.347 RESID 59 (A): N 126.947 126.947 127.451 -0.504 RESID 59 (A): HA 5.124 5.124 5.004 0.120 RESID 59 (A): C 172.722 172.722 174.936 -2.214 RESID 59 (A): CA 48.450 48.450 50.128 -1.678 RESID 59 (A): CB 21.261 21.261 22.452 -1.191 RESID 59 (A): H 8.656 8.656 8.137 0.519 RESID 60 (M): N 116.602 116.602 121.461 -4.859 RESID 60 (M): HA 5.527 5.527 5.694 -0.167 RESID 60 (M): C 173.753 173.753 174.892 -1.139 RESID 60 (M): CA 52.251 52.251 54.439 -2.188 RESID 60 (M): CB 35.046 35.046 36.062 -1.016 RESID 60 (M): H 7.521 7.521 8.112 -0.591 RESID 61 (D): N 128.445 128.445 125.251 3.194 RESID 61 (D): HA 5.046 5.046 5.371 -0.325 RESID 61 (D): C 175.800 175.800 177.599 -1.799 RESID 61 (D): CA 51.480 51.480 53.136 -1.656 RESID 61 (D): CB 39.346 39.346 41.921 -2.575 RESID 61 (D): H 9.159 9.159 8.198 0.961 RESID 62 (T): N 107.806 107.806 112.391 -4.585 RESID 62 (T): HA 4.134 4.134 4.217 -0.083 RESID 62 (T): C 172.355 172.355 175.911 -3.556 RESID 62 (T): CA 62.626 62.626 65.569 -2.943 RESID 62 (T): CB 66.955 66.955 69.068 -2.113 RESID 62 (T): H 7.972 7.972 8.611 -0.639 RESID 63 (D): N 119.831 119.831 118.041 1.790 RESID 63 (D): HA 4.964 4.964 4.600 0.364 RESID 63 (D): C 174.438 174.438 175.883 -1.445 RESID 63 (D): CA 51.865 51.865 55.687 -3.822 RESID 63 (D): CB 39.182 39.182 41.556 -2.374 RESID 63 (D): H 8.333 8.333 7.933 0.400 RESID 64 (G): N 109.142 109.142 106.130 3.012 RESID 64 (G): C 171.248 171.248 172.671 -1.423 RESID 64 (G): CA 42.923 42.923 44.511 -1.588 RESID 64 (G): H 8.264 8.264 7.680 0.584 RESID 65 (L): N 123.137 123.137 120.538 2.599 RESID 65 (L): HA 4.529 4.529 4.610 -0.081 RESID 65 (L): C 174.507 174.507 175.997 -1.490 RESID 65 (L): CA 52.224 52.224 53.033 -0.809 RESID 65 (L): CB 40.557 40.557 45.940 -5.383 RESID 65 (L): H 8.636 8.636 7.400 1.236 RESID 66 (L): N 124.493 124.493 122.066 2.427 RESID 66 (L): HA 5.714 5.714 5.346 0.368 RESID 66 (L): C 174.070 174.070 176.653 -2.583 RESID 66 (L): CA 51.635 51.635 54.075 -2.440 RESID 66 (L): CB 40.474 40.474 42.268 -1.794 RESID 66 (L): H 7.431 7.431 8.902 -1.471 RESID 67 (Y): N 120.360 120.360 121.834 -1.474 RESID 67 (Y): HA 5.023 5.023 4.850 0.173 RESID 67 (Y): C 169.640 169.640 173.800 -4.160 RESID 67 (Y): CA 54.076 54.076 55.916 -1.840 RESID 67 (Y): CB 38.903 38.903 40.264 -1.361 RESID 67 (Y): H 9.237 9.237 8.126 1.111 RESID 68 (G): N 105.646 105.646 107.941 -2.295 RESID 68 (G): C 170.551 170.551 173.344 -2.793 RESID 68 (G): CA 41.569 41.569 44.344 -2.776 RESID 68 (G): H 8.928 8.928 8.496 0.432 RESID 69 (S): N 120.100 120.100 119.362 0.738 RESID 69 (S): HA 4.966 4.966 4.859 0.107 RESID 69 (S): C 174.219 174.219 175.273 -1.054 RESID 69 (S): CA 53.737 53.737 56.666 -2.929 RESID 69 (S): CB 63.042 63.042 64.820 -1.778 RESID 69 (S): H 9.608 9.608 8.586 1.022 RESID 70 (Q): N 127.339 127.339 124.047 3.292 RESID 70 (Q): HA 4.286 4.286 4.431 -0.145 RESID 70 (Q): C 173.241 173.241 177.007 -3.766 RESID 70 (Q): CA 56.139 56.139 57.727 -1.588 RESID 70 (Q): CB 27.092 27.092 29.228 -2.136 RESID 70 (Q): H 9.343 9.343 8.869 0.474 RESID 71 (T): N 108.100 108.100 112.707 -4.607 RESID 71 (T): HA 4.780 4.780 4.798 -0.018 RESID 71 (T): CA 55.203 55.203 58.904 -3.701 RESID 71 (T): H 7.532 7.532 7.884 -0.352 RESID 72 (P): HA 4.173 4.173 4.224 -0.051 RESID 72 (P): C 172.920 172.920 175.399 -2.479 RESID 72 (P): CA 60.050 60.050 62.375 -2.325 RESID 72 (P): CB 26.678 26.678 31.508 -4.830 RESID 73 (N): N 119.200 119.200 123.054 -3.854 RESID 73 (N): CA 49.994 49.994 51.026 -1.032 RESID 73 (N): H 7.321 7.321 7.809 -0.488 RESID 74 (E): HA 4.130 4.130 3.930 0.200 RESID 74 (E): C 176.352 176.352 177.647 -1.295 RESID 74 (E): CA 57.131 57.131 59.211 -2.080 RESID 74 (E): CB 27.005 27.005 29.028 -2.023 RESID 74 (E): H 9.030 9.030 8.853 0.177 RESID 75 (E): N 119.200 119.200 118.701 0.499 RESID 75 (E): HA 4.206 4.206 4.186 0.020 RESID 75 (E): C 173.866 173.866 177.118 -3.252 RESID 75 (E): CA 56.343 56.343 57.627 -1.284 RESID 75 (E): CB 26.028 26.028 29.820 -3.792 RESID 75 (E): H 8.574 8.574 8.000 0.574 RESID 76 (C): N 113.800 113.800 116.939 -3.139 RESID 76 (C): HA 5.426 5.426 4.613 0.813 RESID 76 (C): C 170.849 170.849 173.374 -2.525 RESID 76 (C): CA 55.635 55.635 59.079 -3.444 RESID 76 (C): CB 26.036 26.036 27.631 -1.595 RESID 76 (C): H 7.727 7.727 7.547 0.180 RESID 77 (L): N 118.069 118.069 121.230 -3.161 RESID 77 (L): HA 4.555 4.555 3.892 0.663 RESID 77 (L): C 173.882 173.882 175.024 -1.142 RESID 77 (L): CA 51.793 51.793 54.493 -2.700 RESID 77 (L): CB 42.123 42.123 42.141 -0.017 RESID 77 (L): H 6.241 6.241 6.804 -0.563 RESID 78 (F): N 122.377 122.377 121.512 0.865 RESID 78 (F): HA 5.169 5.169 5.352 -0.183 RESID 78 (F): C 171.853 171.853 174.683 -2.830 RESID 78 (F): CA 54.917 54.917 56.244 -1.327 RESID 78 (F): CB 40.597 40.597 43.256 -2.659 RESID 78 (F): H 9.067 9.067 8.053 1.014 RESID 79 (L): N 122.126 122.126 122.003 0.123 RESID 79 (L): HA 4.686 4.686 4.860 -0.174 RESID 79 (L): C 173.055 173.055 176.176 -3.121 RESID 79 (L): CA 51.232 51.232 53.998 -2.766 RESID 79 (L): CB 38.511 38.511 43.174 -4.663 RESID 79 (L): H 9.958 9.958 9.256 0.702 RESID 80 (E): N 126.300 126.300 126.173 0.127 RESID 80 (E): HA 4.832 4.832 4.638 0.194 RESID 80 (E): C 173.355 173.355 175.686 -2.331 RESID 80 (E): CA 52.558 52.558 56.124 -3.566 RESID 80 (E): CB 30.892 30.892 31.055 -0.163 RESID 80 (E): H 8.347 8.347 8.659 -0.312 RESID 81 (R): N 129.522 129.522 124.199 5.323 RESID 81 (R): HA 4.659 4.659 4.674 -0.015 RESID 81 (R): C 172.258 172.258 174.529 -2.271 RESID 81 (R): CA 52.288 52.288 53.853 -1.565 RESID 81 (R): CB 38.588 38.588 33.528 5.060 RESID 81 (R): H 8.840 8.840 8.527 0.313 RESID 82 (L): N 125.700 125.700 123.895 1.805 RESID 82 (L): HA 4.875 4.875 4.998 -0.123 RESID 82 (L): C 174.567 174.567 176.194 -1.627 RESID 82 (L): CA 52.631 52.631 53.751 -1.120 RESID 82 (L): CB 40.304 40.304 42.691 -2.387 RESID 82 (L): H 8.347 8.347 8.704 -0.357 RESID 83 (E): N 116.100 116.100 126.945 -10.845 RESID 83 (E): HA 4.974 4.974 4.526 0.448 RESID 83 (E): C 174.885 174.885 176.031 -1.146 RESID 83 (E): CA 51.723 51.723 56.058 -4.335 RESID 83 (E): CB 33.703 33.703 31.023 2.680 RESID 83 (E): H 7.204 7.204 8.306 -1.102 RESID 84 (E): N 120.300 120.300 123.711 -3.411 RESID 84 (E): HA 4.112 4.112 4.027 0.085 RESID 84 (E): C 174.261 174.261 175.696 -1.435 RESID 84 (E): CA 55.553 55.553 57.444 -1.891 RESID 84 (E): CB 27.117 27.117 28.217 -1.100 RESID 84 (E): H 8.626 8.626 9.189 -0.563 RESID 85 (N): N 114.800 114.800 113.690 1.110 RESID 85 (N): HA 4.343 4.343 4.390 -0.047 RESID 85 (N): C 172.203 172.203 174.273 -2.070 RESID 85 (N): CA 51.788 51.788 54.652 -2.864 RESID 85 (N): CB 35.301 35.301 37.816 -2.515 RESID 85 (N): H 8.429 8.429 8.659 -0.230 RESID 86 (H): N 108.737 108.737 115.607 -6.870 RESID 86 (H): HA 4.260 4.260 4.520 -0.260 RESID 86 (H): C 171.039 171.039 174.450 -3.411 RESID 86 (H): CA 55.255 55.255 57.175 -1.920 RESID 86 (H): CB 24.858 24.858 31.762 -6.904 RESID 86 (H): H 8.081 8.081 7.733 0.348 RESID 87 (Y): N 117.738 117.738 118.197 -0.459 RESID 87 (Y): HA 4.836 4.836 4.804 0.032 RESID 87 (Y): C 171.983 171.983 175.272 -3.289 RESID 87 (Y): CA 56.163 56.163 58.430 -2.267 RESID 87 (Y): CB 38.643 38.643 39.313 -0.670 RESID 87 (Y): H 7.632 7.632 7.714 -0.082 RESID 88 (N): N 118.891 118.891 118.777 0.114 RESID 88 (N): HA 5.837 5.837 5.542 0.295 RESID 88 (N): C 172.471 172.471 174.970 -2.499 RESID 88 (N): CA 50.063 50.063 52.344 -2.281 RESID 88 (N): CB 40.242 40.242 40.672 -0.430 RESID 88 (N): H 9.840 9.840 8.661 1.179 RESID 89 (T): N 108.521 108.521 114.113 -5.592 RESID 89 (T): HA 5.127 5.127 4.984 0.143 RESID 89 (T): C 170.548 170.548 173.318 -2.770 RESID 89 (T): CA 57.357 57.357 60.446 -3.089 RESID 89 (T): CB 70.868 70.868 72.023 -1.155 RESID 89 (T): H 8.380 8.380 8.622 -0.242 RESID 90 (Y): N 119.000 119.000 124.023 -5.023 RESID 90 (Y): HA 5.472 5.472 5.379 0.093 RESID 90 (Y): C 172.442 172.442 175.122 -2.680 RESID 90 (Y): CA 55.106 55.106 56.712 -1.606 RESID 90 (Y): CB 39.047 39.047 40.511 -1.464 RESID 90 (Y): H 10.247 10.247 9.154 1.093 RESID 91 (I): N 122.546 122.546 122.486 0.060 RESID 91 (I): HA 4.673 4.673 4.474 0.199 RESID 91 (I): C 172.924 172.924 175.606 -2.682 RESID 91 (I): CA 56.346 56.346 59.902 -3.556 RESID 91 (I): CB 36.627 36.627 41.172 -4.545 RESID 91 (I): H 8.781 8.781 8.661 0.120 RESID 92 (S): N 120.200 120.200 120.821 -0.621 RESID 92 (S): HA 4.016 4.016 4.569 -0.553 RESID 92 (S): C 172.863 172.863 174.301 -1.438 RESID 92 (S): CA 55.781 55.781 58.719 -2.938 RESID 92 (S): CB 62.382 62.382 64.176 -1.794 RESID 92 (S): H 8.191 8.191 8.217 -0.026 RESID 93 (K): N 130.618 130.618 126.920 3.698 RESID 93 (K): HA 3.779 3.779 3.954 -0.175 RESID 93 (K): C 176.938 176.938 178.745 -1.807 RESID 93 (K): CA 57.942 57.942 59.329 -1.387 RESID 93 (K): CB 30.889 30.889 32.648 -1.760 RESID 93 (K): H 7.993 7.993 8.020 -0.027 RESID 94 (K): N 120.044 120.044 117.292 2.752 RESID 94 (K): HA 3.851 3.851 3.993 -0.142 RESID 94 (K): C 174.491 174.491 178.022 -3.531 RESID 94 (K): CA 55.868 55.868 57.781 -1.913 RESID 94 (K): CB 30.329 30.329 32.513 -2.184 RESID 94 (K): H 8.616 8.616 8.119 0.497 RESID 95 (H): N 114.486 114.486 118.040 -3.554 RESID 95 (H): HA 4.604 4.604 4.518 0.086 RESID 95 (H): C 173.734 173.734 173.575 0.159 RESID 95 (H): CA 51.180 51.180 54.800 -3.619 RESID 95 (H): CB 26.844 26.844 28.174 -1.330 RESID 95 (H): H 7.249 7.249 7.680 -0.431 RESID 96 (A): N 125.204 125.204 123.401 1.803 RESID 96 (A): HA 4.131 4.131 4.251 -0.120 RESID 96 (A): C 178.508 178.508 179.188 -0.680 RESID 96 (A): CA 53.758 53.758 53.816 -0.058 RESID 96 (A): CB 16.578 16.578 19.768 -3.190 RESID 96 (A): H 7.104 7.104 7.356 -0.252 RESID 97 (E): N 118.007 118.007 119.696 -1.689 RESID 97 (E): HA 4.063 4.063 4.038 0.025 RESID 97 (E): C 174.813 174.813 177.442 -2.629 RESID 97 (E): CA 56.153 56.153 58.660 -2.506 RESID 97 (E): CB 26.241 26.241 28.501 -2.260 RESID 97 (E): H 8.857 8.857 8.737 0.120 RESID 98 (K): N 116.241 116.241 117.307 -1.066 RESID 98 (K): HA 4.280 4.280 4.353 -0.073 RESID 98 (K): C 173.361 173.361 174.967 -1.606 RESID 98 (K): CA 52.852 52.852 55.691 -2.839 RESID 98 (K): CB 29.959 29.959 32.101 -2.142 RESID 98 (K): H 7.196 7.196 7.667 -0.470 RESID 99 (N): N 113.000 113.000 116.572 -3.572 RESID 99 (N): HA 3.772 3.772 4.163 -0.391 RESID 99 (N): C 170.506 170.506 173.981 -3.475 RESID 99 (N): CA 52.240 52.240 53.757 -1.517 RESID 99 (N): CB 35.289 35.289 37.278 -1.988 RESID 99 (N): H 7.842 7.842 7.523 0.319 RESID 100 (W): N 116.000 116.000 119.525 -3.525 RESID 100 (W): HA 4.816 4.816 5.152 -0.336 RESID 100 (W): C 171.701 171.701 175.523 -3.822 RESID 100 (W): CA 53.179 53.179 53.899 -0.720 RESID 100 (W): CB 28.228 28.228 28.705 -0.477 RESID 100 (W): H 6.369 6.369 7.440 -1.071 RESID 101 (F): N 124.185 124.185 121.090 3.095 RESID 101 (F): HA 5.373 5.373 5.251 0.122 RESID 101 (F): C 175.044 175.044 176.735 -1.691 RESID 101 (F): CA 55.472 55.472 56.688 -1.216 RESID 101 (F): CB 39.220 39.220 41.231 -2.011 RESID 101 (F): H 8.026 8.026 8.332 -0.306 RESID 102 (V): N 120.282 120.282 120.630 -0.348 RESID 102 (V): HA 3.939 3.939 4.299 -0.360 RESID 102 (V): C 174.220 174.220 175.214 -0.994 RESID 102 (V): CA 60.975 60.975 62.085 -1.110 RESID 102 (V): CB 30.243 30.243 32.275 -2.032 RESID 102 (V): H 8.499 8.499 8.320 0.179 RESID 103 (G): N 114.668 114.668 114.051 0.617 RESID 103 (G): C 169.388 169.388 172.264 -2.876 RESID 103 (G): CA 43.802 43.802 44.643 -0.841 RESID 103 (G): H 8.996 8.996 8.218 0.778 RESID 104 (L): N 119.100 119.100 119.474 -0.374 RESID 104 (L): HA 4.959 4.959 4.748 0.211 RESID 104 (L): C 174.252 174.252 175.613 -1.361 RESID 104 (L): CA 51.207 51.207 53.617 -2.410 RESID 104 (L): CB 43.579 43.579 46.159 -2.580 RESID 104 (L): H 8.118 8.118 7.752 0.366 RESID 105 (K): N 118.900 118.900 120.532 -1.632 RESID 105 (K): HA 4.215 4.215 4.309 -0.094 RESID 105 (K): C 176.404 176.404 177.836 -1.432 RESID 105 (K): CA 54.035 54.035 55.730 -1.695 RESID 105 (K): H 8.847 8.847 8.629 0.218 RESID 106 (K): N 122.172 122.172 120.072 2.100 RESID 106 (K): HA 3.624 3.624 3.936 -0.312 RESID 106 (K): C 174.499 174.499 177.845 -3.346 RESID 106 (K): CA 57.672 57.672 59.451 -1.779 RESID 106 (K): CB 29.780 29.780 32.326 -2.546 RESID 106 (K): H 8.980 8.980 8.573 0.407 RESID 107 (N): N 112.743 112.743 114.022 -1.279 RESID 107 (N): HA 4.678 4.678 4.522 0.156 RESID 107 (N): C 174.511 174.511 176.401 -1.890 RESID 107 (N): CA 49.523 49.523 54.893 -5.370 RESID 107 (N): CB 35.121 35.121 38.463 -3.342 RESID 107 (N): H 7.352 7.352 8.142 -0.790 RESID 108 (G): N 109.900 109.900 104.426 5.474 RESID 108 (G): C 169.305 169.305 174.034 -4.729 RESID 108 (G): CA 42.207 42.207 44.434 -2.227 RESID 108 (G): H 7.656 7.656 7.784 -0.128 RESID 109 (S): N 112.357 112.357 119.689 -7.332 RESID 109 (S): HA 4.755 4.755 4.384 0.371 RESID 109 (S): C 171.244 171.244 174.343 -3.099 RESID 109 (S): CA 55.139 55.139 59.656 -4.517 RESID 109 (S): CB 62.749 62.749 64.051 -1.302 RESID 109 (S): H 7.280 7.280 8.187 -0.907 RESID 110 (C): N 119.883 119.883 119.700 0.183 RESID 110 (C): HA 4.296 4.296 4.542 -0.246 RESID 110 (C): C 172.131 172.131 174.851 -2.720 RESID 110 (C): CA 57.858 57.858 57.851 0.007 RESID 110 (C): CB 37.322 37.322 29.412 7.910 RESID 110 (C): H 9.070 9.070 8.642 0.428 RESID 111 (K): N 128.642 128.642 122.403 6.239 RESID 111 (K): HA 4.380 4.380 4.295 0.085 RESID 111 (K): C 172.265 172.265 176.327 -4.062 RESID 111 (K): CA 52.117 52.117 55.575 -3.458 RESID 111 (K): CB 30.980 30.980 33.351 -2.371 RESID 111 (K): H 8.095 8.095 8.404 -0.309 RESID 112 (R): N 124.700 124.700 120.006 4.694 RESID 112 (R): HA 4.252 4.252 4.583 -0.331 RESID 112 (R): C 175.240 175.240 177.911 -2.671 RESID 112 (R): CA 54.295 54.295 55.573 -1.278 RESID 112 (R): CB 28.927 28.927 31.991 -3.064 RESID 112 (R): H 8.566 8.566 8.258 0.308 RESID 113 (G): N 106.636 106.636 110.068 -3.432 RESID 113 (G): C 169.610 169.610 172.812 -3.202 RESID 113 (G): CA 44.552 44.552 46.617 -2.065 RESID 113 (G): H 9.408 9.408 8.068 1.340 RESID 114 (P): HA 4.321 4.321 4.271 0.050 RESID 114 (P): C 174.543 174.543 178.087 -3.544 RESID 114 (P): CA 62.529 62.529 64.034 -1.505 RESID 115 (R): N 114.500 114.500 116.007 -1.507 RESID 115 (R): HA 4.508 4.508 4.294 0.214 RESID 115 (R): C 174.680 174.680 176.658 -1.978 RESID 115 (R): CA 52.011 52.011 57.054 -5.043 RESID 115 (R): CB 27.143 27.143 30.209 -3.066 RESID 115 (R): H 8.067 8.067 8.379 -0.312 RESID 116 (T): N 111.716 111.716 111.057 0.659 RESID 116 (T): HA 5.198 5.198 4.740 0.458 RESID 116 (T): C 172.573 172.573 174.448 -1.875 RESID 116 (T): CA 58.712 58.712 61.651 -2.939 RESID 116 (T): CB 70.086 70.086 70.246 -0.160 RESID 116 (T): H 7.643 7.643 7.438 0.205 RESID 117 (H): N 112.914 112.914 120.780 -7.866 RESID 117 (H): HA 4.868 4.868 4.967 -0.099 RESID 117 (H): C 170.344 170.344 172.857 -2.513 RESID 117 (H): CA 53.291 53.291 54.707 -1.416 RESID 117 (H): CB 29.133 29.133 30.818 -1.685 RESID 117 (H): H 7.091 7.091 8.089 -0.998 RESID 118 (Y): N 123.051 123.051 118.907 4.144 RESID 118 (Y): HA 3.897 3.897 4.172 -0.275 RESID 118 (Y): C 174.446 174.446 177.521 -3.075 RESID 118 (Y): CA 58.801 58.801 59.986 -1.185 RESID 118 (Y): CB 29.959 29.959 38.649 -8.690 RESID 118 (Y): H 9.020 9.020 8.608 0.412 RESID 119 (G): N 116.885 116.885 109.574 7.311 RESID 119 (G): C 172.439 172.439 173.502 -1.063 RESID 119 (G): CA 42.599 42.599 45.062 -2.463 RESID 119 (G): H 7.999 7.999 8.633 -0.634 RESID 120 (Q): N 118.266 118.266 117.656 0.610 RESID 120 (Q): HA 4.262 4.262 4.390 -0.128 RESID 120 (Q): C 174.995 174.995 174.898 0.097 RESID 120 (Q): CA 52.617 52.617 53.933 -1.316 RESID 120 (Q): CB 27.324 27.324 31.475 -4.151 RESID 120 (Q): H 7.003 7.003 7.754 -0.751 RESID 121 (K): N 121.222 121.222 119.609 1.613 RESID 121 (K): HA 3.809 3.809 4.057 -0.248 RESID 121 (K): C 172.702 172.702 178.317 -5.615 RESID 121 (K): CA 56.243 56.243 57.758 -1.515 RESID 121 (K): CB 29.598 29.598 32.615 -3.017 RESID 121 (K): H 8.477 8.477 8.466 0.011 RESID 122 (A): N 116.019 116.019 122.811 -6.792 RESID 122 (A): HA 3.947 3.947 3.896 0.051 RESID 122 (A): C 172.756 172.756 179.382 -6.626 RESID 122 (A): CA 52.338 52.338 54.681 -2.342 RESID 122 (A): CB 18.675 18.675 18.320 0.355 RESID 122 (A): H 7.526 7.526 7.888 -0.362 RESID 123 (I): N 101.200 101.200 111.225 -10.025 RESID 123 (I): HA 5.184 5.184 4.324 0.860 RESID 123 (I): C 172.790 172.790 174.952 -2.162 RESID 123 (I): CA 57.297 57.297 61.777 -4.480 RESID 123 (I): CB 35.425 35.425 37.535 -2.110 RESID 123 (I): H 5.794 5.794 7.592 -1.798 RESID 124 (L): N 121.554 121.554 120.636 0.918 RESID 124 (L): HA 4.597 4.597 4.369 0.228 RESID 124 (L): C 173.411 173.411 175.704 -2.293 RESID 124 (L): CA 51.686 51.686 54.856 -3.171 RESID 124 (L): CB 39.622 39.622 41.844 -2.222 RESID 124 (L): H 6.716 6.716 6.975 -0.259 RESID 125 (F): N 121.900 121.900 120.177 1.723 RESID 125 (F): HA 5.612 5.612 5.322 0.290 RESID 125 (F): C 172.768 172.768 174.771 -2.003 RESID 125 (F): CA 54.604 54.604 56.652 -2.048 RESID 125 (F): CB 41.692 41.692 44.295 -2.603 RESID 125 (F): H 9.226 9.226 8.199 1.027 RESID 126 (L): N 125.427 125.427 121.311 4.116 RESID 126 (L): CA 48.875 48.875 52.583 -3.708 RESID 126 (L): H 9.932 9.932 8.457 1.475 RESID 127 (P): HA 5.587 5.587 4.734 0.853 RESID 127 (P): C 174.541 174.541 176.301 -1.760 RESID 127 (P): CA 58.907 58.907 62.762 -3.855 RESID 127 (P): CB 28.730 28.730 30.904 -2.174 RESID 128 (L): N 129.196 129.196 126.892 2.304 RESID 128 (L): C 175.960 175.960 174.902 1.058 RESID 128 (L): CA 49.523 49.523 51.840 -2.317 RESID 128 (L): H 9.674 9.674 8.201 1.473 RESID 129 (P): HA 4.710 4.710 4.504 0.206 RESID 129 (P): C 174.414 174.414 176.885 -2.471 RESID 129 (P): CA 60.043 60.043 62.570 -2.527 RESID 129 (P): CB 29.800 29.800 32.169 -2.369 N HA C CA CB H RESID 3 (K): 10.703 -0.032 ----- -1.840 ----- 0.330 RESID 4 (P): ----- 0.266 -3.478 -2.184 -1.419 ----- RESID 5 (K): -0.510 -0.020 -4.119 -2.686 -1.903 1.380 RESID 6 (L): -5.597 0.285 -1.673 -3.663 -2.451 0.116 RESID 7 (L): 0.645 0.454 -3.360 -0.499 ----- 1.587 RESID 8 (Y): -1.997 -0.209 -3.817 -2.084 -1.582 0.161 RESID 9 (C): 1.693 0.008 -2.739 -2.599 -2.827 1.200 RESID 10 (S): -0.540 -0.249 -3.145 -2.275 -1.277 -0.064 RESID 11 (N): 0.106 -0.161 ----- -2.787 ----- -0.370 RESID 12 (G): 4.949 ----- -2.806 -3.043 ----- -0.508 RESID 13 (G): 0.914 ----- -2.271 -0.127 ----- -0.357 RESID 14 (H): -2.822 -1.028 -2.615 -0.167 -0.857 -0.927 RESID 15 (F): 0.137 0.179 -2.191 -3.130 -2.591 0.280 RESID 16 (L): -0.271 0.020 -3.838 -0.720 -0.800 0.006 RESID 17 (R): -0.598 -0.018 -3.244 -1.250 -1.083 1.383 RESID 18 (I): -4.062 0.217 -1.049 -2.504 ----- -0.939 RESID 19 (L): 0.063 ----- ----- -2.073 ----- 0.933 RESID 20 (P): ----- 0.012 -2.960 -1.982 -2.219 ----- RESID 21 (D): -1.800 0.021 -2.233 -3.375 -3.285 -0.985 RESID 22 (G): -0.529 ----- -0.801 -1.464 ----- 0.585 RESID 23 (T): 0.406 -0.139 -2.854 -0.470 -4.113 0.276 RESID 24 (V): -6.022 0.239 -2.965 -3.534 0.012 -0.650 RESID 25 (D): 6.052 -0.470 -4.762 -1.764 -5.884 0.532 RESID 26 (G): -4.219 ----- -3.077 -2.526 ----- -0.621 RESID 27 (T): -3.601 0.196 -4.936 -2.797 -3.592 0.385 RESID 28 (R): 1.664 0.411 -3.022 -2.166 6.666 0.203 RESID 29 (D): 0.114 -0.018 -3.642 -4.039 -3.522 0.605 RESID 30 (R): 1.987 -0.401 -3.414 -1.968 -2.651 -0.226 RESID 31 (S): -1.686 -0.092 -1.797 -2.217 -0.427 0.357 RESID 32 (D): 1.965 -0.472 -0.797 0.335 -1.973 -0.655 RESID 33 (Q): 5.500 -0.335 -1.374 -1.373 -2.869 0.221 RESID 34 (H): 0.207 0.298 -4.783 -2.331 -4.238 1.271 RESID 35 (I): -7.200 0.819 -3.459 -3.745 -2.393 -0.788 RESID 36 (Q): 0.609 0.111 -1.904 -1.632 -3.380 -0.466 RESID 37 (L): 2.604 0.400 -2.337 -2.071 -2.709 1.215 RESID 38 (Q): -2.216 0.026 -1.562 -2.849 -0.493 1.020 RESID 39 (L): 2.811 0.363 -1.818 -1.073 -2.592 0.297 RESID 40 (S): -2.217 -0.353 -3.426 -2.085 -19.219 0.481 RESID 41 (A): -2.264 0.070 -1.936 -1.749 7.125 -0.413 RESID 42 (E): 2.427 -0.007 -2.888 -2.717 -2.232 -0.723 RESID 43 (S): -1.819 -0.229 -2.754 -2.846 -3.096 -0.025 RESID 44 (V): -0.984 -0.089 -1.368 -0.179 -1.749 -0.266 RESID 45 (G): -0.686 ----- -2.443 -1.352 ----- 0.464 RESID 46 (E): -2.987 0.467 -2.231 -3.718 -1.291 -0.176 RESID 47 (V): -2.139 0.605 -1.234 -3.268 -1.365 0.589 RESID 48 (Y): -3.609 0.243 -2.236 -2.254 -0.776 0.031 RESID 49 (I): -3.100 0.168 -3.621 -1.759 3.223 1.410 RESID 50 (K): -5.500 -0.048 -1.512 -2.424 -1.518 1.119 RESID 51 (S): 0.062 -0.134 -0.757 -1.809 -3.284 0.581 RESID 52 (T): 5.158 -0.288 -2.377 -1.384 -3.595 -0.260 RESID 53 (E): 0.595 0.058 -2.722 -2.540 -1.610 0.090 RESID 54 (T): -9.753 0.342 -1.865 -3.686 -0.499 -0.091 RESID 55 (G): 1.561 ----- -3.062 -1.261 ----- -0.746 RESID 56 (Q): -3.225 -0.386 -3.182 -0.567 -1.502 -0.353 RESID 57 (Y): -1.021 -0.832 -2.635 -4.608 0.578 0.332 RESID 58 (L): -0.660 -0.287 -3.043 -2.022 -2.714 0.347 RESID 59 (A): -0.504 0.120 -2.214 -1.678 -1.191 0.519 RESID 60 (M): -4.859 -0.167 -1.139 -2.188 -1.016 -0.591 RESID 61 (D): 3.194 -0.325 -1.799 -1.656 -2.575 0.961 RESID 62 (T): -4.585 -0.083 -3.556 -2.943 -2.113 -0.639 RESID 63 (D): 1.790 0.364 -1.445 -3.822 -2.374 0.400 RESID 64 (G): 3.012 ----- -1.423 -1.588 ----- 0.584 RESID 65 (L): 2.599 -0.081 -1.490 -0.809 -5.383 1.236 RESID 66 (L): 2.427 0.368 -2.583 -2.440 -1.794 -1.471 RESID 67 (Y): -1.474 0.173 -4.160 -1.840 -1.361 1.111 RESID 68 (G): -2.295 ----- -2.793 -2.776 ----- 0.432 RESID 69 (S): 0.738 0.107 -1.054 -2.929 -1.778 1.022 RESID 70 (Q): 3.292 -0.145 -3.766 -1.588 -2.136 0.474 RESID 71 (T): -4.607 -0.018 ----- -3.701 ----- -0.352 RESID 72 (P): ----- -0.051 -2.479 -2.325 -4.830 ----- RESID 73 (N): -3.854 ----- ----- -1.032 ----- -0.488 RESID 74 (E): ----- 0.200 -1.295 -2.080 -2.023 0.177 RESID 75 (E): 0.499 0.020 -3.252 -1.284 -3.792 0.574 RESID 76 (C): -3.139 0.813 -2.525 -3.444 -1.595 0.180 RESID 77 (L): -3.161 0.663 -1.142 -2.700 -0.017 -0.563 RESID 78 (F): 0.865 -0.183 -2.830 -1.327 -2.659 1.014 RESID 79 (L): 0.123 -0.174 -3.121 -2.766 -4.663 0.702 RESID 80 (E): 0.127 0.194 -2.331 -3.566 -0.163 -0.312 RESID 81 (R): 5.323 -0.015 -2.271 -1.565 5.060 0.313 RESID 82 (L): 1.805 -0.123 -1.627 -1.120 -2.387 -0.357 RESID 83 (E): -10.845 0.448 -1.146 -4.335 2.680 -1.102 RESID 84 (E): -3.411 0.085 -1.435 -1.891 -1.100 -0.563 RESID 85 (N): 1.110 -0.047 -2.070 -2.864 -2.515 -0.230 RESID 86 (H): -6.870 -0.260 -3.411 -1.920 -6.904 0.348 RESID 87 (Y): -0.459 0.032 -3.289 -2.267 -0.670 -0.082 RESID 88 (N): 0.114 0.295 -2.499 -2.281 -0.430 1.179 RESID 89 (T): -5.592 0.143 -2.770 -3.089 -1.155 -0.242 RESID 90 (Y): -5.023 0.093 -2.680 -1.606 -1.464 1.093 RESID 91 (I): 0.060 0.199 -2.682 -3.556 -4.545 0.120 RESID 92 (S): -0.621 -0.553 -1.438 -2.938 -1.794 -0.026 RESID 93 (K): 3.698 -0.175 -1.807 -1.387 -1.760 -0.027 RESID 94 (K): 2.752 -0.142 -3.531 -1.913 -2.184 0.497 RESID 95 (H): -3.554 0.086 0.159 -3.619 -1.330 -0.431 RESID 96 (A): 1.803 -0.120 -0.680 -0.058 -3.190 -0.252 RESID 97 (E): -1.689 0.025 -2.629 -2.506 -2.260 0.120 RESID 98 (K): -1.066 -0.073 -1.606 -2.839 -2.142 -0.470 RESID 99 (N): -3.572 -0.391 -3.475 -1.517 -1.988 0.319 RESID 100 (W): -3.525 -0.336 -3.822 -0.720 -0.477 -1.071 RESID 101 (F): 3.095 0.122 -1.691 -1.216 -2.011 -0.306 RESID 102 (V): -0.348 -0.360 -0.994 -1.110 -2.032 0.179 RESID 103 (G): 0.617 ----- -2.876 -0.841 ----- 0.778 RESID 104 (L): -0.374 0.211 -1.361 -2.410 -2.580 0.366 RESID 105 (K): -1.632 -0.094 -1.432 -1.695 ----- 0.218 RESID 106 (K): 2.100 -0.312 -3.346 -1.779 -2.546 0.407 RESID 107 (N): -1.279 0.156 -1.890 -5.370 -3.342 -0.790 RESID 108 (G): 5.474 ----- -4.729 -2.227 ----- -0.128 RESID 109 (S): -7.332 0.371 -3.099 -4.517 -1.302 -0.907 RESID 110 (C): 0.183 -0.246 -2.720 0.007 7.910 0.428 RESID 111 (K): 6.239 0.085 -4.062 -3.458 -2.371 -0.309 RESID 112 (R): 4.694 -0.331 -2.671 -1.278 -3.064 0.308 RESID 113 (G): -3.432 ----- -3.202 -2.065 ----- 1.340 RESID 114 (P): ----- 0.050 -3.544 -1.505 ----- ----- RESID 115 (R): -1.507 0.214 -1.978 -5.043 -3.066 -0.312 RESID 116 (T): 0.659 0.458 -1.875 -2.939 -0.160 0.205 RESID 117 (H): -7.866 -0.099 -2.513 -1.416 -1.685 -0.998 RESID 118 (Y): 4.144 -0.275 -3.075 -1.185 -8.690 0.412 RESID 119 (G): 7.311 ----- -1.063 -2.463 ----- -0.634 RESID 120 (Q): 0.610 -0.128 0.097 -1.316 -4.151 -0.751 RESID 121 (K): 1.613 -0.248 -5.615 -1.515 -3.017 0.011 RESID 122 (A): -6.792 0.051 -6.626 -2.342 0.355 -0.362 RESID 123 (I): -10.025 0.860 -2.162 -4.480 -2.110 -1.798 RESID 124 (L): 0.918 0.228 -2.293 -3.171 -2.222 -0.259 RESID 125 (F): 1.723 0.290 -2.003 -2.048 -2.603 1.027 RESID 126 (L): 4.116 ----- ----- -3.708 ----- 1.475 RESID 127 (P): ----- 0.853 -1.760 -3.855 -2.174 ----- RESID 128 (L): 2.304 ----- 1.058 -2.317 ----- 1.473 RESID 129 (P): ----- 0.206 -2.471 -2.527 -2.369 ----- DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 121 Average Difference: 0.545 +/- 3.640 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 133 Average Difference: -0.027 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.738 ppm Count: 122 Average Difference: 2.489 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 2.520 ppm Count: 128 Average Difference: 2.255 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 3.497 ppm Count: 104 Average Difference: 1.973 +/- 2.901 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 122 Average Difference: -0.116 +/- 0.695 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.173 -1.173 RESID 2 (K): HA 4.270 4.270 4.290 -0.020 RESID 2 (K): C 174.300 174.300 176.788 -2.488 RESID 2 (K): CA 51.913 51.913 57.799 -5.886 RESID 2 (K): H 7.955 7.955 8.238 -0.283 RESID 3 (K): N 131.140 131.140 119.709 11.431 RESID 3 (K): HA 4.600 4.600 4.591 0.009 RESID 3 (K): CA 51.900 51.900 53.809 -1.909 RESID 3 (K): H 8.060 8.060 7.673 0.387 RESID 4 (P): HA 4.716 4.716 4.344 0.372 RESID 4 (P): C 172.359 172.359 175.819 -3.460 RESID 4 (P): CA 60.687 60.687 62.825 -2.138 RESID 4 (P): CB 30.627 30.627 32.032 -1.405 RESID 5 (K): N 119.100 119.100 120.331 -1.231 RESID 5 (K): HA 5.062 5.062 5.028 0.034 RESID 5 (K): C 171.776 171.776 175.815 -4.039 RESID 5 (K): CA 51.445 51.445 54.062 -2.617 RESID 5 (K): CB 34.945 34.945 36.927 -1.982 RESID 5 (K): H 9.357 9.357 8.102 1.255 RESID 6 (L): N 117.400 117.400 122.801 -5.401 RESID 6 (L): HA 4.984 4.984 4.674 0.310 RESID 6 (L): C 174.676 174.676 176.563 -1.887 RESID 6 (L): CA 50.259 50.259 53.908 -3.649 RESID 6 (L): CB 41.472 41.472 43.324 -1.852 RESID 6 (L): H 8.944 8.944 8.768 0.175 RESID 7 (L): N 125.000 125.000 125.217 -0.217 RESID 7 (L): HA 5.083 5.083 4.588 0.495 RESID 7 (L): C 172.290 172.290 175.905 -3.615 RESID 7 (L): CA 53.596 53.596 53.919 -0.322 RESID 7 (L): H 10.297 10.297 8.679 1.618 RESID 8 (Y): N 125.000 125.000 127.034 -2.034 RESID 8 (Y): HA 4.592 4.592 4.595 -0.003 RESID 8 (Y): C 171.270 171.270 174.681 -3.411 RESID 8 (Y): CA 54.761 54.761 57.103 -2.342 RESID 8 (Y): CB 37.988 37.988 39.933 -1.945 RESID 8 (Y): H 8.483 8.483 8.293 0.190 RESID 9 (C): N 130.104 130.104 127.124 2.980 RESID 9 (C): HA 4.163 4.163 4.716 -0.553 RESID 9 (C): C 172.619 172.619 175.229 -2.610 RESID 9 (C): CA 55.588 55.588 57.015 -1.427 RESID 9 (C): CB 26.864 26.864 30.270 -3.406 RESID 9 (C): H 9.235 9.235 7.900 1.335 RESID 10 (S): N 122.600 122.600 122.964 -0.364 RESID 10 (S): HA 3.920 3.920 4.184 -0.264 RESID 10 (S): C 172.210 172.210 175.330 -3.120 RESID 10 (S): CA 57.853 57.853 59.730 -1.877 RESID 10 (S): CB 61.820 61.820 63.322 -1.502 RESID 10 (S): H 8.173 8.173 8.328 -0.155 RESID 11 (N): N 119.550 119.550 119.830 -0.280 RESID 11 (N): HA 4.360 4.360 4.518 -0.158 RESID 11 (N): CA 52.430 52.430 55.321 -2.891 RESID 11 (N): H 7.450 7.450 7.694 -0.244 RESID 12 (G): N 109.300 109.300 104.793 4.507 RESID 12 (G): C 171.806 171.806 173.878 -2.072 RESID 12 (G): CA 41.915 41.915 45.119 -3.204 RESID 12 (G): H 7.096 7.096 7.941 -0.845 RESID 13 (G): N 109.300 109.300 107.787 1.513 RESID 13 (G): C 170.445 170.445 172.625 -2.180 RESID 13 (G): CA 44.272 44.272 44.371 -0.099 RESID 13 (G): H 7.096 7.096 8.039 -0.943 RESID 14 (H): N 113.600 113.600 116.521 -2.921 RESID 14 (H): HA 4.104 4.104 5.079 -0.975 RESID 14 (H): C 171.281 171.281 173.616 -2.335 RESID 14 (H): CA 54.319 54.319 54.643 -0.324 RESID 14 (H): CB 31.792 31.792 32.944 -1.153 RESID 14 (H): H 6.302 6.302 7.542 -1.240 RESID 15 (F): N 120.700 120.700 119.854 0.846 RESID 15 (F): HA 5.390 5.390 5.244 0.146 RESID 15 (F): C 173.938 173.938 175.957 -2.019 RESID 15 (F): CA 54.273 54.273 57.062 -2.788 RESID 15 (F): CB 37.632 37.632 40.608 -2.976 RESID 15 (F): H 9.298 9.298 8.764 0.534 RESID 16 (L): N 124.700 124.700 124.468 0.232 RESID 16 (L): HA 4.394 4.394 4.417 -0.023 RESID 16 (L): C 171.758 171.758 175.467 -3.709 RESID 16 (L): CA 54.440 54.440 55.155 -0.715 RESID 16 (L): CB 41.301 41.301 42.170 -0.869 RESID 16 (L): H 8.480 8.480 8.357 0.123 RESID 17 (R): N 126.971 126.971 127.848 -0.877 RESID 17 (R): HA 4.715 4.715 4.745 -0.030 RESID 17 (R): C 171.302 171.302 174.367 -3.065 RESID 17 (R): CA 53.301 53.301 54.546 -1.245 RESID 17 (R): CB 32.620 32.620 33.449 -0.829 RESID 17 (R): H 9.339 9.339 8.193 1.146 RESID 18 (I): N 120.966 120.966 126.133 -5.167 RESID 18 (I): HA 4.563 4.563 4.349 0.214 RESID 18 (I): C 173.747 173.747 174.768 -1.021 RESID 18 (I): CA 57.903 57.903 60.366 -2.463 RESID 18 (I): H 6.989 6.989 7.941 -0.952 RESID 19 (L): N 128.097 128.097 127.451 0.646 RESID 19 (L): CA 51.419 51.419 52.738 -1.319 RESID 19 (L): H 8.940 8.940 7.904 1.036 RESID 20 (P): HA 4.319 4.319 4.207 0.112 RESID 20 (P): C 173.966 173.966 176.801 -2.835 RESID 20 (P): CA 62.710 62.710 65.083 -2.373 RESID 20 (P): CB 29.518 29.518 31.632 -2.114 RESID 21 (D): N 114.000 114.000 115.509 -1.509 RESID 21 (D): HA 4.513 4.513 4.486 0.027 RESID 21 (D): C 174.570 174.570 176.918 -2.348 RESID 21 (D): CA 51.361 51.361 54.224 -2.863 RESID 21 (D): CB 37.419 37.419 40.407 -2.988 RESID 21 (D): H 7.415 7.415 8.170 -0.755 RESID 22 (G): N 109.100 109.100 110.563 -1.463 RESID 22 (G): C 172.565 172.565 173.507 -0.942 RESID 22 (G): CA 43.166 43.166 44.748 -1.582 RESID 22 (G): H 8.404 8.404 7.631 0.773 RESID 23 (T): N 116.800 116.800 116.130 0.670 RESID 23 (T): HA 4.489 4.489 4.638 -0.149 RESID 23 (T): C 170.170 170.170 173.094 -2.924 RESID 23 (T): CA 61.304 61.304 61.681 -0.377 RESID 23 (T): CB 67.455 67.455 71.466 -4.011 RESID 23 (T): H 7.894 7.894 7.609 0.285 RESID 24 (V): N 123.100 123.100 128.944 -5.844 RESID 24 (V): HA 5.084 5.084 4.611 0.473 RESID 24 (V): C 171.629 171.629 174.980 -3.351 RESID 24 (V): CA 58.203 58.203 61.997 -3.794 RESID 24 (V): CB 31.847 31.847 32.181 -0.334 RESID 24 (V): H 7.792 7.792 8.304 -0.512 RESID 25 (D): N 131.200 131.200 124.914 6.286 RESID 25 (D): HA 4.313 4.313 4.827 -0.514 RESID 25 (D): C 170.281 170.281 174.678 -4.397 RESID 25 (D): CA 50.847 50.847 52.669 -1.822 RESID 25 (D): CB 38.730 38.730 43.644 -4.914 RESID 25 (D): H 8.906 8.906 8.623 0.283 RESID 26 (G): N 102.500 102.500 105.904 -3.404 RESID 26 (G): C 169.975 169.975 173.385 -3.410 RESID 26 (G): CA 42.057 42.057 43.982 -1.925 RESID 26 (G): H 7.891 7.891 8.070 -0.179 RESID 27 (T): N 112.700 112.700 116.148 -3.448 RESID 27 (T): HA 5.189 5.189 5.016 0.173 RESID 27 (T): C 170.554 170.554 175.380 -4.826 RESID 27 (T): CA 56.740 56.740 59.776 -3.036 RESID 27 (T): CB 67.326 67.326 70.794 -3.468 RESID 27 (T): H 8.529 8.529 8.032 0.497 RESID 28 (R): N 127.500 127.500 124.889 2.611 RESID 28 (R): HA 4.691 4.691 4.309 0.382 RESID 28 (R): C 173.450 173.450 176.679 -3.229 RESID 28 (R): CA 54.938 54.938 57.513 -2.575 RESID 28 (R): CB 37.260 37.260 30.674 6.586 RESID 28 (R): H 8.993 8.993 8.849 0.144 RESID 29 (D): N 121.000 121.000 120.634 0.366 RESID 29 (D): HA 4.661 4.661 4.633 0.028 RESID 29 (D): C 172.275 172.275 176.349 -4.074 RESID 29 (D): CA 50.779 50.779 54.961 -4.182 RESID 29 (D): CB 38.511 38.511 41.711 -3.200 RESID 29 (D): H 8.323 8.323 7.833 0.490 RESID 30 (R): N 126.100 126.100 125.337 0.763 RESID 30 (R): HA 3.592 3.592 3.944 -0.352 RESID 30 (R): C 173.454 173.454 176.352 -2.898 RESID 30 (R): CA 54.924 54.924 57.298 -2.374 RESID 30 (R): CB 28.367 28.367 30.456 -2.089 RESID 30 (R): H 8.342 8.342 8.549 -0.207 RESID 31 (S): N 113.600 113.600 114.840 -1.240 RESID 31 (S): HA 4.397 4.397 4.460 -0.063 RESID 31 (S): C 171.758 171.758 173.414 -1.656 RESID 31 (S): CA 55.918 55.918 58.178 -2.260 RESID 31 (S): CB 61.807 61.807 61.951 -0.144 RESID 31 (S): H 8.379 8.379 8.152 0.227 RESID 32 (D): N 125.000 125.000 122.327 2.673 RESID 32 (D): HA 4.276 4.276 4.785 -0.509 RESID 32 (D): C 174.497 174.497 175.732 -1.235 RESID 32 (D): CA 53.116 53.116 52.526 0.590 RESID 32 (D): CB 41.585 41.585 44.145 -2.561 RESID 32 (D): H 7.105 7.105 7.598 -0.493 RESID 33 (Q): N 124.700 124.700 119.317 5.383 RESID 33 (Q): HA 4.061 4.061 4.381 -0.320 RESID 33 (Q): C 174.900 174.900 175.995 -1.095 RESID 33 (Q): CA 55.127 55.127 56.306 -1.179 RESID 33 (Q): CB 26.601 26.601 29.351 -2.750 RESID 33 (Q): H 8.775 8.775 8.526 0.249 RESID 34 (H): N 116.700 116.700 116.358 0.342 RESID 34 (H): HA 4.885 4.885 4.620 0.265 RESID 34 (H): C 172.307 172.307 177.254 -4.947 RESID 34 (H): CA 55.739 55.739 57.735 -1.996 RESID 34 (H): CB 26.065 26.065 30.840 -4.775 RESID 34 (H): H 9.681 9.681 8.228 1.453 RESID 35 (I): N 108.600 108.600 116.432 -7.832 RESID 35 (I): HA 5.114 5.114 4.203 0.911 RESID 35 (I): C 172.249 172.249 175.672 -3.423 RESID 35 (I): CA 58.395 58.395 62.385 -3.990 RESID 35 (I): CB 35.989 35.989 38.224 -2.235 RESID 35 (I): H 6.711 6.711 7.298 -0.587 RESID 36 (Q): N 120.018 120.018 119.261 0.757 RESID 36 (Q): HA 4.261 4.261 4.144 0.117 RESID 36 (Q): C 172.952 172.952 174.971 -2.019 RESID 36 (Q): CA 55.111 55.111 56.734 -1.623 RESID 36 (Q): CB 25.190 25.190 28.730 -3.540 RESID 36 (Q): H 7.178 7.178 7.581 -0.403 RESID 37 (L): N 127.600 127.600 124.822 2.778 RESID 37 (L): HA 5.315 5.315 4.832 0.483 RESID 37 (L): C 172.877 172.877 174.866 -1.989 RESID 37 (L): CA 51.329 51.329 53.681 -2.353 RESID 37 (L): CB 42.165 42.165 45.046 -2.881 RESID 37 (L): H 9.110 9.110 7.903 1.207 RESID 38 (Q): N 120.583 120.583 123.198 -2.615 RESID 38 (Q): HA 4.623 4.623 4.678 -0.055 RESID 38 (Q): C 172.676 172.676 174.374 -1.698 RESID 38 (Q): CA 51.810 51.810 54.254 -2.444 RESID 38 (Q): CB 29.259 29.259 29.766 -0.507 RESID 38 (Q): H 9.556 9.556 8.646 0.910 RESID 39 (L): N 131.700 131.700 129.251 2.449 RESID 39 (L): HA 5.506 5.506 5.339 0.167 RESID 39 (L): C 174.601 174.601 176.666 -2.065 RESID 39 (L): CA 53.062 53.062 54.245 -1.183 RESID 39 (L): CB 40.765 40.765 43.423 -2.658 RESID 39 (L): H 8.926 8.926 8.650 0.276 RESID 40 (S): N 115.900 115.900 117.587 -1.687 RESID 40 (S): HA 4.676 4.676 5.000 -0.324 RESID 40 (S): C 170.046 170.046 173.174 -3.128 RESID 40 (S): CA 54.925 54.925 56.862 -1.937 RESID 40 (S): CB 46.694 46.694 65.939 -19.245 RESID 40 (S): H 8.569 8.569 8.144 0.425 RESID 41 (A): N 125.900 125.900 127.122 -1.222 RESID 41 (A): HA 5.016 5.016 4.937 0.079 RESID 41 (A): C 175.352 175.352 177.429 -2.077 RESID 41 (A): CA 49.309 49.309 50.745 -1.435 RESID 41 (A): CB 27.376 27.376 20.415 6.962 RESID 41 (A): H 8.357 8.357 8.726 -0.369 RESID 42 (E): N 125.400 125.400 123.052 2.348 RESID 42 (E): HA 4.444 4.444 4.515 -0.071 RESID 42 (E): C 174.014 174.014 176.884 -2.870 RESID 42 (E): CA 54.611 54.611 57.153 -2.542 RESID 42 (E): CB 28.181 28.181 30.864 -2.683 RESID 42 (E): H 8.485 8.485 8.885 -0.400 RESID 43 (S): N 113.900 113.900 115.645 -1.745 RESID 43 (S): HA 4.516 4.516 4.738 -0.222 RESID 43 (S): C 171.119 171.119 174.074 -2.955 RESID 43 (S): CA 55.014 55.014 57.627 -2.613 RESID 43 (S): CB 61.687 61.687 65.184 -3.497 RESID 43 (S): H 8.020 8.020 7.773 0.247 RESID 44 (V): N 121.100 121.100 122.462 -1.362 RESID 44 (V): HA 3.868 3.868 3.938 -0.070 RESID 44 (V): C 175.533 175.533 176.416 -0.883 RESID 44 (V): CA 62.838 62.838 62.920 -0.082 RESID 44 (V): CB 28.991 28.991 29.722 -0.731 RESID 44 (V): H 8.113 8.113 8.425 -0.312 RESID 45 (G): N 115.545 115.545 115.577 -0.032 RESID 45 (G): C 170.948 170.948 173.512 -2.564 RESID 45 (G): CA 43.553 43.553 44.804 -1.252 RESID 45 (G): H 8.807 8.807 7.811 0.996 RESID 46 (E): N 121.200 121.200 124.531 -3.331 RESID 46 (E): HA 5.442 5.442 4.661 0.781 RESID 46 (E): C 173.583 173.583 175.509 -1.926 RESID 46 (E): CA 52.751 52.751 56.762 -4.011 RESID 46 (E): CB 29.432 29.432 30.316 -0.884 RESID 46 (E): H 7.985 7.985 8.221 -0.236 RESID 47 (V): N 116.400 116.400 120.628 -4.228 RESID 47 (V): HA 5.505 5.505 5.201 0.304 RESID 47 (V): C 172.960 172.960 174.284 -1.324 RESID 47 (V): CA 56.846 56.846 59.883 -3.037 RESID 47 (V): CB 33.714 33.714 35.192 -1.478 RESID 47 (V): H 9.560 9.560 8.607 0.953 RESID 48 (Y): N 117.400 117.400 122.424 -5.024 RESID 48 (Y): HA 5.290 5.290 4.906 0.384 RESID 48 (Y): C 173.423 173.423 175.830 -2.407 RESID 48 (Y): CA 54.331 54.331 57.397 -3.066 RESID 48 (Y): CB 39.296 39.296 40.872 -1.576 RESID 48 (Y): H 8.415 8.415 8.536 -0.121 RESID 49 (I): N 123.100 123.100 124.886 -1.786 RESID 49 (I): HA 4.341 4.341 4.330 0.011 RESID 49 (I): C 170.853 170.853 174.595 -3.742 RESID 49 (I): CA 59.573 59.573 60.721 -1.148 RESID 49 (I): CB 40.504 40.504 37.345 3.159 RESID 49 (I): H 10.532 10.532 9.203 1.329 RESID 50 (K): N 122.800 122.800 127.835 -5.035 RESID 50 (K): HA 4.991 4.991 4.986 0.005 RESID 50 (K): C 173.759 173.759 175.354 -1.595 RESID 50 (K): CA 51.179 51.179 53.968 -2.789 RESID 50 (K): CB 34.816 34.816 35.648 -0.832 RESID 50 (K): H 9.111 9.111 7.836 1.275 RESID 51 (S): N 117.579 117.579 118.446 -0.867 RESID 51 (S): HA 4.666 4.666 4.954 -0.288 RESID 51 (S): C 175.084 175.084 175.963 -0.879 RESID 51 (S): CA 55.043 55.043 56.885 -1.842 RESID 51 (S): CB 61.065 61.065 64.420 -3.355 RESID 51 (S): H 8.920 8.920 8.162 0.758 RESID 52 (T): N 123.200 123.200 116.806 6.394 RESID 52 (T): HA 3.996 3.996 4.322 -0.326 RESID 52 (T): C 173.566 173.566 176.007 -2.441 RESID 52 (T): CA 62.792 62.792 64.115 -1.323 RESID 52 (T): CB 65.611 65.611 69.258 -3.647 RESID 52 (T): H 8.342 8.342 8.568 -0.226 RESID 53 (E): N 122.000 122.000 121.508 0.492 RESID 53 (E): HA 4.311 4.311 4.259 0.052 RESID 53 (E): C 175.327 175.327 178.000 -2.673 RESID 53 (E): CA 55.889 55.889 58.483 -2.594 RESID 53 (E): CB 28.359 28.359 30.028 -1.669 RESID 53 (E): H 8.312 8.312 8.235 0.077 RESID 54 (T): N 103.100 103.100 112.584 -9.484 RESID 54 (T): HA 4.681 4.681 4.380 0.301 RESID 54 (T): C 173.942 173.942 175.716 -1.774 RESID 54 (T): CA 58.555 58.555 62.089 -3.534 RESID 54 (T): CB 69.030 69.030 69.647 -0.617 RESID 54 (T): H 7.724 7.724 7.788 -0.064 RESID 55 (G): N 110.700 110.700 109.134 1.566 RESID 55 (G): C 170.694 170.694 173.750 -3.056 RESID 55 (G): CA 43.594 43.594 44.840 -1.246 RESID 55 (G): H 7.643 7.643 8.383 -0.740 RESID 56 (Q): N 115.000 115.000 118.310 -3.310 RESID 56 (Q): HA 4.311 4.311 4.672 -0.361 RESID 56 (Q): C 172.141 172.141 175.434 -3.293 RESID 56 (Q): CA 53.898 53.898 54.299 -0.401 RESID 56 (Q): CB 30.456 30.456 31.741 -1.285 RESID 56 (Q): H 7.281 7.281 7.560 -0.279 RESID 57 (Y): N 119.400 119.400 120.928 -1.528 RESID 57 (Y): HA 4.128 4.128 4.837 -0.709 RESID 57 (Y): C 173.320 173.320 175.985 -2.665 RESID 57 (Y): CA 53.356 53.356 57.983 -4.627 RESID 57 (Y): CB 40.466 40.466 39.520 0.946 RESID 57 (Y): H 9.254 9.254 8.629 0.625 RESID 58 (L): N 123.600 123.600 124.829 -1.229 RESID 58 (L): HA 4.128 4.128 4.318 -0.190 RESID 58 (L): C 172.320 172.320 175.517 -3.197 RESID 58 (L): CA 53.256 53.256 55.636 -2.380 RESID 58 (L): CB 40.466 40.466 43.122 -2.656 RESID 58 (L): H 9.126 9.126 8.623 0.503 RESID 59 (A): N 126.947 126.947 126.634 0.313 RESID 59 (A): HA 5.124 5.124 4.937 0.187 RESID 59 (A): C 172.722 172.722 174.917 -2.195 RESID 59 (A): CA 48.450 48.450 50.811 -2.361 RESID 59 (A): CB 21.261 21.261 22.418 -1.157 RESID 59 (A): H 8.656 8.656 7.967 0.689 RESID 60 (M): N 116.602 116.602 122.541 -5.939 RESID 60 (M): HA 5.527 5.527 5.612 -0.085 RESID 60 (M): C 173.753 173.753 174.762 -1.009 RESID 60 (M): CA 52.251 52.251 54.520 -2.268 RESID 60 (M): CB 35.046 35.046 36.262 -1.216 RESID 60 (M): H 7.521 7.521 8.339 -0.818 RESID 61 (D): N 128.445 128.445 125.031 3.414 RESID 61 (D): HA 5.046 5.046 5.288 -0.242 RESID 61 (D): C 175.800 175.800 177.505 -1.705 RESID 61 (D): CA 51.480 51.480 53.532 -2.052 RESID 61 (D): CB 39.346 39.346 42.111 -2.765 RESID 61 (D): H 9.159 9.159 8.217 0.942 RESID 62 (T): N 107.806 107.806 112.879 -5.073 RESID 62 (T): HA 4.134 4.134 4.228 -0.094 RESID 62 (T): C 172.355 172.355 175.530 -3.175 RESID 62 (T): CA 62.626 62.626 64.563 -1.937 RESID 62 (T): CB 66.955 66.955 69.055 -2.100 RESID 62 (T): H 7.972 7.972 8.699 -0.727 RESID 63 (D): N 119.831 119.831 120.484 -0.653 RESID 63 (D): HA 4.964 4.964 4.652 0.312 RESID 63 (D): C 174.438 174.438 176.304 -1.866 RESID 63 (D): CA 51.865 51.865 55.898 -4.032 RESID 63 (D): CB 39.182 39.182 41.661 -2.479 RESID 63 (D): H 8.333 8.333 7.889 0.444 RESID 64 (G): N 109.142 109.142 106.717 2.425 RESID 64 (G): C 171.248 171.248 172.568 -1.320 RESID 64 (G): CA 42.923 42.923 44.587 -1.664 RESID 64 (G): H 8.264 8.264 8.371 -0.107 RESID 65 (L): N 123.137 123.137 120.294 2.843 RESID 65 (L): HA 4.529 4.529 4.749 -0.220 RESID 65 (L): C 174.507 174.507 175.647 -1.140 RESID 65 (L): CA 52.224 52.224 53.543 -1.319 RESID 65 (L): CB 40.557 40.557 45.852 -5.295 RESID 65 (L): H 8.636 8.636 7.897 0.739 RESID 66 (L): N 124.493 124.493 122.595 1.898 RESID 66 (L): HA 5.714 5.714 5.253 0.461 RESID 66 (L): C 174.070 174.070 176.775 -2.705 RESID 66 (L): CA 51.635 51.635 54.502 -2.867 RESID 66 (L): CB 40.474 40.474 42.280 -1.806 RESID 66 (L): H 7.431 7.431 8.768 -1.337 RESID 67 (Y): N 120.360 120.360 121.598 -1.238 RESID 67 (Y): HA 5.023 5.023 4.980 0.043 RESID 67 (Y): C 169.640 169.640 173.735 -4.095 RESID 67 (Y): CA 54.076 54.076 56.186 -2.110 RESID 67 (Y): CB 38.903 38.903 41.084 -2.181 RESID 67 (Y): H 9.237 9.237 8.356 0.881 RESID 68 (G): N 105.646 105.646 108.346 -2.700 RESID 68 (G): C 170.551 170.551 173.559 -3.008 RESID 68 (G): CA 41.569 41.569 44.072 -2.503 RESID 68 (G): H 8.928 8.928 8.502 0.426 RESID 69 (S): N 120.100 120.100 119.220 0.880 RESID 69 (S): HA 4.966 4.966 4.847 0.119 RESID 69 (S): C 174.219 174.219 175.442 -1.223 RESID 69 (S): CA 53.737 53.737 56.770 -3.033 RESID 69 (S): CB 63.042 63.042 64.660 -1.619 RESID 69 (S): H 9.608 9.608 8.470 1.138 RESID 70 (Q): N 127.339 127.339 122.599 4.740 RESID 70 (Q): HA 4.286 4.286 4.505 -0.219 RESID 70 (Q): C 173.241 173.241 177.059 -3.818 RESID 70 (Q): CA 56.139 56.139 57.388 -1.249 RESID 70 (Q): CB 27.092 27.092 29.402 -2.310 RESID 70 (Q): H 9.343 9.343 8.836 0.507 RESID 71 (T): N 108.100 108.100 113.202 -5.102 RESID 71 (T): HA 4.780 4.780 4.861 -0.081 RESID 71 (T): CA 55.203 55.203 58.959 -3.756 RESID 71 (T): H 7.532 7.532 7.734 -0.202 RESID 72 (P): HA 4.173 4.173 4.241 -0.068 RESID 72 (P): C 172.920 172.920 175.606 -2.686 RESID 72 (P): CA 60.050 60.050 62.359 -2.309 RESID 72 (P): CB 26.678 26.678 31.664 -4.986 RESID 73 (N): N 119.200 119.200 121.017 -1.817 RESID 73 (N): CA 49.994 49.994 51.532 -1.538 RESID 73 (N): H 7.321 7.321 7.720 -0.399 RESID 74 (E): HA 4.130 4.130 3.896 0.234 RESID 74 (E): C 176.352 176.352 178.011 -1.659 RESID 74 (E): CA 57.131 57.131 59.089 -1.958 RESID 74 (E): CB 27.005 27.005 29.100 -2.095 RESID 74 (E): H 9.030 9.030 8.823 0.207 RESID 75 (E): N 119.200 119.200 119.753 -0.553 RESID 75 (E): HA 4.206 4.206 4.121 0.085 RESID 75 (E): C 173.866 173.866 177.782 -3.916 RESID 75 (E): CA 56.343 56.343 58.167 -1.824 RESID 75 (E): CB 26.028 26.028 29.759 -3.731 RESID 75 (E): H 8.574 8.574 8.172 0.402 RESID 76 (C): N 113.800 113.800 116.618 -2.818 RESID 76 (C): HA 5.426 5.426 4.514 0.912 RESID 76 (C): C 170.849 170.849 173.901 -3.052 RESID 76 (C): CA 55.635 55.635 59.529 -3.894 RESID 76 (C): CB 26.036 26.036 28.133 -2.097 RESID 76 (C): H 7.727 7.727 7.341 0.386 RESID 77 (L): N 118.069 118.069 121.049 -2.980 RESID 77 (L): HA 4.555 4.555 3.806 0.749 RESID 77 (L): C 173.882 173.882 175.140 -1.258 RESID 77 (L): CA 51.793 51.793 54.957 -3.164 RESID 77 (L): CB 42.123 42.123 41.731 0.392 RESID 77 (L): H 6.241 6.241 6.881 -0.640 RESID 78 (F): N 122.377 122.377 122.073 0.304 RESID 78 (F): HA 5.169 5.169 5.134 0.035 RESID 78 (F): C 171.853 171.853 174.780 -2.927 RESID 78 (F): CA 54.917 54.917 56.522 -1.605 RESID 78 (F): CB 40.597 40.597 43.165 -2.568 RESID 78 (F): H 9.067 9.067 8.036 1.031 RESID 79 (L): N 122.126 122.126 122.873 -0.747 RESID 79 (L): HA 4.686 4.686 4.820 -0.134 RESID 79 (L): C 173.055 173.055 176.235 -3.180 RESID 79 (L): CA 51.232 51.232 54.049 -2.817 RESID 79 (L): CB 38.511 38.511 42.899 -4.388 RESID 79 (L): H 9.958 9.958 9.153 0.805 RESID 80 (E): N 126.300 126.300 125.984 0.316 RESID 80 (E): HA 4.832 4.832 4.801 0.031 RESID 80 (E): C 173.355 173.355 175.866 -2.511 RESID 80 (E): CA 52.558 52.558 55.920 -3.362 RESID 80 (E): CB 30.892 30.892 31.247 -0.355 RESID 80 (E): H 8.347 8.347 8.293 0.054 RESID 81 (R): N 129.522 129.522 124.433 5.089 RESID 81 (R): HA 4.659 4.659 4.652 0.007 RESID 81 (R): C 172.258 172.258 174.621 -2.363 RESID 81 (R): CA 52.288 52.288 53.642 -1.354 RESID 81 (R): CB 38.588 38.588 33.297 5.291 RESID 81 (R): H 8.840 8.840 8.148 0.692 RESID 82 (L): N 125.700 125.700 124.330 1.370 RESID 82 (L): HA 4.875 4.875 4.907 -0.032 RESID 82 (L): C 174.567 174.567 176.350 -1.783 RESID 82 (L): CA 52.631 52.631 53.881 -1.250 RESID 82 (L): CB 40.304 40.304 42.410 -2.106 RESID 82 (L): H 8.347 8.347 8.716 -0.369 RESID 83 (E): N 116.100 116.100 127.105 -11.005 RESID 83 (E): HA 4.974 4.974 4.508 0.466 RESID 83 (E): C 174.885 174.885 176.000 -1.115 RESID 83 (E): CA 51.723 51.723 56.199 -4.476 RESID 83 (E): CB 33.703 33.703 31.005 2.698 RESID 83 (E): H 7.204 7.204 8.291 -1.087 RESID 84 (E): N 120.300 120.300 123.577 -3.277 RESID 84 (E): HA 4.112 4.112 4.027 0.085 RESID 84 (E): C 174.261 174.261 175.687 -1.426 RESID 84 (E): CA 55.553 55.553 57.514 -1.961 RESID 84 (E): CB 27.117 27.117 28.226 -1.109 RESID 84 (E): H 8.626 8.626 9.198 -0.572 RESID 85 (N): N 114.800 114.800 113.286 1.514 RESID 85 (N): HA 4.343 4.343 4.381 -0.038 RESID 85 (N): C 172.203 172.203 174.287 -2.084 RESID 85 (N): CA 51.788 51.788 54.659 -2.871 RESID 85 (N): CB 35.301 35.301 37.825 -2.523 RESID 85 (N): H 8.429 8.429 8.630 -0.201 RESID 86 (H): N 108.737 108.737 115.846 -7.109 RESID 86 (H): HA 4.260 4.260 4.532 -0.272 RESID 86 (H): C 171.039 171.039 174.588 -3.549 RESID 86 (H): CA 55.255 55.255 57.181 -1.926 RESID 86 (H): CB 24.858 24.858 31.721 -6.862 RESID 86 (H): H 8.081 8.081 7.773 0.308 RESID 87 (Y): N 117.738 117.738 118.006 -0.268 RESID 87 (Y): HA 4.836 4.836 4.666 0.170 RESID 87 (Y): C 171.983 171.983 175.313 -3.330 RESID 87 (Y): CA 56.163 56.163 58.729 -2.566 RESID 87 (Y): CB 38.643 38.643 39.470 -0.827 RESID 87 (Y): H 7.632 7.632 7.736 -0.104 RESID 88 (N): N 118.891 118.891 118.082 0.809 RESID 88 (N): HA 5.837 5.837 5.615 0.222 RESID 88 (N): C 172.471 172.471 174.733 -2.262 RESID 88 (N): CA 50.063 50.063 52.625 -2.562 RESID 88 (N): CB 40.242 40.242 41.719 -1.477 RESID 88 (N): H 9.840 9.840 8.480 1.360 RESID 89 (T): N 108.521 108.521 115.077 -6.556 RESID 89 (T): HA 5.127 5.127 5.012 0.115 RESID 89 (T): C 170.548 170.548 173.232 -2.684 RESID 89 (T): CA 57.357 57.357 60.125 -2.768 RESID 89 (T): CB 70.868 70.868 71.960 -1.092 RESID 89 (T): H 8.380 8.380 8.377 0.003 RESID 90 (Y): N 119.000 119.000 121.856 -2.856 RESID 90 (Y): HA 5.472 5.472 5.293 0.179 RESID 90 (Y): C 172.442 172.442 174.870 -2.428 RESID 90 (Y): CA 55.106 55.106 56.562 -1.456 RESID 90 (Y): CB 39.047 39.047 40.651 -1.604 RESID 90 (Y): H 10.247 10.247 9.020 1.227 RESID 91 (I): N 122.546 122.546 123.229 -0.683 RESID 91 (I): HA 4.673 4.673 4.353 0.320 RESID 91 (I): C 172.924 172.924 175.708 -2.784 RESID 91 (I): CA 56.346 56.346 59.829 -3.483 RESID 91 (I): CB 36.627 36.627 40.360 -3.733 RESID 91 (I): H 8.781 8.781 8.541 0.240 RESID 92 (S): N 120.200 120.200 122.869 -2.669 RESID 92 (S): HA 4.016 4.016 4.237 -0.221 RESID 92 (S): C 172.863 172.863 174.439 -1.576 RESID 92 (S): CA 55.781 55.781 59.445 -3.664 RESID 92 (S): CB 62.382 62.382 64.169 -1.787 RESID 92 (S): H 8.191 8.191 8.342 -0.151 RESID 93 (K): N 130.618 130.618 126.629 3.989 RESID 93 (K): HA 3.779 3.779 3.940 -0.161 RESID 93 (K): C 176.938 176.938 179.059 -2.121 RESID 93 (K): CA 57.942 57.942 59.152 -1.210 RESID 93 (K): CB 30.889 30.889 32.469 -1.580 RESID 93 (K): H 7.993 7.993 8.241 -0.248 RESID 94 (K): N 120.044 120.044 117.837 2.207 RESID 94 (K): HA 3.851 3.851 3.933 -0.082 RESID 94 (K): C 174.491 174.491 176.799 -2.308 RESID 94 (K): CA 55.868 55.868 57.536 -1.668 RESID 94 (K): CB 30.329 30.329 32.321 -1.992 RESID 94 (K): H 8.616 8.616 7.678 0.938 RESID 95 (H): N 114.486 114.486 116.543 -2.057 RESID 95 (H): HA 4.604 4.604 4.856 -0.252 RESID 95 (H): C 173.734 173.734 173.866 -0.132 RESID 95 (H): CA 51.180 51.180 54.400 -3.220 RESID 95 (H): CB 26.844 26.844 28.559 -1.715 RESID 95 (H): H 7.249 7.249 7.698 -0.449 RESID 96 (A): N 125.204 125.204 122.956 2.248 RESID 96 (A): HA 4.131 4.131 4.200 -0.069 RESID 96 (A): C 178.508 178.508 178.379 0.129 RESID 96 (A): CA 53.758 53.758 54.109 -0.351 RESID 96 (A): CB 16.578 16.578 19.432 -2.854 RESID 96 (A): H 7.104 7.104 7.530 -0.426 RESID 97 (E): N 118.007 118.007 118.210 -0.203 RESID 97 (E): HA 4.063 4.063 4.082 -0.019 RESID 97 (E): C 174.813 174.813 177.592 -2.779 RESID 97 (E): CA 56.153 56.153 58.301 -2.148 RESID 97 (E): CB 26.241 26.241 28.625 -2.384 RESID 97 (E): H 8.857 8.857 8.616 0.241 RESID 98 (K): N 116.241 116.241 117.330 -1.089 RESID 98 (K): HA 4.280 4.280 4.372 -0.092 RESID 98 (K): C 173.361 173.361 175.163 -1.802 RESID 98 (K): CA 52.852 52.852 55.947 -3.095 RESID 98 (K): CB 29.959 29.959 32.292 -2.333 RESID 98 (K): H 7.196 7.196 7.856 -0.660 RESID 99 (N): N 113.000 113.000 115.282 -2.282 RESID 99 (N): HA 3.772 3.772 4.581 -0.809 RESID 99 (N): C 170.506 170.506 174.662 -4.156 RESID 99 (N): CA 52.240 52.240 54.014 -1.774 RESID 99 (N): CB 35.289 35.289 36.976 -1.687 RESID 99 (N): H 7.842 7.842 7.486 0.356 RESID 100 (W): N 116.000 116.000 120.985 -4.985 RESID 100 (W): HA 4.816 4.816 5.237 -0.421 RESID 100 (W): C 171.701 171.701 175.486 -3.785 RESID 100 (W): CA 53.179 53.179 54.244 -1.065 RESID 100 (W): CB 28.228 28.228 28.108 0.120 RESID 100 (W): H 6.369 6.369 7.764 -1.395 RESID 101 (F): N 124.185 124.185 121.346 2.839 RESID 101 (F): HA 5.373 5.373 5.091 0.282 RESID 101 (F): C 175.044 175.044 176.226 -1.182 RESID 101 (F): CA 55.472 55.472 57.458 -1.986 RESID 101 (F): CB 39.220 39.220 40.461 -1.241 RESID 101 (F): H 8.026 8.026 8.256 -0.230 RESID 102 (V): N 120.282 120.282 119.411 0.871 RESID 102 (V): HA 3.939 3.939 4.304 -0.365 RESID 102 (V): C 174.220 174.220 175.460 -1.240 RESID 102 (V): CA 60.975 60.975 62.266 -1.291 RESID 102 (V): CB 30.243 30.243 32.999 -2.756 RESID 102 (V): H 8.499 8.499 8.206 0.293 RESID 103 (G): N 114.668 114.668 112.611 2.057 RESID 103 (G): C 169.388 169.388 172.167 -2.779 RESID 103 (G): CA 43.802 43.802 44.935 -1.133 RESID 103 (G): H 8.996 8.996 8.161 0.835 RESID 104 (L): N 119.100 119.100 119.772 -0.672 RESID 104 (L): HA 4.959 4.959 5.009 -0.050 RESID 104 (L): C 174.252 174.252 175.635 -1.383 RESID 104 (L): CA 51.207 51.207 53.656 -2.449 RESID 104 (L): CB 43.579 43.579 46.528 -2.949 RESID 104 (L): H 8.118 8.118 7.659 0.459 RESID 105 (K): N 118.900 118.900 121.632 -2.732 RESID 105 (K): HA 4.215 4.215 4.160 0.055 RESID 105 (K): C 176.404 176.404 177.356 -0.952 RESID 105 (K): CA 54.035 54.035 56.448 -2.413 RESID 105 (K): H 8.847 8.847 8.443 0.404 RESID 106 (K): N 122.172 122.172 119.585 2.587 RESID 106 (K): HA 3.624 3.624 3.979 -0.355 RESID 106 (K): C 174.499 174.499 178.172 -3.673 RESID 106 (K): CA 57.672 57.672 59.298 -1.626 RESID 106 (K): CB 29.780 29.780 32.306 -2.526 RESID 106 (K): H 8.980 8.980 8.528 0.452 RESID 107 (N): N 112.743 112.743 115.219 -2.476 RESID 107 (N): HA 4.678 4.678 4.600 0.078 RESID 107 (N): C 174.511 174.511 175.566 -1.055 RESID 107 (N): CA 49.523 49.523 54.027 -4.504 RESID 107 (N): CB 35.121 35.121 38.380 -3.259 RESID 107 (N): H 7.352 7.352 8.110 -0.758 RESID 108 (G): N 109.900 109.900 105.253 4.647 RESID 108 (G): C 169.305 169.305 173.596 -4.291 RESID 108 (G): CA 42.207 42.207 44.399 -2.192 RESID 108 (G): H 7.656 7.656 7.827 -0.171 RESID 109 (S): N 112.357 112.357 115.806 -3.449 RESID 109 (S): HA 4.755 4.755 4.878 -0.123 RESID 109 (S): C 171.244 171.244 174.188 -2.944 RESID 109 (S): CA 55.139 55.139 56.900 -1.761 RESID 109 (S): CB 62.749 62.749 66.125 -3.376 RESID 109 (S): H 7.280 7.280 7.802 -0.522 RESID 110 (C): N 119.883 119.883 122.046 -2.163 RESID 110 (C): HA 4.296 4.296 4.499 -0.203 RESID 110 (C): C 172.131 172.131 175.357 -3.226 RESID 110 (C): CA 57.858 57.858 57.295 0.563 RESID 110 (C): CB 37.322 37.322 27.176 10.146 RESID 110 (C): H 9.070 9.070 8.564 0.506 RESID 111 (K): N 128.642 128.642 125.297 3.345 RESID 111 (K): HA 4.380 4.380 4.280 0.100 RESID 111 (K): C 172.265 172.265 176.675 -4.410 RESID 111 (K): CA 52.117 52.117 55.405 -3.288 RESID 111 (K): CB 30.980 30.980 33.185 -2.205 RESID 111 (K): H 8.095 8.095 8.255 -0.160 RESID 112 (R): N 124.700 124.700 119.455 5.245 RESID 112 (R): HA 4.252 4.252 4.713 -0.462 RESID 112 (R): C 175.240 175.240 178.043 -2.803 RESID 112 (R): CA 54.295 54.295 55.423 -1.129 RESID 112 (R): CB 28.927 28.927 31.782 -2.855 RESID 112 (R): H 8.566 8.566 8.212 0.354 RESID 113 (G): N 106.636 106.636 109.234 -2.598 RESID 113 (G): C 169.610 169.610 173.166 -3.556 RESID 113 (G): CA 44.552 44.552 46.167 -1.615 RESID 113 (G): H 9.408 9.408 8.063 1.345 RESID 114 (P): HA 4.321 4.321 4.211 0.110 RESID 114 (P): C 174.543 174.543 178.071 -3.528 RESID 114 (P): CA 62.529 62.529 64.525 -1.996 RESID 115 (R): N 114.500 114.500 114.720 -0.220 RESID 115 (R): HA 4.508 4.508 4.281 0.227 RESID 115 (R): C 174.680 174.680 176.407 -1.727 RESID 115 (R): CA 52.011 52.011 56.617 -4.606 RESID 115 (R): CB 27.143 27.143 30.135 -2.992 RESID 115 (R): H 8.067 8.067 8.210 -0.143 RESID 116 (T): N 111.716 111.716 111.971 -0.255 RESID 116 (T): HA 5.198 5.198 4.345 0.853 RESID 116 (T): C 172.573 172.573 173.886 -1.313 RESID 116 (T): CA 58.712 58.712 61.894 -3.182 RESID 116 (T): CB 70.086 70.086 70.209 -0.123 RESID 116 (T): H 7.643 7.643 7.494 0.149 RESID 117 (H): N 112.914 112.914 121.771 -8.857 RESID 117 (H): HA 4.868 4.868 4.615 0.253 RESID 117 (H): C 170.344 170.344 172.564 -2.220 RESID 117 (H): CA 53.291 53.291 54.446 -1.155 RESID 117 (H): CB 29.133 29.133 30.597 -1.464 RESID 117 (H): H 7.091 7.091 7.866 -0.775 RESID 118 (Y): N 123.051 123.051 118.151 4.900 RESID 118 (Y): HA 3.897 3.897 4.133 -0.236 RESID 118 (Y): C 174.446 174.446 177.244 -2.798 RESID 118 (Y): CA 58.801 58.801 59.729 -0.928 RESID 118 (Y): CB 29.959 29.959 38.696 -8.737 RESID 118 (Y): H 9.020 9.020 8.494 0.526 RESID 119 (G): N 116.885 116.885 110.642 6.243 RESID 119 (G): C 172.439 172.439 173.199 -0.760 RESID 119 (G): CA 42.599 42.599 44.611 -2.012 RESID 119 (G): H 7.999 7.999 8.356 -0.357 RESID 120 (Q): N 118.266 118.266 118.473 -0.207 RESID 120 (Q): HA 4.262 4.262 4.340 -0.078 RESID 120 (Q): C 174.995 174.995 175.226 -0.231 RESID 120 (Q): CA 52.617 52.617 54.382 -1.765 RESID 120 (Q): CB 27.324 27.324 31.216 -3.892 RESID 120 (Q): H 7.003 7.003 7.598 -0.595 RESID 121 (K): N 121.222 121.222 120.010 1.212 RESID 121 (K): HA 3.809 3.809 3.986 -0.177 RESID 121 (K): C 172.702 172.702 178.266 -5.564 RESID 121 (K): CA 56.243 56.243 57.942 -1.699 RESID 121 (K): CB 29.598 29.598 32.549 -2.951 RESID 121 (K): H 8.477 8.477 8.492 -0.015 RESID 122 (A): N 116.019 116.019 122.341 -6.322 RESID 122 (A): HA 3.947 3.947 3.929 0.018 RESID 122 (A): C 172.756 172.756 179.211 -6.455 RESID 122 (A): CA 52.338 52.338 54.565 -2.227 RESID 122 (A): CB 18.675 18.675 18.348 0.327 RESID 122 (A): H 7.526 7.526 7.832 -0.306 RESID 123 (I): N 101.200 101.200 111.184 -9.984 RESID 123 (I): HA 5.184 5.184 4.225 0.959 RESID 123 (I): C 172.790 172.790 174.773 -1.983 RESID 123 (I): CA 57.297 57.297 61.333 -4.036 RESID 123 (I): CB 35.425 35.425 37.675 -2.250 RESID 123 (I): H 5.794 5.794 7.511 -1.717 RESID 124 (L): N 121.554 121.554 121.095 0.459 RESID 124 (L): HA 4.597 4.597 4.136 0.461 RESID 124 (L): C 173.411 173.411 175.350 -1.939 RESID 124 (L): CA 51.686 51.686 54.811 -3.125 RESID 124 (L): CB 39.622 39.622 41.427 -1.805 RESID 124 (L): H 6.716 6.716 6.848 -0.132 RESID 125 (F): N 121.900 121.900 121.044 0.856 RESID 125 (F): HA 5.612 5.612 5.378 0.234 RESID 125 (F): C 172.768 172.768 175.202 -2.434 RESID 125 (F): CA 54.604 54.604 56.354 -1.750 RESID 125 (F): CB 41.692 41.692 43.781 -2.089 RESID 125 (F): H 9.226 9.226 8.016 1.210 RESID 126 (L): N 125.427 125.427 122.381 3.046 RESID 126 (L): CA 48.875 48.875 52.592 -3.717 RESID 126 (L): H 9.932 9.932 8.865 1.067 RESID 127 (P): HA 5.587 5.587 4.876 0.711 RESID 127 (P): C 174.541 174.541 176.346 -1.805 RESID 127 (P): CA 58.907 58.907 62.497 -3.590 RESID 127 (P): CB 28.730 28.730 31.650 -2.920 RESID 128 (L): N 129.196 129.196 125.879 3.317 RESID 128 (L): C 175.960 175.960 174.623 1.337 RESID 128 (L): CA 49.523 49.523 51.903 -2.380 RESID 128 (L): H 9.674 9.674 8.005 1.669 RESID 129 (P): HA 4.710 4.710 4.458 0.252 RESID 129 (P): C 174.414 174.414 176.935 -2.521 RESID 129 (P): CA 60.043 60.043 62.727 -2.684 RESID 129 (P): CB 29.800 29.800 32.153 -2.353 N HA C CA CB H RESID 3 (K): 11.431 0.009 ----- -1.909 ----- 0.387 RESID 4 (P): ----- 0.372 -3.460 -2.138 -1.405 ----- RESID 5 (K): -1.231 0.034 -4.039 -2.617 -1.982 1.255 RESID 6 (L): -5.401 0.310 -1.887 -3.649 -1.852 0.175 RESID 7 (L): -0.217 0.495 -3.615 -0.322 ----- 1.618 RESID 8 (Y): -2.034 -0.003 -3.411 -2.342 -1.945 0.190 RESID 9 (C): 2.980 -0.553 -2.610 -1.427 -3.406 1.335 RESID 10 (S): -0.364 -0.264 -3.120 -1.877 -1.502 -0.155 RESID 11 (N): -0.280 -0.158 ----- -2.891 ----- -0.244 RESID 12 (G): 4.507 ----- -2.072 -3.204 ----- -0.845 RESID 13 (G): 1.513 ----- -2.180 -0.099 ----- -0.943 RESID 14 (H): -2.921 -0.975 -2.335 -0.324 -1.153 -1.240 RESID 15 (F): 0.846 0.146 -2.019 -2.788 -2.976 0.534 RESID 16 (L): 0.232 -0.023 -3.709 -0.715 -0.869 0.123 RESID 17 (R): -0.877 -0.030 -3.065 -1.245 -0.829 1.146 RESID 18 (I): -5.167 0.214 -1.021 -2.463 ----- -0.952 RESID 19 (L): 0.646 ----- ----- -1.319 ----- 1.036 RESID 20 (P): ----- 0.112 -2.835 -2.373 -2.114 ----- RESID 21 (D): -1.509 0.027 -2.348 -2.863 -2.988 -0.755 RESID 22 (G): -1.463 ----- -0.942 -1.582 ----- 0.773 RESID 23 (T): 0.670 -0.149 -2.924 -0.377 -4.011 0.285 RESID 24 (V): -5.844 0.473 -3.351 -3.794 -0.334 -0.512 RESID 25 (D): 6.286 -0.514 -4.397 -1.822 -4.914 0.283 RESID 26 (G): -3.404 ----- -3.410 -1.925 ----- -0.179 RESID 27 (T): -3.448 0.173 -4.826 -3.036 -3.468 0.497 RESID 28 (R): 2.611 0.382 -3.229 -2.575 6.586 0.144 RESID 29 (D): 0.366 0.028 -4.074 -4.182 -3.200 0.490 RESID 30 (R): 0.763 -0.352 -2.898 -2.374 -2.089 -0.207 RESID 31 (S): -1.240 -0.063 -1.656 -2.260 -0.144 0.227 RESID 32 (D): 2.673 -0.509 -1.235 0.590 -2.561 -0.493 RESID 33 (Q): 5.383 -0.320 -1.095 -1.179 -2.750 0.249 RESID 34 (H): 0.342 0.265 -4.947 -1.996 -4.775 1.453 RESID 35 (I): -7.832 0.911 -3.423 -3.990 -2.235 -0.587 RESID 36 (Q): 0.757 0.117 -2.019 -1.623 -3.540 -0.403 RESID 37 (L): 2.778 0.483 -1.989 -2.353 -2.881 1.207 RESID 38 (Q): -2.615 -0.055 -1.698 -2.444 -0.507 0.910 RESID 39 (L): 2.449 0.167 -2.065 -1.183 -2.658 0.276 RESID 40 (S): -1.687 -0.324 -3.128 -1.937 -19.245 0.425 RESID 41 (A): -1.222 0.079 -2.077 -1.435 6.962 -0.369 RESID 42 (E): 2.348 -0.071 -2.870 -2.542 -2.683 -0.400 RESID 43 (S): -1.745 -0.222 -2.955 -2.613 -3.497 0.247 RESID 44 (V): -1.362 -0.070 -0.883 -0.082 -0.731 -0.312 RESID 45 (G): -0.032 ----- -2.564 -1.252 ----- 0.996 RESID 46 (E): -3.331 0.781 -1.926 -4.011 -0.884 -0.236 RESID 47 (V): -4.228 0.304 -1.324 -3.037 -1.478 0.953 RESID 48 (Y): -5.024 0.384 -2.407 -3.066 -1.576 -0.121 RESID 49 (I): -1.786 0.011 -3.742 -1.148 3.159 1.329 RESID 50 (K): -5.035 0.005 -1.595 -2.789 -0.832 1.275 RESID 51 (S): -0.867 -0.288 -0.879 -1.842 -3.355 0.758 RESID 52 (T): 6.394 -0.326 -2.441 -1.323 -3.647 -0.226 RESID 53 (E): 0.492 0.052 -2.673 -2.594 -1.669 0.077 RESID 54 (T): -9.484 0.301 -1.774 -3.534 -0.617 -0.064 RESID 55 (G): 1.566 ----- -3.056 -1.246 ----- -0.740 RESID 56 (Q): -3.310 -0.361 -3.293 -0.401 -1.285 -0.279 RESID 57 (Y): -1.528 -0.709 -2.665 -4.627 0.946 0.625 RESID 58 (L): -1.229 -0.190 -3.197 -2.380 -2.656 0.503 RESID 59 (A): 0.313 0.187 -2.195 -2.361 -1.157 0.689 RESID 60 (M): -5.939 -0.085 -1.009 -2.268 -1.216 -0.818 RESID 61 (D): 3.414 -0.242 -1.705 -2.052 -2.765 0.942 RESID 62 (T): -5.073 -0.094 -3.175 -1.937 -2.100 -0.727 RESID 63 (D): -0.653 0.312 -1.866 -4.032 -2.479 0.444 RESID 64 (G): 2.425 ----- -1.320 -1.664 ----- -0.107 RESID 65 (L): 2.843 -0.220 -1.140 -1.319 -5.295 0.739 RESID 66 (L): 1.898 0.461 -2.705 -2.867 -1.806 -1.337 RESID 67 (Y): -1.238 0.043 -4.095 -2.110 -2.181 0.881 RESID 68 (G): -2.700 ----- -3.008 -2.503 ----- 0.426 RESID 69 (S): 0.880 0.119 -1.223 -3.033 -1.619 1.138 RESID 70 (Q): 4.740 -0.219 -3.818 -1.249 -2.310 0.507 RESID 71 (T): -5.102 -0.081 ----- -3.756 ----- -0.202 RESID 72 (P): ----- -0.068 -2.686 -2.309 -4.986 ----- RESID 73 (N): -1.817 ----- ----- -1.538 ----- -0.399 RESID 74 (E): ----- 0.234 -1.659 -1.958 -2.095 0.207 RESID 75 (E): -0.553 0.085 -3.916 -1.824 -3.731 0.402 RESID 76 (C): -2.818 0.912 -3.052 -3.894 -2.097 0.386 RESID 77 (L): -2.980 0.749 -1.258 -3.164 0.392 -0.640 RESID 78 (F): 0.304 0.035 -2.927 -1.605 -2.568 1.031 RESID 79 (L): -0.747 -0.134 -3.180 -2.817 -4.388 0.805 RESID 80 (E): 0.316 0.031 -2.511 -3.362 -0.355 0.054 RESID 81 (R): 5.089 0.007 -2.363 -1.354 5.291 0.692 RESID 82 (L): 1.370 -0.032 -1.783 -1.250 -2.106 -0.369 RESID 83 (E): -11.005 0.466 -1.115 -4.476 2.698 -1.087 RESID 84 (E): -3.277 0.085 -1.426 -1.961 -1.109 -0.572 RESID 85 (N): 1.514 -0.038 -2.084 -2.871 -2.523 -0.201 RESID 86 (H): -7.109 -0.272 -3.549 -1.926 -6.862 0.308 RESID 87 (Y): -0.268 0.170 -3.330 -2.566 -0.827 -0.104 RESID 88 (N): 0.809 0.222 -2.262 -2.562 -1.477 1.360 RESID 89 (T): -6.556 0.115 -2.684 -2.768 -1.092 0.003 RESID 90 (Y): -2.856 0.179 -2.428 -1.456 -1.604 1.227 RESID 91 (I): -0.683 0.320 -2.784 -3.483 -3.733 0.240 RESID 92 (S): -2.669 -0.221 -1.576 -3.664 -1.787 -0.151 RESID 93 (K): 3.989 -0.161 -2.121 -1.210 -1.580 -0.248 RESID 94 (K): 2.207 -0.082 -2.308 -1.668 -1.992 0.938 RESID 95 (H): -2.057 -0.252 -0.132 -3.220 -1.715 -0.449 RESID 96 (A): 2.248 -0.069 0.129 -0.351 -2.854 -0.426 RESID 97 (E): -0.203 -0.019 -2.779 -2.148 -2.384 0.241 RESID 98 (K): -1.089 -0.092 -1.802 -3.095 -2.333 -0.660 RESID 99 (N): -2.282 -0.809 -4.156 -1.774 -1.687 0.356 RESID 100 (W): -4.985 -0.421 -3.785 -1.065 0.120 -1.395 RESID 101 (F): 2.839 0.282 -1.182 -1.986 -1.241 -0.230 RESID 102 (V): 0.871 -0.365 -1.240 -1.291 -2.756 0.293 RESID 103 (G): 2.057 ----- -2.779 -1.133 ----- 0.835 RESID 104 (L): -0.672 -0.050 -1.383 -2.449 -2.949 0.459 RESID 105 (K): -2.732 0.055 -0.952 -2.413 ----- 0.404 RESID 106 (K): 2.587 -0.355 -3.673 -1.626 -2.526 0.452 RESID 107 (N): -2.476 0.078 -1.055 -4.504 -3.259 -0.758 RESID 108 (G): 4.647 ----- -4.291 -2.192 ----- -0.171 RESID 109 (S): -3.449 -0.123 -2.944 -1.761 -3.376 -0.522 RESID 110 (C): -2.163 -0.203 -3.226 0.563 10.146 0.506 RESID 111 (K): 3.345 0.100 -4.410 -3.288 -2.205 -0.160 RESID 112 (R): 5.245 -0.462 -2.803 -1.129 -2.855 0.354 RESID 113 (G): -2.598 ----- -3.556 -1.615 ----- 1.345 RESID 114 (P): ----- 0.110 -3.528 -1.996 ----- ----- RESID 115 (R): -0.220 0.227 -1.727 -4.606 -2.992 -0.143 RESID 116 (T): -0.255 0.853 -1.313 -3.182 -0.123 0.149 RESID 117 (H): -8.857 0.253 -2.220 -1.155 -1.464 -0.775 RESID 118 (Y): 4.900 -0.236 -2.798 -0.928 -8.737 0.526 RESID 119 (G): 6.243 ----- -0.760 -2.012 ----- -0.357 RESID 120 (Q): -0.207 -0.078 -0.231 -1.765 -3.892 -0.595 RESID 121 (K): 1.212 -0.177 -5.564 -1.699 -2.951 -0.015 RESID 122 (A): -6.322 0.018 -6.455 -2.227 0.327 -0.306 RESID 123 (I): -9.984 0.959 -1.983 -4.036 -2.250 -1.717 RESID 124 (L): 0.459 0.461 -1.939 -3.125 -1.805 -0.132 RESID 125 (F): 0.856 0.234 -2.434 -1.750 -2.089 1.210 RESID 126 (L): 3.046 ----- ----- -3.717 ----- 1.067 RESID 127 (P): ----- 0.711 -1.805 -3.590 -2.920 ----- RESID 128 (L): 3.317 ----- 1.337 -2.380 ----- 1.669 RESID 129 (P): ----- 0.252 -2.521 -2.684 -2.353 ----- DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 121 Average Difference: 0.574 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 133 Average Difference: -0.032 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 2.737 ppm Count: 122 Average Difference: 2.476 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 2.499 ppm Count: 128 Average Difference: 2.239 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 3.554 ppm Count: 104 Average Difference: 1.963 +/- 2.977 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 122 Average Difference: -0.154 +/- 0.703 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 121.338 -1.338 RESID 2 (K): HA 4.270 4.270 4.315 -0.045 RESID 2 (K): C 174.300 174.300 176.812 -2.512 RESID 2 (K): CA 51.913 51.913 57.599 -5.686 RESID 2 (K): H 7.955 7.955 8.271 -0.316 RESID 3 (K): N 131.140 131.140 119.887 11.253 RESID 3 (K): HA 4.600 4.600 4.626 -0.026 RESID 3 (K): CA 51.900 51.900 53.681 -1.781 RESID 3 (K): H 8.060 8.060 7.669 0.391 RESID 4 (P): HA 4.716 4.716 4.482 0.234 RESID 4 (P): C 172.359 172.359 175.813 -3.454 RESID 4 (P): CA 60.687 60.687 62.730 -2.043 RESID 4 (P): CB 30.627 30.627 32.118 -1.491 RESID 5 (K): N 119.100 119.100 119.048 0.052 RESID 5 (K): HA 5.062 5.062 5.096 -0.034 RESID 5 (K): C 171.776 171.776 175.790 -4.014 RESID 5 (K): CA 51.445 51.445 54.093 -2.648 RESID 5 (K): CB 34.945 34.945 37.177 -2.232 RESID 5 (K): H 9.357 9.357 7.878 1.479 RESID 6 (L): N 117.400 117.400 121.674 -4.274 RESID 6 (L): HA 4.984 4.984 4.672 0.312 RESID 6 (L): C 174.676 174.676 176.348 -1.672 RESID 6 (L): CA 50.259 50.259 53.984 -3.725 RESID 6 (L): CB 41.472 41.472 43.638 -2.166 RESID 6 (L): H 8.944 8.944 8.835 0.109 RESID 7 (L): N 125.000 125.000 123.930 1.070 RESID 7 (L): HA 5.083 5.083 4.662 0.421 RESID 7 (L): C 172.290 172.290 175.639 -3.349 RESID 7 (L): CA 53.596 53.596 54.130 -0.534 RESID 7 (L): H 10.297 10.297 8.964 1.333 RESID 8 (Y): N 125.000 125.000 127.125 -2.125 RESID 8 (Y): HA 4.592 4.592 4.975 -0.383 RESID 8 (Y): C 171.270 171.270 174.884 -3.614 RESID 8 (Y): CA 54.761 54.761 56.877 -2.116 RESID 8 (Y): CB 37.988 37.988 40.555 -2.567 RESID 8 (Y): H 8.483 8.483 8.278 0.205 RESID 9 (C): N 130.104 130.104 126.665 3.439 RESID 9 (C): HA 4.163 4.163 4.591 -0.428 RESID 9 (C): C 172.619 172.619 175.139 -2.520 RESID 9 (C): CA 55.588 55.588 57.486 -1.899 RESID 9 (C): CB 26.864 26.864 30.279 -3.415 RESID 9 (C): H 9.235 9.235 8.191 1.044 RESID 10 (S): N 122.600 122.600 123.112 -0.512 RESID 10 (S): HA 3.920 3.920 4.273 -0.353 RESID 10 (S): C 172.210 172.210 175.408 -3.198 RESID 10 (S): CA 57.853 57.853 59.736 -1.883 RESID 10 (S): CB 61.820 61.820 63.357 -1.537 RESID 10 (S): H 8.173 8.173 8.406 -0.233 RESID 11 (N): N 119.550 119.550 119.195 0.355 RESID 11 (N): HA 4.360 4.360 4.576 -0.216 RESID 11 (N): CA 52.430 52.430 55.122 -2.692 RESID 11 (N): H 7.450 7.450 7.759 -0.309 RESID 12 (G): N 109.300 109.300 105.466 3.834 RESID 12 (G): C 171.806 171.806 173.979 -2.173 RESID 12 (G): CA 41.915 41.915 45.017 -3.103 RESID 12 (G): H 7.096 7.096 7.448 -0.352 RESID 13 (G): N 109.300 109.300 108.166 1.134 RESID 13 (G): C 170.445 170.445 172.774 -2.329 RESID 13 (G): CA 44.272 44.272 44.429 -0.157 RESID 13 (G): H 7.096 7.096 8.034 -0.938 RESID 14 (H): N 113.600 113.600 115.991 -2.391 RESID 14 (H): HA 4.104 4.104 5.121 -1.017 RESID 14 (H): C 171.281 171.281 173.259 -1.978 RESID 14 (H): CA 54.319 54.319 54.679 -0.360 RESID 14 (H): CB 31.792 31.792 33.293 -1.501 RESID 14 (H): H 6.302 6.302 7.444 -1.142 RESID 15 (F): N 120.700 120.700 118.671 2.029 RESID 15 (F): HA 5.390 5.390 5.323 0.067 RESID 15 (F): C 173.938 173.938 175.852 -1.914 RESID 15 (F): CA 54.273 54.273 56.925 -2.652 RESID 15 (F): CB 37.632 37.632 41.151 -3.519 RESID 15 (F): H 9.298 9.298 8.874 0.424 RESID 16 (L): N 124.700 124.700 124.375 0.325 RESID 16 (L): HA 4.394 4.394 4.409 -0.015 RESID 16 (L): C 171.758 171.758 175.506 -3.748 RESID 16 (L): CA 54.440 54.440 55.254 -0.814 RESID 16 (L): CB 41.301 41.301 42.467 -1.166 RESID 16 (L): H 8.480 8.480 8.598 -0.118 RESID 17 (R): N 126.971 126.971 127.734 -0.763 RESID 17 (R): HA 4.715 4.715 5.048 -0.333 RESID 17 (R): C 171.302 171.302 174.556 -3.254 RESID 17 (R): CA 53.301 53.301 54.448 -1.147 RESID 17 (R): CB 32.620 32.620 33.782 -1.162 RESID 17 (R): H 9.339 9.339 8.073 1.266 RESID 18 (I): N 120.966 120.966 126.615 -5.649 RESID 18 (I): HA 4.563 4.563 4.311 0.252 RESID 18 (I): C 173.747 173.747 174.604 -0.857 RESID 18 (I): CA 57.903 57.903 60.575 -2.671 RESID 18 (I): H 6.989 6.989 7.987 -0.998 RESID 19 (L): N 128.097 128.097 127.879 0.218 RESID 19 (L): CA 51.419 51.419 53.715 -2.296 RESID 19 (L): H 8.940 8.940 7.949 0.991 RESID 20 (P): HA 4.319 4.319 4.332 -0.013 RESID 20 (P): C 173.966 173.966 176.552 -2.586 RESID 20 (P): CA 62.710 62.710 64.983 -2.273 RESID 20 (P): CB 29.518 29.518 31.829 -2.311 RESID 21 (D): N 114.000 114.000 115.904 -1.904 RESID 21 (D): HA 4.513 4.513 4.500 0.013 RESID 21 (D): C 174.570 174.570 176.857 -2.287 RESID 21 (D): CA 51.361 51.361 54.521 -3.160 RESID 21 (D): CB 37.419 37.419 40.744 -3.325 RESID 21 (D): H 7.415 7.415 8.222 -0.807 RESID 22 (G): N 109.100 109.100 109.547 -0.447 RESID 22 (G): C 172.565 172.565 173.394 -0.829 RESID 22 (G): CA 43.166 43.166 44.632 -1.466 RESID 22 (G): H 8.404 8.404 7.778 0.626 RESID 23 (T): N 116.800 116.800 116.370 0.430 RESID 23 (T): HA 4.489 4.489 4.638 -0.149 RESID 23 (T): C 170.170 170.170 173.099 -2.929 RESID 23 (T): CA 61.304 61.304 61.750 -0.446 RESID 23 (T): CB 67.455 67.455 71.544 -4.089 RESID 23 (T): H 7.894 7.894 7.593 0.301 RESID 24 (V): N 123.100 123.100 128.948 -5.848 RESID 24 (V): HA 5.084 5.084 4.791 0.293 RESID 24 (V): C 171.629 171.629 174.976 -3.347 RESID 24 (V): CA 58.203 58.203 61.922 -3.719 RESID 24 (V): CB 31.847 31.847 32.007 -0.160 RESID 24 (V): H 7.792 7.792 8.348 -0.556 RESID 25 (D): N 131.200 131.200 125.459 5.741 RESID 25 (D): HA 4.313 4.313 4.845 -0.532 RESID 25 (D): C 170.281 170.281 175.019 -4.738 RESID 25 (D): CA 50.847 50.847 52.645 -1.798 RESID 25 (D): CB 38.730 38.730 44.347 -5.617 RESID 25 (D): H 8.906 8.906 8.537 0.369 RESID 26 (G): N 102.500 102.500 106.061 -3.561 RESID 26 (G): C 169.975 169.975 173.417 -3.442 RESID 26 (G): CA 42.057 42.057 44.157 -2.100 RESID 26 (G): H 7.891 7.891 8.440 -0.549 RESID 27 (T): N 112.700 112.700 116.367 -3.667 RESID 27 (T): HA 5.189 5.189 4.969 0.220 RESID 27 (T): C 170.554 170.554 175.553 -4.999 RESID 27 (T): CA 56.740 56.740 59.695 -2.955 RESID 27 (T): CB 67.326 67.326 70.802 -3.476 RESID 27 (T): H 8.529 8.529 8.147 0.382 RESID 28 (R): N 127.500 127.500 126.306 1.194 RESID 28 (R): HA 4.691 4.691 4.338 0.353 RESID 28 (R): C 173.450 173.450 176.894 -3.444 RESID 28 (R): CA 54.938 54.938 57.156 -2.218 RESID 28 (R): CB 37.260 37.260 30.749 6.511 RESID 28 (R): H 8.993 8.993 8.800 0.193 RESID 29 (D): N 121.000 121.000 119.902 1.098 RESID 29 (D): HA 4.661 4.661 4.675 -0.014 RESID 29 (D): C 172.275 172.275 176.254 -3.979 RESID 29 (D): CA 50.779 50.779 54.893 -4.114 RESID 29 (D): CB 38.511 38.511 41.927 -3.416 RESID 29 (D): H 8.323 8.323 7.742 0.581 RESID 30 (R): N 126.100 126.100 124.032 2.068 RESID 30 (R): HA 3.592 3.592 4.011 -0.419 RESID 30 (R): C 173.454 173.454 176.949 -3.495 RESID 30 (R): CA 54.924 54.924 57.075 -2.151 RESID 30 (R): CB 28.367 28.367 31.020 -2.653 RESID 30 (R): H 8.342 8.342 8.594 -0.252 RESID 31 (S): N 113.600 113.600 115.567 -1.967 RESID 31 (S): HA 4.397 4.397 4.515 -0.118 RESID 31 (S): C 171.758 171.758 173.437 -1.679 RESID 31 (S): CA 55.918 55.918 58.082 -2.164 RESID 31 (S): CB 61.807 61.807 62.134 -0.327 RESID 31 (S): H 8.379 8.379 7.924 0.455 RESID 32 (D): N 125.000 125.000 122.581 2.419 RESID 32 (D): HA 4.276 4.276 4.785 -0.509 RESID 32 (D): C 174.497 174.497 175.620 -1.123 RESID 32 (D): CA 53.116 53.116 52.728 0.388 RESID 32 (D): CB 41.585 41.585 43.532 -1.947 RESID 32 (D): H 7.105 7.105 7.596 -0.491 RESID 33 (Q): N 124.700 124.700 119.322 5.378 RESID 33 (Q): HA 4.061 4.061 4.387 -0.326 RESID 33 (Q): C 174.900 174.900 175.820 -0.920 RESID 33 (Q): CA 55.127 55.127 56.166 -1.039 RESID 33 (Q): CB 26.601 26.601 29.410 -2.809 RESID 33 (Q): H 8.775 8.775 8.590 0.185 RESID 34 (H): N 116.700 116.700 116.266 0.434 RESID 34 (H): HA 4.885 4.885 4.699 0.186 RESID 34 (H): C 172.307 172.307 176.337 -4.030 RESID 34 (H): CA 55.739 55.739 56.864 -1.125 RESID 34 (H): CB 26.065 26.065 30.305 -4.240 RESID 34 (H): H 9.681 9.681 8.582 1.099 RESID 35 (I): N 108.600 108.600 114.835 -6.235 RESID 35 (I): HA 5.114 5.114 4.620 0.494 RESID 35 (I): C 172.249 172.249 175.309 -3.060 RESID 35 (I): CA 58.395 58.395 60.831 -2.436 RESID 35 (I): CB 35.989 35.989 38.644 -2.655 RESID 35 (I): H 6.711 6.711 7.452 -0.741 RESID 36 (Q): N 120.018 120.018 120.273 -0.255 RESID 36 (Q): HA 4.261 4.261 4.167 0.094 RESID 36 (Q): C 172.952 172.952 174.723 -1.771 RESID 36 (Q): CA 55.111 55.111 56.672 -1.562 RESID 36 (Q): CB 25.190 25.190 28.257 -3.067 RESID 36 (Q): H 7.178 7.178 7.812 -0.634 RESID 37 (L): N 127.600 127.600 125.354 2.246 RESID 37 (L): HA 5.315 5.315 4.865 0.450 RESID 37 (L): C 172.877 172.877 175.206 -2.329 RESID 37 (L): CA 51.329 51.329 53.444 -2.115 RESID 37 (L): CB 42.165 42.165 44.717 -2.552 RESID 37 (L): H 9.110 9.110 7.774 1.336 RESID 38 (Q): N 120.583 120.583 121.939 -1.356 RESID 38 (Q): HA 4.623 4.623 4.639 -0.016 RESID 38 (Q): C 172.676 172.676 174.143 -1.467 RESID 38 (Q): CA 51.810 51.810 54.537 -2.727 RESID 38 (Q): CB 29.259 29.259 30.039 -0.780 RESID 38 (Q): H 9.556 9.556 8.622 0.934 RESID 39 (L): N 131.700 131.700 128.230 3.470 RESID 39 (L): HA 5.506 5.506 5.291 0.215 RESID 39 (L): C 174.601 174.601 176.826 -2.225 RESID 39 (L): CA 53.062 53.062 54.120 -1.058 RESID 39 (L): CB 40.765 40.765 43.417 -2.652 RESID 39 (L): H 8.926 8.926 8.701 0.225 RESID 40 (S): N 115.900 115.900 117.417 -1.517 RESID 40 (S): HA 4.676 4.676 5.034 -0.358 RESID 40 (S): C 170.046 170.046 173.371 -3.325 RESID 40 (S): CA 54.925 54.925 57.033 -2.108 RESID 40 (S): CB 46.694 46.694 65.713 -19.019 RESID 40 (S): H 8.569 8.569 8.205 0.364 RESID 41 (A): N 125.900 125.900 128.893 -2.993 RESID 41 (A): HA 5.016 5.016 4.947 0.069 RESID 41 (A): C 175.352 175.352 177.510 -2.158 RESID 41 (A): CA 49.309 49.309 50.937 -1.628 RESID 41 (A): CB 27.376 27.376 19.948 7.428 RESID 41 (A): H 8.357 8.357 8.887 -0.530 RESID 42 (E): N 125.400 125.400 123.151 2.249 RESID 42 (E): HA 4.444 4.444 4.481 -0.037 RESID 42 (E): C 174.014 174.014 176.714 -2.700 RESID 42 (E): CA 54.611 54.611 57.330 -2.719 RESID 42 (E): CB 28.181 28.181 30.596 -2.415 RESID 42 (E): H 8.485 8.485 9.139 -0.654 RESID 43 (S): N 113.900 113.900 114.565 -0.665 RESID 43 (S): HA 4.516 4.516 4.677 -0.161 RESID 43 (S): C 171.119 171.119 173.309 -2.190 RESID 43 (S): CA 55.014 55.014 57.532 -2.518 RESID 43 (S): CB 61.687 61.687 65.222 -3.535 RESID 43 (S): H 8.020 8.020 7.799 0.221 RESID 44 (V): N 121.100 121.100 122.381 -1.281 RESID 44 (V): HA 3.868 3.868 3.913 -0.045 RESID 44 (V): C 175.533 175.533 176.827 -1.294 RESID 44 (V): CA 62.838 62.838 63.261 -0.423 RESID 44 (V): CB 28.991 28.991 30.369 -1.378 RESID 44 (V): H 8.113 8.113 8.347 -0.234 RESID 45 (G): N 115.545 115.545 116.165 -0.620 RESID 45 (G): C 170.948 170.948 173.543 -2.595 RESID 45 (G): CA 43.553 43.553 44.874 -1.321 RESID 45 (G): H 8.807 8.807 8.080 0.727 RESID 46 (E): N 121.200 121.200 124.478 -3.278 RESID 46 (E): HA 5.442 5.442 4.850 0.592 RESID 46 (E): C 173.583 173.583 175.733 -2.150 RESID 46 (E): CA 52.751 52.751 56.743 -3.992 RESID 46 (E): CB 29.432 29.432 30.450 -1.018 RESID 46 (E): H 7.985 7.985 8.197 -0.212 RESID 47 (V): N 116.400 116.400 119.580 -3.180 RESID 47 (V): HA 5.505 5.505 5.014 0.491 RESID 47 (V): C 172.960 172.960 174.038 -1.078 RESID 47 (V): CA 56.846 56.846 59.905 -3.059 RESID 47 (V): CB 33.714 33.714 35.265 -1.551 RESID 47 (V): H 9.560 9.560 8.893 0.667 RESID 48 (Y): N 117.400 117.400 121.127 -3.727 RESID 48 (Y): HA 5.290 5.290 4.959 0.331 RESID 48 (Y): C 173.423 173.423 175.533 -2.110 RESID 48 (Y): CA 54.331 54.331 57.517 -3.186 RESID 48 (Y): CB 39.296 39.296 41.740 -2.445 RESID 48 (Y): H 8.415 8.415 8.715 -0.300 RESID 49 (I): N 123.100 123.100 124.075 -0.975 RESID 49 (I): HA 4.341 4.341 4.373 -0.032 RESID 49 (I): C 170.853 170.853 174.491 -3.638 RESID 49 (I): CA 59.573 59.573 60.730 -1.157 RESID 49 (I): CB 40.504 40.504 37.398 3.106 RESID 49 (I): H 10.532 10.532 9.355 1.177 RESID 50 (K): N 122.800 122.800 126.425 -3.625 RESID 50 (K): HA 4.991 4.991 4.871 0.120 RESID 50 (K): C 173.759 173.759 175.491 -1.732 RESID 50 (K): CA 51.179 51.179 54.241 -3.062 RESID 50 (K): CB 34.816 34.816 35.350 -0.534 RESID 50 (K): H 9.111 9.111 7.998 1.113 RESID 51 (S): N 117.579 117.579 117.977 -0.398 RESID 51 (S): HA 4.666 4.666 4.759 -0.093 RESID 51 (S): C 175.084 175.084 175.791 -0.707 RESID 51 (S): CA 55.043 55.043 57.129 -2.086 RESID 51 (S): CB 61.065 61.065 64.856 -3.791 RESID 51 (S): H 8.920 8.920 8.114 0.806 RESID 52 (T): N 123.200 123.200 117.002 6.198 RESID 52 (T): HA 3.996 3.996 4.289 -0.293 RESID 52 (T): C 173.566 173.566 175.874 -2.308 RESID 52 (T): CA 62.792 62.792 64.288 -1.496 RESID 52 (T): CB 65.611 65.611 69.153 -3.542 RESID 52 (T): H 8.342 8.342 8.563 -0.221 RESID 53 (E): N 122.000 122.000 121.071 0.929 RESID 53 (E): HA 4.311 4.311 4.233 0.078 RESID 53 (E): C 175.327 175.327 177.935 -2.608 RESID 53 (E): CA 55.889 55.889 58.368 -2.479 RESID 53 (E): CB 28.359 28.359 29.928 -1.569 RESID 53 (E): H 8.312 8.312 8.383 -0.071 RESID 54 (T): N 103.100 103.100 112.651 -9.551 RESID 54 (T): HA 4.681 4.681 4.258 0.423 RESID 54 (T): C 173.942 173.942 175.619 -1.677 RESID 54 (T): CA 58.555 58.555 62.867 -4.312 RESID 54 (T): CB 69.030 69.030 69.697 -0.667 RESID 54 (T): H 7.724 7.724 7.851 -0.127 RESID 55 (G): N 110.700 110.700 108.886 1.814 RESID 55 (G): C 170.694 170.694 173.459 -2.765 RESID 55 (G): CA 43.594 43.594 44.650 -1.056 RESID 55 (G): H 7.643 7.643 8.208 -0.565 RESID 56 (Q): N 115.000 115.000 118.283 -3.283 RESID 56 (Q): HA 4.311 4.311 4.653 -0.342 RESID 56 (Q): C 172.141 172.141 175.269 -3.128 RESID 56 (Q): CA 53.898 53.898 54.386 -0.488 RESID 56 (Q): CB 30.456 30.456 31.918 -1.462 RESID 56 (Q): H 7.281 7.281 7.499 -0.218 RESID 57 (Y): N 119.400 119.400 120.587 -1.187 RESID 57 (Y): HA 4.128 4.128 4.786 -0.658 RESID 57 (Y): C 173.320 173.320 175.786 -2.466 RESID 57 (Y): CA 53.356 53.356 57.995 -4.639 RESID 57 (Y): CB 40.466 40.466 39.793 0.673 RESID 57 (Y): H 9.254 9.254 8.826 0.428 RESID 58 (L): N 123.600 123.600 124.472 -0.872 RESID 58 (L): HA 4.128 4.128 4.337 -0.209 RESID 58 (L): C 172.320 172.320 175.338 -3.018 RESID 58 (L): CA 53.256 53.256 55.547 -2.291 RESID 58 (L): CB 40.466 40.466 42.827 -2.361 RESID 58 (L): H 9.126 9.126 8.496 0.630 RESID 59 (A): N 126.947 126.947 128.035 -1.088 RESID 59 (A): HA 5.124 5.124 4.803 0.321 RESID 59 (A): C 172.722 172.722 175.155 -2.433 RESID 59 (A): CA 48.450 48.450 50.230 -1.780 RESID 59 (A): CB 21.261 21.261 22.308 -1.047 RESID 59 (A): H 8.656 8.656 8.410 0.246 RESID 60 (M): N 116.602 116.602 122.946 -6.344 RESID 60 (M): HA 5.527 5.527 5.612 -0.085 RESID 60 (M): C 173.753 173.753 175.189 -1.436 RESID 60 (M): CA 52.251 52.251 54.435 -2.184 RESID 60 (M): CB 35.046 35.046 35.990 -0.944 RESID 60 (M): H 7.521 7.521 8.418 -0.897 RESID 61 (D): N 128.445 128.445 125.219 3.226 RESID 61 (D): HA 5.046 5.046 5.167 -0.121 RESID 61 (D): C 175.800 175.800 177.245 -1.445 RESID 61 (D): CA 51.480 51.480 53.755 -2.275 RESID 61 (D): CB 39.346 39.346 42.194 -2.849 RESID 61 (D): H 9.159 9.159 8.211 0.948 RESID 62 (T): N 107.806 107.806 112.414 -4.608 RESID 62 (T): HA 4.134 4.134 4.285 -0.151 RESID 62 (T): C 172.355 172.355 175.793 -3.438 RESID 62 (T): CA 62.626 62.626 64.985 -2.359 RESID 62 (T): CB 66.955 66.955 69.160 -2.205 RESID 62 (T): H 7.972 7.972 8.694 -0.722 RESID 63 (D): N 119.831 119.831 121.210 -1.379 RESID 63 (D): HA 4.964 4.964 4.715 0.249 RESID 63 (D): C 174.438 174.438 176.134 -1.696 RESID 63 (D): CA 51.865 51.865 56.075 -4.210 RESID 63 (D): CB 39.182 39.182 41.430 -2.248 RESID 63 (D): H 8.333 8.333 7.942 0.391 RESID 64 (G): N 109.142 109.142 105.637 3.505 RESID 64 (G): C 171.248 171.248 173.269 -2.021 RESID 64 (G): CA 42.923 42.923 44.484 -1.561 RESID 64 (G): H 8.264 8.264 8.407 -0.143 RESID 65 (L): N 123.137 123.137 120.687 2.450 RESID 65 (L): HA 4.529 4.529 4.755 -0.226 RESID 65 (L): C 174.507 174.507 175.730 -1.223 RESID 65 (L): CA 52.224 52.224 53.398 -1.174 RESID 65 (L): CB 40.557 40.557 45.754 -5.197 RESID 65 (L): H 8.636 8.636 8.180 0.456 RESID 66 (L): N 124.493 124.493 122.655 1.838 RESID 66 (L): HA 5.714 5.714 5.318 0.396 RESID 66 (L): C 174.070 174.070 176.533 -2.463 RESID 66 (L): CA 51.635 51.635 54.229 -2.594 RESID 66 (L): CB 40.474 40.474 42.488 -2.014 RESID 66 (L): H 7.431 7.431 8.915 -1.484 RESID 67 (Y): N 120.360 120.360 120.955 -0.595 RESID 67 (Y): HA 5.023 5.023 4.976 0.047 RESID 67 (Y): C 169.640 169.640 173.862 -4.222 RESID 67 (Y): CA 54.076 54.076 56.292 -2.216 RESID 67 (Y): CB 38.903 38.903 40.929 -2.026 RESID 67 (Y): H 9.237 9.237 8.486 0.751 RESID 68 (G): N 105.646 105.646 109.004 -3.358 RESID 68 (G): C 170.551 170.551 173.500 -2.949 RESID 68 (G): CA 41.569 41.569 44.242 -2.673 RESID 68 (G): H 8.928 8.928 8.674 0.254 RESID 69 (S): N 120.100 120.100 119.294 0.806 RESID 69 (S): HA 4.966 4.966 4.767 0.199 RESID 69 (S): C 174.219 174.219 175.647 -1.428 RESID 69 (S): CA 53.737 53.737 56.645 -2.908 RESID 69 (S): CB 63.042 63.042 64.847 -1.805 RESID 69 (S): H 9.608 9.608 8.527 1.081 RESID 70 (Q): N 127.339 127.339 124.550 2.789 RESID 70 (Q): HA 4.286 4.286 4.323 -0.037 RESID 70 (Q): C 173.241 173.241 177.067 -3.826 RESID 70 (Q): CA 56.139 56.139 58.083 -1.944 RESID 70 (Q): CB 27.092 27.092 28.999 -1.907 RESID 70 (Q): H 9.343 9.343 8.898 0.445 RESID 71 (T): N 108.100 108.100 112.959 -4.859 RESID 71 (T): HA 4.780 4.780 4.766 0.014 RESID 71 (T): CA 55.203 55.203 58.919 -3.716 RESID 71 (T): H 7.532 7.532 7.799 -0.267 RESID 72 (P): HA 4.173 4.173 4.280 -0.107 RESID 72 (P): C 172.920 172.920 175.489 -2.569 RESID 72 (P): CA 60.050 60.050 62.497 -2.447 RESID 72 (P): CB 26.678 26.678 32.153 -5.475 RESID 73 (N): N 119.200 119.200 119.367 -0.167 RESID 73 (N): CA 49.994 49.994 52.022 -2.028 RESID 73 (N): H 7.321 7.321 7.599 -0.278 RESID 74 (E): HA 4.130 4.130 3.915 0.215 RESID 74 (E): C 176.352 176.352 177.919 -1.567 RESID 74 (E): CA 57.131 57.131 58.948 -1.817 RESID 74 (E): CB 27.005 27.005 29.119 -2.114 RESID 74 (E): H 9.030 9.030 8.788 0.242 RESID 75 (E): N 119.200 119.200 119.086 0.114 RESID 75 (E): HA 4.206 4.206 4.099 0.107 RESID 75 (E): C 173.866 173.866 177.814 -3.948 RESID 75 (E): CA 56.343 56.343 58.111 -1.768 RESID 75 (E): CB 26.028 26.028 29.808 -3.780 RESID 75 (E): H 8.574 8.574 8.376 0.198 RESID 76 (C): N 113.800 113.800 115.851 -2.051 RESID 76 (C): HA 5.426 5.426 4.506 0.920 RESID 76 (C): C 170.849 170.849 174.754 -3.905 RESID 76 (C): CA 55.635 55.635 60.177 -4.542 RESID 76 (C): CB 26.036 26.036 27.986 -1.950 RESID 76 (C): H 7.727 7.727 7.368 0.359 RESID 77 (L): N 118.069 118.069 121.161 -3.092 RESID 77 (L): HA 4.555 4.555 3.781 0.774 RESID 77 (L): C 173.882 173.882 175.139 -1.257 RESID 77 (L): CA 51.793 51.793 55.293 -3.500 RESID 77 (L): CB 42.123 42.123 41.944 0.179 RESID 77 (L): H 6.241 6.241 6.895 -0.654 RESID 78 (F): N 122.377 122.377 121.271 1.106 RESID 78 (F): HA 5.169 5.169 5.401 -0.232 RESID 78 (F): C 171.853 171.853 174.820 -2.967 RESID 78 (F): CA 54.917 54.917 56.339 -1.422 RESID 78 (F): CB 40.597 40.597 43.524 -2.927 RESID 78 (F): H 9.067 9.067 8.163 0.904 RESID 79 (L): N 122.126 122.126 122.143 -0.017 RESID 79 (L): HA 4.686 4.686 4.890 -0.204 RESID 79 (L): C 173.055 173.055 176.170 -3.115 RESID 79 (L): CA 51.232 51.232 54.024 -2.792 RESID 79 (L): CB 38.511 38.511 43.114 -4.603 RESID 79 (L): H 9.958 9.958 9.274 0.684 RESID 80 (E): N 126.300 126.300 126.460 -0.160 RESID 80 (E): HA 4.832 4.832 4.682 0.150 RESID 80 (E): C 173.355 173.355 175.787 -2.432 RESID 80 (E): CA 52.558 52.558 56.376 -3.818 RESID 80 (E): CB 30.892 30.892 31.199 -0.307 RESID 80 (E): H 8.347 8.347 8.615 -0.268 RESID 81 (R): N 129.522 129.522 124.072 5.450 RESID 81 (R): HA 4.659 4.659 4.690 -0.031 RESID 81 (R): C 172.258 172.258 174.622 -2.364 RESID 81 (R): CA 52.288 52.288 53.788 -1.500 RESID 81 (R): CB 38.588 38.588 33.477 5.111 RESID 81 (R): H 8.840 8.840 8.469 0.371 RESID 82 (L): N 125.700 125.700 123.318 2.382 RESID 82 (L): HA 4.875 4.875 4.895 -0.020 RESID 82 (L): C 174.567 174.567 176.298 -1.731 RESID 82 (L): CA 52.631 52.631 53.879 -1.248 RESID 82 (L): CB 40.304 40.304 42.756 -2.452 RESID 82 (L): H 8.347 8.347 8.644 -0.297 RESID 83 (E): N 116.100 116.100 127.065 -10.965 RESID 83 (E): HA 4.974 4.974 4.565 0.409 RESID 83 (E): C 174.885 174.885 175.933 -1.048 RESID 83 (E): CA 51.723 51.723 55.495 -3.772 RESID 83 (E): CB 33.703 33.703 31.378 2.325 RESID 83 (E): H 7.204 7.204 8.435 -1.231 RESID 84 (E): N 120.300 120.300 124.159 -3.859 RESID 84 (E): HA 4.112 4.112 4.010 0.102 RESID 84 (E): C 174.261 174.261 175.577 -1.316 RESID 84 (E): CA 55.553 55.553 57.455 -1.901 RESID 84 (E): CB 27.117 27.117 28.302 -1.185 RESID 84 (E): H 8.626 8.626 9.162 -0.536 RESID 85 (N): N 114.800 114.800 113.533 1.267 RESID 85 (N): HA 4.343 4.343 4.391 -0.048 RESID 85 (N): C 172.203 172.203 174.337 -2.134 RESID 85 (N): CA 51.788 51.788 54.629 -2.841 RESID 85 (N): CB 35.301 35.301 37.812 -2.511 RESID 85 (N): H 8.429 8.429 8.673 -0.244 RESID 86 (H): N 108.737 108.737 115.703 -6.966 RESID 86 (H): HA 4.260 4.260 4.524 -0.264 RESID 86 (H): C 171.039 171.039 174.495 -3.456 RESID 86 (H): CA 55.255 55.255 57.258 -2.003 RESID 86 (H): CB 24.858 24.858 31.709 -6.851 RESID 86 (H): H 8.081 8.081 7.785 0.296 RESID 87 (Y): N 117.738 117.738 118.221 -0.483 RESID 87 (Y): HA 4.836 4.836 4.739 0.097 RESID 87 (Y): C 171.983 171.983 175.313 -3.330 RESID 87 (Y): CA 56.163 56.163 58.530 -2.367 RESID 87 (Y): CB 38.643 38.643 39.298 -0.655 RESID 87 (Y): H 7.632 7.632 7.779 -0.147 RESID 88 (N): N 118.891 118.891 118.534 0.357 RESID 88 (N): HA 5.837 5.837 5.447 0.390 RESID 88 (N): C 172.471 172.471 174.635 -2.164 RESID 88 (N): CA 50.063 50.063 52.742 -2.679 RESID 88 (N): CB 40.242 40.242 41.200 -0.958 RESID 88 (N): H 9.840 9.840 8.845 0.995 RESID 89 (T): N 108.521 108.521 114.429 -5.908 RESID 89 (T): HA 5.127 5.127 4.921 0.206 RESID 89 (T): C 170.548 170.548 173.322 -2.774 RESID 89 (T): CA 57.357 57.357 60.506 -3.149 RESID 89 (T): CB 70.868 70.868 71.672 -0.804 RESID 89 (T): H 8.380 8.380 8.223 0.157 RESID 90 (Y): N 119.000 119.000 125.334 -6.334 RESID 90 (Y): HA 5.472 5.472 5.260 0.212 RESID 90 (Y): C 172.442 172.442 175.235 -2.793 RESID 90 (Y): CA 55.106 55.106 56.916 -1.810 RESID 90 (Y): CB 39.047 39.047 39.906 -0.858 RESID 90 (Y): H 10.247 10.247 9.149 1.098 RESID 91 (I): N 122.546 122.546 122.487 0.059 RESID 91 (I): HA 4.673 4.673 4.497 0.176 RESID 91 (I): C 172.924 172.924 175.789 -2.865 RESID 91 (I): CA 56.346 56.346 60.159 -3.813 RESID 91 (I): CB 36.627 36.627 40.609 -3.982 RESID 91 (I): H 8.781 8.781 9.019 -0.238 RESID 92 (S): N 120.200 120.200 119.983 0.217 RESID 92 (S): HA 4.016 4.016 4.523 -0.507 RESID 92 (S): C 172.863 172.863 174.350 -1.487 RESID 92 (S): CA 55.781 55.781 58.334 -2.553 RESID 92 (S): CB 62.382 62.382 64.329 -1.947 RESID 92 (S): H 8.191 8.191 8.279 -0.088 RESID 93 (K): N 130.618 130.618 127.316 3.302 RESID 93 (K): HA 3.779 3.779 3.932 -0.153 RESID 93 (K): C 176.938 176.938 178.647 -1.709 RESID 93 (K): CA 57.942 57.942 59.317 -1.375 RESID 93 (K): CB 30.889 30.889 32.566 -1.677 RESID 93 (K): H 7.993 7.993 7.911 0.082 RESID 94 (K): N 120.044 120.044 117.224 2.820 RESID 94 (K): HA 3.851 3.851 3.961 -0.110 RESID 94 (K): C 174.491 174.491 177.589 -3.098 RESID 94 (K): CA 55.868 55.868 57.528 -1.660 RESID 94 (K): CB 30.329 30.329 32.257 -1.928 RESID 94 (K): H 8.616 8.616 8.066 0.550 RESID 95 (H): N 114.486 114.486 117.967 -3.481 RESID 95 (H): HA 4.604 4.604 4.541 0.063 RESID 95 (H): C 173.734 173.734 173.632 0.102 RESID 95 (H): CA 51.180 51.180 54.528 -3.348 RESID 95 (H): CB 26.844 26.844 28.119 -1.275 RESID 95 (H): H 7.249 7.249 7.555 -0.306 RESID 96 (A): N 125.204 125.204 123.730 1.474 RESID 96 (A): HA 4.131 4.131 4.286 -0.155 RESID 96 (A): C 178.508 178.508 179.195 -0.687 RESID 96 (A): CA 53.758 53.758 53.968 -0.210 RESID 96 (A): CB 16.578 16.578 19.764 -3.186 RESID 96 (A): H 7.104 7.104 7.531 -0.427 RESID 97 (E): N 118.007 118.007 119.585 -1.578 RESID 97 (E): HA 4.063 4.063 4.057 0.006 RESID 97 (E): C 174.813 174.813 177.562 -2.749 RESID 97 (E): CA 56.153 56.153 58.458 -2.305 RESID 97 (E): CB 26.241 26.241 28.620 -2.379 RESID 97 (E): H 8.857 8.857 8.757 0.100 RESID 98 (K): N 116.241 116.241 117.339 -1.098 RESID 98 (K): HA 4.280 4.280 4.406 -0.126 RESID 98 (K): C 173.361 173.361 175.238 -1.877 RESID 98 (K): CA 52.852 52.852 55.837 -2.985 RESID 98 (K): CB 29.959 29.959 32.239 -2.280 RESID 98 (K): H 7.196 7.196 7.769 -0.573 RESID 99 (N): N 113.000 113.000 116.040 -3.040 RESID 99 (N): HA 3.772 3.772 4.151 -0.379 RESID 99 (N): C 170.506 170.506 174.038 -3.532 RESID 99 (N): CA 52.240 52.240 53.889 -1.649 RESID 99 (N): CB 35.289 35.289 36.935 -1.646 RESID 99 (N): H 7.842 7.842 7.552 0.290 RESID 100 (W): N 116.000 116.000 120.212 -4.212 RESID 100 (W): HA 4.816 4.816 5.003 -0.187 RESID 100 (W): C 171.701 171.701 175.263 -3.562 RESID 100 (W): CA 53.179 53.179 54.580 -1.401 RESID 100 (W): CB 28.228 28.228 28.676 -0.448 RESID 100 (W): H 6.369 6.369 7.574 -1.205 RESID 101 (F): N 124.185 124.185 121.171 3.014 RESID 101 (F): HA 5.373 5.373 5.169 0.204 RESID 101 (F): C 175.044 175.044 175.881 -0.837 RESID 101 (F): CA 55.472 55.472 56.950 -1.478 RESID 101 (F): CB 39.220 39.220 41.192 -1.972 RESID 101 (F): H 8.026 8.026 7.869 0.157 RESID 102 (V): N 120.282 120.282 119.594 0.688 RESID 102 (V): HA 3.939 3.939 4.284 -0.345 RESID 102 (V): C 174.220 174.220 175.200 -0.980 RESID 102 (V): CA 60.975 60.975 62.420 -1.445 RESID 102 (V): CB 30.243 30.243 32.726 -2.483 RESID 102 (V): H 8.499 8.499 8.168 0.331 RESID 103 (G): N 114.668 114.668 112.663 2.005 RESID 103 (G): C 169.388 169.388 172.248 -2.860 RESID 103 (G): CA 43.802 43.802 45.000 -1.198 RESID 103 (G): H 8.996 8.996 8.146 0.850 RESID 104 (L): N 119.100 119.100 120.180 -1.080 RESID 104 (L): HA 4.959 4.959 4.727 0.232 RESID 104 (L): C 174.252 174.252 175.628 -1.376 RESID 104 (L): CA 51.207 51.207 53.747 -2.540 RESID 104 (L): CB 43.579 43.579 45.988 -2.409 RESID 104 (L): H 8.118 8.118 7.841 0.277 RESID 105 (K): N 118.900 118.900 121.628 -2.728 RESID 105 (K): HA 4.215 4.215 4.177 0.038 RESID 105 (K): C 176.404 176.404 177.885 -1.481 RESID 105 (K): CA 54.035 54.035 56.361 -2.326 RESID 105 (K): H 8.847 8.847 8.613 0.234 RESID 106 (K): N 122.172 122.172 120.051 2.121 RESID 106 (K): HA 3.624 3.624 3.934 -0.310 RESID 106 (K): C 174.499 174.499 177.654 -3.155 RESID 106 (K): CA 57.672 57.672 59.267 -1.595 RESID 106 (K): CB 29.780 29.780 32.402 -2.622 RESID 106 (K): H 8.980 8.980 8.536 0.444 RESID 107 (N): N 112.743 112.743 114.031 -1.288 RESID 107 (N): HA 4.678 4.678 4.536 0.142 RESID 107 (N): C 174.511 174.511 176.170 -1.659 RESID 107 (N): CA 49.523 49.523 54.823 -5.300 RESID 107 (N): CB 35.121 35.121 38.477 -3.356 RESID 107 (N): H 7.352 7.352 8.093 -0.741 RESID 108 (G): N 109.900 109.900 103.824 6.076 RESID 108 (G): C 169.305 169.305 174.184 -4.879 RESID 108 (G): CA 42.207 42.207 44.409 -2.202 RESID 108 (G): H 7.656 7.656 7.821 -0.165 RESID 109 (S): N 112.357 112.357 120.349 -7.992 RESID 109 (S): HA 4.755 4.755 4.367 0.388 RESID 109 (S): C 171.244 171.244 174.376 -3.132 RESID 109 (S): CA 55.139 55.139 60.263 -5.124 RESID 109 (S): CB 62.749 62.749 63.800 -1.051 RESID 109 (S): H 7.280 7.280 8.251 -0.971 RESID 110 (C): N 119.883 119.883 121.138 -1.255 RESID 110 (C): HA 4.296 4.296 4.534 -0.238 RESID 110 (C): C 172.131 172.131 175.082 -2.951 RESID 110 (C): CA 57.858 57.858 57.669 0.189 RESID 110 (C): CB 37.322 37.322 28.652 8.670 RESID 110 (C): H 9.070 9.070 8.649 0.421 RESID 111 (K): N 128.642 128.642 122.959 5.683 RESID 111 (K): HA 4.380 4.380 4.331 0.049 RESID 111 (K): C 172.265 172.265 176.540 -4.275 RESID 111 (K): CA 52.117 52.117 55.343 -3.225 RESID 111 (K): CB 30.980 30.980 33.113 -2.133 RESID 111 (K): H 8.095 8.095 8.290 -0.195 RESID 112 (R): N 124.700 124.700 121.482 3.218 RESID 112 (R): HA 4.252 4.252 4.562 -0.310 RESID 112 (R): C 175.240 175.240 178.045 -2.805 RESID 112 (R): CA 54.295 54.295 55.830 -1.535 RESID 112 (R): CB 28.927 28.927 31.639 -2.712 RESID 112 (R): H 8.566 8.566 8.310 0.256 RESID 113 (G): N 106.636 106.636 109.637 -3.001 RESID 113 (G): C 169.610 169.610 172.841 -3.231 RESID 113 (G): CA 44.552 44.552 46.329 -1.777 RESID 113 (G): H 9.408 9.408 7.952 1.456 RESID 114 (P): HA 4.321 4.321 4.005 0.316 RESID 114 (P): C 174.543 174.543 178.038 -3.495 RESID 114 (P): CA 62.529 62.529 64.244 -1.715 RESID 115 (R): N 114.500 114.500 114.689 -0.189 RESID 115 (R): HA 4.508 4.508 4.216 0.292 RESID 115 (R): C 174.680 174.680 176.533 -1.853 RESID 115 (R): CA 52.011 52.011 57.176 -5.165 RESID 115 (R): CB 27.143 27.143 30.188 -3.045 RESID 115 (R): H 8.067 8.067 8.240 -0.173 RESID 116 (T): N 111.716 111.716 111.774 -0.058 RESID 116 (T): HA 5.198 5.198 4.727 0.471 RESID 116 (T): C 172.573 172.573 174.561 -1.988 RESID 116 (T): CA 58.712 58.712 61.667 -2.955 RESID 116 (T): CB 70.086 70.086 70.034 0.052 RESID 116 (T): H 7.643 7.643 7.382 0.261 RESID 117 (H): N 112.914 112.914 121.467 -8.553 RESID 117 (H): HA 4.868 4.868 5.071 -0.203 RESID 117 (H): C 170.344 170.344 173.802 -3.458 RESID 117 (H): CA 53.291 53.291 54.486 -1.196 RESID 117 (H): CB 29.133 29.133 30.691 -1.558 RESID 117 (H): H 7.091 7.091 7.992 -0.901 RESID 118 (Y): N 123.051 123.051 119.931 3.120 RESID 118 (Y): HA 3.897 3.897 4.002 -0.105 RESID 118 (Y): C 174.446 174.446 177.793 -3.347 RESID 118 (Y): CA 58.801 58.801 59.949 -1.147 RESID 118 (Y): CB 29.959 29.959 38.425 -8.466 RESID 118 (Y): H 9.020 9.020 8.767 0.253 RESID 119 (G): N 116.885 116.885 110.331 6.554 RESID 119 (G): C 172.439 172.439 174.396 -1.957 RESID 119 (G): CA 42.599 42.599 44.840 -2.241 RESID 119 (G): H 7.999 7.999 8.695 -0.696 RESID 120 (Q): N 118.266 118.266 119.949 -1.683 RESID 120 (Q): HA 4.262 4.262 4.230 0.032 RESID 120 (Q): C 174.995 174.995 175.352 -0.357 RESID 120 (Q): CA 52.617 52.617 55.612 -2.995 RESID 120 (Q): CB 27.324 27.324 29.321 -1.997 RESID 120 (Q): H 7.003 7.003 7.633 -0.630 RESID 121 (K): N 121.222 121.222 119.633 1.589 RESID 121 (K): HA 3.809 3.809 4.073 -0.264 RESID 121 (K): C 172.702 172.702 178.483 -5.781 RESID 121 (K): CA 56.243 56.243 57.250 -1.007 RESID 121 (K): CB 29.598 29.598 32.565 -2.967 RESID 121 (K): H 8.477 8.477 8.469 0.008 RESID 122 (A): N 116.019 116.019 122.418 -6.399 RESID 122 (A): HA 3.947 3.947 3.923 0.024 RESID 122 (A): C 172.756 172.756 178.832 -6.076 RESID 122 (A): CA 52.338 52.338 54.566 -2.228 RESID 122 (A): CB 18.675 18.675 18.340 0.335 RESID 122 (A): H 7.526 7.526 7.859 -0.333 RESID 123 (I): N 101.200 101.200 111.113 -9.913 RESID 123 (I): HA 5.184 5.184 4.332 0.852 RESID 123 (I): C 172.790 172.790 174.790 -2.000 RESID 123 (I): CA 57.297 57.297 61.053 -3.756 RESID 123 (I): CB 35.425 35.425 37.501 -2.076 RESID 123 (I): H 5.794 5.794 7.560 -1.766 RESID 124 (L): N 121.554 121.554 120.996 0.558 RESID 124 (L): HA 4.597 4.597 4.178 0.419 RESID 124 (L): C 173.411 173.411 175.536 -2.125 RESID 124 (L): CA 51.686 51.686 55.155 -3.469 RESID 124 (L): CB 39.622 39.622 41.864 -2.242 RESID 124 (L): H 6.716 6.716 6.846 -0.130 RESID 125 (F): N 121.900 121.900 119.696 2.204 RESID 125 (F): HA 5.612 5.612 5.459 0.153 RESID 125 (F): C 172.768 172.768 174.859 -2.091 RESID 125 (F): CA 54.604 54.604 56.505 -1.901 RESID 125 (F): CB 41.692 41.692 44.093 -2.401 RESID 125 (F): H 9.226 9.226 8.103 1.123 RESID 126 (L): N 125.427 125.427 122.119 3.308 RESID 126 (L): CA 48.875 48.875 52.443 -3.568 RESID 126 (L): H 9.932 9.932 8.666 1.266 RESID 127 (P): HA 5.587 5.587 4.783 0.804 RESID 127 (P): C 174.541 174.541 176.305 -1.764 RESID 127 (P): CA 58.907 58.907 62.592 -3.685 RESID 127 (P): CB 28.730 28.730 31.358 -2.628 RESID 128 (L): N 129.196 129.196 126.509 2.687 RESID 128 (L): C 175.960 175.960 174.859 1.101 RESID 128 (L): CA 49.523 49.523 51.822 -2.299 RESID 128 (L): H 9.674 9.674 8.254 1.420 RESID 129 (P): HA 4.710 4.710 4.489 0.221 RESID 129 (P): C 174.414 174.414 176.743 -2.329 RESID 129 (P): CA 60.043 60.043 62.417 -2.374 RESID 129 (P): CB 29.800 29.800 32.207 -2.407 N HA C CA CB H RESID 3 (K): 11.253 -0.026 ----- -1.781 ----- 0.391 RESID 4 (P): ----- 0.234 -3.454 -2.043 -1.491 ----- RESID 5 (K): 0.052 -0.034 -4.014 -2.648 -2.232 1.479 RESID 6 (L): -4.274 0.312 -1.672 -3.725 -2.166 0.109 RESID 7 (L): 1.070 0.421 -3.349 -0.534 ----- 1.333 RESID 8 (Y): -2.125 -0.383 -3.614 -2.116 -2.567 0.205 RESID 9 (C): 3.439 -0.428 -2.520 -1.899 -3.415 1.044 RESID 10 (S): -0.512 -0.353 -3.198 -1.883 -1.537 -0.233 RESID 11 (N): 0.355 -0.216 ----- -2.692 ----- -0.309 RESID 12 (G): 3.834 ----- -2.173 -3.103 ----- -0.352 RESID 13 (G): 1.134 ----- -2.329 -0.157 ----- -0.938 RESID 14 (H): -2.391 -1.017 -1.978 -0.360 -1.501 -1.142 RESID 15 (F): 2.029 0.067 -1.914 -2.652 -3.519 0.424 RESID 16 (L): 0.325 -0.015 -3.748 -0.814 -1.166 -0.118 RESID 17 (R): -0.763 -0.333 -3.254 -1.147 -1.162 1.266 RESID 18 (I): -5.649 0.252 -0.857 -2.671 ----- -0.998 RESID 19 (L): 0.218 ----- ----- -2.296 ----- 0.991 RESID 20 (P): ----- -0.013 -2.586 -2.273 -2.311 ----- RESID 21 (D): -1.904 0.013 -2.287 -3.160 -3.325 -0.807 RESID 22 (G): -0.447 ----- -0.829 -1.466 ----- 0.626 RESID 23 (T): 0.430 -0.149 -2.929 -0.446 -4.089 0.301 RESID 24 (V): -5.848 0.293 -3.347 -3.719 -0.160 -0.556 RESID 25 (D): 5.741 -0.532 -4.738 -1.798 -5.617 0.369 RESID 26 (G): -3.561 ----- -3.442 -2.100 ----- -0.549 RESID 27 (T): -3.667 0.220 -4.999 -2.955 -3.476 0.382 RESID 28 (R): 1.194 0.353 -3.444 -2.218 6.511 0.193 RESID 29 (D): 1.098 -0.014 -3.979 -4.114 -3.416 0.581 RESID 30 (R): 2.068 -0.419 -3.495 -2.151 -2.653 -0.252 RESID 31 (S): -1.967 -0.118 -1.679 -2.164 -0.327 0.455 RESID 32 (D): 2.419 -0.509 -1.123 0.388 -1.947 -0.491 RESID 33 (Q): 5.378 -0.326 -0.920 -1.039 -2.809 0.185 RESID 34 (H): 0.434 0.186 -4.030 -1.125 -4.240 1.099 RESID 35 (I): -6.235 0.494 -3.060 -2.436 -2.655 -0.741 RESID 36 (Q): -0.255 0.094 -1.771 -1.562 -3.067 -0.634 RESID 37 (L): 2.246 0.450 -2.329 -2.115 -2.552 1.336 RESID 38 (Q): -1.356 -0.016 -1.467 -2.727 -0.780 0.934 RESID 39 (L): 3.470 0.215 -2.225 -1.058 -2.652 0.225 RESID 40 (S): -1.517 -0.358 -3.325 -2.108 -19.019 0.364 RESID 41 (A): -2.993 0.069 -2.158 -1.628 7.428 -0.530 RESID 42 (E): 2.249 -0.037 -2.700 -2.719 -2.415 -0.654 RESID 43 (S): -0.665 -0.161 -2.190 -2.518 -3.535 0.221 RESID 44 (V): -1.281 -0.045 -1.294 -0.423 -1.378 -0.234 RESID 45 (G): -0.620 ----- -2.595 -1.321 ----- 0.727 RESID 46 (E): -3.278 0.592 -2.150 -3.992 -1.018 -0.212 RESID 47 (V): -3.180 0.491 -1.078 -3.059 -1.551 0.667 RESID 48 (Y): -3.727 0.331 -2.110 -3.186 -2.445 -0.300 RESID 49 (I): -0.975 -0.032 -3.638 -1.157 3.106 1.177 RESID 50 (K): -3.625 0.120 -1.732 -3.062 -0.534 1.113 RESID 51 (S): -0.398 -0.093 -0.707 -2.086 -3.791 0.806 RESID 52 (T): 6.198 -0.293 -2.308 -1.496 -3.542 -0.221 RESID 53 (E): 0.929 0.078 -2.608 -2.479 -1.569 -0.071 RESID 54 (T): -9.551 0.423 -1.677 -4.312 -0.667 -0.127 RESID 55 (G): 1.814 ----- -2.765 -1.056 ----- -0.565 RESID 56 (Q): -3.283 -0.342 -3.128 -0.488 -1.462 -0.218 RESID 57 (Y): -1.187 -0.658 -2.466 -4.639 0.673 0.428 RESID 58 (L): -0.872 -0.209 -3.018 -2.291 -2.361 0.630 RESID 59 (A): -1.088 0.321 -2.433 -1.780 -1.047 0.246 RESID 60 (M): -6.344 -0.085 -1.436 -2.184 -0.944 -0.897 RESID 61 (D): 3.226 -0.121 -1.445 -2.275 -2.849 0.948 RESID 62 (T): -4.608 -0.151 -3.438 -2.359 -2.205 -0.722 RESID 63 (D): -1.379 0.249 -1.696 -4.210 -2.248 0.391 RESID 64 (G): 3.505 ----- -2.021 -1.561 ----- -0.143 RESID 65 (L): 2.450 -0.226 -1.223 -1.174 -5.197 0.456 RESID 66 (L): 1.838 0.396 -2.463 -2.594 -2.014 -1.484 RESID 67 (Y): -0.595 0.047 -4.222 -2.216 -2.026 0.751 RESID 68 (G): -3.358 ----- -2.949 -2.673 ----- 0.254 RESID 69 (S): 0.806 0.199 -1.428 -2.908 -1.805 1.081 RESID 70 (Q): 2.789 -0.037 -3.826 -1.944 -1.907 0.445 RESID 71 (T): -4.859 0.014 ----- -3.716 ----- -0.267 RESID 72 (P): ----- -0.107 -2.569 -2.447 -5.475 ----- RESID 73 (N): -0.167 ----- ----- -2.028 ----- -0.278 RESID 74 (E): ----- 0.215 -1.567 -1.817 -2.114 0.242 RESID 75 (E): 0.114 0.107 -3.948 -1.768 -3.780 0.198 RESID 76 (C): -2.051 0.920 -3.905 -4.542 -1.950 0.359 RESID 77 (L): -3.092 0.774 -1.257 -3.500 0.179 -0.654 RESID 78 (F): 1.106 -0.232 -2.967 -1.422 -2.927 0.904 RESID 79 (L): -0.017 -0.204 -3.115 -2.792 -4.603 0.684 RESID 80 (E): -0.160 0.150 -2.432 -3.818 -0.307 -0.268 RESID 81 (R): 5.450 -0.031 -2.364 -1.500 5.111 0.371 RESID 82 (L): 2.382 -0.020 -1.731 -1.248 -2.452 -0.297 RESID 83 (E): -10.965 0.409 -1.048 -3.772 2.325 -1.231 RESID 84 (E): -3.859 0.102 -1.316 -1.901 -1.185 -0.536 RESID 85 (N): 1.267 -0.048 -2.134 -2.841 -2.511 -0.244 RESID 86 (H): -6.966 -0.264 -3.456 -2.003 -6.851 0.296 RESID 87 (Y): -0.483 0.097 -3.330 -2.367 -0.655 -0.147 RESID 88 (N): 0.357 0.390 -2.164 -2.679 -0.958 0.995 RESID 89 (T): -5.908 0.206 -2.774 -3.149 -0.804 0.157 RESID 90 (Y): -6.334 0.212 -2.793 -1.810 -0.858 1.098 RESID 91 (I): 0.059 0.176 -2.865 -3.813 -3.982 -0.238 RESID 92 (S): 0.217 -0.507 -1.487 -2.553 -1.947 -0.088 RESID 93 (K): 3.302 -0.153 -1.709 -1.375 -1.677 0.082 RESID 94 (K): 2.820 -0.110 -3.098 -1.660 -1.928 0.550 RESID 95 (H): -3.481 0.063 0.102 -3.348 -1.275 -0.306 RESID 96 (A): 1.474 -0.155 -0.687 -0.210 -3.186 -0.427 RESID 97 (E): -1.578 0.006 -2.749 -2.305 -2.379 0.100 RESID 98 (K): -1.098 -0.126 -1.877 -2.985 -2.280 -0.573 RESID 99 (N): -3.040 -0.379 -3.532 -1.649 -1.646 0.290 RESID 100 (W): -4.212 -0.187 -3.562 -1.401 -0.448 -1.205 RESID 101 (F): 3.014 0.204 -0.837 -1.478 -1.972 0.157 RESID 102 (V): 0.688 -0.345 -0.980 -1.445 -2.483 0.331 RESID 103 (G): 2.005 ----- -2.860 -1.198 ----- 0.850 RESID 104 (L): -1.080 0.232 -1.376 -2.540 -2.409 0.277 RESID 105 (K): -2.728 0.038 -1.481 -2.326 ----- 0.234 RESID 106 (K): 2.121 -0.310 -3.155 -1.595 -2.622 0.444 RESID 107 (N): -1.288 0.142 -1.659 -5.300 -3.356 -0.741 RESID 108 (G): 6.076 ----- -4.879 -2.202 ----- -0.165 RESID 109 (S): -7.992 0.388 -3.132 -5.124 -1.051 -0.971 RESID 110 (C): -1.255 -0.238 -2.951 0.189 8.670 0.421 RESID 111 (K): 5.683 0.049 -4.275 -3.225 -2.133 -0.195 RESID 112 (R): 3.218 -0.310 -2.805 -1.535 -2.712 0.256 RESID 113 (G): -3.001 ----- -3.231 -1.777 ----- 1.456 RESID 114 (P): ----- 0.316 -3.495 -1.715 ----- ----- RESID 115 (R): -0.189 0.292 -1.853 -5.165 -3.045 -0.173 RESID 116 (T): -0.058 0.471 -1.988 -2.955 0.052 0.261 RESID 117 (H): -8.553 -0.203 -3.458 -1.196 -1.558 -0.901 RESID 118 (Y): 3.120 -0.105 -3.347 -1.147 -8.466 0.253 RESID 119 (G): 6.554 ----- -1.957 -2.241 ----- -0.696 RESID 120 (Q): -1.683 0.032 -0.357 -2.995 -1.997 -0.630 RESID 121 (K): 1.589 -0.264 -5.781 -1.007 -2.967 0.008 RESID 122 (A): -6.399 0.024 -6.076 -2.228 0.335 -0.333 RESID 123 (I): -9.913 0.852 -2.000 -3.756 -2.076 -1.766 RESID 124 (L): 0.558 0.419 -2.125 -3.469 -2.242 -0.130 RESID 125 (F): 2.204 0.153 -2.091 -1.901 -2.401 1.123 RESID 126 (L): 3.308 ----- ----- -3.568 ----- 1.266 RESID 127 (P): ----- 0.804 -1.764 -3.685 -2.628 ----- RESID 128 (L): 2.687 ----- 1.101 -2.299 ----- 1.420 RESID 129 (P): ----- 0.221 -2.329 -2.374 -2.407 ----- DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 121 Average Difference: 0.528 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 133 Average Difference: -0.031 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 2.745 ppm Count: 122 Average Difference: 2.500 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 2.561 ppm Count: 128 Average Difference: 2.297 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 3.508 ppm Count: 104 Average Difference: 1.987 +/- 2.905 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 122 Average Difference: -0.094 +/- 0.679 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.910 -0.910 RESID 2 (K): HA 4.270 4.270 4.480 -0.210 RESID 2 (K): C 174.300 174.300 175.992 -1.692 RESID 2 (K): CA 51.913 51.913 56.063 -4.150 RESID 2 (K): H 7.955 7.955 8.162 -0.207 RESID 3 (K): N 131.140 131.140 122.327 8.813 RESID 3 (K): HA 4.600 4.600 4.617 -0.017 RESID 3 (K): CA 51.900 51.900 54.009 -2.109 RESID 3 (K): H 8.060 8.060 7.805 0.255 RESID 4 (P): HA 4.716 4.716 4.336 0.380 RESID 4 (P): C 172.359 172.359 176.015 -3.656 RESID 4 (P): CA 60.687 60.687 63.098 -2.411 RESID 4 (P): CB 30.627 30.627 32.052 -1.425 RESID 5 (K): N 119.100 119.100 119.666 -0.566 RESID 5 (K): HA 5.062 5.062 4.973 0.089 RESID 5 (K): C 171.776 171.776 175.612 -3.836 RESID 5 (K): CA 51.445 51.445 54.169 -2.724 RESID 5 (K): CB 34.945 34.945 37.217 -2.272 RESID 5 (K): H 9.357 9.357 8.233 1.124 RESID 6 (L): N 117.400 117.400 122.178 -4.778 RESID 6 (L): HA 4.984 4.984 4.758 0.226 RESID 6 (L): C 174.676 174.676 176.326 -1.650 RESID 6 (L): CA 50.259 50.259 53.813 -3.554 RESID 6 (L): CB 41.472 41.472 43.651 -2.179 RESID 6 (L): H 8.944 8.944 8.751 0.193 RESID 7 (L): N 125.000 125.000 124.526 0.474 RESID 7 (L): HA 5.083 5.083 4.621 0.462 RESID 7 (L): C 172.290 172.290 175.907 -3.617 RESID 7 (L): CA 53.596 53.596 54.036 -0.440 RESID 7 (L): H 10.297 10.297 8.786 1.511 RESID 8 (Y): N 125.000 125.000 126.261 -1.261 RESID 8 (Y): HA 4.592 4.592 4.623 -0.031 RESID 8 (Y): C 171.270 171.270 174.876 -3.606 RESID 8 (Y): CA 54.761 54.761 57.302 -2.541 RESID 8 (Y): CB 37.988 37.988 40.419 -2.431 RESID 8 (Y): H 8.483 8.483 8.384 0.099 RESID 9 (C): N 130.104 130.104 126.489 3.615 RESID 9 (C): HA 4.163 4.163 4.479 -0.316 RESID 9 (C): C 172.619 172.619 175.471 -2.852 RESID 9 (C): CA 55.588 55.588 57.899 -2.311 RESID 9 (C): CB 26.864 26.864 30.072 -3.208 RESID 9 (C): H 9.235 9.235 7.734 1.501 RESID 10 (S): N 122.600 122.600 121.178 1.422 RESID 10 (S): HA 3.920 3.920 4.291 -0.371 RESID 10 (S): C 172.210 172.210 175.316 -3.106 RESID 10 (S): CA 57.853 57.853 59.603 -1.750 RESID 10 (S): CB 61.820 61.820 63.512 -1.692 RESID 10 (S): H 8.173 8.173 8.339 -0.166 RESID 11 (N): N 119.550 119.550 119.937 -0.387 RESID 11 (N): HA 4.360 4.360 4.513 -0.153 RESID 11 (N): CA 52.430 52.430 55.310 -2.880 RESID 11 (N): H 7.450 7.450 7.938 -0.488 RESID 12 (G): N 109.300 109.300 104.285 5.015 RESID 12 (G): C 171.806 171.806 173.835 -2.029 RESID 12 (G): CA 41.915 41.915 44.949 -3.034 RESID 12 (G): H 7.096 7.096 7.846 -0.750 RESID 13 (G): N 109.300 109.300 108.294 1.006 RESID 13 (G): C 170.445 170.445 172.325 -1.880 RESID 13 (G): CA 44.272 44.272 44.221 0.051 RESID 13 (G): H 7.096 7.096 8.031 -0.935 RESID 14 (H): N 113.600 113.600 116.901 -3.301 RESID 14 (H): HA 4.104 4.104 5.032 -0.928 RESID 14 (H): C 171.281 171.281 173.741 -2.460 RESID 14 (H): CA 54.319 54.319 54.636 -0.317 RESID 14 (H): CB 31.792 31.792 32.893 -1.101 RESID 14 (H): H 6.302 6.302 7.453 -1.151 RESID 15 (F): N 120.700 120.700 120.967 -0.267 RESID 15 (F): HA 5.390 5.390 5.089 0.301 RESID 15 (F): C 173.938 173.938 176.158 -2.220 RESID 15 (F): CA 54.273 54.273 57.673 -3.400 RESID 15 (F): CB 37.632 37.632 40.209 -2.577 RESID 15 (F): H 9.298 9.298 8.986 0.312 RESID 16 (L): N 124.700 124.700 125.139 -0.439 RESID 16 (L): HA 4.394 4.394 4.343 0.051 RESID 16 (L): C 171.758 171.758 175.459 -3.701 RESID 16 (L): CA 54.440 54.440 55.444 -1.004 RESID 16 (L): CB 41.301 41.301 42.195 -0.894 RESID 16 (L): H 8.480 8.480 8.481 -0.001 RESID 17 (R): N 126.971 126.971 127.124 -0.153 RESID 17 (R): HA 4.715 4.715 4.761 -0.046 RESID 17 (R): C 171.302 171.302 174.471 -3.169 RESID 17 (R): CA 53.301 53.301 54.391 -1.090 RESID 17 (R): CB 32.620 32.620 33.963 -1.343 RESID 17 (R): H 9.339 9.339 8.197 1.142 RESID 18 (I): N 120.966 120.966 124.922 -3.956 RESID 18 (I): HA 4.563 4.563 4.496 0.067 RESID 18 (I): C 173.747 173.747 174.671 -0.924 RESID 18 (I): CA 57.903 57.903 60.375 -2.472 RESID 18 (I): H 6.989 6.989 8.029 -1.040 RESID 19 (L): N 128.097 128.097 127.331 0.766 RESID 19 (L): CA 51.419 51.419 53.250 -1.831 RESID 19 (L): H 8.940 8.940 8.066 0.874 RESID 20 (P): HA 4.319 4.319 4.290 0.029 RESID 20 (P): C 173.966 173.966 176.508 -2.542 RESID 20 (P): CA 62.710 62.710 65.034 -2.324 RESID 20 (P): CB 29.518 29.518 31.753 -2.235 RESID 21 (D): N 114.000 114.000 115.756 -1.756 RESID 21 (D): HA 4.513 4.513 4.496 0.017 RESID 21 (D): C 174.570 174.570 176.886 -2.316 RESID 21 (D): CA 51.361 51.361 54.545 -3.184 RESID 21 (D): CB 37.419 37.419 40.774 -3.355 RESID 21 (D): H 7.415 7.415 8.227 -0.812 RESID 22 (G): N 109.100 109.100 109.949 -0.849 RESID 22 (G): C 172.565 172.565 173.394 -0.829 RESID 22 (G): CA 43.166 43.166 44.680 -1.514 RESID 22 (G): H 8.404 8.404 7.797 0.607 RESID 23 (T): N 116.800 116.800 116.447 0.353 RESID 23 (T): HA 4.489 4.489 4.668 -0.179 RESID 23 (T): C 170.170 170.170 172.791 -2.621 RESID 23 (T): CA 61.304 61.304 61.569 -0.265 RESID 23 (T): CB 67.455 67.455 71.833 -4.378 RESID 23 (T): H 7.894 7.894 7.597 0.297 RESID 24 (V): N 123.100 123.100 128.361 -5.261 RESID 24 (V): HA 5.084 5.084 4.917 0.167 RESID 24 (V): C 171.629 171.629 174.758 -3.129 RESID 24 (V): CA 58.203 58.203 61.439 -3.236 RESID 24 (V): CB 31.847 31.847 32.098 -0.251 RESID 24 (V): H 7.792 7.792 8.512 -0.720 RESID 25 (D): N 131.200 131.200 124.300 6.900 RESID 25 (D): HA 4.313 4.313 4.792 -0.479 RESID 25 (D): C 170.281 170.281 174.418 -4.137 RESID 25 (D): CA 50.847 50.847 52.541 -1.694 RESID 25 (D): CB 38.730 38.730 44.532 -5.802 RESID 25 (D): H 8.906 8.906 8.174 0.732 RESID 26 (G): N 102.500 102.500 105.679 -3.179 RESID 26 (G): C 169.975 169.975 173.296 -3.321 RESID 26 (G): CA 42.057 42.057 44.039 -1.982 RESID 26 (G): H 7.891 7.891 8.003 -0.112 RESID 27 (T): N 112.700 112.700 116.216 -3.516 RESID 27 (T): HA 5.189 5.189 4.979 0.210 RESID 27 (T): C 170.554 170.554 175.252 -4.698 RESID 27 (T): CA 56.740 56.740 60.045 -3.305 RESID 27 (T): CB 67.326 67.326 70.718 -3.392 RESID 27 (T): H 8.529 8.529 8.099 0.430 RESID 28 (R): N 127.500 127.500 125.463 2.037 RESID 28 (R): HA 4.691 4.691 4.457 0.234 RESID 28 (R): C 173.450 173.450 176.318 -2.868 RESID 28 (R): CA 54.938 54.938 56.926 -1.988 RESID 28 (R): CB 37.260 37.260 30.543 6.717 RESID 28 (R): H 8.993 8.993 8.887 0.106 RESID 29 (D): N 121.000 121.000 121.038 -0.038 RESID 29 (D): HA 4.661 4.661 4.622 0.039 RESID 29 (D): C 172.275 172.275 176.336 -4.061 RESID 29 (D): CA 50.779 50.779 55.000 -4.221 RESID 29 (D): CB 38.511 38.511 41.855 -3.344 RESID 29 (D): H 8.323 8.323 7.689 0.634 RESID 30 (R): N 126.100 126.100 125.252 0.848 RESID 30 (R): HA 3.592 3.592 3.982 -0.390 RESID 30 (R): C 173.454 173.454 177.011 -3.557 RESID 30 (R): CA 54.924 54.924 57.147 -2.223 RESID 30 (R): CB 28.367 28.367 30.905 -2.538 RESID 30 (R): H 8.342 8.342 8.506 -0.164 RESID 31 (S): N 113.600 113.600 115.564 -1.964 RESID 31 (S): HA 4.397 4.397 4.500 -0.103 RESID 31 (S): C 171.758 171.758 173.235 -1.477 RESID 31 (S): CA 55.918 55.918 58.041 -2.123 RESID 31 (S): CB 61.807 61.807 62.570 -0.763 RESID 31 (S): H 8.379 8.379 7.930 0.449 RESID 32 (D): N 125.000 125.000 122.700 2.300 RESID 32 (D): HA 4.276 4.276 4.776 -0.500 RESID 32 (D): C 174.497 174.497 175.577 -1.080 RESID 32 (D): CA 53.116 53.116 53.426 -0.310 RESID 32 (D): CB 41.585 41.585 43.491 -1.906 RESID 32 (D): H 7.105 7.105 7.630 -0.525 RESID 33 (Q): N 124.700 124.700 120.254 4.446 RESID 33 (Q): HA 4.061 4.061 4.457 -0.396 RESID 33 (Q): C 174.900 174.900 175.987 -1.087 RESID 33 (Q): CA 55.127 55.127 56.210 -1.083 RESID 33 (Q): CB 26.601 26.601 29.043 -2.442 RESID 33 (Q): H 8.775 8.775 8.551 0.224 RESID 34 (H): N 116.700 116.700 116.104 0.596 RESID 34 (H): HA 4.885 4.885 4.681 0.204 RESID 34 (H): C 172.307 172.307 177.282 -4.975 RESID 34 (H): CA 55.739 55.739 57.337 -1.598 RESID 34 (H): CB 26.065 26.065 31.140 -5.075 RESID 34 (H): H 9.681 9.681 8.338 1.343 RESID 35 (I): N 108.600 108.600 115.565 -6.965 RESID 35 (I): HA 5.114 5.114 4.256 0.858 RESID 35 (I): C 172.249 172.249 175.654 -3.405 RESID 35 (I): CA 58.395 58.395 62.069 -3.674 RESID 35 (I): CB 35.989 35.989 38.159 -2.170 RESID 35 (I): H 6.711 6.711 7.469 -0.758 RESID 36 (Q): N 120.018 120.018 119.510 0.508 RESID 36 (Q): HA 4.261 4.261 4.147 0.114 RESID 36 (Q): C 172.952 172.952 174.947 -1.995 RESID 36 (Q): CA 55.111 55.111 57.084 -1.973 RESID 36 (Q): CB 25.190 25.190 28.818 -3.628 RESID 36 (Q): H 7.178 7.178 7.696 -0.518 RESID 37 (L): N 127.600 127.600 124.989 2.611 RESID 37 (L): HA 5.315 5.315 4.903 0.412 RESID 37 (L): C 172.877 172.877 174.869 -1.992 RESID 37 (L): CA 51.329 51.329 53.690 -2.361 RESID 37 (L): CB 42.165 42.165 45.376 -3.211 RESID 37 (L): H 9.110 9.110 7.920 1.190 RESID 38 (Q): N 120.583 120.583 123.983 -3.400 RESID 38 (Q): HA 4.623 4.623 4.686 -0.063 RESID 38 (Q): C 172.676 172.676 174.113 -1.437 RESID 38 (Q): CA 51.810 51.810 54.528 -2.718 RESID 38 (Q): CB 29.259 29.259 30.204 -0.945 RESID 38 (Q): H 9.556 9.556 8.691 0.865 RESID 39 (L): N 131.700 131.700 128.883 2.817 RESID 39 (L): HA 5.506 5.506 5.086 0.420 RESID 39 (L): C 174.601 174.601 176.841 -2.240 RESID 39 (L): CA 53.062 53.062 54.226 -1.164 RESID 39 (L): CB 40.765 40.765 42.963 -2.198 RESID 39 (L): H 8.926 8.926 8.677 0.249 RESID 40 (S): N 115.900 115.900 118.711 -2.811 RESID 40 (S): HA 4.676 4.676 4.791 -0.115 RESID 40 (S): C 170.046 170.046 173.750 -3.704 RESID 40 (S): CA 54.925 54.925 56.673 -1.748 RESID 40 (S): CB 46.694 46.694 65.591 -18.898 RESID 40 (S): H 8.569 8.569 8.167 0.402 RESID 41 (A): N 125.900 125.900 128.338 -2.438 RESID 41 (A): HA 5.016 5.016 4.802 0.214 RESID 41 (A): C 175.352 175.352 177.047 -1.695 RESID 41 (A): CA 49.309 49.309 50.673 -1.364 RESID 41 (A): CB 27.376 27.376 20.195 7.181 RESID 41 (A): H 8.357 8.357 8.566 -0.209 RESID 42 (E): N 125.400 125.400 122.014 3.386 RESID 42 (E): HA 4.444 4.444 4.506 -0.062 RESID 42 (E): C 174.014 174.014 176.824 -2.810 RESID 42 (E): CA 54.611 54.611 56.930 -2.319 RESID 42 (E): CB 28.181 28.181 30.953 -2.772 RESID 42 (E): H 8.485 8.485 9.045 -0.560 RESID 43 (S): N 113.900 113.900 115.829 -1.929 RESID 43 (S): HA 4.516 4.516 4.694 -0.178 RESID 43 (S): C 171.119 171.119 173.648 -2.529 RESID 43 (S): CA 55.014 55.014 57.550 -2.535 RESID 43 (S): CB 61.687 61.687 64.547 -2.860 RESID 43 (S): H 8.020 8.020 7.966 0.054 RESID 44 (V): N 121.100 121.100 122.347 -1.247 RESID 44 (V): HA 3.868 3.868 3.931 -0.063 RESID 44 (V): C 175.533 175.533 176.432 -0.899 RESID 44 (V): CA 62.838 62.838 63.078 -0.240 RESID 44 (V): CB 28.991 28.991 30.016 -1.025 RESID 44 (V): H 8.113 8.113 8.371 -0.258 RESID 45 (G): N 115.545 115.545 115.478 0.067 RESID 45 (G): C 170.948 170.948 173.556 -2.608 RESID 45 (G): CA 43.553 43.553 44.779 -1.226 RESID 45 (G): H 8.807 8.807 7.882 0.925 RESID 46 (E): N 121.200 121.200 124.625 -3.425 RESID 46 (E): HA 5.442 5.442 4.654 0.788 RESID 46 (E): C 173.583 173.583 175.621 -2.038 RESID 46 (E): CA 52.751 52.751 56.712 -3.961 RESID 46 (E): CB 29.432 29.432 30.295 -0.863 RESID 46 (E): H 7.985 7.985 8.217 -0.232 RESID 47 (V): N 116.400 116.400 120.317 -3.917 RESID 47 (V): HA 5.505 5.505 4.739 0.766 RESID 47 (V): C 172.960 172.960 174.180 -1.220 RESID 47 (V): CA 56.846 56.846 59.776 -2.930 RESID 47 (V): CB 33.714 33.714 34.818 -1.103 RESID 47 (V): H 9.560 9.560 8.700 0.860 RESID 48 (Y): N 117.400 117.400 122.328 -4.928 RESID 48 (Y): HA 5.290 5.290 4.970 0.320 RESID 48 (Y): C 173.423 173.423 175.793 -2.370 RESID 48 (Y): CA 54.331 54.331 56.819 -2.488 RESID 48 (Y): CB 39.296 39.296 39.984 -0.688 RESID 48 (Y): H 8.415 8.415 8.365 0.050 RESID 49 (I): N 123.100 123.100 126.482 -3.382 RESID 49 (I): HA 4.341 4.341 4.194 0.147 RESID 49 (I): C 170.853 170.853 174.372 -3.519 RESID 49 (I): CA 59.573 59.573 61.079 -1.506 RESID 49 (I): CB 40.504 40.504 37.600 2.904 RESID 49 (I): H 10.532 10.532 9.075 1.457 RESID 50 (K): N 122.800 122.800 128.418 -5.618 RESID 50 (K): HA 4.991 4.991 5.078 -0.087 RESID 50 (K): C 173.759 173.759 175.020 -1.261 RESID 50 (K): CA 51.179 51.179 53.739 -2.559 RESID 50 (K): CB 34.816 34.816 36.347 -1.531 RESID 50 (K): H 9.111 9.111 7.941 1.170 RESID 51 (S): N 117.579 117.579 118.663 -1.084 RESID 51 (S): HA 4.666 4.666 4.877 -0.211 RESID 51 (S): C 175.084 175.084 175.823 -0.739 RESID 51 (S): CA 55.043 55.043 57.287 -2.244 RESID 51 (S): CB 61.065 61.065 64.605 -3.540 RESID 51 (S): H 8.920 8.920 8.582 0.339 RESID 52 (T): N 123.200 123.200 118.820 4.380 RESID 52 (T): HA 3.996 3.996 4.286 -0.290 RESID 52 (T): C 173.566 173.566 175.952 -2.386 RESID 52 (T): CA 62.792 62.792 64.181 -1.389 RESID 52 (T): CB 65.611 65.611 69.197 -3.586 RESID 52 (T): H 8.342 8.342 8.486 -0.144 RESID 53 (E): N 122.000 122.000 121.307 0.693 RESID 53 (E): HA 4.311 4.311 4.297 0.014 RESID 53 (E): C 175.327 175.327 177.987 -2.660 RESID 53 (E): CA 55.889 55.889 58.351 -2.462 RESID 53 (E): CB 28.359 28.359 30.029 -1.670 RESID 53 (E): H 8.312 8.312 8.237 0.075 RESID 54 (T): N 103.100 103.100 112.391 -9.291 RESID 54 (T): HA 4.681 4.681 4.312 0.369 RESID 54 (T): C 173.942 173.942 175.709 -1.767 RESID 54 (T): CA 58.555 58.555 62.773 -4.218 RESID 54 (T): CB 69.030 69.030 69.760 -0.730 RESID 54 (T): H 7.724 7.724 7.705 0.019 RESID 55 (G): N 110.700 110.700 108.539 2.161 RESID 55 (G): C 170.694 170.694 173.742 -3.048 RESID 55 (G): CA 43.594 43.594 44.748 -1.154 RESID 55 (G): H 7.643 7.643 8.245 -0.602 RESID 56 (Q): N 115.000 115.000 118.184 -3.184 RESID 56 (Q): HA 4.311 4.311 4.758 -0.447 RESID 56 (Q): C 172.141 172.141 175.110 -2.969 RESID 56 (Q): CA 53.898 53.898 54.674 -0.776 RESID 56 (Q): CB 30.456 30.456 31.882 -1.426 RESID 56 (Q): H 7.281 7.281 7.436 -0.155 RESID 57 (Y): N 119.400 119.400 119.048 0.352 RESID 57 (Y): HA 4.128 4.128 5.084 -0.956 RESID 57 (Y): C 173.320 173.320 175.912 -2.592 RESID 57 (Y): CA 53.356 53.356 57.436 -4.080 RESID 57 (Y): CB 40.466 40.466 40.395 0.071 RESID 57 (Y): H 9.254 9.254 8.832 0.422 RESID 58 (L): N 123.600 123.600 123.921 -0.321 RESID 58 (L): HA 4.128 4.128 4.454 -0.326 RESID 58 (L): C 172.320 172.320 175.340 -3.020 RESID 58 (L): CA 53.256 53.256 55.080 -1.824 RESID 58 (L): CB 40.466 40.466 43.446 -2.980 RESID 58 (L): H 9.126 9.126 8.592 0.534 RESID 59 (A): N 126.947 126.947 126.719 0.228 RESID 59 (A): HA 5.124 5.124 5.105 0.019 RESID 59 (A): C 172.722 172.722 175.006 -2.284 RESID 59 (A): CA 48.450 48.450 50.579 -2.129 RESID 59 (A): CB 21.261 21.261 22.482 -1.221 RESID 59 (A): H 8.656 8.656 8.244 0.412 RESID 60 (M): N 116.602 116.602 122.535 -5.933 RESID 60 (M): HA 5.527 5.527 5.688 -0.161 RESID 60 (M): C 173.753 173.753 174.971 -1.218 RESID 60 (M): CA 52.251 52.251 54.307 -2.056 RESID 60 (M): CB 35.046 35.046 36.077 -1.031 RESID 60 (M): H 7.521 7.521 8.182 -0.661 RESID 61 (D): N 128.445 128.445 125.232 3.213 RESID 61 (D): HA 5.046 5.046 5.303 -0.257 RESID 61 (D): C 175.800 175.800 177.586 -1.786 RESID 61 (D): CA 51.480 51.480 53.401 -1.921 RESID 61 (D): CB 39.346 39.346 41.933 -2.587 RESID 61 (D): H 9.159 9.159 8.202 0.957 RESID 62 (T): N 107.806 107.806 112.285 -4.479 RESID 62 (T): HA 4.134 4.134 4.274 -0.140 RESID 62 (T): C 172.355 172.355 175.765 -3.410 RESID 62 (T): CA 62.626 62.626 65.403 -2.777 RESID 62 (T): CB 66.955 66.955 68.969 -2.014 RESID 62 (T): H 7.972 7.972 8.694 -0.722 RESID 63 (D): N 119.831 119.831 117.914 1.917 RESID 63 (D): HA 4.964 4.964 4.675 0.289 RESID 63 (D): C 174.438 174.438 176.883 -2.445 RESID 63 (D): CA 51.865 51.865 55.838 -3.973 RESID 63 (D): CB 39.182 39.182 41.775 -2.593 RESID 63 (D): H 8.333 8.333 8.027 0.306 RESID 64 (G): N 109.142 109.142 106.882 2.260 RESID 64 (G): C 171.248 171.248 172.622 -1.374 RESID 64 (G): CA 42.923 42.923 44.548 -1.625 RESID 64 (G): H 8.264 8.264 7.968 0.295 RESID 65 (L): N 123.137 123.137 120.509 2.628 RESID 65 (L): HA 4.529 4.529 4.623 -0.094 RESID 65 (L): C 174.507 174.507 175.783 -1.276 RESID 65 (L): CA 52.224 52.224 53.491 -1.267 RESID 65 (L): CB 40.557 40.557 45.743 -5.186 RESID 65 (L): H 8.636 8.636 7.700 0.936 RESID 66 (L): N 124.493 124.493 122.771 1.722 RESID 66 (L): HA 5.714 5.714 5.207 0.507 RESID 66 (L): C 174.070 174.070 176.633 -2.563 RESID 66 (L): CA 51.635 51.635 54.586 -2.951 RESID 66 (L): CB 40.474 40.474 42.154 -1.679 RESID 66 (L): H 7.431 7.431 8.756 -1.325 RESID 67 (Y): N 120.360 120.360 122.267 -1.907 RESID 67 (Y): HA 5.023 5.023 4.869 0.154 RESID 67 (Y): C 169.640 169.640 173.622 -3.982 RESID 67 (Y): CA 54.076 54.076 56.057 -1.981 RESID 67 (Y): CB 38.903 38.903 40.398 -1.496 RESID 67 (Y): H 9.237 9.237 8.457 0.780 RESID 68 (G): N 105.646 105.646 107.005 -1.359 RESID 68 (G): C 170.551 170.551 173.078 -2.527 RESID 68 (G): CA 41.569 41.569 43.971 -2.402 RESID 68 (G): H 8.928 8.928 8.539 0.389 RESID 69 (S): N 120.100 120.100 117.548 2.552 RESID 69 (S): HA 4.966 4.966 4.919 0.047 RESID 69 (S): C 174.219 174.219 175.445 -1.226 RESID 69 (S): CA 53.737 53.737 56.233 -2.496 RESID 69 (S): CB 63.042 63.042 64.894 -1.852 RESID 69 (S): H 9.608 9.608 8.660 0.948 RESID 70 (Q): N 127.339 127.339 123.376 3.963 RESID 70 (Q): HA 4.286 4.286 4.462 -0.176 RESID 70 (Q): C 173.241 173.241 176.905 -3.664 RESID 70 (Q): CA 56.139 56.139 57.647 -1.508 RESID 70 (Q): CB 27.092 27.092 29.249 -2.157 RESID 70 (Q): H 9.343 9.343 8.870 0.473 RESID 71 (T): N 108.100 108.100 112.963 -4.863 RESID 71 (T): HA 4.780 4.780 4.730 0.050 RESID 71 (T): CA 55.203 55.203 58.845 -3.642 RESID 71 (T): H 7.532 7.532 7.685 -0.153 RESID 72 (P): HA 4.173 4.173 4.224 -0.051 RESID 72 (P): C 172.920 172.920 175.564 -2.644 RESID 72 (P): CA 60.050 60.050 62.322 -2.272 RESID 72 (P): CB 26.678 26.678 31.806 -5.128 RESID 73 (N): N 119.200 119.200 120.233 -1.033 RESID 73 (N): CA 49.994 49.994 51.733 -1.739 RESID 73 (N): H 7.321 7.321 7.575 -0.254 RESID 74 (E): HA 4.130 4.130 3.874 0.256 RESID 74 (E): C 176.352 176.352 177.837 -1.485 RESID 74 (E): CA 57.131 57.131 59.133 -2.002 RESID 74 (E): CB 27.005 27.005 29.065 -2.060 RESID 74 (E): H 9.030 9.030 8.792 0.238 RESID 75 (E): N 119.200 119.200 118.611 0.589 RESID 75 (E): HA 4.206 4.206 4.166 0.040 RESID 75 (E): C 173.866 173.866 177.218 -3.352 RESID 75 (E): CA 56.343 56.343 57.836 -1.492 RESID 75 (E): CB 26.028 26.028 30.085 -4.057 RESID 75 (E): H 8.574 8.574 8.419 0.155 RESID 76 (C): N 113.800 113.800 117.532 -3.732 RESID 76 (C): HA 5.426 5.426 4.756 0.670 RESID 76 (C): C 170.849 170.849 173.090 -2.241 RESID 76 (C): CA 55.635 55.635 58.533 -2.898 RESID 76 (C): CB 26.036 26.036 26.857 -0.821 RESID 76 (C): H 7.727 7.727 7.611 0.116 RESID 77 (L): N 118.069 118.069 121.204 -3.135 RESID 77 (L): HA 4.555 4.555 4.117 0.438 RESID 77 (L): C 173.882 173.882 174.611 -0.729 RESID 77 (L): CA 51.793 51.793 53.686 -1.893 RESID 77 (L): CB 42.123 42.123 42.561 -0.438 RESID 77 (L): H 6.241 6.241 6.824 -0.583 RESID 78 (F): N 122.377 122.377 121.966 0.411 RESID 78 (F): HA 5.169 5.169 5.311 -0.142 RESID 78 (F): C 171.853 171.853 174.950 -3.097 RESID 78 (F): CA 54.917 54.917 56.159 -1.242 RESID 78 (F): CB 40.597 40.597 42.668 -2.071 RESID 78 (F): H 9.067 9.067 8.102 0.965 RESID 79 (L): N 122.126 122.126 123.039 -0.913 RESID 79 (L): HA 4.686 4.686 4.695 -0.009 RESID 79 (L): C 173.055 173.055 176.242 -3.187 RESID 79 (L): CA 51.232 51.232 54.174 -2.942 RESID 79 (L): CB 38.511 38.511 42.496 -3.985 RESID 79 (L): H 9.958 9.958 9.230 0.728 RESID 80 (E): N 126.300 126.300 126.669 -0.369 RESID 80 (E): HA 4.832 4.832 4.885 -0.053 RESID 80 (E): C 173.355 173.355 175.839 -2.484 RESID 80 (E): CA 52.558 52.558 56.188 -3.630 RESID 80 (E): CB 30.892 30.892 31.212 -0.320 RESID 80 (E): H 8.347 8.347 8.376 -0.029 RESID 81 (R): N 129.522 129.522 125.176 4.346 RESID 81 (R): HA 4.659 4.659 4.749 -0.090 RESID 81 (R): C 172.258 172.258 174.311 -2.053 RESID 81 (R): CA 52.288 52.288 53.709 -1.421 RESID 81 (R): CB 38.588 38.588 33.759 4.829 RESID 81 (R): H 8.840 8.840 8.405 0.435 RESID 82 (L): N 125.700 125.700 125.464 0.236 RESID 82 (L): HA 4.875 4.875 4.848 0.027 RESID 82 (L): C 174.567 174.567 176.693 -2.126 RESID 82 (L): CA 52.631 52.631 54.412 -1.781 RESID 82 (L): CB 40.304 40.304 42.674 -2.370 RESID 82 (L): H 8.347 8.347 8.685 -0.338 RESID 83 (E): N 116.100 116.100 127.435 -11.335 RESID 83 (E): HA 4.974 4.974 4.578 0.396 RESID 83 (E): C 174.885 174.885 176.262 -1.377 RESID 83 (E): CA 51.723 51.723 55.633 -3.910 RESID 83 (E): CB 33.703 33.703 31.296 2.407 RESID 83 (E): H 7.204 7.204 8.697 -1.493 RESID 84 (E): N 120.300 120.300 124.586 -4.286 RESID 84 (E): HA 4.112 4.112 4.040 0.072 RESID 84 (E): C 174.261 174.261 175.668 -1.407 RESID 84 (E): CA 55.553 55.553 57.606 -2.053 RESID 84 (E): CB 27.117 27.117 28.135 -1.018 RESID 84 (E): H 8.626 8.626 9.221 -0.595 RESID 85 (N): N 114.800 114.800 113.265 1.535 RESID 85 (N): HA 4.343 4.343 4.395 -0.052 RESID 85 (N): C 172.203 172.203 174.321 -2.118 RESID 85 (N): CA 51.788 51.788 54.616 -2.828 RESID 85 (N): CB 35.301 35.301 37.850 -2.549 RESID 85 (N): H 8.429 8.429 8.683 -0.254 RESID 86 (H): N 108.737 108.737 116.192 -7.455 RESID 86 (H): HA 4.260 4.260 4.554 -0.294 RESID 86 (H): C 171.039 171.039 174.443 -3.404 RESID 86 (H): CA 55.255 55.255 57.305 -2.050 RESID 86 (H): CB 24.858 24.858 31.824 -6.966 RESID 86 (H): H 8.081 8.081 7.807 0.274 RESID 87 (Y): N 117.738 117.738 118.570 -0.832 RESID 87 (Y): HA 4.836 4.836 4.730 0.106 RESID 87 (Y): C 171.983 171.983 175.202 -3.219 RESID 87 (Y): CA 56.163 56.163 58.500 -2.337 RESID 87 (Y): CB 38.643 38.643 39.084 -0.441 RESID 87 (Y): H 7.632 7.632 7.783 -0.151 RESID 88 (N): N 118.891 118.891 119.119 -0.228 RESID 88 (N): HA 5.837 5.837 5.351 0.486 RESID 88 (N): C 172.471 172.471 174.944 -2.473 RESID 88 (N): CA 50.063 50.063 52.435 -2.372 RESID 88 (N): CB 40.242 40.242 40.613 -0.371 RESID 88 (N): H 9.840 9.840 8.584 1.256 RESID 89 (T): N 108.521 108.521 113.862 -5.341 RESID 89 (T): HA 5.127 5.127 4.913 0.214 RESID 89 (T): C 170.548 170.548 173.112 -2.564 RESID 89 (T): CA 57.357 57.357 60.049 -2.692 RESID 89 (T): CB 70.868 70.868 72.239 -1.371 RESID 89 (T): H 8.380 8.380 8.778 -0.398 RESID 90 (Y): N 119.000 119.000 121.169 -2.169 RESID 90 (Y): HA 5.472 5.472 5.187 0.285 RESID 90 (Y): C 172.442 172.442 174.544 -2.102 RESID 90 (Y): CA 55.106 55.106 56.764 -1.659 RESID 90 (Y): CB 39.047 39.047 41.037 -1.990 RESID 90 (Y): H 10.247 10.247 8.965 1.282 RESID 91 (I): N 122.546 122.546 122.453 0.093 RESID 91 (I): HA 4.673 4.673 4.591 0.082 RESID 91 (I): C 172.924 172.924 175.498 -2.574 RESID 91 (I): CA 56.346 56.346 59.623 -3.277 RESID 91 (I): CB 36.627 36.627 41.411 -4.784 RESID 91 (I): H 8.781 8.781 8.457 0.324 RESID 92 (S): N 120.200 120.200 120.910 -0.710 RESID 92 (S): HA 4.016 4.016 4.430 -0.414 RESID 92 (S): C 172.863 172.863 174.390 -1.527 RESID 92 (S): CA 55.781 55.781 58.778 -2.997 RESID 92 (S): CB 62.382 62.382 64.293 -1.911 RESID 92 (S): H 8.191 8.191 8.258 -0.067 RESID 93 (K): N 130.618 130.618 126.504 4.114 RESID 93 (K): HA 3.779 3.779 3.965 -0.186 RESID 93 (K): C 176.938 176.938 178.893 -1.955 RESID 93 (K): CA 57.942 57.942 59.044 -1.102 RESID 93 (K): CB 30.889 30.889 32.637 -1.748 RESID 93 (K): H 7.993 7.993 8.374 -0.381 RESID 94 (K): N 120.044 120.044 117.569 2.475 RESID 94 (K): HA 3.851 3.851 4.040 -0.189 RESID 94 (K): C 174.491 174.491 177.390 -2.899 RESID 94 (K): CA 55.868 55.868 57.511 -1.643 RESID 94 (K): CB 30.329 30.329 32.509 -2.180 RESID 94 (K): H 8.616 8.616 7.647 0.969 RESID 95 (H): N 114.486 114.486 118.191 -3.705 RESID 95 (H): HA 4.604 4.604 4.675 -0.071 RESID 95 (H): C 173.734 173.734 173.795 -0.061 RESID 95 (H): CA 51.180 51.180 54.804 -3.624 RESID 95 (H): CB 26.844 26.844 28.670 -1.826 RESID 95 (H): H 7.249 7.249 7.688 -0.439 RESID 96 (A): N 125.204 125.204 122.979 2.225 RESID 96 (A): HA 4.131 4.131 4.245 -0.114 RESID 96 (A): C 178.508 178.508 179.425 -0.917 RESID 96 (A): CA 53.758 53.758 54.120 -0.362 RESID 96 (A): CB 16.578 16.578 19.599 -3.022 RESID 96 (A): H 7.104 7.104 7.478 -0.374 RESID 97 (E): N 118.007 118.007 119.779 -1.772 RESID 97 (E): HA 4.063 4.063 4.036 0.027 RESID 97 (E): C 174.813 174.813 177.525 -2.712 RESID 97 (E): CA 56.153 56.153 58.595 -2.442 RESID 97 (E): CB 26.241 26.241 28.538 -2.296 RESID 97 (E): H 8.857 8.857 8.779 0.078 RESID 98 (K): N 116.241 116.241 117.148 -0.907 RESID 98 (K): HA 4.280 4.280 4.419 -0.139 RESID 98 (K): C 173.361 173.361 175.269 -1.908 RESID 98 (K): CA 52.852 52.852 55.704 -2.852 RESID 98 (K): CB 29.959 29.959 32.167 -2.208 RESID 98 (K): H 7.196 7.196 7.703 -0.507 RESID 99 (N): N 113.000 113.000 116.269 -3.269 RESID 99 (N): HA 3.772 3.772 4.600 -0.828 RESID 99 (N): C 170.506 170.506 174.594 -4.088 RESID 99 (N): CA 52.240 52.240 54.176 -1.936 RESID 99 (N): CB 35.289 35.289 37.154 -1.865 RESID 99 (N): H 7.842 7.842 7.750 0.092 RESID 100 (W): N 116.000 116.000 121.291 -5.291 RESID 100 (W): HA 4.816 4.816 5.077 -0.261 RESID 100 (W): C 171.701 171.701 175.340 -3.639 RESID 100 (W): CA 53.179 53.179 54.605 -1.425 RESID 100 (W): CB 28.228 28.228 28.973 -0.745 RESID 100 (W): H 6.369 6.369 7.783 -1.414 RESID 101 (F): N 124.185 124.185 121.034 3.151 RESID 101 (F): HA 5.373 5.373 5.283 0.090 RESID 101 (F): C 175.044 175.044 176.774 -1.730 RESID 101 (F): CA 55.472 55.472 57.205 -1.733 RESID 101 (F): CB 39.220 39.220 41.179 -1.959 RESID 101 (F): H 8.026 8.026 8.092 -0.066 RESID 102 (V): N 120.282 120.282 120.232 0.050 RESID 102 (V): HA 3.939 3.939 4.327 -0.388 RESID 102 (V): C 174.220 174.220 174.896 -0.676 RESID 102 (V): CA 60.975 60.975 62.069 -1.093 RESID 102 (V): CB 30.243 30.243 33.148 -2.905 RESID 102 (V): H 8.499 8.499 8.481 0.018 RESID 103 (G): N 114.668 114.668 112.728 1.940 RESID 103 (G): C 169.388 169.388 172.106 -2.718 RESID 103 (G): CA 43.802 43.802 45.073 -1.271 RESID 103 (G): H 8.996 8.996 8.204 0.792 RESID 104 (L): N 119.100 119.100 119.468 -0.368 RESID 104 (L): HA 4.959 4.959 5.203 -0.244 RESID 104 (L): C 174.252 174.252 175.940 -1.688 RESID 104 (L): CA 51.207 51.207 53.266 -2.059 RESID 104 (L): CB 43.579 43.579 46.594 -3.015 RESID 104 (L): H 8.118 8.118 7.665 0.453 RESID 105 (K): N 118.900 118.900 120.953 -2.053 RESID 105 (K): HA 4.215 4.215 4.193 0.022 RESID 105 (K): C 176.404 176.404 177.439 -1.035 RESID 105 (K): CA 54.035 54.035 56.298 -2.263 RESID 105 (K): H 8.847 8.847 8.390 0.457 RESID 106 (K): N 122.172 122.172 119.330 2.842 RESID 106 (K): HA 3.624 3.624 4.016 -0.392 RESID 106 (K): C 174.499 174.499 178.038 -3.539 RESID 106 (K): CA 57.672 57.672 59.123 -1.451 RESID 106 (K): CB 29.780 29.780 32.354 -2.574 RESID 106 (K): H 8.980 8.980 8.546 0.434 RESID 107 (N): N 112.743 112.743 114.840 -2.097 RESID 107 (N): HA 4.678 4.678 4.641 0.037 RESID 107 (N): C 174.511 174.511 175.049 -0.538 RESID 107 (N): CA 49.523 49.523 53.387 -3.864 RESID 107 (N): CB 35.121 35.121 38.497 -3.376 RESID 107 (N): H 7.352 7.352 8.009 -0.657 RESID 108 (G): N 109.900 109.900 106.011 3.889 RESID 108 (G): C 169.305 169.305 173.103 -3.798 RESID 108 (G): CA 42.207 42.207 44.388 -2.181 RESID 108 (G): H 7.656 7.656 7.766 -0.110 RESID 109 (S): N 112.357 112.357 114.191 -1.834 RESID 109 (S): HA 4.755 4.755 4.755 -0.000 RESID 109 (S): C 171.244 171.244 174.085 -2.841 RESID 109 (S): CA 55.139 55.139 56.144 -1.004 RESID 109 (S): CB 62.749 62.749 67.078 -4.329 RESID 109 (S): H 7.280 7.280 7.560 -0.280 RESID 110 (C): N 119.883 119.883 122.173 -2.290 RESID 110 (C): HA 4.296 4.296 4.414 -0.118 RESID 110 (C): C 172.131 172.131 175.060 -2.929 RESID 110 (C): CA 57.858 57.858 58.976 -1.118 RESID 110 (C): CB 37.322 37.322 28.261 9.061 RESID 110 (C): H 9.070 9.070 8.748 0.322 RESID 111 (K): N 128.642 128.642 124.398 4.244 RESID 111 (K): HA 4.380 4.380 4.324 0.056 RESID 111 (K): C 172.265 172.265 176.552 -4.287 RESID 111 (K): CA 52.117 52.117 55.083 -2.966 RESID 111 (K): CB 30.980 30.980 33.296 -2.316 RESID 111 (K): H 8.095 8.095 8.047 0.048 RESID 112 (R): N 124.700 124.700 121.215 3.485 RESID 112 (R): HA 4.252 4.252 4.579 -0.327 RESID 112 (R): C 175.240 175.240 178.039 -2.799 RESID 112 (R): CA 54.295 54.295 55.772 -1.477 RESID 112 (R): CB 28.927 28.927 31.593 -2.666 RESID 112 (R): H 8.566 8.566 8.381 0.185 RESID 113 (G): N 106.636 106.636 110.159 -3.523 RESID 113 (G): C 169.610 169.610 172.687 -3.077 RESID 113 (G): CA 44.552 44.552 46.090 -1.538 RESID 113 (G): H 9.408 9.408 7.916 1.492 RESID 114 (P): HA 4.321 4.321 4.275 0.046 RESID 114 (P): C 174.543 174.543 178.108 -3.565 RESID 114 (P): CA 62.529 62.529 64.418 -1.889 RESID 115 (R): N 114.500 114.500 114.548 -0.048 RESID 115 (R): HA 4.508 4.508 4.253 0.255 RESID 115 (R): C 174.680 174.680 176.282 -1.602 RESID 115 (R): CA 52.011 52.011 56.980 -4.969 RESID 115 (R): CB 27.143 27.143 30.133 -2.990 RESID 115 (R): H 8.067 8.067 8.181 -0.114 RESID 116 (T): N 111.716 111.716 110.920 0.796 RESID 116 (T): HA 5.198 5.198 4.473 0.725 RESID 116 (T): C 172.573 172.573 173.802 -1.229 RESID 116 (T): CA 58.712 58.712 61.685 -2.973 RESID 116 (T): CB 70.086 70.086 70.016 0.070 RESID 116 (T): H 7.643 7.643 7.386 0.257 RESID 117 (H): N 112.914 112.914 121.691 -8.777 RESID 117 (H): HA 4.868 4.868 4.744 0.124 RESID 117 (H): C 170.344 170.344 172.700 -2.356 RESID 117 (H): CA 53.291 53.291 54.563 -1.272 RESID 117 (H): CB 29.133 29.133 30.493 -1.360 RESID 117 (H): H 7.091 7.091 7.736 -0.645 RESID 118 (Y): N 123.051 123.051 119.149 3.902 RESID 118 (Y): HA 3.897 3.897 4.043 -0.146 RESID 118 (Y): C 174.446 174.446 177.556 -3.110 RESID 118 (Y): CA 58.801 58.801 60.262 -1.461 RESID 118 (Y): CB 29.959 29.959 38.521 -8.562 RESID 118 (Y): H 9.020 9.020 8.598 0.422 RESID 119 (G): N 116.885 116.885 111.213 5.672 RESID 119 (G): C 172.439 172.439 173.597 -1.158 RESID 119 (G): CA 42.599 42.599 44.728 -2.129 RESID 119 (G): H 7.999 7.999 8.443 -0.444 RESID 120 (Q): N 118.266 118.266 118.021 0.245 RESID 120 (Q): HA 4.262 4.262 4.361 -0.099 RESID 120 (Q): C 174.995 174.995 175.212 -0.217 RESID 120 (Q): CA 52.617 52.617 54.366 -1.749 RESID 120 (Q): CB 27.324 27.324 31.143 -3.819 RESID 120 (Q): H 7.003 7.003 7.580 -0.577 RESID 121 (K): N 121.222 121.222 119.641 1.581 RESID 121 (K): HA 3.809 3.809 4.009 -0.200 RESID 121 (K): C 172.702 172.702 178.327 -5.625 RESID 121 (K): CA 56.243 56.243 57.978 -1.735 RESID 121 (K): CB 29.598 29.598 32.559 -2.961 RESID 121 (K): H 8.477 8.477 8.484 -0.007 RESID 122 (A): N 116.019 116.019 122.583 -6.564 RESID 122 (A): HA 3.947 3.947 3.913 0.034 RESID 122 (A): C 172.756 172.756 179.422 -6.666 RESID 122 (A): CA 52.338 52.338 54.622 -2.284 RESID 122 (A): CB 18.675 18.675 18.323 0.352 RESID 122 (A): H 7.526 7.526 7.846 -0.320 RESID 123 (I): N 101.200 101.200 111.430 -10.230 RESID 123 (I): HA 5.184 5.184 4.296 0.887 RESID 123 (I): C 172.790 172.790 174.983 -2.193 RESID 123 (I): CA 57.297 57.297 61.972 -4.675 RESID 123 (I): CB 35.425 35.425 37.594 -2.169 RESID 123 (I): H 5.794 5.794 7.608 -1.814 RESID 124 (L): N 121.554 121.554 120.685 0.869 RESID 124 (L): HA 4.597 4.597 4.267 0.330 RESID 124 (L): C 173.411 173.411 175.563 -2.152 RESID 124 (L): CA 51.686 51.686 54.754 -3.068 RESID 124 (L): CB 39.622 39.622 41.634 -2.012 RESID 124 (L): H 6.716 6.716 6.872 -0.156 RESID 125 (F): N 121.900 121.900 121.054 0.846 RESID 125 (F): HA 5.612 5.612 5.419 0.193 RESID 125 (F): C 172.768 172.768 174.935 -2.167 RESID 125 (F): CA 54.604 54.604 56.377 -1.773 RESID 125 (F): CB 41.692 41.692 44.204 -2.512 RESID 125 (F): H 9.226 9.226 8.186 1.040 RESID 126 (L): N 125.427 125.427 121.418 4.009 RESID 126 (L): CA 48.875 48.875 52.571 -3.696 RESID 126 (L): H 9.932 9.932 8.696 1.236 RESID 127 (P): HA 5.587 5.587 4.848 0.739 RESID 127 (P): C 174.541 174.541 176.270 -1.729 RESID 127 (P): CA 58.907 58.907 62.545 -3.638 RESID 127 (P): CB 28.730 28.730 30.923 -2.193 RESID 128 (L): N 129.196 129.196 126.783 2.413 RESID 128 (L): C 175.960 175.960 174.858 1.102 RESID 128 (L): CA 49.523 49.523 51.808 -2.285 RESID 128 (L): H 9.674 9.674 8.132 1.542 RESID 129 (P): HA 4.710 4.710 4.430 0.280 RESID 129 (P): C 174.414 174.414 176.946 -2.532 RESID 129 (P): CA 60.043 60.043 62.657 -2.614 RESID 129 (P): CB 29.800 29.800 32.120 -2.320 N HA C CA CB H RESID 3 (K): 8.813 -0.017 ----- -2.109 ----- 0.255 RESID 4 (P): ----- 0.380 -3.656 -2.411 -1.425 ----- RESID 5 (K): -0.566 0.089 -3.836 -2.724 -2.272 1.124 RESID 6 (L): -4.778 0.226 -1.650 -3.554 -2.179 0.193 RESID 7 (L): 0.474 0.462 -3.617 -0.440 ----- 1.511 RESID 8 (Y): -1.261 -0.031 -3.606 -2.541 -2.431 0.099 RESID 9 (C): 3.615 -0.316 -2.852 -2.311 -3.208 1.501 RESID 10 (S): 1.422 -0.371 -3.106 -1.750 -1.692 -0.166 RESID 11 (N): -0.387 -0.153 ----- -2.880 ----- -0.488 RESID 12 (G): 5.015 ----- -2.029 -3.034 ----- -0.750 RESID 13 (G): 1.006 ----- -1.880 0.051 ----- -0.935 RESID 14 (H): -3.301 -0.928 -2.460 -0.317 -1.101 -1.151 RESID 15 (F): -0.267 0.301 -2.220 -3.400 -2.577 0.312 RESID 16 (L): -0.439 0.051 -3.701 -1.004 -0.894 -0.001 RESID 17 (R): -0.153 -0.046 -3.169 -1.090 -1.343 1.142 RESID 18 (I): -3.956 0.067 -0.924 -2.472 ----- -1.040 RESID 19 (L): 0.766 ----- ----- -1.831 ----- 0.874 RESID 20 (P): ----- 0.029 -2.542 -2.324 -2.235 ----- RESID 21 (D): -1.756 0.017 -2.316 -3.184 -3.355 -0.812 RESID 22 (G): -0.849 ----- -0.829 -1.514 ----- 0.607 RESID 23 (T): 0.353 -0.179 -2.621 -0.265 -4.378 0.297 RESID 24 (V): -5.261 0.167 -3.129 -3.236 -0.251 -0.720 RESID 25 (D): 6.900 -0.479 -4.137 -1.694 -5.802 0.732 RESID 26 (G): -3.179 ----- -3.321 -1.982 ----- -0.112 RESID 27 (T): -3.516 0.210 -4.698 -3.305 -3.392 0.430 RESID 28 (R): 2.037 0.234 -2.868 -1.988 6.717 0.106 RESID 29 (D): -0.038 0.039 -4.061 -4.221 -3.344 0.634 RESID 30 (R): 0.848 -0.390 -3.557 -2.223 -2.538 -0.164 RESID 31 (S): -1.964 -0.103 -1.477 -2.123 -0.763 0.449 RESID 32 (D): 2.300 -0.500 -1.080 -0.310 -1.906 -0.525 RESID 33 (Q): 4.446 -0.396 -1.087 -1.083 -2.442 0.224 RESID 34 (H): 0.596 0.204 -4.975 -1.598 -5.075 1.343 RESID 35 (I): -6.965 0.858 -3.405 -3.674 -2.170 -0.758 RESID 36 (Q): 0.508 0.114 -1.995 -1.973 -3.628 -0.518 RESID 37 (L): 2.611 0.412 -1.992 -2.361 -3.211 1.190 RESID 38 (Q): -3.400 -0.063 -1.437 -2.718 -0.945 0.865 RESID 39 (L): 2.817 0.420 -2.240 -1.164 -2.198 0.249 RESID 40 (S): -2.811 -0.115 -3.704 -1.748 -18.898 0.402 RESID 41 (A): -2.438 0.214 -1.695 -1.364 7.181 -0.209 RESID 42 (E): 3.386 -0.062 -2.810 -2.319 -2.772 -0.560 RESID 43 (S): -1.929 -0.178 -2.529 -2.535 -2.860 0.054 RESID 44 (V): -1.247 -0.063 -0.899 -0.240 -1.025 -0.258 RESID 45 (G): 0.067 ----- -2.608 -1.226 ----- 0.925 RESID 46 (E): -3.425 0.788 -2.038 -3.961 -0.863 -0.232 RESID 47 (V): -3.917 0.766 -1.220 -2.930 -1.103 0.860 RESID 48 (Y): -4.928 0.320 -2.370 -2.488 -0.688 0.050 RESID 49 (I): -3.382 0.147 -3.519 -1.506 2.904 1.457 RESID 50 (K): -5.618 -0.087 -1.261 -2.559 -1.531 1.170 RESID 51 (S): -1.084 -0.211 -0.739 -2.244 -3.540 0.339 RESID 52 (T): 4.380 -0.290 -2.386 -1.389 -3.586 -0.144 RESID 53 (E): 0.693 0.014 -2.660 -2.462 -1.670 0.075 RESID 54 (T): -9.291 0.369 -1.767 -4.218 -0.730 0.019 RESID 55 (G): 2.161 ----- -3.048 -1.154 ----- -0.602 RESID 56 (Q): -3.184 -0.447 -2.969 -0.776 -1.426 -0.155 RESID 57 (Y): 0.352 -0.956 -2.592 -4.080 0.071 0.422 RESID 58 (L): -0.321 -0.326 -3.020 -1.824 -2.980 0.534 RESID 59 (A): 0.228 0.019 -2.284 -2.129 -1.221 0.412 RESID 60 (M): -5.933 -0.161 -1.218 -2.056 -1.031 -0.661 RESID 61 (D): 3.213 -0.257 -1.786 -1.921 -2.587 0.957 RESID 62 (T): -4.479 -0.140 -3.410 -2.777 -2.014 -0.722 RESID 63 (D): 1.917 0.289 -2.445 -3.973 -2.593 0.306 RESID 64 (G): 2.260 ----- -1.374 -1.625 ----- 0.295 RESID 65 (L): 2.628 -0.094 -1.276 -1.267 -5.186 0.936 RESID 66 (L): 1.722 0.507 -2.563 -2.951 -1.679 -1.325 RESID 67 (Y): -1.907 0.154 -3.982 -1.981 -1.496 0.780 RESID 68 (G): -1.359 ----- -2.527 -2.402 ----- 0.389 RESID 69 (S): 2.552 0.047 -1.226 -2.496 -1.852 0.948 RESID 70 (Q): 3.963 -0.176 -3.664 -1.508 -2.157 0.473 RESID 71 (T): -4.863 0.050 ----- -3.642 ----- -0.153 RESID 72 (P): ----- -0.051 -2.644 -2.272 -5.128 ----- RESID 73 (N): -1.033 ----- ----- -1.739 ----- -0.254 RESID 74 (E): ----- 0.256 -1.485 -2.002 -2.060 0.238 RESID 75 (E): 0.589 0.040 -3.352 -1.492 -4.057 0.155 RESID 76 (C): -3.732 0.670 -2.241 -2.898 -0.821 0.116 RESID 77 (L): -3.135 0.438 -0.729 -1.893 -0.438 -0.583 RESID 78 (F): 0.411 -0.142 -3.097 -1.242 -2.071 0.965 RESID 79 (L): -0.913 -0.009 -3.187 -2.942 -3.985 0.728 RESID 80 (E): -0.369 -0.053 -2.484 -3.630 -0.320 -0.029 RESID 81 (R): 4.346 -0.090 -2.053 -1.421 4.829 0.435 RESID 82 (L): 0.236 0.027 -2.126 -1.781 -2.370 -0.338 RESID 83 (E): -11.335 0.396 -1.377 -3.910 2.407 -1.493 RESID 84 (E): -4.286 0.072 -1.407 -2.053 -1.018 -0.595 RESID 85 (N): 1.535 -0.052 -2.118 -2.828 -2.549 -0.254 RESID 86 (H): -7.455 -0.294 -3.404 -2.050 -6.966 0.274 RESID 87 (Y): -0.832 0.106 -3.219 -2.337 -0.441 -0.151 RESID 88 (N): -0.228 0.486 -2.473 -2.372 -0.371 1.256 RESID 89 (T): -5.341 0.214 -2.564 -2.692 -1.371 -0.398 RESID 90 (Y): -2.169 0.285 -2.102 -1.659 -1.990 1.282 RESID 91 (I): 0.093 0.082 -2.574 -3.277 -4.784 0.324 RESID 92 (S): -0.710 -0.414 -1.527 -2.997 -1.911 -0.067 RESID 93 (K): 4.114 -0.186 -1.955 -1.102 -1.748 -0.381 RESID 94 (K): 2.475 -0.189 -2.899 -1.643 -2.180 0.969 RESID 95 (H): -3.705 -0.071 -0.061 -3.624 -1.826 -0.439 RESID 96 (A): 2.225 -0.114 -0.917 -0.362 -3.022 -0.374 RESID 97 (E): -1.772 0.027 -2.712 -2.442 -2.296 0.078 RESID 98 (K): -0.907 -0.139 -1.908 -2.852 -2.208 -0.507 RESID 99 (N): -3.269 -0.828 -4.088 -1.936 -1.865 0.092 RESID 100 (W): -5.291 -0.261 -3.639 -1.425 -0.745 -1.414 RESID 101 (F): 3.151 0.090 -1.730 -1.733 -1.959 -0.066 RESID 102 (V): 0.050 -0.388 -0.676 -1.093 -2.905 0.018 RESID 103 (G): 1.940 ----- -2.718 -1.271 ----- 0.792 RESID 104 (L): -0.368 -0.244 -1.688 -2.059 -3.015 0.453 RESID 105 (K): -2.053 0.022 -1.035 -2.263 ----- 0.457 RESID 106 (K): 2.842 -0.392 -3.539 -1.451 -2.574 0.434 RESID 107 (N): -2.097 0.037 -0.538 -3.864 -3.376 -0.657 RESID 108 (G): 3.889 ----- -3.798 -2.181 ----- -0.110 RESID 109 (S): -1.834 -0.000 -2.841 -1.004 -4.329 -0.280 RESID 110 (C): -2.290 -0.118 -2.929 -1.118 9.061 0.322 RESID 111 (K): 4.244 0.056 -4.287 -2.966 -2.316 0.048 RESID 112 (R): 3.485 -0.327 -2.799 -1.477 -2.666 0.185 RESID 113 (G): -3.523 ----- -3.077 -1.538 ----- 1.492 RESID 114 (P): ----- 0.046 -3.565 -1.889 ----- ----- RESID 115 (R): -0.048 0.255 -1.602 -4.969 -2.990 -0.114 RESID 116 (T): 0.796 0.725 -1.229 -2.973 0.070 0.257 RESID 117 (H): -8.777 0.124 -2.356 -1.272 -1.360 -0.645 RESID 118 (Y): 3.902 -0.146 -3.110 -1.461 -8.562 0.422 RESID 119 (G): 5.672 ----- -1.158 -2.129 ----- -0.444 RESID 120 (Q): 0.245 -0.099 -0.217 -1.749 -3.819 -0.577 RESID 121 (K): 1.581 -0.200 -5.625 -1.735 -2.961 -0.007 RESID 122 (A): -6.564 0.034 -6.666 -2.284 0.352 -0.320 RESID 123 (I): -10.230 0.887 -2.193 -4.675 -2.169 -1.814 RESID 124 (L): 0.869 0.330 -2.152 -3.068 -2.012 -0.156 RESID 125 (F): 0.846 0.193 -2.167 -1.773 -2.512 1.040 RESID 126 (L): 4.009 ----- ----- -3.696 ----- 1.236 RESID 127 (P): ----- 0.739 -1.729 -3.638 -2.193 ----- RESID 128 (L): 2.413 ----- 1.102 -2.285 ----- 1.542 RESID 129 (P): ----- 0.280 -2.532 -2.614 -2.320 ----- DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 121 Average Difference: 0.573 +/- 3.525 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 133 Average Difference: -0.030 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 2.689 ppm Count: 122 Average Difference: 2.434 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 2.427 ppm Count: 128 Average Difference: 2.217 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 3.542 ppm Count: 104 Average Difference: 2.031 +/- 2.916 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 122 Average Difference: -0.129 +/- 0.691 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.841 -0.841 RESID 2 (K): HA 4.270 4.270 4.435 -0.165 RESID 2 (K): C 174.300 174.300 176.664 -2.364 RESID 2 (K): CA 51.913 51.913 57.095 -5.182 RESID 2 (K): H 7.955 7.955 8.172 -0.217 RESID 3 (K): N 131.140 131.140 120.733 10.407 RESID 3 (K): HA 4.600 4.600 4.615 -0.015 RESID 3 (K): CA 51.900 51.900 53.888 -1.988 RESID 3 (K): H 8.060 8.060 7.760 0.300 RESID 4 (P): HA 4.716 4.716 4.259 0.457 RESID 4 (P): C 172.359 172.359 175.703 -3.344 RESID 4 (P): CA 60.687 60.687 63.083 -2.396 RESID 4 (P): CB 30.627 30.627 32.018 -1.391 RESID 5 (K): N 119.100 119.100 119.090 0.010 RESID 5 (K): HA 5.062 5.062 4.988 0.074 RESID 5 (K): C 171.776 171.776 175.746 -3.970 RESID 5 (K): CA 51.445 51.445 54.161 -2.716 RESID 5 (K): CB 34.945 34.945 37.288 -2.343 RESID 5 (K): H 9.357 9.357 8.026 1.331 RESID 6 (L): N 117.400 117.400 121.706 -4.306 RESID 6 (L): HA 4.984 4.984 4.690 0.294 RESID 6 (L): C 174.676 174.676 176.400 -1.724 RESID 6 (L): CA 50.259 50.259 54.046 -3.787 RESID 6 (L): CB 41.472 41.472 43.838 -2.366 RESID 6 (L): H 8.944 8.944 8.775 0.169 RESID 7 (L): N 125.000 125.000 123.470 1.530 RESID 7 (L): HA 5.083 5.083 4.717 0.366 RESID 7 (L): C 172.290 172.290 175.670 -3.380 RESID 7 (L): CA 53.596 53.596 54.223 -0.627 RESID 7 (L): H 10.297 10.297 9.024 1.273 RESID 8 (Y): N 125.000 125.000 127.191 -2.191 RESID 8 (Y): HA 4.592 4.592 4.526 0.066 RESID 8 (Y): C 171.270 171.270 174.693 -3.423 RESID 8 (Y): CA 54.761 54.761 57.216 -2.455 RESID 8 (Y): CB 37.988 37.988 39.549 -1.561 RESID 8 (Y): H 8.483 8.483 8.566 -0.083 RESID 9 (C): N 130.104 130.104 127.216 2.888 RESID 9 (C): HA 4.163 4.163 4.199 -0.036 RESID 9 (C): C 172.619 172.619 174.451 -1.832 RESID 9 (C): CA 55.588 55.588 57.261 -1.673 RESID 9 (C): CB 26.864 26.864 30.039 -3.175 RESID 9 (C): H 9.235 9.235 7.888 1.347 RESID 10 (S): N 122.600 122.600 122.558 0.042 RESID 10 (S): HA 3.920 3.920 4.280 -0.360 RESID 10 (S): C 172.210 172.210 174.693 -2.483 RESID 10 (S): CA 57.853 57.853 58.368 -0.515 RESID 10 (S): CB 61.820 61.820 62.947 -1.127 RESID 10 (S): H 8.173 8.173 8.023 0.150 RESID 11 (N): N 119.550 119.550 119.132 0.418 RESID 11 (N): HA 4.360 4.360 4.678 -0.318 RESID 11 (N): CA 52.430 52.430 54.799 -2.369 RESID 11 (N): H 7.450 7.450 7.358 0.092 RESID 12 (G): N 109.300 109.300 103.655 5.645 RESID 12 (G): C 171.806 171.806 173.502 -1.696 RESID 12 (G): CA 41.915 41.915 44.646 -2.731 RESID 12 (G): H 7.096 7.096 7.959 -0.863 RESID 13 (G): N 109.300 109.300 108.828 0.472 RESID 13 (G): C 170.445 170.445 172.765 -2.320 RESID 13 (G): CA 44.272 44.272 44.592 -0.320 RESID 13 (G): H 7.096 7.096 7.459 -0.363 RESID 14 (H): N 113.600 113.600 117.034 -3.434 RESID 14 (H): HA 4.104 4.104 5.171 -1.067 RESID 14 (H): C 171.281 171.281 173.700 -2.419 RESID 14 (H): CA 54.319 54.319 54.530 -0.211 RESID 14 (H): CB 31.792 31.792 32.917 -1.125 RESID 14 (H): H 6.302 6.302 7.250 -0.948 RESID 15 (F): N 120.700 120.700 119.692 1.008 RESID 15 (F): HA 5.390 5.390 5.353 0.037 RESID 15 (F): C 173.938 173.938 176.095 -2.157 RESID 15 (F): CA 54.273 54.273 56.780 -2.507 RESID 15 (F): CB 37.632 37.632 40.980 -3.349 RESID 15 (F): H 9.298 9.298 9.137 0.161 RESID 16 (L): N 124.700 124.700 124.578 0.122 RESID 16 (L): HA 4.394 4.394 4.412 -0.018 RESID 16 (L): C 171.758 171.758 175.673 -3.915 RESID 16 (L): CA 54.440 54.440 54.987 -0.548 RESID 16 (L): CB 41.301 41.301 41.814 -0.513 RESID 16 (L): H 8.480 8.480 8.405 0.075 RESID 17 (R): N 126.971 126.971 127.549 -0.578 RESID 17 (R): HA 4.715 4.715 4.705 0.010 RESID 17 (R): C 171.302 171.302 174.608 -3.306 RESID 17 (R): CA 53.301 53.301 54.798 -1.497 RESID 17 (R): CB 32.620 32.620 33.184 -0.564 RESID 17 (R): H 9.339 9.339 8.165 1.174 RESID 18 (I): N 120.966 120.966 124.969 -4.003 RESID 18 (I): HA 4.563 4.563 4.544 0.019 RESID 18 (I): C 173.747 173.747 174.870 -1.123 RESID 18 (I): CA 57.903 57.903 60.306 -2.403 RESID 18 (I): H 6.989 6.989 7.889 -0.900 RESID 19 (L): N 128.097 128.097 127.927 0.170 RESID 19 (L): CA 51.419 51.419 53.467 -2.048 RESID 19 (L): H 8.940 8.940 8.110 0.830 RESID 20 (P): HA 4.319 4.319 4.300 0.019 RESID 20 (P): C 173.966 173.966 176.830 -2.864 RESID 20 (P): CA 62.710 62.710 64.946 -2.236 RESID 20 (P): CB 29.518 29.518 31.688 -2.170 RESID 21 (D): N 114.000 114.000 113.975 0.025 RESID 21 (D): HA 4.513 4.513 4.531 -0.018 RESID 21 (D): C 174.570 174.570 176.690 -2.120 RESID 21 (D): CA 51.361 51.361 54.257 -2.896 RESID 21 (D): CB 37.419 37.419 40.508 -3.089 RESID 21 (D): H 7.415 7.415 8.311 -0.896 RESID 22 (G): N 109.100 109.100 108.584 0.516 RESID 22 (G): C 172.565 172.565 173.988 -1.423 RESID 22 (G): CA 43.166 43.166 44.747 -1.581 RESID 22 (G): H 8.404 8.404 7.661 0.743 RESID 23 (T): N 116.800 116.800 115.928 0.872 RESID 23 (T): HA 4.489 4.489 4.668 -0.179 RESID 23 (T): C 170.170 170.170 173.106 -2.936 RESID 23 (T): CA 61.304 61.304 61.756 -0.452 RESID 23 (T): CB 67.455 67.455 71.571 -4.116 RESID 23 (T): H 7.894 7.894 7.546 0.348 RESID 24 (V): N 123.100 123.100 129.022 -5.922 RESID 24 (V): HA 5.084 5.084 4.843 0.240 RESID 24 (V): C 171.629 171.629 174.902 -3.273 RESID 24 (V): CA 58.203 58.203 61.665 -3.462 RESID 24 (V): CB 31.847 31.847 32.096 -0.249 RESID 24 (V): H 7.792 7.792 8.274 -0.482 RESID 25 (D): N 131.200 131.200 125.014 6.186 RESID 25 (D): HA 4.313 4.313 4.796 -0.483 RESID 25 (D): C 170.281 170.281 174.509 -4.228 RESID 25 (D): CA 50.847 50.847 52.419 -1.573 RESID 25 (D): CB 38.730 38.730 44.510 -5.779 RESID 25 (D): H 8.906 8.906 8.407 0.499 RESID 26 (G): N 102.500 102.500 105.741 -3.241 RESID 26 (G): C 169.975 169.975 173.428 -3.453 RESID 26 (G): CA 42.057 42.057 44.226 -2.169 RESID 26 (G): H 7.891 7.891 8.230 -0.339 RESID 27 (T): N 112.700 112.700 117.048 -4.348 RESID 27 (T): HA 5.189 5.189 5.002 0.187 RESID 27 (T): C 170.554 170.554 175.352 -4.798 RESID 27 (T): CA 56.740 56.740 59.663 -2.924 RESID 27 (T): CB 67.326 67.326 70.850 -3.524 RESID 27 (T): H 8.529 8.529 8.110 0.419 RESID 28 (R): N 127.500 127.500 125.424 2.076 RESID 28 (R): HA 4.691 4.691 4.474 0.217 RESID 28 (R): C 173.450 173.450 176.902 -3.452 RESID 28 (R): CA 54.938 54.938 57.422 -2.484 RESID 28 (R): CB 37.260 37.260 30.589 6.671 RESID 28 (R): H 8.993 8.993 8.778 0.215 RESID 29 (D): N 121.000 121.000 118.973 2.027 RESID 29 (D): HA 4.661 4.661 4.594 0.067 RESID 29 (D): C 172.275 172.275 176.327 -4.052 RESID 29 (D): CA 50.779 50.779 55.067 -4.288 RESID 29 (D): CB 38.511 38.511 41.720 -3.209 RESID 29 (D): H 8.323 8.323 7.922 0.401 RESID 30 (R): N 126.100 126.100 122.812 3.288 RESID 30 (R): HA 3.592 3.592 4.027 -0.435 RESID 30 (R): C 173.454 173.454 176.108 -2.654 RESID 30 (R): CA 54.924 54.924 57.181 -2.257 RESID 30 (R): CB 28.367 28.367 30.683 -2.316 RESID 30 (R): H 8.342 8.342 8.561 -0.219 RESID 31 (S): N 113.600 113.600 114.546 -0.946 RESID 31 (S): HA 4.397 4.397 4.474 -0.077 RESID 31 (S): C 171.758 171.758 173.540 -1.782 RESID 31 (S): CA 55.918 55.918 57.899 -1.981 RESID 31 (S): CB 61.807 61.807 62.302 -0.495 RESID 31 (S): H 8.379 8.379 8.143 0.236 RESID 32 (D): N 125.000 125.000 121.728 3.272 RESID 32 (D): HA 4.276 4.276 4.773 -0.497 RESID 32 (D): C 174.497 174.497 175.606 -1.109 RESID 32 (D): CA 53.116 53.116 52.888 0.228 RESID 32 (D): CB 41.585 41.585 43.090 -1.505 RESID 32 (D): H 7.105 7.105 7.595 -0.490 RESID 33 (Q): N 124.700 124.700 119.220 5.480 RESID 33 (Q): HA 4.061 4.061 4.372 -0.311 RESID 33 (Q): C 174.900 174.900 175.481 -0.581 RESID 33 (Q): CA 55.127 55.127 55.809 -0.683 RESID 33 (Q): CB 26.601 26.601 28.905 -2.304 RESID 33 (Q): H 8.775 8.775 8.613 0.162 RESID 34 (H): N 116.700 116.700 115.228 1.472 RESID 34 (H): HA 4.885 4.885 4.683 0.202 RESID 34 (H): C 172.307 172.307 176.628 -4.321 RESID 34 (H): CA 55.739 55.739 56.974 -1.235 RESID 34 (H): CB 26.065 26.065 31.457 -5.392 RESID 34 (H): H 9.681 9.681 7.973 1.708 RESID 35 (I): N 108.600 108.600 115.626 -7.026 RESID 35 (I): HA 5.114 5.114 4.122 0.992 RESID 35 (I): C 172.249 172.249 175.708 -3.459 RESID 35 (I): CA 58.395 58.395 62.046 -3.651 RESID 35 (I): CB 35.989 35.989 38.186 -2.197 RESID 35 (I): H 6.711 6.711 7.482 -0.771 RESID 36 (Q): N 120.018 120.018 119.013 1.005 RESID 36 (Q): HA 4.261 4.261 4.225 0.036 RESID 36 (Q): C 172.952 172.952 174.883 -1.931 RESID 36 (Q): CA 55.111 55.111 56.554 -1.443 RESID 36 (Q): CB 25.190 25.190 29.036 -3.846 RESID 36 (Q): H 7.178 7.178 7.540 -0.362 RESID 37 (L): N 127.600 127.600 124.426 3.174 RESID 37 (L): HA 5.315 5.315 4.863 0.452 RESID 37 (L): C 172.877 172.877 174.850 -1.973 RESID 37 (L): CA 51.329 51.329 53.700 -2.371 RESID 37 (L): CB 42.165 42.165 45.300 -3.135 RESID 37 (L): H 9.110 9.110 7.961 1.149 RESID 38 (Q): N 120.583 120.583 123.376 -2.793 RESID 38 (Q): HA 4.623 4.623 4.614 0.009 RESID 38 (Q): C 172.676 172.676 174.133 -1.457 RESID 38 (Q): CA 51.810 51.810 54.460 -2.650 RESID 38 (Q): CB 29.259 29.259 30.006 -0.747 RESID 38 (Q): H 9.556 9.556 8.702 0.854 RESID 39 (L): N 131.700 131.700 128.977 2.723 RESID 39 (L): HA 5.506 5.506 4.804 0.702 RESID 39 (L): C 174.601 174.601 176.451 -1.850 RESID 39 (L): CA 53.062 53.062 54.351 -1.289 RESID 39 (L): CB 40.765 40.765 42.739 -1.974 RESID 39 (L): H 8.926 8.926 8.683 0.243 RESID 40 (S): N 115.900 115.900 118.188 -2.288 RESID 40 (S): HA 4.676 4.676 4.925 -0.249 RESID 40 (S): C 170.046 170.046 173.356 -3.310 RESID 40 (S): CA 54.925 54.925 56.770 -1.845 RESID 40 (S): CB 46.694 46.694 65.549 -18.855 RESID 40 (S): H 8.569 8.569 7.988 0.581 RESID 41 (A): N 125.900 125.900 128.700 -2.800 RESID 41 (A): HA 5.016 5.016 4.954 0.062 RESID 41 (A): C 175.352 175.352 177.473 -2.121 RESID 41 (A): CA 49.309 49.309 50.954 -1.645 RESID 41 (A): CB 27.376 27.376 20.463 6.913 RESID 41 (A): H 8.357 8.357 8.836 -0.479 RESID 42 (E): N 125.400 125.400 123.375 2.025 RESID 42 (E): HA 4.444 4.444 4.449 -0.005 RESID 42 (E): C 174.014 174.014 176.906 -2.892 RESID 42 (E): CA 54.611 54.611 57.266 -2.655 RESID 42 (E): CB 28.181 28.181 30.538 -2.357 RESID 42 (E): H 8.485 8.485 9.374 -0.889 RESID 43 (S): N 113.900 113.900 115.054 -1.154 RESID 43 (S): HA 4.516 4.516 4.717 -0.201 RESID 43 (S): C 171.119 171.119 173.481 -2.362 RESID 43 (S): CA 55.014 55.014 57.695 -2.681 RESID 43 (S): CB 61.687 61.687 64.768 -3.081 RESID 43 (S): H 8.020 8.020 7.936 0.084 RESID 44 (V): N 121.100 121.100 122.175 -1.075 RESID 44 (V): HA 3.868 3.868 4.015 -0.147 RESID 44 (V): C 175.533 175.533 176.777 -1.244 RESID 44 (V): CA 62.838 62.838 63.038 -0.200 RESID 44 (V): CB 28.991 28.991 30.716 -1.725 RESID 44 (V): H 8.113 8.113 8.315 -0.202 RESID 45 (G): N 115.545 115.545 115.108 0.437 RESID 45 (G): C 170.948 170.948 173.518 -2.570 RESID 45 (G): CA 43.553 43.553 44.842 -1.289 RESID 45 (G): H 8.807 8.807 8.529 0.278 RESID 46 (E): N 121.200 121.200 124.431 -3.231 RESID 46 (E): HA 5.442 5.442 4.803 0.639 RESID 46 (E): C 173.583 173.583 175.838 -2.255 RESID 46 (E): CA 52.751 52.751 56.613 -3.862 RESID 46 (E): CB 29.432 29.432 30.552 -1.120 RESID 46 (E): H 7.985 7.985 7.943 0.042 RESID 47 (V): N 116.400 116.400 119.434 -3.034 RESID 47 (V): HA 5.505 5.505 4.913 0.592 RESID 47 (V): C 172.960 172.960 174.072 -1.112 RESID 47 (V): CA 56.846 56.846 59.742 -2.896 RESID 47 (V): CB 33.714 33.714 35.207 -1.493 RESID 47 (V): H 9.560 9.560 8.707 0.853 RESID 48 (Y): N 117.400 117.400 120.865 -3.465 RESID 48 (Y): HA 5.290 5.290 4.970 0.320 RESID 48 (Y): C 173.423 173.423 175.912 -2.489 RESID 48 (Y): CA 54.331 54.331 56.711 -2.380 RESID 48 (Y): CB 39.296 39.296 39.973 -0.677 RESID 48 (Y): H 8.415 8.415 8.394 0.021 RESID 49 (I): N 123.100 123.100 126.771 -3.671 RESID 49 (I): HA 4.341 4.341 4.047 0.294 RESID 49 (I): C 170.853 170.853 174.310 -3.457 RESID 49 (I): CA 59.573 59.573 61.330 -1.757 RESID 49 (I): CB 40.504 40.504 37.117 3.387 RESID 49 (I): H 10.532 10.532 8.922 1.610 RESID 50 (K): N 122.800 122.800 128.592 -5.792 RESID 50 (K): HA 4.991 4.991 4.857 0.134 RESID 50 (K): C 173.759 173.759 175.077 -1.318 RESID 50 (K): CA 51.179 51.179 53.769 -2.590 RESID 50 (K): CB 34.816 34.816 35.870 -1.054 RESID 50 (K): H 9.111 9.111 7.859 1.252 RESID 51 (S): N 117.579 117.579 119.394 -1.815 RESID 51 (S): HA 4.666 4.666 4.855 -0.189 RESID 51 (S): C 175.084 175.084 175.895 -0.811 RESID 51 (S): CA 55.043 55.043 57.012 -1.969 RESID 51 (S): CB 61.065 61.065 64.376 -3.311 RESID 51 (S): H 8.920 8.920 8.478 0.442 RESID 52 (T): N 123.200 123.200 118.919 4.281 RESID 52 (T): HA 3.996 3.996 4.205 -0.209 RESID 52 (T): C 173.566 173.566 175.859 -2.293 RESID 52 (T): CA 62.792 62.792 64.384 -1.592 RESID 52 (T): CB 65.611 65.611 69.136 -3.525 RESID 52 (T): H 8.342 8.342 8.503 -0.161 RESID 53 (E): N 122.000 122.000 121.505 0.495 RESID 53 (E): HA 4.311 4.311 4.192 0.119 RESID 53 (E): C 175.327 175.327 178.179 -2.852 RESID 53 (E): CA 55.889 55.889 58.480 -2.591 RESID 53 (E): CB 28.359 28.359 29.850 -1.491 RESID 53 (E): H 8.312 8.312 8.291 0.021 RESID 54 (T): N 103.100 103.100 112.496 -9.396 RESID 54 (T): HA 4.681 4.681 4.306 0.375 RESID 54 (T): C 173.942 173.942 175.867 -1.925 RESID 54 (T): CA 58.555 58.555 62.372 -3.817 RESID 54 (T): CB 69.030 69.030 69.476 -0.446 RESID 54 (T): H 7.724 7.724 7.760 -0.036 RESID 55 (G): N 110.700 110.700 108.697 2.003 RESID 55 (G): C 170.694 170.694 174.043 -3.349 RESID 55 (G): CA 43.594 43.594 44.801 -1.207 RESID 55 (G): H 7.643 7.643 8.362 -0.719 RESID 56 (Q): N 115.000 115.000 118.651 -3.651 RESID 56 (Q): HA 4.311 4.311 4.681 -0.370 RESID 56 (Q): C 172.141 172.141 175.438 -3.297 RESID 56 (Q): CA 53.898 53.898 54.941 -1.043 RESID 56 (Q): CB 30.456 30.456 30.990 -0.534 RESID 56 (Q): H 7.281 7.281 7.393 -0.112 RESID 57 (Y): N 119.400 119.400 120.122 -0.722 RESID 57 (Y): HA 4.128 4.128 5.005 -0.877 RESID 57 (Y): C 173.320 173.320 175.978 -2.658 RESID 57 (Y): CA 53.356 53.356 57.747 -4.391 RESID 57 (Y): CB 40.466 40.466 39.931 0.535 RESID 57 (Y): H 9.254 9.254 8.634 0.620 RESID 58 (L): N 123.600 123.600 123.975 -0.375 RESID 58 (L): HA 4.128 4.128 4.342 -0.214 RESID 58 (L): C 172.320 172.320 175.286 -2.966 RESID 58 (L): CA 53.256 53.256 55.370 -2.114 RESID 58 (L): CB 40.466 40.466 43.149 -2.683 RESID 58 (L): H 9.126 9.126 8.837 0.289 RESID 59 (A): N 126.947 126.947 127.510 -0.563 RESID 59 (A): HA 5.124 5.124 5.170 -0.046 RESID 59 (A): C 172.722 172.722 175.059 -2.337 RESID 59 (A): CA 48.450 48.450 50.322 -1.872 RESID 59 (A): CB 21.261 21.261 22.377 -1.116 RESID 59 (A): H 8.656 8.656 8.361 0.295 RESID 60 (M): N 116.602 116.602 123.569 -6.967 RESID 60 (M): HA 5.527 5.527 5.657 -0.130 RESID 60 (M): C 173.753 173.753 175.159 -1.406 RESID 60 (M): CA 52.251 52.251 54.115 -1.864 RESID 60 (M): CB 35.046 35.046 35.989 -0.943 RESID 60 (M): H 7.521 7.521 8.136 -0.615 RESID 61 (D): N 128.445 128.445 125.448 2.997 RESID 61 (D): HA 5.046 5.046 5.309 -0.263 RESID 61 (D): C 175.800 175.800 177.577 -1.777 RESID 61 (D): CA 51.480 51.480 53.326 -1.846 RESID 61 (D): CB 39.346 39.346 41.779 -2.433 RESID 61 (D): H 9.159 9.159 8.261 0.898 RESID 62 (T): N 107.806 107.806 112.028 -4.222 RESID 62 (T): HA 4.134 4.134 4.221 -0.087 RESID 62 (T): C 172.355 172.355 175.688 -3.333 RESID 62 (T): CA 62.626 62.626 65.397 -2.771 RESID 62 (T): CB 66.955 66.955 69.034 -2.079 RESID 62 (T): H 7.972 7.972 8.676 -0.704 RESID 63 (D): N 119.831 119.831 117.919 1.912 RESID 63 (D): HA 4.964 4.964 4.642 0.322 RESID 63 (D): C 174.438 174.438 177.020 -2.582 RESID 63 (D): CA 51.865 51.865 55.687 -3.821 RESID 63 (D): CB 39.182 39.182 41.844 -2.663 RESID 63 (D): H 8.333 8.333 7.843 0.490 RESID 64 (G): N 109.142 109.142 106.895 2.247 RESID 64 (G): C 171.248 171.248 172.669 -1.421 RESID 64 (G): CA 42.923 42.923 44.571 -1.648 RESID 64 (G): H 8.264 8.264 8.310 -0.046 RESID 65 (L): N 123.137 123.137 120.314 2.823 RESID 65 (L): HA 4.529 4.529 4.711 -0.182 RESID 65 (L): C 174.507 174.507 176.011 -1.504 RESID 65 (L): CA 52.224 52.224 53.205 -0.981 RESID 65 (L): CB 40.557 40.557 45.586 -5.029 RESID 65 (L): H 8.636 8.636 7.406 1.230 RESID 66 (L): N 124.493 124.493 122.415 2.078 RESID 66 (L): HA 5.714 5.714 5.232 0.482 RESID 66 (L): C 174.070 174.070 176.620 -2.550 RESID 66 (L): CA 51.635 51.635 54.384 -2.749 RESID 66 (L): CB 40.474 40.474 42.320 -1.846 RESID 66 (L): H 7.431 7.431 8.620 -1.189 RESID 67 (Y): N 120.360 120.360 120.993 -0.633 RESID 67 (Y): HA 5.023 5.023 4.969 0.054 RESID 67 (Y): C 169.640 169.640 173.769 -4.129 RESID 67 (Y): CA 54.076 54.076 55.890 -1.814 RESID 67 (Y): CB 38.903 38.903 40.935 -2.032 RESID 67 (Y): H 9.237 9.237 8.640 0.597 RESID 68 (G): N 105.646 105.646 108.216 -2.570 RESID 68 (G): C 170.551 170.551 173.432 -2.881 RESID 68 (G): CA 41.569 41.569 44.140 -2.571 RESID 68 (G): H 8.928 8.928 8.030 0.898 RESID 69 (S): N 120.100 120.100 118.965 1.135 RESID 69 (S): HA 4.966 4.966 4.850 0.116 RESID 69 (S): C 174.219 174.219 175.372 -1.153 RESID 69 (S): CA 53.737 53.737 56.535 -2.797 RESID 69 (S): CB 63.042 63.042 64.814 -1.772 RESID 69 (S): H 9.608 9.608 8.735 0.873 RESID 70 (Q): N 127.339 127.339 122.496 4.843 RESID 70 (Q): HA 4.286 4.286 4.439 -0.153 RESID 70 (Q): C 173.241 173.241 176.718 -3.477 RESID 70 (Q): CA 56.139 56.139 57.872 -1.733 RESID 70 (Q): CB 27.092 27.092 29.212 -2.120 RESID 70 (Q): H 9.343 9.343 8.875 0.468 RESID 71 (T): N 108.100 108.100 112.833 -4.733 RESID 71 (T): HA 4.780 4.780 4.768 0.012 RESID 71 (T): CA 55.203 55.203 58.836 -3.633 RESID 71 (T): H 7.532 7.532 7.960 -0.428 RESID 72 (P): HA 4.173 4.173 4.193 -0.020 RESID 72 (P): C 172.920 172.920 175.649 -2.729 RESID 72 (P): CA 60.050 60.050 62.607 -2.557 RESID 72 (P): CB 26.678 26.678 31.700 -5.022 RESID 73 (N): N 119.200 119.200 119.852 -0.652 RESID 73 (N): CA 49.994 49.994 51.760 -1.766 RESID 73 (N): H 7.321 7.321 7.547 -0.226 RESID 74 (E): HA 4.130 4.130 3.911 0.219 RESID 74 (E): C 176.352 176.352 177.734 -1.382 RESID 74 (E): CA 57.131 57.131 59.038 -1.907 RESID 74 (E): CB 27.005 27.005 29.071 -2.066 RESID 74 (E): H 9.030 9.030 8.797 0.233 RESID 75 (E): N 119.200 119.200 118.599 0.601 RESID 75 (E): HA 4.206 4.206 4.169 0.037 RESID 75 (E): C 173.866 173.866 177.156 -3.290 RESID 75 (E): CA 56.343 56.343 57.742 -1.399 RESID 75 (E): CB 26.028 26.028 29.978 -3.950 RESID 75 (E): H 8.574 8.574 8.288 0.286 RESID 76 (C): N 113.800 113.800 117.586 -3.786 RESID 76 (C): HA 5.426 5.426 4.922 0.504 RESID 76 (C): C 170.849 170.849 173.195 -2.346 RESID 76 (C): CA 55.635 55.635 58.406 -2.771 RESID 76 (C): CB 26.036 26.036 26.832 -0.796 RESID 76 (C): H 7.727 7.727 7.511 0.216 RESID 77 (L): N 118.069 118.069 120.681 -2.612 RESID 77 (L): HA 4.555 4.555 4.173 0.382 RESID 77 (L): C 173.882 173.882 175.018 -1.136 RESID 77 (L): CA 51.793 51.793 53.678 -1.885 RESID 77 (L): CB 42.123 42.123 43.304 -1.181 RESID 77 (L): H 6.241 6.241 6.819 -0.578 RESID 78 (F): N 122.377 122.377 120.843 1.534 RESID 78 (F): HA 5.169 5.169 5.212 -0.043 RESID 78 (F): C 171.853 171.853 174.652 -2.799 RESID 78 (F): CA 54.917 54.917 56.679 -1.762 RESID 78 (F): CB 40.597 40.597 43.307 -2.710 RESID 78 (F): H 9.067 9.067 8.019 1.048 RESID 79 (L): N 122.126 122.126 123.214 -1.088 RESID 79 (L): HA 4.686 4.686 4.700 -0.014 RESID 79 (L): C 173.055 173.055 176.165 -3.110 RESID 79 (L): CA 51.232 51.232 54.165 -2.933 RESID 79 (L): CB 38.511 38.511 42.380 -3.869 RESID 79 (L): H 9.958 9.958 9.248 0.710 RESID 80 (E): N 126.300 126.300 127.078 -0.778 RESID 80 (E): HA 4.832 4.832 4.631 0.201 RESID 80 (E): C 173.355 173.355 175.836 -2.481 RESID 80 (E): CA 52.558 52.558 56.800 -4.242 RESID 80 (E): CB 30.892 30.892 30.837 0.055 RESID 80 (E): H 8.347 8.347 8.495 -0.148 RESID 81 (R): N 129.522 129.522 124.269 5.253 RESID 81 (R): HA 4.659 4.659 4.667 -0.008 RESID 81 (R): C 172.258 172.258 174.534 -2.276 RESID 81 (R): CA 52.288 52.288 53.658 -1.370 RESID 81 (R): CB 38.588 38.588 33.573 5.015 RESID 81 (R): H 8.840 8.840 8.531 0.309 RESID 82 (L): N 125.700 125.700 123.491 2.209 RESID 82 (L): HA 4.875 4.875 4.909 -0.034 RESID 82 (L): C 174.567 174.567 176.304 -1.737 RESID 82 (L): CA 52.631 52.631 53.937 -1.306 RESID 82 (L): CB 40.304 40.304 42.908 -2.604 RESID 82 (L): H 8.347 8.347 8.702 -0.355 RESID 83 (E): N 116.100 116.100 127.481 -11.381 RESID 83 (E): HA 4.974 4.974 4.608 0.366 RESID 83 (E): C 174.885 174.885 176.180 -1.295 RESID 83 (E): CA 51.723 51.723 55.874 -4.151 RESID 83 (E): CB 33.703 33.703 31.479 2.224 RESID 83 (E): H 7.204 7.204 8.516 -1.312 RESID 84 (E): N 120.300 120.300 123.796 -3.496 RESID 84 (E): HA 4.112 4.112 4.040 0.072 RESID 84 (E): C 174.261 174.261 175.647 -1.386 RESID 84 (E): CA 55.553 55.553 57.444 -1.891 RESID 84 (E): CB 27.117 27.117 28.249 -1.132 RESID 84 (E): H 8.626 8.626 9.190 -0.564 RESID 85 (N): N 114.800 114.800 113.208 1.592 RESID 85 (N): HA 4.343 4.343 4.398 -0.055 RESID 85 (N): C 172.203 172.203 174.364 -2.161 RESID 85 (N): CA 51.788 51.788 54.679 -2.892 RESID 85 (N): CB 35.301 35.301 37.812 -2.510 RESID 85 (N): H 8.429 8.429 8.706 -0.277 RESID 86 (H): N 108.737 108.737 115.836 -7.099 RESID 86 (H): HA 4.260 4.260 4.558 -0.298 RESID 86 (H): C 171.039 171.039 174.556 -3.517 RESID 86 (H): CA 55.255 55.255 57.305 -2.050 RESID 86 (H): CB 24.858 24.858 31.792 -6.934 RESID 86 (H): H 8.081 8.081 7.741 0.340 RESID 87 (Y): N 117.738 117.738 118.404 -0.666 RESID 87 (Y): HA 4.836 4.836 4.737 0.099 RESID 87 (Y): C 171.983 171.983 175.351 -3.368 RESID 87 (Y): CA 56.163 56.163 59.021 -2.858 RESID 87 (Y): CB 38.643 38.643 39.179 -0.536 RESID 87 (Y): H 7.632 7.632 7.739 -0.107 RESID 88 (N): N 118.891 118.891 118.524 0.367 RESID 88 (N): HA 5.837 5.837 5.573 0.264 RESID 88 (N): C 172.471 172.471 174.658 -2.187 RESID 88 (N): CA 50.063 50.063 52.645 -2.582 RESID 88 (N): CB 40.242 40.242 41.574 -1.332 RESID 88 (N): H 9.840 9.840 8.892 0.948 RESID 89 (T): N 108.521 108.521 113.772 -5.251 RESID 89 (T): HA 5.127 5.127 4.899 0.228 RESID 89 (T): C 170.548 170.548 173.014 -2.466 RESID 89 (T): CA 57.357 57.357 59.980 -2.623 RESID 89 (T): CB 70.868 70.868 72.190 -1.322 RESID 89 (T): H 8.380 8.380 8.634 -0.254 RESID 90 (Y): N 119.000 119.000 121.778 -2.778 RESID 90 (Y): HA 5.472 5.472 5.159 0.313 RESID 90 (Y): C 172.442 172.442 174.853 -2.411 RESID 90 (Y): CA 55.106 55.106 56.753 -1.647 RESID 90 (Y): CB 39.047 39.047 40.206 -1.159 RESID 90 (Y): H 10.247 10.247 8.954 1.293 RESID 91 (I): N 122.546 122.546 123.130 -0.584 RESID 91 (I): HA 4.673 4.673 4.537 0.136 RESID 91 (I): C 172.924 172.924 175.757 -2.833 RESID 91 (I): CA 56.346 56.346 60.024 -3.678 RESID 91 (I): CB 36.627 36.627 40.521 -3.894 RESID 91 (I): H 8.781 8.781 8.503 0.278 RESID 92 (S): N 120.200 120.200 121.568 -1.368 RESID 92 (S): HA 4.016 4.016 4.321 -0.305 RESID 92 (S): C 172.863 172.863 174.242 -1.379 RESID 92 (S): CA 55.781 55.781 58.423 -2.642 RESID 92 (S): CB 62.382 62.382 64.028 -1.645 RESID 92 (S): H 8.191 8.191 8.170 0.021 RESID 93 (K): N 130.618 130.618 126.447 4.171 RESID 93 (K): HA 3.779 3.779 3.949 -0.170 RESID 93 (K): C 176.938 176.938 178.746 -1.808 RESID 93 (K): CA 57.942 57.942 59.144 -1.202 RESID 93 (K): CB 30.889 30.889 32.573 -1.684 RESID 93 (K): H 7.993 7.993 7.936 0.057 RESID 94 (K): N 120.044 120.044 116.896 3.148 RESID 94 (K): HA 3.851 3.851 3.966 -0.115 RESID 94 (K): C 174.491 174.491 177.039 -2.548 RESID 94 (K): CA 55.868 55.868 57.356 -1.488 RESID 94 (K): CB 30.329 30.329 32.338 -2.009 RESID 94 (K): H 8.616 8.616 8.021 0.595 RESID 95 (H): N 114.486 114.486 117.970 -3.484 RESID 95 (H): HA 4.604 4.604 4.680 -0.076 RESID 95 (H): C 173.734 173.734 173.730 0.004 RESID 95 (H): CA 51.180 51.180 54.544 -3.364 RESID 95 (H): CB 26.844 26.844 28.627 -1.783 RESID 95 (H): H 7.249 7.249 7.622 -0.373 RESID 96 (A): N 125.204 125.204 123.668 1.536 RESID 96 (A): HA 4.131 4.131 4.189 -0.058 RESID 96 (A): C 178.508 178.508 179.205 -0.697 RESID 96 (A): CA 53.758 53.758 53.983 -0.224 RESID 96 (A): CB 16.578 16.578 19.710 -3.132 RESID 96 (A): H 7.104 7.104 7.699 -0.595 RESID 97 (E): N 118.007 118.007 120.007 -2.000 RESID 97 (E): HA 4.063 4.063 4.030 0.033 RESID 97 (E): C 174.813 174.813 177.623 -2.810 RESID 97 (E): CA 56.153 56.153 58.520 -2.367 RESID 97 (E): CB 26.241 26.241 28.312 -2.071 RESID 97 (E): H 8.857 8.857 8.726 0.131 RESID 98 (K): N 116.241 116.241 117.419 -1.178 RESID 98 (K): HA 4.280 4.280 4.333 -0.053 RESID 98 (K): C 173.361 173.361 175.230 -1.869 RESID 98 (K): CA 52.852 52.852 56.033 -3.181 RESID 98 (K): CB 29.959 29.959 32.157 -2.198 RESID 98 (K): H 7.196 7.196 7.753 -0.557 RESID 99 (N): N 113.000 113.000 115.873 -2.873 RESID 99 (N): HA 3.772 3.772 4.386 -0.614 RESID 99 (N): C 170.506 170.506 174.061 -3.555 RESID 99 (N): CA 52.240 52.240 53.954 -1.714 RESID 99 (N): CB 35.289 35.289 36.829 -1.540 RESID 99 (N): H 7.842 7.842 7.613 0.229 RESID 100 (W): N 116.000 116.000 118.835 -2.835 RESID 100 (W): HA 4.816 4.816 5.065 -0.249 RESID 100 (W): C 171.701 171.701 175.323 -3.622 RESID 100 (W): CA 53.179 53.179 54.458 -1.278 RESID 100 (W): CB 28.228 28.228 29.529 -1.302 RESID 100 (W): H 6.369 6.369 7.500 -1.131 RESID 101 (F): N 124.185 124.185 120.595 3.590 RESID 101 (F): HA 5.373 5.373 5.232 0.141 RESID 101 (F): C 175.044 175.044 176.336 -1.292 RESID 101 (F): CA 55.472 55.472 56.228 -0.756 RESID 101 (F): CB 39.220 39.220 42.347 -3.127 RESID 101 (F): H 8.026 8.026 8.348 -0.322 RESID 102 (V): N 120.282 120.282 120.346 -0.064 RESID 102 (V): HA 3.939 3.939 4.346 -0.407 RESID 102 (V): C 174.220 174.220 175.142 -0.922 RESID 102 (V): CA 60.975 60.975 61.943 -0.968 RESID 102 (V): CB 30.243 30.243 32.785 -2.542 RESID 102 (V): H 8.499 8.499 8.325 0.174 RESID 103 (G): N 114.668 114.668 113.579 1.089 RESID 103 (G): C 169.388 169.388 172.133 -2.745 RESID 103 (G): CA 43.802 43.802 44.775 -0.973 RESID 103 (G): H 8.996 8.996 8.253 0.743 RESID 104 (L): N 119.100 119.100 119.549 -0.449 RESID 104 (L): HA 4.959 4.959 5.196 -0.237 RESID 104 (L): C 174.252 174.252 175.877 -1.625 RESID 104 (L): CA 51.207 51.207 53.397 -2.190 RESID 104 (L): CB 43.579 43.579 46.596 -3.017 RESID 104 (L): H 8.118 8.118 7.717 0.401 RESID 105 (K): N 118.900 118.900 121.395 -2.495 RESID 105 (K): HA 4.215 4.215 4.162 0.053 RESID 105 (K): C 176.404 176.404 177.387 -0.983 RESID 105 (K): CA 54.035 54.035 56.451 -2.416 RESID 105 (K): H 8.847 8.847 8.253 0.594 RESID 106 (K): N 122.172 122.172 119.558 2.614 RESID 106 (K): HA 3.624 3.624 3.923 -0.299 RESID 106 (K): C 174.499 174.499 178.475 -3.976 RESID 106 (K): CA 57.672 57.672 59.788 -2.116 RESID 106 (K): CB 29.780 29.780 32.304 -2.524 RESID 106 (K): H 8.980 8.980 8.556 0.424 RESID 107 (N): N 112.743 112.743 114.919 -2.176 RESID 107 (N): HA 4.678 4.678 4.570 0.108 RESID 107 (N): C 174.511 174.511 175.192 -0.681 RESID 107 (N): CA 49.523 49.523 53.758 -4.235 RESID 107 (N): CB 35.121 35.121 38.175 -3.054 RESID 107 (N): H 7.352 7.352 8.187 -0.835 RESID 108 (G): N 109.900 109.900 105.819 4.081 RESID 108 (G): C 169.305 169.305 173.151 -3.846 RESID 108 (G): CA 42.207 42.207 44.406 -2.199 RESID 108 (G): H 7.656 7.656 7.846 -0.190 RESID 109 (S): N 112.357 112.357 114.187 -1.830 RESID 109 (S): HA 4.755 4.755 4.702 0.053 RESID 109 (S): C 171.244 171.244 173.773 -2.529 RESID 109 (S): CA 55.139 55.139 57.003 -1.864 RESID 109 (S): CB 62.749 62.749 66.953 -4.204 RESID 109 (S): H 7.280 7.280 7.502 -0.222 RESID 110 (C): N 119.883 119.883 121.461 -1.578 RESID 110 (C): HA 4.296 4.296 4.477 -0.181 RESID 110 (C): C 172.131 172.131 174.878 -2.747 RESID 110 (C): CA 57.858 57.858 58.843 -0.985 RESID 110 (C): CB 37.322 37.322 28.892 8.430 RESID 110 (C): H 9.070 9.070 8.703 0.367 RESID 111 (K): N 128.642 128.642 123.332 5.310 RESID 111 (K): HA 4.380 4.380 4.367 0.013 RESID 111 (K): C 172.265 172.265 176.437 -4.172 RESID 111 (K): CA 52.117 52.117 54.947 -2.830 RESID 111 (K): CB 30.980 30.980 33.512 -2.532 RESID 111 (K): H 8.095 8.095 8.133 -0.038 RESID 112 (R): N 124.700 124.700 122.094 2.606 RESID 112 (R): HA 4.252 4.252 4.562 -0.310 RESID 112 (R): C 175.240 175.240 177.992 -2.752 RESID 112 (R): CA 54.295 54.295 55.926 -1.631 RESID 112 (R): CB 28.927 28.927 31.437 -2.510 RESID 112 (R): H 8.566 8.566 8.470 0.096 RESID 113 (G): N 106.636 106.636 110.521 -3.885 RESID 113 (G): C 169.610 169.610 172.796 -3.186 RESID 113 (G): CA 44.552 44.552 46.337 -1.785 RESID 113 (G): H 9.408 9.408 7.968 1.440 RESID 114 (P): HA 4.321 4.321 4.179 0.141 RESID 114 (P): C 174.543 174.543 178.029 -3.486 RESID 114 (P): CA 62.529 62.529 64.186 -1.657 RESID 115 (R): N 114.500 114.500 115.279 -0.779 RESID 115 (R): HA 4.508 4.508 4.238 0.270 RESID 115 (R): C 174.680 174.680 176.590 -1.910 RESID 115 (R): CA 52.011 52.011 56.975 -4.964 RESID 115 (R): CB 27.143 27.143 30.169 -3.026 RESID 115 (R): H 8.067 8.067 8.167 -0.100 RESID 116 (T): N 111.716 111.716 111.202 0.514 RESID 116 (T): HA 5.198 5.198 4.485 0.713 RESID 116 (T): C 172.573 172.573 174.021 -1.448 RESID 116 (T): CA 58.712 58.712 61.796 -3.084 RESID 116 (T): CB 70.086 70.086 70.305 -0.218 RESID 116 (T): H 7.643 7.643 7.396 0.247 RESID 117 (H): N 112.914 112.914 120.543 -7.629 RESID 117 (H): HA 4.868 4.868 4.798 0.070 RESID 117 (H): C 170.344 170.344 172.496 -2.152 RESID 117 (H): CA 53.291 53.291 54.871 -1.580 RESID 117 (H): CB 29.133 29.133 30.652 -1.519 RESID 117 (H): H 7.091 7.091 7.914 -0.823 RESID 118 (Y): N 123.051 123.051 119.217 3.834 RESID 118 (Y): HA 3.897 3.897 4.132 -0.235 RESID 118 (Y): C 174.446 174.446 177.271 -2.825 RESID 118 (Y): CA 58.801 58.801 60.217 -1.416 RESID 118 (Y): CB 29.959 29.959 38.668 -8.709 RESID 118 (Y): H 9.020 9.020 8.555 0.465 RESID 119 (G): N 116.885 116.885 110.593 6.292 RESID 119 (G): C 172.439 172.439 173.144 -0.705 RESID 119 (G): CA 42.599 42.599 45.026 -2.426 RESID 119 (G): H 7.999 7.999 8.670 -0.671 RESID 120 (Q): N 118.266 118.266 118.232 0.034 RESID 120 (Q): HA 4.262 4.262 4.337 -0.075 RESID 120 (Q): C 174.995 174.995 175.101 -0.106 RESID 120 (Q): CA 52.617 52.617 54.249 -1.632 RESID 120 (Q): CB 27.324 27.324 31.508 -4.184 RESID 120 (Q): H 7.003 7.003 7.675 -0.672 RESID 121 (K): N 121.222 121.222 120.767 0.455 RESID 121 (K): HA 3.809 3.809 4.078 -0.269 RESID 121 (K): C 172.702 172.702 178.423 -5.721 RESID 121 (K): CA 56.243 56.243 58.387 -2.144 RESID 121 (K): CB 29.598 29.598 32.528 -2.930 RESID 121 (K): H 8.477 8.477 8.514 -0.037 RESID 122 (A): N 116.019 116.019 122.284 -6.265 RESID 122 (A): HA 3.947 3.947 3.913 0.034 RESID 122 (A): C 172.756 172.756 179.027 -6.271 RESID 122 (A): CA 52.338 52.338 54.610 -2.272 RESID 122 (A): CB 18.675 18.675 18.279 0.396 RESID 122 (A): H 7.526 7.526 7.850 -0.324 RESID 123 (I): N 101.200 101.200 111.076 -9.876 RESID 123 (I): HA 5.184 5.184 4.345 0.839 RESID 123 (I): C 172.790 172.790 175.029 -2.239 RESID 123 (I): CA 57.297 57.297 61.833 -4.536 RESID 123 (I): CB 35.425 35.425 37.580 -2.155 RESID 123 (I): H 5.794 5.794 7.595 -1.801 RESID 124 (L): N 121.554 121.554 120.616 0.938 RESID 124 (L): HA 4.597 4.597 4.276 0.321 RESID 124 (L): C 173.411 173.411 175.671 -2.260 RESID 124 (L): CA 51.686 51.686 55.080 -3.394 RESID 124 (L): CB 39.622 39.622 41.792 -2.170 RESID 124 (L): H 6.716 6.716 6.898 -0.182 RESID 125 (F): N 121.900 121.900 120.229 1.671 RESID 125 (F): HA 5.612 5.612 5.440 0.172 RESID 125 (F): C 172.768 172.768 174.707 -1.939 RESID 125 (F): CA 54.604 54.604 56.741 -2.137 RESID 125 (F): CB 41.692 41.692 44.296 -2.604 RESID 125 (F): H 9.226 9.226 8.133 1.093 RESID 126 (L): N 125.427 125.427 121.669 3.758 RESID 126 (L): CA 48.875 48.875 52.241 -3.366 RESID 126 (L): H 9.932 9.932 8.965 0.967 RESID 127 (P): HA 5.587 5.587 5.038 0.549 RESID 127 (P): C 174.541 174.541 176.435 -1.894 RESID 127 (P): CA 58.907 58.907 62.370 -3.463 RESID 127 (P): CB 28.730 28.730 31.870 -3.140 RESID 128 (L): N 129.196 129.196 125.656 3.540 RESID 128 (L): C 175.960 175.960 175.111 0.849 RESID 128 (L): CA 49.523 49.523 51.780 -2.257 RESID 128 (L): H 9.674 9.674 8.331 1.343 RESID 129 (P): HA 4.710 4.710 4.562 0.148 RESID 129 (P): C 174.414 174.414 176.599 -2.185 RESID 129 (P): CA 60.043 60.043 62.498 -2.455 RESID 129 (P): CB 29.800 29.800 32.394 -2.594 N HA C CA CB H RESID 3 (K): 10.407 -0.015 ----- -1.988 ----- 0.300 RESID 4 (P): ----- 0.457 -3.344 -2.396 -1.391 ----- RESID 5 (K): 0.010 0.074 -3.970 -2.716 -2.343 1.331 RESID 6 (L): -4.306 0.294 -1.724 -3.787 -2.366 0.169 RESID 7 (L): 1.530 0.366 -3.380 -0.627 ----- 1.273 RESID 8 (Y): -2.191 0.066 -3.423 -2.455 -1.561 -0.083 RESID 9 (C): 2.888 -0.036 -1.832 -1.673 -3.175 1.347 RESID 10 (S): 0.042 -0.360 -2.483 -0.515 -1.127 0.150 RESID 11 (N): 0.418 -0.318 ----- -2.369 ----- 0.092 RESID 12 (G): 5.645 ----- -1.696 -2.731 ----- -0.863 RESID 13 (G): 0.472 ----- -2.320 -0.320 ----- -0.363 RESID 14 (H): -3.434 -1.067 -2.419 -0.211 -1.125 -0.948 RESID 15 (F): 1.008 0.037 -2.157 -2.507 -3.349 0.161 RESID 16 (L): 0.122 -0.018 -3.915 -0.548 -0.513 0.075 RESID 17 (R): -0.578 0.010 -3.306 -1.497 -0.564 1.174 RESID 18 (I): -4.003 0.019 -1.123 -2.403 ----- -0.900 RESID 19 (L): 0.170 ----- ----- -2.048 ----- 0.830 RESID 20 (P): ----- 0.019 -2.864 -2.236 -2.170 ----- RESID 21 (D): 0.025 -0.018 -2.120 -2.896 -3.089 -0.896 RESID 22 (G): 0.516 ----- -1.423 -1.581 ----- 0.743 RESID 23 (T): 0.872 -0.179 -2.936 -0.452 -4.116 0.348 RESID 24 (V): -5.922 0.240 -3.273 -3.462 -0.249 -0.482 RESID 25 (D): 6.186 -0.483 -4.228 -1.573 -5.779 0.499 RESID 26 (G): -3.241 ----- -3.453 -2.169 ----- -0.339 RESID 27 (T): -4.348 0.187 -4.798 -2.924 -3.524 0.419 RESID 28 (R): 2.076 0.217 -3.452 -2.484 6.671 0.215 RESID 29 (D): 2.027 0.067 -4.052 -4.288 -3.209 0.401 RESID 30 (R): 3.288 -0.435 -2.654 -2.257 -2.316 -0.219 RESID 31 (S): -0.946 -0.077 -1.782 -1.981 -0.495 0.236 RESID 32 (D): 3.272 -0.497 -1.109 0.228 -1.505 -0.490 RESID 33 (Q): 5.480 -0.311 -0.581 -0.683 -2.304 0.162 RESID 34 (H): 1.472 0.202 -4.321 -1.235 -5.392 1.708 RESID 35 (I): -7.026 0.992 -3.459 -3.651 -2.197 -0.771 RESID 36 (Q): 1.005 0.036 -1.931 -1.443 -3.846 -0.362 RESID 37 (L): 3.174 0.452 -1.973 -2.371 -3.135 1.149 RESID 38 (Q): -2.793 0.009 -1.457 -2.650 -0.747 0.854 RESID 39 (L): 2.723 0.702 -1.850 -1.289 -1.974 0.243 RESID 40 (S): -2.288 -0.249 -3.310 -1.845 -18.855 0.581 RESID 41 (A): -2.800 0.062 -2.121 -1.645 6.913 -0.479 RESID 42 (E): 2.025 -0.005 -2.892 -2.655 -2.357 -0.889 RESID 43 (S): -1.154 -0.201 -2.362 -2.681 -3.081 0.084 RESID 44 (V): -1.075 -0.147 -1.244 -0.200 -1.725 -0.202 RESID 45 (G): 0.437 ----- -2.570 -1.289 ----- 0.278 RESID 46 (E): -3.231 0.639 -2.255 -3.862 -1.120 0.042 RESID 47 (V): -3.034 0.592 -1.112 -2.896 -1.493 0.853 RESID 48 (Y): -3.465 0.320 -2.489 -2.380 -0.677 0.021 RESID 49 (I): -3.671 0.294 -3.457 -1.757 3.387 1.610 RESID 50 (K): -5.792 0.134 -1.318 -2.590 -1.054 1.252 RESID 51 (S): -1.815 -0.189 -0.811 -1.969 -3.311 0.442 RESID 52 (T): 4.281 -0.209 -2.293 -1.592 -3.525 -0.161 RESID 53 (E): 0.495 0.119 -2.852 -2.591 -1.491 0.021 RESID 54 (T): -9.396 0.375 -1.925 -3.817 -0.446 -0.036 RESID 55 (G): 2.003 ----- -3.349 -1.207 ----- -0.719 RESID 56 (Q): -3.651 -0.370 -3.297 -1.043 -0.534 -0.112 RESID 57 (Y): -0.722 -0.877 -2.658 -4.391 0.535 0.620 RESID 58 (L): -0.375 -0.214 -2.966 -2.114 -2.683 0.289 RESID 59 (A): -0.563 -0.046 -2.337 -1.872 -1.116 0.295 RESID 60 (M): -6.967 -0.130 -1.406 -1.864 -0.943 -0.615 RESID 61 (D): 2.997 -0.263 -1.777 -1.846 -2.433 0.898 RESID 62 (T): -4.222 -0.087 -3.333 -2.771 -2.079 -0.704 RESID 63 (D): 1.912 0.322 -2.582 -3.821 -2.663 0.490 RESID 64 (G): 2.247 ----- -1.421 -1.648 ----- -0.046 RESID 65 (L): 2.823 -0.182 -1.504 -0.981 -5.029 1.230 RESID 66 (L): 2.078 0.482 -2.550 -2.749 -1.846 -1.189 RESID 67 (Y): -0.633 0.054 -4.129 -1.814 -2.032 0.597 RESID 68 (G): -2.570 ----- -2.881 -2.571 ----- 0.898 RESID 69 (S): 1.135 0.116 -1.153 -2.797 -1.772 0.873 RESID 70 (Q): 4.843 -0.153 -3.477 -1.733 -2.120 0.468 RESID 71 (T): -4.733 0.012 ----- -3.633 ----- -0.428 RESID 72 (P): ----- -0.020 -2.729 -2.557 -5.022 ----- RESID 73 (N): -0.652 ----- ----- -1.766 ----- -0.226 RESID 74 (E): ----- 0.219 -1.382 -1.907 -2.066 0.233 RESID 75 (E): 0.601 0.037 -3.290 -1.399 -3.950 0.286 RESID 76 (C): -3.786 0.504 -2.346 -2.771 -0.796 0.216 RESID 77 (L): -2.612 0.382 -1.136 -1.885 -1.181 -0.578 RESID 78 (F): 1.534 -0.043 -2.799 -1.762 -2.710 1.048 RESID 79 (L): -1.088 -0.014 -3.110 -2.933 -3.869 0.710 RESID 80 (E): -0.778 0.201 -2.481 -4.242 0.055 -0.148 RESID 81 (R): 5.253 -0.008 -2.276 -1.370 5.015 0.309 RESID 82 (L): 2.209 -0.034 -1.737 -1.306 -2.604 -0.355 RESID 83 (E): -11.381 0.366 -1.295 -4.151 2.224 -1.312 RESID 84 (E): -3.496 0.072 -1.386 -1.891 -1.132 -0.564 RESID 85 (N): 1.592 -0.055 -2.161 -2.892 -2.510 -0.277 RESID 86 (H): -7.099 -0.298 -3.517 -2.050 -6.934 0.340 RESID 87 (Y): -0.666 0.099 -3.368 -2.858 -0.536 -0.107 RESID 88 (N): 0.367 0.264 -2.187 -2.582 -1.332 0.948 RESID 89 (T): -5.251 0.228 -2.466 -2.623 -1.322 -0.254 RESID 90 (Y): -2.778 0.313 -2.411 -1.647 -1.159 1.293 RESID 91 (I): -0.584 0.136 -2.833 -3.678 -3.894 0.278 RESID 92 (S): -1.368 -0.305 -1.379 -2.642 -1.645 0.021 RESID 93 (K): 4.171 -0.170 -1.808 -1.202 -1.684 0.057 RESID 94 (K): 3.148 -0.115 -2.548 -1.488 -2.009 0.595 RESID 95 (H): -3.484 -0.076 0.004 -3.364 -1.783 -0.373 RESID 96 (A): 1.536 -0.058 -0.697 -0.224 -3.132 -0.595 RESID 97 (E): -2.000 0.033 -2.810 -2.367 -2.071 0.131 RESID 98 (K): -1.178 -0.053 -1.869 -3.181 -2.198 -0.557 RESID 99 (N): -2.873 -0.614 -3.555 -1.714 -1.540 0.229 RESID 100 (W): -2.835 -0.249 -3.622 -1.278 -1.302 -1.131 RESID 101 (F): 3.590 0.141 -1.292 -0.756 -3.127 -0.322 RESID 102 (V): -0.064 -0.407 -0.922 -0.968 -2.542 0.174 RESID 103 (G): 1.089 ----- -2.745 -0.973 ----- 0.743 RESID 104 (L): -0.449 -0.237 -1.625 -2.190 -3.017 0.401 RESID 105 (K): -2.495 0.053 -0.983 -2.416 ----- 0.594 RESID 106 (K): 2.614 -0.299 -3.976 -2.116 -2.524 0.424 RESID 107 (N): -2.176 0.108 -0.681 -4.235 -3.054 -0.835 RESID 108 (G): 4.081 ----- -3.846 -2.199 ----- -0.190 RESID 109 (S): -1.830 0.053 -2.529 -1.864 -4.204 -0.222 RESID 110 (C): -1.578 -0.181 -2.747 -0.985 8.430 0.367 RESID 111 (K): 5.310 0.013 -4.172 -2.830 -2.532 -0.038 RESID 112 (R): 2.606 -0.310 -2.752 -1.631 -2.510 0.096 RESID 113 (G): -3.885 ----- -3.186 -1.785 ----- 1.440 RESID 114 (P): ----- 0.141 -3.486 -1.657 ----- ----- RESID 115 (R): -0.779 0.270 -1.910 -4.964 -3.026 -0.100 RESID 116 (T): 0.514 0.713 -1.448 -3.084 -0.218 0.247 RESID 117 (H): -7.629 0.070 -2.152 -1.580 -1.519 -0.823 RESID 118 (Y): 3.834 -0.235 -2.825 -1.416 -8.709 0.465 RESID 119 (G): 6.292 ----- -0.705 -2.426 ----- -0.671 RESID 120 (Q): 0.034 -0.075 -0.106 -1.632 -4.184 -0.672 RESID 121 (K): 0.455 -0.269 -5.721 -2.144 -2.930 -0.037 RESID 122 (A): -6.265 0.034 -6.271 -2.272 0.396 -0.324 RESID 123 (I): -9.876 0.839 -2.239 -4.536 -2.155 -1.801 RESID 124 (L): 0.938 0.321 -2.260 -3.394 -2.170 -0.182 RESID 125 (F): 1.671 0.172 -1.939 -2.137 -2.604 1.093 RESID 126 (L): 3.758 ----- ----- -3.366 ----- 0.967 RESID 127 (P): ----- 0.549 -1.894 -3.463 -3.140 ----- RESID 128 (L): 3.540 ----- 0.849 -2.257 ----- 1.343 RESID 129 (P): ----- 0.148 -2.185 -2.455 -2.594 ----- DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 121 Average Difference: 0.412 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 133 Average Difference: -0.032 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 2.666 ppm Count: 122 Average Difference: 2.426 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 2.444 ppm Count: 128 Average Difference: 2.214 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 3.517 ppm Count: 104 Average Difference: 2.014 +/- 2.897 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 122 Average Difference: -0.128 +/- 0.674 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.781 -0.781 RESID 2 (K): HA 4.270 4.270 4.520 -0.250 RESID 2 (K): C 174.300 174.300 176.438 -2.138 RESID 2 (K): CA 51.913 51.913 56.173 -4.260 RESID 2 (K): H 7.955 7.955 8.172 -0.217 RESID 3 (K): N 131.140 131.140 122.056 9.084 RESID 3 (K): HA 4.600 4.600 4.606 -0.006 RESID 3 (K): CA 51.900 51.900 53.988 -2.088 RESID 3 (K): H 8.060 8.060 7.803 0.257 RESID 4 (P): HA 4.716 4.716 4.511 0.205 RESID 4 (P): C 172.359 172.359 176.173 -3.814 RESID 4 (P): CA 60.687 60.687 62.809 -2.122 RESID 4 (P): CB 30.627 30.627 32.223 -1.596 RESID 5 (K): N 119.100 119.100 119.386 -0.286 RESID 5 (K): HA 5.062 5.062 5.104 -0.042 RESID 5 (K): C 171.776 171.776 175.549 -3.773 RESID 5 (K): CA 51.445 51.445 54.232 -2.787 RESID 5 (K): CB 34.945 34.945 37.068 -2.123 RESID 5 (K): H 9.357 9.357 7.895 1.462 RESID 6 (L): N 117.400 117.400 121.839 -4.439 RESID 6 (L): HA 4.984 4.984 4.792 0.192 RESID 6 (L): C 174.676 174.676 176.470 -1.794 RESID 6 (L): CA 50.259 50.259 53.712 -3.454 RESID 6 (L): CB 41.472 41.472 44.319 -2.847 RESID 6 (L): H 8.944 8.944 8.539 0.405 RESID 7 (L): N 125.000 125.000 124.740 0.260 RESID 7 (L): HA 5.083 5.083 4.587 0.496 RESID 7 (L): C 172.290 172.290 175.933 -3.643 RESID 7 (L): CA 53.596 53.596 54.115 -0.519 RESID 7 (L): H 10.297 10.297 8.761 1.536 RESID 8 (Y): N 125.000 125.000 127.062 -2.062 RESID 8 (Y): HA 4.592 4.592 4.728 -0.136 RESID 8 (Y): C 171.270 171.270 174.692 -3.422 RESID 8 (Y): CA 54.761 54.761 57.079 -2.318 RESID 8 (Y): CB 37.988 37.988 40.008 -2.020 RESID 8 (Y): H 8.483 8.483 8.354 0.129 RESID 9 (C): N 130.104 130.104 126.897 3.207 RESID 9 (C): HA 4.163 4.163 4.301 -0.138 RESID 9 (C): C 172.619 172.619 174.982 -2.363 RESID 9 (C): CA 55.588 55.588 57.292 -1.704 RESID 9 (C): CB 26.864 26.864 30.183 -3.319 RESID 9 (C): H 9.235 9.235 8.044 1.191 RESID 10 (S): N 122.600 122.600 123.155 -0.555 RESID 10 (S): HA 3.920 3.920 4.205 -0.285 RESID 10 (S): C 172.210 172.210 175.297 -3.087 RESID 10 (S): CA 57.853 57.853 59.623 -1.770 RESID 10 (S): CB 61.820 61.820 63.351 -1.531 RESID 10 (S): H 8.173 8.173 8.527 -0.354 RESID 11 (N): N 119.550 119.550 119.771 -0.221 RESID 11 (N): HA 4.360 4.360 4.541 -0.181 RESID 11 (N): CA 52.430 52.430 55.268 -2.838 RESID 11 (N): H 7.450 7.450 7.698 -0.248 RESID 12 (G): N 109.300 109.300 105.100 4.200 RESID 12 (G): C 171.806 171.806 174.239 -2.433 RESID 12 (G): CA 41.915 41.915 45.087 -3.172 RESID 12 (G): H 7.096 7.096 7.847 -0.751 RESID 13 (G): N 109.300 109.300 108.492 0.808 RESID 13 (G): C 170.445 170.445 172.630 -2.185 RESID 13 (G): CA 44.272 44.272 44.303 -0.032 RESID 13 (G): H 7.096 7.096 8.080 -0.984 RESID 14 (H): N 113.600 113.600 116.599 -2.999 RESID 14 (H): HA 4.104 4.104 5.167 -1.063 RESID 14 (H): C 171.281 171.281 173.584 -2.303 RESID 14 (H): CA 54.319 54.319 54.331 -0.012 RESID 14 (H): CB 31.792 31.792 32.735 -0.943 RESID 14 (H): H 6.302 6.302 7.500 -1.198 RESID 15 (F): N 120.700 120.700 118.500 2.200 RESID 15 (F): HA 5.390 5.390 5.342 0.048 RESID 15 (F): C 173.938 173.938 175.863 -1.925 RESID 15 (F): CA 54.273 54.273 56.634 -2.361 RESID 15 (F): CB 37.632 37.632 41.347 -3.715 RESID 15 (F): H 9.298 9.298 9.125 0.173 RESID 16 (L): N 124.700 124.700 125.149 -0.449 RESID 16 (L): HA 4.394 4.394 4.376 0.018 RESID 16 (L): C 171.758 171.758 175.667 -3.909 RESID 16 (L): CA 54.440 54.440 55.222 -0.782 RESID 16 (L): CB 41.301 41.301 42.027 -0.726 RESID 16 (L): H 8.480 8.480 8.383 0.097 RESID 17 (R): N 126.971 126.971 127.432 -0.461 RESID 17 (R): HA 4.715 4.715 4.711 0.004 RESID 17 (R): C 171.302 171.302 174.504 -3.202 RESID 17 (R): CA 53.301 53.301 54.534 -1.233 RESID 17 (R): CB 32.620 32.620 33.567 -0.947 RESID 17 (R): H 9.339 9.339 8.329 1.010 RESID 18 (I): N 120.966 120.966 124.565 -3.599 RESID 18 (I): HA 4.563 4.563 4.310 0.253 RESID 18 (I): C 173.747 173.747 174.606 -0.859 RESID 18 (I): CA 57.903 57.903 60.369 -2.466 RESID 18 (I): H 6.989 6.989 8.028 -1.039 RESID 19 (L): N 128.097 128.097 127.490 0.607 RESID 19 (L): CA 51.419 51.419 53.095 -1.676 RESID 19 (L): H 8.940 8.940 7.840 1.100 RESID 20 (P): HA 4.319 4.319 4.303 0.016 RESID 20 (P): C 173.966 173.966 176.565 -2.599 RESID 20 (P): CA 62.710 62.710 64.910 -2.200 RESID 20 (P): CB 29.518 29.518 31.896 -2.378 RESID 21 (D): N 114.000 114.000 115.334 -1.334 RESID 21 (D): HA 4.513 4.513 4.502 0.011 RESID 21 (D): C 174.570 174.570 176.863 -2.293 RESID 21 (D): CA 51.361 51.361 54.569 -3.208 RESID 21 (D): CB 37.419 37.419 40.569 -3.151 RESID 21 (D): H 7.415 7.415 8.154 -0.739 RESID 22 (G): N 109.100 109.100 109.098 0.002 RESID 22 (G): C 172.565 172.565 173.623 -1.058 RESID 22 (G): CA 43.166 43.166 44.652 -1.486 RESID 22 (G): H 8.404 8.404 7.653 0.751 RESID 23 (T): N 116.800 116.800 115.570 1.230 RESID 23 (T): HA 4.489 4.489 4.654 -0.165 RESID 23 (T): C 170.170 170.170 172.998 -2.828 RESID 23 (T): CA 61.304 61.304 61.661 -0.357 RESID 23 (T): CB 67.455 67.455 71.916 -4.461 RESID 23 (T): H 7.894 7.894 7.583 0.311 RESID 24 (V): N 123.100 123.100 128.451 -5.351 RESID 24 (V): HA 5.084 5.084 4.766 0.318 RESID 24 (V): C 171.629 171.629 175.014 -3.385 RESID 24 (V): CA 58.203 58.203 61.636 -3.433 RESID 24 (V): CB 31.847 31.847 32.046 -0.199 RESID 24 (V): H 7.792 7.792 8.331 -0.539 RESID 25 (D): N 131.200 131.200 125.576 5.624 RESID 25 (D): HA 4.313 4.313 4.828 -0.515 RESID 25 (D): C 170.281 170.281 174.929 -4.648 RESID 25 (D): CA 50.847 50.847 52.628 -1.781 RESID 25 (D): CB 38.730 38.730 44.105 -5.375 RESID 25 (D): H 8.906 8.906 8.289 0.617 RESID 26 (G): N 102.500 102.500 105.827 -3.327 RESID 26 (G): C 169.975 169.975 173.261 -3.286 RESID 26 (G): CA 42.057 42.057 43.976 -1.919 RESID 26 (G): H 7.891 7.891 8.275 -0.384 RESID 27 (T): N 112.700 112.700 115.521 -2.821 RESID 27 (T): HA 5.189 5.189 4.987 0.202 RESID 27 (T): C 170.554 170.554 175.198 -4.644 RESID 27 (T): CA 56.740 56.740 59.831 -3.091 RESID 27 (T): CB 67.326 67.326 70.816 -3.490 RESID 27 (T): H 8.529 8.529 8.161 0.368 RESID 28 (R): N 127.500 127.500 124.320 3.180 RESID 28 (R): HA 4.691 4.691 4.438 0.253 RESID 28 (R): C 173.450 173.450 176.565 -3.115 RESID 28 (R): CA 54.938 54.938 57.134 -2.196 RESID 28 (R): CB 37.260 37.260 30.809 6.451 RESID 28 (R): H 8.993 8.993 8.822 0.171 RESID 29 (D): N 121.000 121.000 120.388 0.612 RESID 29 (D): HA 4.661 4.661 4.624 0.037 RESID 29 (D): C 172.275 172.275 176.173 -3.898 RESID 29 (D): CA 50.779 50.779 55.068 -4.289 RESID 29 (D): CB 38.511 38.511 41.719 -3.208 RESID 29 (D): H 8.323 8.323 7.776 0.547 RESID 30 (R): N 126.100 126.100 125.720 0.380 RESID 30 (R): HA 3.592 3.592 3.897 -0.305 RESID 30 (R): C 173.454 173.454 176.806 -3.352 RESID 30 (R): CA 54.924 54.924 56.890 -1.966 RESID 30 (R): CB 28.367 28.367 30.660 -2.293 RESID 30 (R): H 8.342 8.342 8.640 -0.298 RESID 31 (S): N 113.600 113.600 115.237 -1.637 RESID 31 (S): HA 4.397 4.397 4.477 -0.080 RESID 31 (S): C 171.758 171.758 173.404 -1.646 RESID 31 (S): CA 55.918 55.918 57.712 -1.794 RESID 31 (S): CB 61.807 61.807 62.631 -0.824 RESID 31 (S): H 8.379 8.379 7.900 0.479 RESID 32 (D): N 125.000 125.000 121.909 3.091 RESID 32 (D): HA 4.276 4.276 4.767 -0.491 RESID 32 (D): C 174.497 174.497 175.739 -1.242 RESID 32 (D): CA 53.116 53.116 53.313 -0.197 RESID 32 (D): CB 41.585 41.585 43.186 -1.601 RESID 32 (D): H 7.105 7.105 7.572 -0.467 RESID 33 (Q): N 124.700 124.700 120.057 4.643 RESID 33 (Q): HA 4.061 4.061 4.410 -0.349 RESID 33 (Q): C 174.900 174.900 176.070 -1.170 RESID 33 (Q): CA 55.127 55.127 56.354 -1.227 RESID 33 (Q): CB 26.601 26.601 28.960 -2.359 RESID 33 (Q): H 8.775 8.775 8.554 0.221 RESID 34 (H): N 116.700 116.700 115.779 0.921 RESID 34 (H): HA 4.885 4.885 4.638 0.247 RESID 34 (H): C 172.307 172.307 177.320 -5.013 RESID 34 (H): CA 55.739 55.739 57.325 -1.586 RESID 34 (H): CB 26.065 26.065 31.221 -5.156 RESID 34 (H): H 9.681 9.681 8.223 1.458 RESID 35 (I): N 108.600 108.600 115.341 -6.741 RESID 35 (I): HA 5.114 5.114 4.075 1.039 RESID 35 (I): C 172.249 172.249 175.617 -3.368 RESID 35 (I): CA 58.395 58.395 62.073 -3.678 RESID 35 (I): CB 35.989 35.989 38.112 -2.123 RESID 35 (I): H 6.711 6.711 7.550 -0.839 RESID 36 (Q): N 120.018 120.018 119.537 0.481 RESID 36 (Q): HA 4.261 4.261 4.164 0.097 RESID 36 (Q): C 172.952 172.952 175.208 -2.256 RESID 36 (Q): CA 55.111 55.111 57.075 -1.964 RESID 36 (Q): CB 25.190 25.190 28.980 -3.790 RESID 36 (Q): H 7.178 7.178 7.657 -0.479 RESID 37 (L): N 127.600 127.600 123.892 3.708 RESID 37 (L): HA 5.315 5.315 5.002 0.313 RESID 37 (L): C 172.877 172.877 174.930 -2.053 RESID 37 (L): CA 51.329 51.329 53.507 -2.178 RESID 37 (L): CB 42.165 42.165 46.022 -3.857 RESID 37 (L): H 9.110 9.110 7.866 1.244 RESID 38 (Q): N 120.583 120.583 121.063 -0.480 RESID 38 (Q): HA 4.623 4.623 4.758 -0.135 RESID 38 (Q): C 172.676 172.676 174.119 -1.443 RESID 38 (Q): CA 51.810 51.810 54.473 -2.663 RESID 38 (Q): CB 29.259 29.259 30.586 -1.327 RESID 38 (Q): H 9.556 9.556 8.797 0.759 RESID 39 (L): N 131.700 131.700 128.113 3.587 RESID 39 (L): HA 5.506 5.506 5.222 0.284 RESID 39 (L): C 174.601 174.601 176.923 -2.322 RESID 39 (L): CA 53.062 53.062 54.163 -1.101 RESID 39 (L): CB 40.765 40.765 43.448 -2.683 RESID 39 (L): H 8.926 8.926 8.711 0.215 RESID 40 (S): N 115.900 115.900 118.445 -2.545 RESID 40 (S): HA 4.676 4.676 4.744 -0.068 RESID 40 (S): C 170.046 170.046 173.381 -3.335 RESID 40 (S): CA 54.925 54.925 56.676 -1.751 RESID 40 (S): CB 46.694 46.694 66.058 -19.364 RESID 40 (S): H 8.569 8.569 8.116 0.453 RESID 41 (A): N 125.900 125.900 128.033 -2.133 RESID 41 (A): HA 5.016 5.016 4.860 0.156 RESID 41 (A): C 175.352 175.352 177.506 -2.154 RESID 41 (A): CA 49.309 49.309 50.606 -1.297 RESID 41 (A): CB 27.376 27.376 19.989 7.387 RESID 41 (A): H 8.357 8.357 8.570 -0.213 RESID 42 (E): N 125.400 125.400 122.550 2.850 RESID 42 (E): HA 4.444 4.444 4.488 -0.044 RESID 42 (E): C 174.014 174.014 176.701 -2.687 RESID 42 (E): CA 54.611 54.611 57.133 -2.522 RESID 42 (E): CB 28.181 28.181 30.697 -2.516 RESID 42 (E): H 8.485 8.485 9.061 -0.576 RESID 43 (S): N 113.900 113.900 115.296 -1.396 RESID 43 (S): HA 4.516 4.516 4.722 -0.206 RESID 43 (S): C 171.119 171.119 173.454 -2.335 RESID 43 (S): CA 55.014 55.014 57.410 -2.396 RESID 43 (S): CB 61.687 61.687 65.234 -3.547 RESID 43 (S): H 8.020 8.020 7.844 0.176 RESID 44 (V): N 121.100 121.100 122.298 -1.198 RESID 44 (V): HA 3.868 3.868 3.942 -0.074 RESID 44 (V): C 175.533 175.533 176.946 -1.413 RESID 44 (V): CA 62.838 62.838 63.022 -0.184 RESID 44 (V): CB 28.991 28.991 30.930 -1.938 RESID 44 (V): H 8.113 8.113 8.344 -0.231 RESID 45 (G): N 115.545 115.545 116.632 -1.087 RESID 45 (G): C 170.948 170.948 173.137 -2.189 RESID 45 (G): CA 43.553 43.553 44.933 -1.380 RESID 45 (G): H 8.807 8.807 8.658 0.149 RESID 46 (E): N 121.200 121.200 119.569 1.631 RESID 46 (E): HA 5.442 5.442 5.205 0.237 RESID 46 (E): C 173.583 173.583 174.290 -0.707 RESID 46 (E): CA 52.751 52.751 55.301 -2.550 RESID 46 (E): CB 29.432 29.432 33.407 -3.975 RESID 46 (E): H 7.985 7.985 7.603 0.382 RESID 47 (V): N 116.400 116.400 119.487 -3.087 RESID 47 (V): HA 5.505 5.505 4.998 0.507 RESID 47 (V): C 172.960 172.960 173.692 -0.732 RESID 47 (V): CA 56.846 56.846 59.731 -2.885 RESID 47 (V): CB 33.714 33.714 35.034 -1.320 RESID 47 (V): H 9.560 9.560 8.980 0.580 RESID 48 (Y): N 117.400 117.400 121.058 -3.658 RESID 48 (Y): HA 5.290 5.290 4.921 0.369 RESID 48 (Y): C 173.423 173.423 175.708 -2.285 RESID 48 (Y): CA 54.331 54.331 57.468 -3.137 RESID 48 (Y): CB 39.296 39.296 41.215 -1.919 RESID 48 (Y): H 8.415 8.415 8.317 0.098 RESID 49 (I): N 123.100 123.100 124.814 -1.714 RESID 49 (I): HA 4.341 4.341 4.330 0.011 RESID 49 (I): C 170.853 170.853 174.441 -3.588 RESID 49 (I): CA 59.573 59.573 60.917 -1.344 RESID 49 (I): CB 40.504 40.504 37.242 3.262 RESID 49 (I): H 10.532 10.532 9.322 1.210 RESID 50 (K): N 122.800 122.800 127.630 -4.830 RESID 50 (K): HA 4.991 4.991 4.984 0.007 RESID 50 (K): C 173.759 173.759 175.259 -1.500 RESID 50 (K): CA 51.179 51.179 53.766 -2.587 RESID 50 (K): CB 34.816 34.816 36.050 -1.234 RESID 50 (K): H 9.111 9.111 7.954 1.157 RESID 51 (S): N 117.579 117.579 117.750 -0.171 RESID 51 (S): HA 4.666 4.666 4.996 -0.330 RESID 51 (S): C 175.084 175.084 175.798 -0.714 RESID 51 (S): CA 55.043 55.043 56.599 -1.556 RESID 51 (S): CB 61.065 61.065 64.540 -3.475 RESID 51 (S): H 8.920 8.920 8.180 0.740 RESID 52 (T): N 123.200 123.200 118.811 4.389 RESID 52 (T): HA 3.996 3.996 4.287 -0.291 RESID 52 (T): C 173.566 173.566 175.813 -2.247 RESID 52 (T): CA 62.792 62.792 64.170 -1.378 RESID 52 (T): CB 65.611 65.611 69.177 -3.566 RESID 52 (T): H 8.342 8.342 8.570 -0.228 RESID 53 (E): N 122.000 122.000 121.470 0.530 RESID 53 (E): HA 4.311 4.311 4.315 -0.004 RESID 53 (E): C 175.327 175.327 177.974 -2.647 RESID 53 (E): CA 55.889 55.889 58.379 -2.490 RESID 53 (E): CB 28.359 28.359 30.235 -1.876 RESID 53 (E): H 8.312 8.312 8.058 0.254 RESID 54 (T): N 103.100 103.100 112.707 -9.607 RESID 54 (T): HA 4.681 4.681 4.343 0.338 RESID 54 (T): C 173.942 173.942 175.695 -1.753 RESID 54 (T): CA 58.555 58.555 62.181 -3.626 RESID 54 (T): CB 69.030 69.030 69.641 -0.611 RESID 54 (T): H 7.724 7.724 7.694 0.030 RESID 55 (G): N 110.700 110.700 109.275 1.425 RESID 55 (G): C 170.694 170.694 173.655 -2.961 RESID 55 (G): CA 43.594 43.594 44.812 -1.218 RESID 55 (G): H 7.643 7.643 8.355 -0.712 RESID 56 (Q): N 115.000 115.000 118.339 -3.339 RESID 56 (Q): HA 4.311 4.311 4.629 -0.318 RESID 56 (Q): C 172.141 172.141 175.399 -3.258 RESID 56 (Q): CA 53.898 53.898 54.328 -0.430 RESID 56 (Q): CB 30.456 30.456 31.774 -1.318 RESID 56 (Q): H 7.281 7.281 7.565 -0.284 RESID 57 (Y): N 119.400 119.400 121.315 -1.915 RESID 57 (Y): HA 4.128 4.128 4.811 -0.683 RESID 57 (Y): C 173.320 173.320 175.895 -2.575 RESID 57 (Y): CA 53.356 53.356 58.429 -5.073 RESID 57 (Y): CB 40.466 40.466 39.715 0.751 RESID 57 (Y): H 9.254 9.254 8.441 0.813 RESID 58 (L): N 123.600 123.600 123.335 0.265 RESID 58 (L): HA 4.128 4.128 4.417 -0.289 RESID 58 (L): C 172.320 172.320 175.450 -3.130 RESID 58 (L): CA 53.256 53.256 55.291 -2.035 RESID 58 (L): CB 40.466 40.466 43.405 -2.939 RESID 58 (L): H 9.126 9.126 8.513 0.613 RESID 59 (A): N 126.947 126.947 127.261 -0.314 RESID 59 (A): HA 5.124 5.124 4.958 0.166 RESID 59 (A): C 172.722 172.722 174.981 -2.259 RESID 59 (A): CA 48.450 48.450 50.520 -2.070 RESID 59 (A): CB 21.261 21.261 22.039 -0.778 RESID 59 (A): H 8.656 8.656 8.118 0.538 RESID 60 (M): N 116.602 116.602 124.644 -8.042 RESID 60 (M): HA 5.527 5.527 5.584 -0.057 RESID 60 (M): C 173.753 173.753 175.139 -1.386 RESID 60 (M): CA 52.251 52.251 54.363 -2.112 RESID 60 (M): CB 35.046 35.046 35.866 -0.820 RESID 60 (M): H 7.521 7.521 8.142 -0.621 RESID 61 (D): N 128.445 128.445 125.748 2.697 RESID 61 (D): HA 5.046 5.046 5.346 -0.300 RESID 61 (D): C 175.800 175.800 177.366 -1.566 RESID 61 (D): CA 51.480 51.480 53.552 -2.072 RESID 61 (D): CB 39.346 39.346 42.150 -2.804 RESID 61 (D): H 9.159 9.159 8.253 0.906 RESID 62 (T): N 107.806 107.806 112.317 -4.511 RESID 62 (T): HA 4.134 4.134 4.213 -0.079 RESID 62 (T): C 172.355 172.355 175.802 -3.447 RESID 62 (T): CA 62.626 62.626 65.290 -2.663 RESID 62 (T): CB 66.955 66.955 69.012 -2.057 RESID 62 (T): H 7.972 7.972 8.734 -0.762 RESID 63 (D): N 119.831 119.831 119.047 0.784 RESID 63 (D): HA 4.964 4.964 4.654 0.310 RESID 63 (D): C 174.438 174.438 176.553 -2.115 RESID 63 (D): CA 51.865 51.865 56.044 -4.179 RESID 63 (D): CB 39.182 39.182 41.643 -2.461 RESID 63 (D): H 8.333 8.333 8.082 0.251 RESID 64 (G): N 109.142 109.142 106.254 2.888 RESID 64 (G): C 171.248 171.248 173.111 -1.863 RESID 64 (G): CA 42.923 42.923 44.513 -1.590 RESID 64 (G): H 8.264 8.264 7.930 0.334 RESID 65 (L): N 123.137 123.137 120.857 2.280 RESID 65 (L): HA 4.529 4.529 4.691 -0.162 RESID 65 (L): C 174.507 174.507 175.640 -1.133 RESID 65 (L): CA 52.224 52.224 53.386 -1.162 RESID 65 (L): CB 40.557 40.557 45.327 -4.770 RESID 65 (L): H 8.636 8.636 7.959 0.677 RESID 66 (L): N 124.493 124.493 122.270 2.223 RESID 66 (L): HA 5.714 5.714 5.339 0.375 RESID 66 (L): C 174.070 174.070 176.635 -2.565 RESID 66 (L): CA 51.635 51.635 54.173 -2.538 RESID 66 (L): CB 40.474 40.474 42.347 -1.873 RESID 66 (L): H 7.431 7.431 8.866 -1.435 RESID 67 (Y): N 120.360 120.360 121.617 -1.257 RESID 67 (Y): HA 5.023 5.023 4.904 0.119 RESID 67 (Y): C 169.640 169.640 173.567 -3.927 RESID 67 (Y): CA 54.076 54.076 55.856 -1.780 RESID 67 (Y): CB 38.903 38.903 40.479 -1.576 RESID 67 (Y): H 9.237 9.237 8.512 0.725 RESID 68 (G): N 105.646 105.646 108.263 -2.617 RESID 68 (G): C 170.551 170.551 173.272 -2.721 RESID 68 (G): CA 41.569 41.569 44.253 -2.684 RESID 68 (G): H 8.928 8.928 8.524 0.404 RESID 69 (S): N 120.100 120.100 119.425 0.675 RESID 69 (S): HA 4.966 4.966 4.781 0.185 RESID 69 (S): C 174.219 174.219 175.504 -1.285 RESID 69 (S): CA 53.737 53.737 56.586 -2.849 RESID 69 (S): CB 63.042 63.042 64.731 -1.689 RESID 69 (S): H 9.608 9.608 8.390 1.218 RESID 70 (Q): N 127.339 127.339 123.144 4.195 RESID 70 (Q): HA 4.286 4.286 4.356 -0.070 RESID 70 (Q): C 173.241 173.241 177.119 -3.878 RESID 70 (Q): CA 56.139 56.139 57.893 -1.754 RESID 70 (Q): CB 27.092 27.092 29.094 -2.002 RESID 70 (Q): H 9.343 9.343 8.848 0.495 RESID 71 (T): N 108.100 108.100 113.184 -5.084 RESID 71 (T): HA 4.780 4.780 4.764 0.016 RESID 71 (T): CA 55.203 55.203 59.000 -3.797 RESID 71 (T): H 7.532 7.532 7.881 -0.349 RESID 72 (P): HA 4.173 4.173 4.315 -0.142 RESID 72 (P): C 172.920 172.920 175.417 -2.497 RESID 72 (P): CA 60.050 60.050 62.232 -2.182 RESID 72 (P): CB 26.678 26.678 31.737 -5.059 RESID 73 (N): N 119.200 119.200 120.282 -1.082 RESID 73 (N): CA 49.994 49.994 51.587 -1.593 RESID 73 (N): H 7.321 7.321 7.708 -0.387 RESID 74 (E): HA 4.130 4.130 3.906 0.224 RESID 74 (E): C 176.352 176.352 177.969 -1.617 RESID 74 (E): CA 57.131 57.131 59.042 -1.911 RESID 74 (E): CB 27.005 27.005 29.090 -2.085 RESID 74 (E): H 9.030 9.030 8.829 0.201 RESID 75 (E): N 119.200 119.200 119.017 0.183 RESID 75 (E): HA 4.206 4.206 4.142 0.064 RESID 75 (E): C 173.866 173.866 177.494 -3.628 RESID 75 (E): CA 56.343 56.343 58.001 -1.658 RESID 75 (E): CB 26.028 26.028 29.874 -3.846 RESID 75 (E): H 8.574 8.574 8.255 0.319 RESID 76 (C): N 113.800 113.800 115.967 -2.167 RESID 76 (C): HA 5.426 5.426 4.730 0.696 RESID 76 (C): C 170.849 170.849 174.065 -3.216 RESID 76 (C): CA 55.635 55.635 59.734 -4.099 RESID 76 (C): CB 26.036 26.036 28.072 -2.036 RESID 76 (C): H 7.727 7.727 7.474 0.253 RESID 77 (L): N 118.069 118.069 122.389 -4.320 RESID 77 (L): HA 4.555 4.555 3.799 0.756 RESID 77 (L): C 173.882 173.882 174.588 -0.706 RESID 77 (L): CA 51.793 51.793 54.846 -3.053 RESID 77 (L): CB 42.123 42.123 41.708 0.415 RESID 77 (L): H 6.241 6.241 6.909 -0.668 RESID 78 (F): N 122.377 122.377 122.394 -0.017 RESID 78 (F): HA 5.169 5.169 5.339 -0.170 RESID 78 (F): C 171.853 171.853 174.939 -3.086 RESID 78 (F): CA 54.917 54.917 56.216 -1.299 RESID 78 (F): CB 40.597 40.597 42.813 -2.216 RESID 78 (F): H 9.067 9.067 8.090 0.977 RESID 79 (L): N 122.126 122.126 123.051 -0.925 RESID 79 (L): HA 4.686 4.686 4.933 -0.247 RESID 79 (L): C 173.055 173.055 176.327 -3.272 RESID 79 (L): CA 51.232 51.232 53.903 -2.671 RESID 79 (L): CB 38.511 38.511 42.620 -4.109 RESID 79 (L): H 9.958 9.958 9.068 0.890 RESID 80 (E): N 126.300 126.300 125.859 0.441 RESID 80 (E): HA 4.832 4.832 4.560 0.272 RESID 80 (E): C 173.355 173.355 175.861 -2.506 RESID 80 (E): CA 52.558 52.558 56.285 -3.727 RESID 80 (E): CB 30.892 30.892 30.552 0.340 RESID 80 (E): H 8.347 8.347 8.776 -0.429 RESID 81 (R): N 129.522 129.522 124.185 5.337 RESID 81 (R): HA 4.659 4.659 4.654 0.005 RESID 81 (R): C 172.258 172.258 174.446 -2.188 RESID 81 (R): CA 52.288 52.288 53.720 -1.432 RESID 81 (R): CB 38.588 38.588 33.640 4.948 RESID 81 (R): H 8.840 8.840 8.680 0.160 RESID 82 (L): N 125.700 125.700 123.653 2.047 RESID 82 (L): HA 4.875 4.875 4.986 -0.111 RESID 82 (L): C 174.567 174.567 176.457 -1.890 RESID 82 (L): CA 52.631 52.631 53.891 -1.260 RESID 82 (L): CB 40.304 40.304 42.911 -2.607 RESID 82 (L): H 8.347 8.347 8.671 -0.324 RESID 83 (E): N 116.100 116.100 127.586 -11.486 RESID 83 (E): HA 4.974 4.974 4.634 0.340 RESID 83 (E): C 174.885 174.885 176.281 -1.396 RESID 83 (E): CA 51.723 51.723 55.682 -3.959 RESID 83 (E): CB 33.703 33.703 31.757 1.946 RESID 83 (E): H 7.204 7.204 8.454 -1.250 RESID 84 (E): N 120.300 120.300 123.873 -3.573 RESID 84 (E): HA 4.112 4.112 4.038 0.074 RESID 84 (E): C 174.261 174.261 175.604 -1.343 RESID 84 (E): CA 55.553 55.553 57.506 -1.953 RESID 84 (E): CB 27.117 27.117 28.335 -1.218 RESID 84 (E): H 8.626 8.626 9.185 -0.559 RESID 85 (N): N 114.800 114.800 113.425 1.375 RESID 85 (N): HA 4.343 4.343 4.405 -0.062 RESID 85 (N): C 172.203 172.203 174.321 -2.118 RESID 85 (N): CA 51.788 51.788 54.635 -2.847 RESID 85 (N): CB 35.301 35.301 37.849 -2.548 RESID 85 (N): H 8.429 8.429 8.671 -0.242 RESID 86 (H): N 108.737 108.737 116.078 -7.341 RESID 86 (H): HA 4.260 4.260 4.576 -0.316 RESID 86 (H): C 171.039 171.039 174.638 -3.599 RESID 86 (H): CA 55.255 55.255 57.280 -2.025 RESID 86 (H): CB 24.858 24.858 31.723 -6.865 RESID 86 (H): H 8.081 8.081 7.780 0.301 RESID 87 (Y): N 117.738 117.738 118.061 -0.323 RESID 87 (Y): HA 4.836 4.836 4.671 0.165 RESID 87 (Y): C 171.983 171.983 175.480 -3.497 RESID 87 (Y): CA 56.163 56.163 58.778 -2.615 RESID 87 (Y): CB 38.643 38.643 39.383 -0.740 RESID 87 (Y): H 7.632 7.632 7.738 -0.106 RESID 88 (N): N 118.891 118.891 118.399 0.492 RESID 88 (N): HA 5.837 5.837 5.541 0.296 RESID 88 (N): C 172.471 172.471 174.750 -2.279 RESID 88 (N): CA 50.063 50.063 52.592 -2.529 RESID 88 (N): CB 40.242 40.242 41.204 -0.962 RESID 88 (N): H 9.840 9.840 8.573 1.267 RESID 89 (T): N 108.521 108.521 115.175 -6.654 RESID 89 (T): HA 5.127 5.127 4.950 0.177 RESID 89 (T): C 170.548 170.548 173.524 -2.976 RESID 89 (T): CA 57.357 57.357 60.313 -2.957 RESID 89 (T): CB 70.868 70.868 71.397 -0.530 RESID 89 (T): H 8.380 8.380 8.830 -0.450 RESID 90 (Y): N 119.000 119.000 124.029 -5.029 RESID 90 (Y): HA 5.472 5.472 5.252 0.220 RESID 90 (Y): C 172.442 172.442 174.941 -2.499 RESID 90 (Y): CA 55.106 55.106 56.896 -1.790 RESID 90 (Y): CB 39.047 39.047 40.168 -1.121 RESID 90 (Y): H 10.247 10.247 9.136 1.111 RESID 91 (I): N 122.546 122.546 122.453 0.093 RESID 91 (I): HA 4.673 4.673 4.617 0.056 RESID 91 (I): C 172.924 172.924 175.639 -2.715 RESID 91 (I): CA 56.346 56.346 59.764 -3.418 RESID 91 (I): CB 36.627 36.627 41.040 -4.413 RESID 91 (I): H 8.781 8.781 8.541 0.240 RESID 92 (S): N 120.200 120.200 120.722 -0.522 RESID 92 (S): HA 4.016 4.016 4.294 -0.278 RESID 92 (S): C 172.863 172.863 174.454 -1.591 RESID 92 (S): CA 55.781 55.781 58.450 -2.669 RESID 92 (S): CB 62.382 62.382 64.194 -1.812 RESID 92 (S): H 8.191 8.191 8.199 -0.008 RESID 93 (K): N 130.618 130.618 126.446 4.172 RESID 93 (K): HA 3.779 3.779 3.907 -0.128 RESID 93 (K): C 176.938 176.938 178.837 -1.899 RESID 93 (K): CA 57.942 57.942 59.226 -1.284 RESID 93 (K): CB 30.889 30.889 32.504 -1.615 RESID 93 (K): H 7.993 7.993 8.314 -0.321 RESID 94 (K): N 120.044 120.044 117.023 3.021 RESID 94 (K): HA 3.851 3.851 3.948 -0.097 RESID 94 (K): C 174.491 174.491 178.184 -3.693 RESID 94 (K): CA 55.868 55.868 57.707 -1.839 RESID 94 (K): CB 30.329 30.329 32.401 -2.072 RESID 94 (K): H 8.616 8.616 7.967 0.649 RESID 95 (H): N 114.486 114.486 118.235 -3.749 RESID 95 (H): HA 4.604 4.604 4.503 0.101 RESID 95 (H): C 173.734 173.734 173.730 0.004 RESID 95 (H): CA 51.180 51.180 54.322 -3.142 RESID 95 (H): CB 26.844 26.844 28.363 -1.519 RESID 95 (H): H 7.249 7.249 7.569 -0.320 RESID 96 (A): N 125.204 125.204 123.949 1.255 RESID 96 (A): HA 4.131 4.131 4.309 -0.178 RESID 96 (A): C 178.508 178.508 179.147 -0.639 RESID 96 (A): CA 53.758 53.758 53.769 -0.011 RESID 96 (A): CB 16.578 16.578 19.854 -3.276 RESID 96 (A): H 7.104 7.104 7.334 -0.230 RESID 97 (E): N 118.007 118.007 119.936 -1.929 RESID 97 (E): HA 4.063 4.063 4.023 0.040 RESID 97 (E): C 174.813 174.813 177.711 -2.898 RESID 97 (E): CA 56.153 56.153 58.663 -2.510 RESID 97 (E): CB 26.241 26.241 28.667 -2.426 RESID 97 (E): H 8.857 8.857 8.719 0.138 RESID 98 (K): N 116.241 116.241 116.847 -0.606 RESID 98 (K): HA 4.280 4.280 4.326 -0.046 RESID 98 (K): C 173.361 173.361 175.358 -1.997 RESID 98 (K): CA 52.852 52.852 55.826 -2.974 RESID 98 (K): CB 29.959 29.959 32.075 -2.116 RESID 98 (K): H 7.196 7.196 7.774 -0.578 RESID 99 (N): N 113.000 113.000 115.797 -2.797 RESID 99 (N): HA 3.772 3.772 4.361 -0.589 RESID 99 (N): C 170.506 170.506 174.169 -3.663 RESID 99 (N): CA 52.240 52.240 53.899 -1.659 RESID 99 (N): CB 35.289 35.289 36.844 -1.555 RESID 99 (N): H 7.842 7.842 7.604 0.238 RESID 100 (W): N 116.000 116.000 119.494 -3.494 RESID 100 (W): HA 4.816 4.816 5.065 -0.249 RESID 100 (W): C 171.701 171.701 175.358 -3.657 RESID 100 (W): CA 53.179 53.179 54.493 -1.314 RESID 100 (W): CB 28.228 28.228 28.945 -0.717 RESID 100 (W): H 6.369 6.369 7.471 -1.102 RESID 101 (F): N 124.185 124.185 121.057 3.128 RESID 101 (F): HA 5.373 5.373 5.290 0.083 RESID 101 (F): C 175.044 175.044 176.498 -1.454 RESID 101 (F): CA 55.472 55.472 56.450 -0.978 RESID 101 (F): CB 39.220 39.220 41.837 -2.616 RESID 101 (F): H 8.026 8.026 8.400 -0.374 RESID 102 (V): N 120.282 120.282 119.848 0.434 RESID 102 (V): HA 3.939 3.939 4.378 -0.439 RESID 102 (V): C 174.220 174.220 175.176 -0.956 RESID 102 (V): CA 60.975 60.975 61.852 -0.877 RESID 102 (V): CB 30.243 30.243 33.098 -2.855 RESID 102 (V): H 8.499 8.499 8.352 0.147 RESID 103 (G): N 114.668 114.668 112.897 1.771 RESID 103 (G): C 169.388 169.388 172.198 -2.810 RESID 103 (G): CA 43.802 43.802 45.092 -1.290 RESID 103 (G): H 8.996 8.996 8.221 0.775 RESID 104 (L): N 119.100 119.100 119.963 -0.863 RESID 104 (L): HA 4.959 4.959 4.682 0.277 RESID 104 (L): C 174.252 174.252 175.713 -1.461 RESID 104 (L): CA 51.207 51.207 53.654 -2.447 RESID 104 (L): CB 43.579 43.579 45.939 -2.360 RESID 104 (L): H 8.118 8.118 7.801 0.317 RESID 105 (K): N 118.900 118.900 121.385 -2.485 RESID 105 (K): HA 4.215 4.215 4.163 0.052 RESID 105 (K): C 176.404 176.404 177.850 -1.446 RESID 105 (K): CA 54.035 54.035 56.318 -2.283 RESID 105 (K): H 8.847 8.847 8.615 0.232 RESID 106 (K): N 122.172 122.172 118.606 3.566 RESID 106 (K): HA 3.624 3.624 3.926 -0.302 RESID 106 (K): C 174.499 174.499 177.705 -3.206 RESID 106 (K): CA 57.672 57.672 59.284 -1.612 RESID 106 (K): CB 29.780 29.780 32.423 -2.643 RESID 106 (K): H 8.980 8.980 8.640 0.340 RESID 107 (N): N 112.743 112.743 114.319 -1.576 RESID 107 (N): HA 4.678 4.678 4.584 0.094 RESID 107 (N): C 174.511 174.511 175.892 -1.381 RESID 107 (N): CA 49.523 49.523 54.567 -5.044 RESID 107 (N): CB 35.121 35.121 38.094 -2.973 RESID 107 (N): H 7.352 7.352 8.177 -0.825 RESID 108 (G): N 109.900 109.900 104.705 5.195 RESID 108 (G): C 169.305 169.305 174.107 -4.802 RESID 108 (G): CA 42.207 42.207 44.613 -2.406 RESID 108 (G): H 7.656 7.656 7.859 -0.203 RESID 109 (S): N 112.357 112.357 120.010 -7.653 RESID 109 (S): HA 4.755 4.755 4.426 0.329 RESID 109 (S): C 171.244 171.244 174.485 -3.241 RESID 109 (S): CA 55.139 55.139 58.967 -3.828 RESID 109 (S): CB 62.749 62.749 63.981 -1.232 RESID 109 (S): H 7.280 7.280 7.797 -0.517 RESID 110 (C): N 119.883 119.883 120.463 -0.580 RESID 110 (C): HA 4.296 4.296 4.757 -0.461 RESID 110 (C): C 172.131 172.131 175.057 -2.926 RESID 110 (C): CA 57.858 57.858 57.406 0.452 RESID 110 (C): CB 37.322 37.322 28.649 8.673 RESID 110 (C): H 9.070 9.070 8.669 0.401 RESID 111 (K): N 128.642 128.642 121.620 7.022 RESID 111 (K): HA 4.380 4.380 4.407 -0.027 RESID 111 (K): C 172.265 172.265 176.297 -4.032 RESID 111 (K): CA 52.117 52.117 55.001 -2.884 RESID 111 (K): CB 30.980 30.980 33.303 -2.323 RESID 111 (K): H 8.095 8.095 8.178 -0.083 RESID 112 (R): N 124.700 124.700 120.678 4.022 RESID 112 (R): HA 4.252 4.252 4.660 -0.408 RESID 112 (R): C 175.240 175.240 178.041 -2.801 RESID 112 (R): CA 54.295 54.295 55.565 -1.270 RESID 112 (R): CB 28.927 28.927 31.774 -2.847 RESID 112 (R): H 8.566 8.566 8.333 0.233 RESID 113 (G): N 106.636 106.636 109.438 -2.802 RESID 113 (G): C 169.610 169.610 172.673 -3.063 RESID 113 (G): CA 44.552 44.552 46.129 -1.577 RESID 113 (G): H 9.408 9.408 7.868 1.540 RESID 114 (P): HA 4.321 4.321 4.274 0.047 RESID 114 (P): C 174.543 174.543 178.088 -3.545 RESID 114 (P): CA 62.529 62.529 64.196 -1.667 RESID 115 (R): N 114.500 114.500 115.709 -1.209 RESID 115 (R): HA 4.508 4.508 4.274 0.234 RESID 115 (R): C 174.680 174.680 176.365 -1.685 RESID 115 (R): CA 52.011 52.011 56.948 -4.937 RESID 115 (R): CB 27.143 27.143 30.332 -3.189 RESID 115 (R): H 8.067 8.067 8.264 -0.197 RESID 116 (T): N 111.716 111.716 111.112 0.604 RESID 116 (T): HA 5.198 5.198 4.410 0.788 RESID 116 (T): C 172.573 172.573 174.041 -1.468 RESID 116 (T): CA 58.712 58.712 61.881 -3.169 RESID 116 (T): CB 70.086 70.086 70.406 -0.320 RESID 116 (T): H 7.643 7.643 7.441 0.202 RESID 117 (H): N 112.914 112.914 120.203 -7.289 RESID 117 (H): HA 4.868 4.868 4.800 0.068 RESID 117 (H): C 170.344 170.344 172.491 -2.147 RESID 117 (H): CA 53.291 53.291 55.040 -1.749 RESID 117 (H): CB 29.133 29.133 30.563 -1.430 RESID 117 (H): H 7.091 7.091 8.059 -0.968 RESID 118 (Y): N 123.051 123.051 119.086 3.965 RESID 118 (Y): HA 3.897 3.897 4.087 -0.190 RESID 118 (Y): C 174.446 174.446 177.475 -3.029 RESID 118 (Y): CA 58.801 58.801 60.302 -1.501 RESID 118 (Y): CB 29.959 29.959 38.633 -8.674 RESID 118 (Y): H 9.020 9.020 8.593 0.427 RESID 119 (G): N 116.885 116.885 111.521 5.364 RESID 119 (G): C 172.439 172.439 173.465 -1.026 RESID 119 (G): CA 42.599 42.599 44.751 -2.152 RESID 119 (G): H 7.999 7.999 8.483 -0.484 RESID 120 (Q): N 118.266 118.266 118.311 -0.045 RESID 120 (Q): HA 4.262 4.262 4.327 -0.065 RESID 120 (Q): C 174.995 174.995 175.399 -0.404 RESID 120 (Q): CA 52.617 52.617 54.280 -1.663 RESID 120 (Q): CB 27.324 27.324 31.017 -3.693 RESID 120 (Q): H 7.003 7.003 7.744 -0.741 RESID 121 (K): N 121.222 121.222 121.897 -0.675 RESID 121 (K): HA 3.809 3.809 4.001 -0.192 RESID 121 (K): C 172.702 172.702 177.361 -4.659 RESID 121 (K): CA 56.243 56.243 58.238 -1.995 RESID 121 (K): CB 29.598 29.598 32.338 -2.740 RESID 121 (K): H 8.477 8.477 8.530 -0.053 RESID 122 (A): N 116.019 116.019 121.542 -5.523 RESID 122 (A): HA 3.947 3.947 3.947 0.000 RESID 122 (A): C 172.756 172.756 179.349 -6.593 RESID 122 (A): CA 52.338 52.338 54.274 -1.936 RESID 122 (A): CB 18.675 18.675 18.716 -0.041 RESID 122 (A): H 7.526 7.526 7.640 -0.114 RESID 123 (I): N 101.200 101.200 112.135 -10.935 RESID 123 (I): HA 5.184 5.184 4.081 1.103 RESID 123 (I): C 172.790 172.790 175.098 -2.308 RESID 123 (I): CA 57.297 57.297 62.461 -5.164 RESID 123 (I): CB 35.425 35.425 37.544 -2.119 RESID 123 (I): H 5.794 5.794 7.712 -1.918 RESID 124 (L): N 121.554 121.554 119.613 1.941 RESID 124 (L): HA 4.597 4.597 4.164 0.433 RESID 124 (L): C 173.411 173.411 175.589 -2.178 RESID 124 (L): CA 51.686 51.686 55.004 -3.317 RESID 124 (L): CB 39.622 39.622 41.553 -1.931 RESID 124 (L): H 6.716 6.716 6.863 -0.147 RESID 125 (F): N 121.900 121.900 119.652 2.248 RESID 125 (F): HA 5.612 5.612 5.307 0.305 RESID 125 (F): C 172.768 172.768 174.930 -2.162 RESID 125 (F): CA 54.604 54.604 56.767 -2.163 RESID 125 (F): CB 41.692 41.692 44.096 -2.404 RESID 125 (F): H 9.226 9.226 7.897 1.329 RESID 126 (L): N 125.427 125.427 122.247 3.180 RESID 126 (L): CA 48.875 48.875 52.307 -3.432 RESID 126 (L): H 9.932 9.932 8.795 1.137 RESID 127 (P): HA 5.587 5.587 4.868 0.719 RESID 127 (P): C 174.541 174.541 176.215 -1.674 RESID 127 (P): CA 58.907 58.907 62.405 -3.498 RESID 127 (P): CB 28.730 28.730 31.490 -2.760 RESID 128 (L): N 129.196 129.196 126.543 2.653 RESID 128 (L): C 175.960 175.960 174.852 1.108 RESID 128 (L): CA 49.523 49.523 51.771 -2.248 RESID 128 (L): H 9.674 9.674 8.125 1.549 RESID 129 (P): HA 4.710 4.710 4.555 0.155 RESID 129 (P): C 174.414 174.414 177.064 -2.650 RESID 129 (P): CA 60.043 60.043 62.421 -2.378 RESID 129 (P): CB 29.800 29.800 32.229 -2.429 N HA C CA CB H RESID 3 (K): 9.084 -0.006 ----- -2.088 ----- 0.257 RESID 4 (P): ----- 0.205 -3.814 -2.122 -1.596 ----- RESID 5 (K): -0.286 -0.042 -3.773 -2.787 -2.123 1.462 RESID 6 (L): -4.439 0.192 -1.794 -3.454 -2.847 0.405 RESID 7 (L): 0.260 0.496 -3.643 -0.519 ----- 1.536 RESID 8 (Y): -2.062 -0.136 -3.422 -2.318 -2.020 0.129 RESID 9 (C): 3.207 -0.138 -2.363 -1.704 -3.319 1.191 RESID 10 (S): -0.555 -0.285 -3.087 -1.770 -1.531 -0.354 RESID 11 (N): -0.221 -0.181 ----- -2.838 ----- -0.248 RESID 12 (G): 4.200 ----- -2.433 -3.172 ----- -0.751 RESID 13 (G): 0.808 ----- -2.185 -0.032 ----- -0.984 RESID 14 (H): -2.999 -1.063 -2.303 -0.012 -0.943 -1.198 RESID 15 (F): 2.200 0.048 -1.925 -2.361 -3.715 0.173 RESID 16 (L): -0.449 0.018 -3.909 -0.782 -0.726 0.097 RESID 17 (R): -0.461 0.004 -3.202 -1.233 -0.947 1.010 RESID 18 (I): -3.599 0.253 -0.859 -2.466 ----- -1.039 RESID 19 (L): 0.607 ----- ----- -1.676 ----- 1.100 RESID 20 (P): ----- 0.016 -2.599 -2.200 -2.378 ----- RESID 21 (D): -1.334 0.011 -2.293 -3.208 -3.151 -0.739 RESID 22 (G): 0.002 ----- -1.058 -1.486 ----- 0.751 RESID 23 (T): 1.230 -0.165 -2.828 -0.357 -4.461 0.311 RESID 24 (V): -5.351 0.318 -3.385 -3.433 -0.199 -0.539 RESID 25 (D): 5.624 -0.515 -4.648 -1.781 -5.375 0.617 RESID 26 (G): -3.327 ----- -3.286 -1.919 ----- -0.384 RESID 27 (T): -2.821 0.202 -4.644 -3.091 -3.490 0.368 RESID 28 (R): 3.180 0.253 -3.115 -2.196 6.451 0.171 RESID 29 (D): 0.612 0.037 -3.898 -4.289 -3.208 0.547 RESID 30 (R): 0.380 -0.305 -3.352 -1.966 -2.293 -0.298 RESID 31 (S): -1.637 -0.080 -1.646 -1.794 -0.824 0.479 RESID 32 (D): 3.091 -0.491 -1.242 -0.197 -1.601 -0.467 RESID 33 (Q): 4.643 -0.349 -1.170 -1.227 -2.359 0.221 RESID 34 (H): 0.921 0.247 -5.013 -1.586 -5.156 1.458 RESID 35 (I): -6.741 1.039 -3.368 -3.678 -2.123 -0.839 RESID 36 (Q): 0.481 0.097 -2.256 -1.964 -3.790 -0.479 RESID 37 (L): 3.708 0.313 -2.053 -2.178 -3.857 1.244 RESID 38 (Q): -0.480 -0.135 -1.443 -2.663 -1.327 0.759 RESID 39 (L): 3.587 0.284 -2.322 -1.101 -2.683 0.215 RESID 40 (S): -2.545 -0.068 -3.335 -1.751 -19.364 0.453 RESID 41 (A): -2.133 0.156 -2.154 -1.297 7.387 -0.213 RESID 42 (E): 2.850 -0.044 -2.687 -2.522 -2.516 -0.576 RESID 43 (S): -1.396 -0.206 -2.335 -2.396 -3.547 0.176 RESID 44 (V): -1.198 -0.074 -1.413 -0.184 -1.938 -0.231 RESID 45 (G): -1.087 ----- -2.189 -1.380 ----- 0.149 RESID 46 (E): 1.631 0.237 -0.707 -2.550 -3.975 0.382 RESID 47 (V): -3.087 0.507 -0.732 -2.885 -1.320 0.580 RESID 48 (Y): -3.658 0.369 -2.285 -3.137 -1.919 0.098 RESID 49 (I): -1.714 0.011 -3.588 -1.344 3.262 1.210 RESID 50 (K): -4.830 0.007 -1.500 -2.587 -1.234 1.157 RESID 51 (S): -0.171 -0.330 -0.714 -1.556 -3.475 0.740 RESID 52 (T): 4.389 -0.291 -2.247 -1.378 -3.566 -0.228 RESID 53 (E): 0.530 -0.004 -2.647 -2.490 -1.876 0.254 RESID 54 (T): -9.607 0.338 -1.753 -3.626 -0.611 0.030 RESID 55 (G): 1.425 ----- -2.961 -1.218 ----- -0.712 RESID 56 (Q): -3.339 -0.318 -3.258 -0.430 -1.318 -0.284 RESID 57 (Y): -1.915 -0.683 -2.575 -5.073 0.751 0.813 RESID 58 (L): 0.265 -0.289 -3.130 -2.035 -2.939 0.613 RESID 59 (A): -0.314 0.166 -2.259 -2.070 -0.778 0.538 RESID 60 (M): -8.042 -0.057 -1.386 -2.112 -0.820 -0.621 RESID 61 (D): 2.697 -0.300 -1.566 -2.072 -2.804 0.906 RESID 62 (T): -4.511 -0.079 -3.447 -2.663 -2.057 -0.762 RESID 63 (D): 0.784 0.310 -2.115 -4.179 -2.461 0.251 RESID 64 (G): 2.888 ----- -1.863 -1.590 ----- 0.334 RESID 65 (L): 2.280 -0.162 -1.133 -1.162 -4.770 0.677 RESID 66 (L): 2.223 0.375 -2.565 -2.538 -1.873 -1.435 RESID 67 (Y): -1.257 0.119 -3.927 -1.780 -1.576 0.725 RESID 68 (G): -2.617 ----- -2.721 -2.684 ----- 0.404 RESID 69 (S): 0.675 0.185 -1.285 -2.849 -1.689 1.218 RESID 70 (Q): 4.195 -0.070 -3.878 -1.754 -2.002 0.495 RESID 71 (T): -5.084 0.016 ----- -3.797 ----- -0.349 RESID 72 (P): ----- -0.142 -2.497 -2.182 -5.059 ----- RESID 73 (N): -1.082 ----- ----- -1.593 ----- -0.387 RESID 74 (E): ----- 0.224 -1.617 -1.911 -2.085 0.201 RESID 75 (E): 0.183 0.064 -3.628 -1.658 -3.846 0.319 RESID 76 (C): -2.167 0.696 -3.216 -4.099 -2.036 0.253 RESID 77 (L): -4.320 0.756 -0.706 -3.053 0.415 -0.668 RESID 78 (F): -0.017 -0.170 -3.086 -1.299 -2.216 0.977 RESID 79 (L): -0.925 -0.247 -3.272 -2.671 -4.109 0.890 RESID 80 (E): 0.441 0.272 -2.506 -3.727 0.340 -0.429 RESID 81 (R): 5.337 0.005 -2.188 -1.432 4.948 0.160 RESID 82 (L): 2.047 -0.111 -1.890 -1.260 -2.607 -0.324 RESID 83 (E): -11.486 0.340 -1.396 -3.959 1.946 -1.250 RESID 84 (E): -3.573 0.074 -1.343 -1.953 -1.218 -0.559 RESID 85 (N): 1.375 -0.062 -2.118 -2.847 -2.548 -0.242 RESID 86 (H): -7.341 -0.316 -3.599 -2.025 -6.865 0.301 RESID 87 (Y): -0.323 0.165 -3.497 -2.615 -0.740 -0.106 RESID 88 (N): 0.492 0.296 -2.279 -2.529 -0.962 1.267 RESID 89 (T): -6.654 0.177 -2.976 -2.957 -0.530 -0.450 RESID 90 (Y): -5.029 0.220 -2.499 -1.790 -1.121 1.111 RESID 91 (I): 0.093 0.056 -2.715 -3.418 -4.413 0.240 RESID 92 (S): -0.522 -0.278 -1.591 -2.669 -1.812 -0.008 RESID 93 (K): 4.172 -0.128 -1.899 -1.284 -1.615 -0.321 RESID 94 (K): 3.021 -0.097 -3.693 -1.839 -2.072 0.649 RESID 95 (H): -3.749 0.101 0.004 -3.142 -1.519 -0.320 RESID 96 (A): 1.255 -0.178 -0.639 -0.011 -3.276 -0.230 RESID 97 (E): -1.929 0.040 -2.898 -2.510 -2.426 0.138 RESID 98 (K): -0.606 -0.046 -1.997 -2.974 -2.116 -0.578 RESID 99 (N): -2.797 -0.589 -3.663 -1.659 -1.555 0.238 RESID 100 (W): -3.494 -0.249 -3.657 -1.314 -0.717 -1.102 RESID 101 (F): 3.128 0.083 -1.454 -0.978 -2.616 -0.374 RESID 102 (V): 0.434 -0.439 -0.956 -0.877 -2.855 0.147 RESID 103 (G): 1.771 ----- -2.810 -1.290 ----- 0.775 RESID 104 (L): -0.863 0.277 -1.461 -2.447 -2.360 0.317 RESID 105 (K): -2.485 0.052 -1.446 -2.283 ----- 0.232 RESID 106 (K): 3.566 -0.302 -3.206 -1.612 -2.643 0.340 RESID 107 (N): -1.576 0.094 -1.381 -5.044 -2.973 -0.825 RESID 108 (G): 5.195 ----- -4.802 -2.406 ----- -0.203 RESID 109 (S): -7.653 0.329 -3.241 -3.828 -1.232 -0.517 RESID 110 (C): -0.580 -0.461 -2.926 0.452 8.673 0.401 RESID 111 (K): 7.022 -0.027 -4.032 -2.884 -2.323 -0.083 RESID 112 (R): 4.022 -0.408 -2.801 -1.270 -2.847 0.233 RESID 113 (G): -2.802 ----- -3.063 -1.577 ----- 1.540 RESID 114 (P): ----- 0.047 -3.545 -1.667 ----- ----- RESID 115 (R): -1.209 0.234 -1.685 -4.937 -3.189 -0.197 RESID 116 (T): 0.604 0.788 -1.468 -3.169 -0.320 0.202 RESID 117 (H): -7.289 0.068 -2.147 -1.749 -1.430 -0.968 RESID 118 (Y): 3.965 -0.190 -3.029 -1.501 -8.674 0.427 RESID 119 (G): 5.364 ----- -1.026 -2.152 ----- -0.484 RESID 120 (Q): -0.045 -0.065 -0.404 -1.663 -3.693 -0.741 RESID 121 (K): -0.675 -0.192 -4.659 -1.995 -2.740 -0.053 RESID 122 (A): -5.523 0.000 -6.593 -1.936 -0.041 -0.114 RESID 123 (I): -10.935 1.103 -2.308 -5.164 -2.119 -1.918 RESID 124 (L): 1.941 0.433 -2.178 -3.317 -1.931 -0.147 RESID 125 (F): 2.248 0.305 -2.162 -2.163 -2.404 1.329 RESID 126 (L): 3.180 ----- ----- -3.432 ----- 1.137 RESID 127 (P): ----- 0.719 -1.674 -3.498 -2.760 ----- RESID 128 (L): 2.653 ----- 1.108 -2.248 ----- 1.549 RESID 129 (P): ----- 0.155 -2.650 -2.378 -2.429 ----- DATA CS_STAT_INFO N RMS: 3.634 ppm Count: 121 Average Difference: 0.459 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 133 Average Difference: -0.026 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 2.721 ppm Count: 122 Average Difference: 2.474 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 2.471 ppm Count: 128 Average Difference: 2.222 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 3.568 ppm Count: 104 Average Difference: 2.051 +/- 2.933 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 122 Average Difference: -0.119 +/- 0.698 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.000 120.000 120.856 -0.856 RESID 2 (K): HA 4.270 4.270 4.498 -0.228 RESID 2 (K): C 174.300 174.300 176.100 -1.800 RESID 2 (K): CA 51.913 51.913 56.103 -4.190 RESID 2 (K): H 7.955 7.955 8.187 -0.232 RESID 3 (K): N 131.140 131.140 121.809 9.331 RESID 3 (K): HA 4.600 4.600 4.599 0.001 RESID 3 (K): CA 51.900 51.900 54.056 -2.156 RESID 3 (K): H 8.060 8.060 7.793 0.267 RESID 4 (P): HA 4.716 4.716 4.485 0.231 RESID 4 (P): C 172.359 172.359 175.897 -3.538 RESID 4 (P): CA 60.687 60.687 62.806 -2.119 RESID 4 (P): CB 30.627 30.627 32.213 -1.586 RESID 5 (K): N 119.100 119.100 119.362 -0.262 RESID 5 (K): HA 5.062 5.062 5.129 -0.067 RESID 5 (K): C 171.776 171.776 175.801 -4.025 RESID 5 (K): CA 51.445 51.445 54.054 -2.609 RESID 5 (K): CB 34.945 34.945 37.253 -2.308 RESID 5 (K): H 9.357 9.357 8.219 1.138 RESID 6 (L): N 117.400 117.400 122.250 -4.850 RESID 6 (L): HA 4.984 4.984 4.749 0.235 RESID 6 (L): C 174.676 174.676 176.622 -1.946 RESID 6 (L): CA 50.259 50.259 53.876 -3.616 RESID 6 (L): CB 41.472 41.472 43.425 -1.953 RESID 6 (L): H 8.944 8.944 8.719 0.225 RESID 7 (L): N 125.000 125.000 124.631 0.369 RESID 7 (L): HA 5.083 5.083 4.668 0.415 RESID 7 (L): C 172.290 172.290 175.999 -3.709 RESID 7 (L): CA 53.596 53.596 54.118 -0.522 RESID 7 (L): H 10.297 10.297 8.814 1.483 RESID 8 (Y): N 125.000 125.000 126.877 -1.877 RESID 8 (Y): HA 4.592 4.592 4.531 0.061 RESID 8 (Y): C 171.270 171.270 174.672 -3.402 RESID 8 (Y): CA 54.761 54.761 57.303 -2.542 RESID 8 (Y): CB 37.988 37.988 39.970 -1.982 RESID 8 (Y): H 8.483 8.483 8.419 0.064 RESID 9 (C): N 130.104 130.104 126.511 3.593 RESID 9 (C): HA 4.163 4.163 4.213 -0.050 RESID 9 (C): C 172.619 172.619 174.956 -2.337 RESID 9 (C): CA 55.588 55.588 57.709 -2.121 RESID 9 (C): CB 26.864 26.864 30.198 -3.334 RESID 9 (C): H 9.235 9.235 7.860 1.375 RESID 10 (S): N 122.600 122.600 122.615 -0.015 RESID 10 (S): HA 3.920 3.920 4.237 -0.317 RESID 10 (S): C 172.210 172.210 175.391 -3.181 RESID 10 (S): CA 57.853 57.853 60.121 -2.268 RESID 10 (S): CB 61.820 61.820 63.438 -1.618 RESID 10 (S): H 8.173 8.173 8.264 -0.091 RESID 11 (N): N 119.550 119.550 119.169 0.381 RESID 11 (N): HA 4.360 4.360 4.502 -0.142 RESID 11 (N): CA 52.430 52.430 55.288 -2.858 RESID 11 (N): H 7.450 7.450 7.650 -0.200 RESID 12 (G): N 109.300 109.300 104.911 4.389 RESID 12 (G): C 171.806 171.806 174.468 -2.662 RESID 12 (G): CA 41.915 41.915 44.931 -3.016 RESID 12 (G): H 7.096 7.096 7.711 -0.615 RESID 13 (G): N 109.300 109.300 108.224 1.076 RESID 13 (G): C 170.445 170.445 172.651 -2.206 RESID 13 (G): CA 44.272 44.272 44.484 -0.212 RESID 13 (G): H 7.096 7.096 8.015 -0.919 RESID 14 (H): N 113.600 113.600 116.426 -2.826 RESID 14 (H): HA 4.104 4.104 5.315 -1.211 RESID 14 (H): C 171.281 171.281 173.867 -2.586 RESID 14 (H): CA 54.319 54.319 54.427 -0.108 RESID 14 (H): CB 31.792 31.792 32.721 -0.930 RESID 14 (H): H 6.302 6.302 7.474 -1.172 RESID 15 (F): N 120.700 120.700 120.504 0.196 RESID 15 (F): HA 5.390 5.390 5.126 0.264 RESID 15 (F): C 173.938 173.938 176.145 -2.207 RESID 15 (F): CA 54.273 54.273 57.583 -3.310 RESID 15 (F): CB 37.632 37.632 40.470 -2.838 RESID 15 (F): H 9.298 9.298 8.962 0.336 RESID 16 (L): N 124.700 124.700 124.331 0.369 RESID 16 (L): HA 4.394 4.394 4.415 -0.021 RESID 16 (L): C 171.758 171.758 175.529 -3.771 RESID 16 (L): CA 54.440 54.440 55.184 -0.745 RESID 16 (L): CB 41.301 41.301 42.108 -0.807 RESID 16 (L): H 8.480 8.480 8.442 0.038 RESID 17 (R): N 126.971 126.971 127.523 -0.552 RESID 17 (R): HA 4.715 4.715 4.764 -0.049 RESID 17 (R): C 171.302 171.302 174.595 -3.293 RESID 17 (R): CA 53.301 53.301 54.576 -1.275 RESID 17 (R): CB 32.620 32.620 33.627 -1.007 RESID 17 (R): H 9.339 9.339 8.175 1.164 RESID 18 (I): N 120.966 120.966 125.199 -4.233 RESID 18 (I): HA 4.563 4.563 4.530 0.033 RESID 18 (I): C 173.747 173.747 174.746 -0.999 RESID 18 (I): CA 57.903 57.903 60.384 -2.481 RESID 18 (I): H 6.989 6.989 7.907 -0.918 RESID 19 (L): N 128.097 128.097 127.329 0.768 RESID 19 (L): CA 51.419 51.419 53.247 -1.828 RESID 19 (L): H 8.940 8.940 8.075 0.865 RESID 20 (P): HA 4.319 4.319 4.283 0.036 RESID 20 (P): C 173.966 173.966 176.771 -2.805 RESID 20 (P): CA 62.710 62.710 64.770 -2.060 RESID 20 (P): CB 29.518 29.518 31.585 -2.067 RESID 21 (D): N 114.000 114.000 115.038 -1.038 RESID 21 (D): HA 4.513 4.513 4.489 0.024 RESID 21 (D): C 174.570 174.570 177.001 -2.431 RESID 21 (D): CA 51.361 51.361 54.605 -3.244 RESID 21 (D): CB 37.419 37.419 40.713 -3.294 RESID 21 (D): H 7.415 7.415 8.297 -0.882 RESID 22 (G): N 109.100 109.100 109.487 -0.387 RESID 22 (G): C 172.565 172.565 173.679 -1.114 RESID 22 (G): CA 43.166 43.166 44.667 -1.501 RESID 22 (G): H 8.404 8.404 7.643 0.761 RESID 23 (T): N 116.800 116.800 116.186 0.614 RESID 23 (T): HA 4.489 4.489 4.696 -0.207 RESID 23 (T): C 170.170 170.170 172.888 -2.718 RESID 23 (T): CA 61.304 61.304 61.771 -0.467 RESID 23 (T): CB 67.455 67.455 71.900 -4.445 RESID 23 (T): H 7.894 7.894 7.614 0.280 RESID 24 (V): N 123.100 123.100 128.815 -5.715 RESID 24 (V): HA 5.084 5.084 4.925 0.159 RESID 24 (V): C 171.629 171.629 174.572 -2.943 RESID 24 (V): CA 58.203 58.203 61.480 -3.277 RESID 24 (V): CB 31.847 31.847 32.349 -0.502 RESID 24 (V): H 7.792 7.792 8.742 -0.950 RESID 25 (D): N 131.200 131.200 124.978 6.222 RESID 25 (D): HA 4.313 4.313 4.805 -0.492 RESID 25 (D): C 170.281 170.281 174.667 -4.386 RESID 25 (D): CA 50.847 50.847 52.636 -1.789 RESID 25 (D): CB 38.730 38.730 44.469 -5.739 RESID 25 (D): H 8.906 8.906 8.307 0.599 RESID 26 (G): N 102.500 102.500 105.915 -3.415 RESID 26 (G): C 169.975 169.975 173.592 -3.617 RESID 26 (G): CA 42.057 42.057 44.430 -2.373 RESID 26 (G): H 7.891 7.891 8.225 -0.334 RESID 27 (T): N 112.700 112.700 116.330 -3.630 RESID 27 (T): HA 5.189 5.189 4.950 0.239 RESID 27 (T): C 170.554 170.554 175.262 -4.708 RESID 27 (T): CA 56.740 56.740 59.796 -3.056 RESID 27 (T): CB 67.326 67.326 70.802 -3.476 RESID 27 (T): H 8.529 8.529 8.158 0.371 RESID 28 (R): N 127.500 127.500 125.261 2.239 RESID 28 (R): HA 4.691 4.691 4.384 0.307 RESID 28 (R): C 173.450 173.450 176.424 -2.974 RESID 28 (R): CA 54.938 54.938 56.984 -2.046 RESID 28 (R): CB 37.260 37.260 30.795 6.465 RESID 28 (R): H 8.993 8.993 8.751 0.242 RESID 29 (D): N 121.000 121.000 121.757 -0.757 RESID 29 (D): HA 4.661 4.661 4.616 0.045 RESID 29 (D): C 172.275 172.275 176.338 -4.063 RESID 29 (D): CA 50.779 50.779 54.816 -4.037 RESID 29 (D): CB 38.511 38.511 41.812 -3.301 RESID 29 (D): H 8.323 8.323 7.745 0.578 RESID 30 (R): N 126.100 126.100 125.516 0.584 RESID 30 (R): HA 3.592 3.592 3.915 -0.323 RESID 30 (R): C 173.454 173.454 176.574 -3.120 RESID 30 (R): CA 54.924 54.924 57.357 -2.433 RESID 30 (R): CB 28.367 28.367 30.656 -2.289 RESID 30 (R): H 8.342 8.342 8.594 -0.252 RESID 31 (S): N 113.600 113.600 114.190 -0.590 RESID 31 (S): HA 4.397 4.397 4.461 -0.064 RESID 31 (S): C 171.758 171.758 173.355 -1.597 RESID 31 (S): CA 55.918 55.918 58.293 -2.375 RESID 31 (S): CB 61.807 61.807 61.894 -0.087 RESID 31 (S): H 8.379 8.379 7.883 0.496 RESID 32 (D): N 125.000 125.000 123.739 1.261 RESID 32 (D): HA 4.276 4.276 4.742 -0.466 RESID 32 (D): C 174.497 174.497 175.399 -0.902 RESID 32 (D): CA 53.116 53.116 53.156 -0.040 RESID 32 (D): CB 41.585 41.585 43.720 -2.135 RESID 32 (D): H 7.105 7.105 7.690 -0.585 RESID 33 (Q): N 124.700 124.700 119.335 5.365 RESID 33 (Q): HA 4.061 4.061 4.386 -0.325 RESID 33 (Q): C 174.900 174.900 176.410 -1.510 RESID 33 (Q): CA 55.127 55.127 56.634 -1.507 RESID 33 (Q): CB 26.601 26.601 29.491 -2.890 RESID 33 (Q): H 8.775 8.775 8.518 0.256 RESID 34 (H): N 116.700 116.700 116.611 0.089 RESID 34 (H): HA 4.885 4.885 4.525 0.360 RESID 34 (H): C 172.307 172.307 177.449 -5.142 RESID 34 (H): CA 55.739 55.739 58.416 -2.677 RESID 34 (H): CB 26.065 26.065 30.265 -4.200 RESID 34 (H): H 9.681 9.681 8.117 1.564 RESID 35 (I): N 108.600 108.600 114.200 -5.600 RESID 35 (I): HA 5.114 5.114 4.351 0.763 RESID 35 (I): C 172.249 172.249 175.599 -3.350 RESID 35 (I): CA 58.395 58.395 61.561 -3.166 RESID 35 (I): CB 35.989 35.989 38.161 -2.172 RESID 35 (I): H 6.711 6.711 7.421 -0.710 RESID 36 (Q): N 120.018 120.018 119.774 0.244 RESID 36 (Q): HA 4.261 4.261 4.157 0.104 RESID 36 (Q): C 172.952 172.952 175.069 -2.117 RESID 36 (Q): CA 55.111 55.111 57.030 -1.919 RESID 36 (Q): CB 25.190 25.190 29.011 -3.821 RESID 36 (Q): H 7.178 7.178 7.736 -0.558 RESID 37 (L): N 127.600 127.600 124.317 3.283 RESID 37 (L): HA 5.315 5.315 4.992 0.323 RESID 37 (L): C 172.877 172.877 174.823 -1.946 RESID 37 (L): CA 51.329 51.329 53.659 -2.330 RESID 37 (L): CB 42.165 42.165 45.906 -3.740 RESID 37 (L): H 9.110 9.110 7.941 1.169 RESID 38 (Q): N 120.583 120.583 121.998 -1.415 RESID 38 (Q): HA 4.623 4.623 4.750 -0.127 RESID 38 (Q): C 172.676 172.676 174.369 -1.693 RESID 38 (Q): CA 51.810 51.810 54.237 -2.427 RESID 38 (Q): CB 29.259 29.259 30.328 -1.069 RESID 38 (Q): H 9.556 9.556 8.617 0.939 RESID 39 (L): N 131.700 131.700 128.758 2.942 RESID 39 (L): HA 5.506 5.506 5.342 0.164 RESID 39 (L): C 174.601 174.601 177.170 -2.569 RESID 39 (L): CA 53.062 53.062 54.254 -1.192 RESID 39 (L): CB 40.765 40.765 43.318 -2.553 RESID 39 (L): H 8.926 8.926 8.646 0.280 RESID 40 (S): N 115.900 115.900 119.281 -3.381 RESID 40 (S): HA 4.676 4.676 4.782 -0.106 RESID 40 (S): C 170.046 170.046 173.369 -3.323 RESID 40 (S): CA 54.925 54.925 56.986 -2.061 RESID 40 (S): CB 46.694 46.694 65.965 -19.271 RESID 40 (S): H 8.569 8.569 8.278 0.291 RESID 41 (A): N 125.900 125.900 128.776 -2.876 RESID 41 (A): HA 5.016 5.016 4.774 0.242 RESID 41 (A): C 175.352 175.352 177.383 -2.031 RESID 41 (A): CA 49.309 49.309 50.762 -1.453 RESID 41 (A): CB 27.376 27.376 19.367 8.009 RESID 41 (A): H 8.357 8.357 8.634 -0.277 RESID 42 (E): N 125.400 125.400 123.268 2.132 RESID 42 (E): HA 4.444 4.444 4.447 -0.003 RESID 42 (E): C 174.014 174.014 176.688 -2.674 RESID 42 (E): CA 54.611 54.611 57.255 -2.644 RESID 42 (E): CB 28.181 28.181 30.765 -2.584 RESID 42 (E): H 8.485 8.485 8.674 -0.189 RESID 43 (S): N 113.900 113.900 114.947 -1.047 RESID 43 (S): HA 4.516 4.516 4.679 -0.163 RESID 43 (S): C 171.119 171.119 173.494 -2.375 RESID 43 (S): CA 55.014 55.014 57.247 -2.233 RESID 43 (S): CB 61.687 61.687 65.240 -3.553 RESID 43 (S): H 8.020 8.020 7.599 0.421 RESID 44 (V): N 121.100 121.100 122.349 -1.249 RESID 44 (V): HA 3.868 3.868 3.910 -0.042 RESID 44 (V): C 175.533 175.533 176.499 -0.966 RESID 44 (V): CA 62.838 62.838 63.116 -0.278 RESID 44 (V): CB 28.991 28.991 29.704 -0.713 RESID 44 (V): H 8.113 8.113 8.396 -0.283 RESID 45 (G): N 115.545 115.545 115.831 -0.286 RESID 45 (G): C 170.948 170.948 173.352 -2.404 RESID 45 (G): CA 43.553 43.553 44.837 -1.284 RESID 45 (G): H 8.807 8.807 7.810 0.997 RESID 46 (E): N 121.200 121.200 124.427 -3.227 RESID 46 (E): HA 5.442 5.442 4.708 0.734 RESID 46 (E): C 173.583 173.583 175.391 -1.808 RESID 46 (E): CA 52.751 52.751 56.469 -3.718 RESID 46 (E): CB 29.432 29.432 30.250 -0.818 RESID 46 (E): H 7.985 7.985 8.124 -0.139 RESID 47 (V): N 116.400 116.400 120.847 -4.447 RESID 47 (V): HA 5.505 5.505 4.883 0.622 RESID 47 (V): C 172.960 172.960 174.299 -1.339 RESID 47 (V): CA 56.846 56.846 59.678 -2.832 RESID 47 (V): CB 33.714 33.714 34.747 -1.033 RESID 47 (V): H 9.560 9.560 8.455 1.105 RESID 48 (Y): N 117.400 117.400 122.710 -5.310 RESID 48 (Y): HA 5.290 5.290 4.879 0.411 RESID 48 (Y): C 173.423 173.423 175.942 -2.519 RESID 48 (Y): CA 54.331 54.331 57.860 -3.529 RESID 48 (Y): CB 39.296 39.296 41.150 -1.854 RESID 48 (Y): H 8.415 8.415 8.535 -0.120 RESID 49 (I): N 123.100 123.100 122.400 0.700 RESID 49 (I): HA 4.341 4.341 4.400 -0.059 RESID 49 (I): C 170.853 170.853 174.298 -3.445 RESID 49 (I): CA 59.573 59.573 60.698 -1.125 RESID 49 (I): CB 40.504 40.504 37.359 3.145 RESID 49 (I): H 10.532 10.532 9.311 1.221 RESID 50 (K): N 122.800 122.800 126.806 -4.006 RESID 50 (K): HA 4.991 4.991 4.964 0.027 RESID 50 (K): C 173.759 173.759 175.367 -1.608 RESID 50 (K): CA 51.179 51.179 53.846 -2.667 RESID 50 (K): CB 34.816 34.816 35.611 -0.795 RESID 50 (K): H 9.111 9.111 7.848 1.263 RESID 51 (S): N 117.579 117.579 118.453 -0.874 RESID 51 (S): HA 4.666 4.666 5.007 -0.341 RESID 51 (S): C 175.084 175.084 175.794 -0.710 RESID 51 (S): CA 55.043 55.043 56.855 -1.812 RESID 51 (S): CB 61.065 61.065 64.756 -3.691 RESID 51 (S): H 8.920 8.920 8.109 0.811 RESID 52 (T): N 123.200 123.200 117.904 5.296 RESID 52 (T): HA 3.996 3.996 4.283 -0.287 RESID 52 (T): C 173.566 173.566 175.913 -2.347 RESID 52 (T): CA 62.792 62.792 64.320 -1.528 RESID 52 (T): CB 65.611 65.611 69.114 -3.503 RESID 52 (T): H 8.342 8.342 8.553 -0.211 RESID 53 (E): N 122.000 122.000 121.363 0.637 RESID 53 (E): HA 4.311 4.311 4.256 0.055 RESID 53 (E): C 175.327 175.327 177.887 -2.560 RESID 53 (E): CA 55.889 55.889 58.484 -2.595 RESID 53 (E): CB 28.359 28.359 30.017 -1.658 RESID 53 (E): H 8.312 8.312 8.280 0.032 RESID 54 (T): N 103.100 103.100 112.198 -9.098 RESID 54 (T): HA 4.681 4.681 4.293 0.388 RESID 54 (T): C 173.942 173.942 175.566 -1.624 RESID 54 (T): CA 58.555 58.555 62.717 -4.162 RESID 54 (T): CB 69.030 69.030 69.868 -0.838 RESID 54 (T): H 7.724 7.724 7.895 -0.171 RESID 55 (G): N 110.700 110.700 108.817 1.883 RESID 55 (G): C 170.694 170.694 173.553 -2.859 RESID 55 (G): CA 43.594 43.594 44.651 -1.058 RESID 55 (G): H 7.643 7.643 8.170 -0.527 RESID 56 (Q): N 115.000 115.000 118.495 -3.495 RESID 56 (Q): HA 4.311 4.311 4.630 -0.319 RESID 56 (Q): C 172.141 172.141 175.467 -3.326 RESID 56 (Q): CA 53.898 53.898 54.519 -0.621 RESID 56 (Q): CB 30.456 30.456 31.194 -0.738 RESID 56 (Q): H 7.281 7.281 7.464 -0.183 RESID 57 (Y): N 119.400 119.400 121.379 -1.979 RESID 57 (Y): HA 4.128 4.128 4.697 -0.569 RESID 57 (Y): C 173.320 173.320 175.622 -2.302 RESID 57 (Y): CA 53.356 53.356 58.370 -5.014 RESID 57 (Y): CB 40.466 40.466 39.608 0.858 RESID 57 (Y): H 9.254 9.254 8.569 0.685 RESID 58 (L): N 123.600 123.600 123.777 -0.177 RESID 58 (L): HA 4.128 4.128 4.392 -0.264 RESID 58 (L): C 172.320 172.320 175.486 -3.166 RESID 58 (L): CA 53.256 53.256 55.273 -2.017 RESID 58 (L): CB 40.466 40.466 43.144 -2.678 RESID 58 (L): H 9.126 9.126 8.463 0.663 RESID 59 (A): N 126.947 126.947 127.394 -0.447 RESID 59 (A): HA 5.124 5.124 5.047 0.077 RESID 59 (A): C 172.722 172.722 175.117 -2.395 RESID 59 (A): CA 48.450 48.450 50.354 -1.904 RESID 59 (A): CB 21.261 21.261 22.565 -1.304 RESID 59 (A): H 8.656 8.656 8.223 0.433 RESID 60 (M): N 116.602 116.602 122.172 -5.570 RESID 60 (M): HA 5.527 5.527 5.430 0.097 RESID 60 (M): C 173.753 173.753 174.953 -1.200 RESID 60 (M): CA 52.251 52.251 54.468 -2.217 RESID 60 (M): CB 35.046 35.046 35.736 -0.689 RESID 60 (M): H 7.521 7.521 8.510 -0.989 RESID 61 (D): N 128.445 128.445 125.882 2.563 RESID 61 (D): HA 5.046 5.046 5.200 -0.154 RESID 61 (D): C 175.800 175.800 177.534 -1.734 RESID 61 (D): CA 51.480 51.480 53.459 -1.979 RESID 61 (D): CB 39.346 39.346 41.774 -2.428 RESID 61 (D): H 9.159 9.159 8.300 0.859 RESID 62 (T): N 107.806 107.806 112.554 -4.748 RESID 62 (T): HA 4.134 4.134 4.252 -0.118 RESID 62 (T): C 172.355 172.355 175.810 -3.455 RESID 62 (T): CA 62.626 62.626 65.382 -2.756 RESID 62 (T): CB 66.955 66.955 68.988 -2.033 RESID 62 (T): H 7.972 7.972 8.598 -0.626 RESID 63 (D): N 119.831 119.831 117.396 2.435 RESID 63 (D): HA 4.964 4.964 4.608 0.356 RESID 63 (D): C 174.438 174.438 176.960 -2.522 RESID 63 (D): CA 51.865 51.865 56.113 -4.248 RESID 63 (D): CB 39.182 39.182 41.867 -2.685 RESID 63 (D): H 8.333 8.333 7.998 0.335 RESID 64 (G): N 109.142 109.142 105.219 3.923 RESID 64 (G): C 171.248 171.248 173.909 -2.661 RESID 64 (G): CA 42.923 42.923 44.450 -1.527 RESID 64 (G): H 8.264 8.264 8.005 0.259 RESID 65 (L): N 123.137 123.137 122.668 0.469 RESID 65 (L): HA 4.529 4.529 4.342 0.187 RESID 65 (L): C 174.507 174.507 176.295 -1.788 RESID 65 (L): CA 52.224 52.224 54.480 -2.256 RESID 65 (L): CB 40.557 40.557 42.837 -2.280 RESID 65 (L): H 8.636 8.636 7.402 1.234 RESID 66 (L): N 124.493 124.493 121.069 3.424 RESID 66 (L): HA 5.714 5.714 5.241 0.473 RESID 66 (L): C 174.070 174.070 176.994 -2.924 RESID 66 (L): CA 51.635 51.635 54.485 -2.850 RESID 66 (L): CB 40.474 40.474 42.437 -1.963 RESID 66 (L): H 7.431 7.431 8.525 -1.094 RESID 67 (Y): N 120.360 120.360 120.702 -0.342 RESID 67 (Y): HA 5.023 5.023 4.887 0.136 RESID 67 (Y): C 169.640 169.640 173.436 -3.796 RESID 67 (Y): CA 54.076 54.076 56.252 -2.176 RESID 67 (Y): CB 38.903 38.903 40.415 -1.512 RESID 67 (Y): H 9.237 9.237 8.458 0.779 RESID 68 (G): N 105.646 105.646 108.250 -2.604 RESID 68 (G): C 170.551 170.551 173.217 -2.666 RESID 68 (G): CA 41.569 41.569 44.147 -2.578 RESID 68 (G): H 8.928 8.928 8.523 0.405 RESID 69 (S): N 120.100 120.100 119.426 0.674 RESID 69 (S): HA 4.966 4.966 4.812 0.154 RESID 69 (S): C 174.219 174.219 175.366 -1.147 RESID 69 (S): CA 53.737 53.737 56.554 -2.817 RESID 69 (S): CB 63.042 63.042 64.626 -1.584 RESID 69 (S): H 9.608 9.608 8.150 1.458 RESID 70 (Q): N 127.339 127.339 122.963 4.376 RESID 70 (Q): HA 4.286 4.286 4.399 -0.113 RESID 70 (Q): C 173.241 173.241 177.114 -3.873 RESID 70 (Q): CA 56.139 56.139 57.632 -1.493 RESID 70 (Q): CB 27.092 27.092 29.094 -2.002 RESID 70 (Q): H 9.343 9.343 8.821 0.522 RESID 71 (T): N 108.100 108.100 113.543 -5.443 RESID 71 (T): HA 4.780 4.780 4.729 0.051 RESID 71 (T): CA 55.203 55.203 59.070 -3.867 RESID 71 (T): H 7.532 7.532 7.961 -0.429 RESID 72 (P): HA 4.173 4.173 4.186 -0.013 RESID 72 (P): C 172.920 172.920 175.465 -2.545 RESID 72 (P): CA 60.050 60.050 62.222 -2.172 RESID 72 (P): CB 26.678 26.678 31.702 -5.024 RESID 73 (N): N 119.200 119.200 119.785 -0.585 RESID 73 (N): CA 49.994 49.994 51.514 -1.520 RESID 73 (N): H 7.321 7.321 7.642 -0.321 RESID 74 (E): HA 4.130 4.130 3.883 0.247 RESID 74 (E): C 176.352 176.352 177.785 -1.433 RESID 74 (E): CA 57.131 57.131 59.355 -2.224 RESID 74 (E): CB 27.005 27.005 29.086 -2.081 RESID 74 (E): H 9.030 9.030 8.861 0.169 RESID 75 (E): N 119.200 119.200 118.667 0.533 RESID 75 (E): HA 4.206 4.206 4.166 0.040 RESID 75 (E): C 173.866 173.866 177.636 -3.770 RESID 75 (E): CA 56.343 56.343 57.795 -1.452 RESID 75 (E): CB 26.028 26.028 29.823 -3.795 RESID 75 (E): H 8.574 8.574 7.993 0.581 RESID 76 (C): N 113.800 113.800 116.740 -2.940 RESID 76 (C): HA 5.426 5.426 4.665 0.761 RESID 76 (C): C 170.849 170.849 173.927 -3.078 RESID 76 (C): CA 55.635 55.635 60.155 -4.520 RESID 76 (C): CB 26.036 26.036 28.034 -1.998 RESID 76 (C): H 7.727 7.727 7.696 0.031 RESID 77 (L): N 118.069 118.069 120.665 -2.596 RESID 77 (L): HA 4.555 4.555 3.905 0.650 RESID 77 (L): C 173.882 173.882 174.757 -0.875 RESID 77 (L): CA 51.793 51.793 54.698 -2.905 RESID 77 (L): CB 42.123 42.123 42.023 0.100 RESID 77 (L): H 6.241 6.241 6.894 -0.653 RESID 78 (F): N 122.377 122.377 121.370 1.007 RESID 78 (F): HA 5.169 5.169 5.261 -0.092 RESID 78 (F): C 171.853 171.853 174.877 -3.024 RESID 78 (F): CA 54.917 54.917 56.348 -1.431 RESID 78 (F): CB 40.597 40.597 43.114 -2.517 RESID 78 (F): H 9.067 9.067 7.938 1.129 RESID 79 (L): N 122.126 122.126 122.830 -0.704 RESID 79 (L): HA 4.686 4.686 4.718 -0.032 RESID 79 (L): C 173.055 173.055 176.195 -3.140 RESID 79 (L): CA 51.232 51.232 54.092 -2.860 RESID 79 (L): CB 38.511 38.511 42.429 -3.918 RESID 79 (L): H 9.958 9.958 9.168 0.790 RESID 80 (E): N 126.300 126.300 126.899 -0.599 RESID 80 (E): HA 4.832 4.832 4.591 0.241 RESID 80 (E): C 173.355 173.355 175.787 -2.432 RESID 80 (E): CA 52.558 52.558 56.423 -3.865 RESID 80 (E): CB 30.892 30.892 31.022 -0.130 RESID 80 (E): H 8.347 8.347 8.348 -0.001 RESID 81 (R): N 129.522 129.522 124.191 5.331 RESID 81 (R): HA 4.659 4.659 4.658 0.001 RESID 81 (R): C 172.258 172.258 174.399 -2.141 RESID 81 (R): CA 52.288 52.288 53.744 -1.456 RESID 81 (R): CB 38.588 38.588 33.550 5.038 RESID 81 (R): H 8.840 8.840 8.513 0.327 RESID 82 (L): N 125.700 125.700 123.910 1.790 RESID 82 (L): HA 4.875 4.875 4.873 0.002 RESID 82 (L): C 174.567 174.567 176.646 -2.079 RESID 82 (L): CA 52.631 52.631 54.154 -1.524 RESID 82 (L): CB 40.304 40.304 42.688 -2.385 RESID 82 (L): H 8.347 8.347 8.669 -0.322 RESID 83 (E): N 116.100 116.100 127.790 -11.690 RESID 83 (E): HA 4.974 4.974 4.686 0.288 RESID 83 (E): C 174.885 174.885 176.140 -1.255 RESID 83 (E): CA 51.723 51.723 55.381 -3.658 RESID 83 (E): CB 33.703 33.703 32.132 1.571 RESID 83 (E): H 7.204 7.204 8.702 -1.498 RESID 84 (E): N 120.300 120.300 124.342 -4.042 RESID 84 (E): HA 4.112 4.112 4.046 0.066 RESID 84 (E): C 174.261 174.261 175.519 -1.258 RESID 84 (E): CA 55.553 55.553 57.466 -1.913 RESID 84 (E): CB 27.117 27.117 28.280 -1.163 RESID 84 (E): H 8.626 8.626 9.175 -0.549 RESID 85 (N): N 114.800 114.800 113.431 1.369 RESID 85 (N): HA 4.343 4.343 4.406 -0.063 RESID 85 (N): C 172.203 172.203 174.379 -2.176 RESID 85 (N): CA 51.788 51.788 54.558 -2.770 RESID 85 (N): CB 35.301 35.301 37.843 -2.542 RESID 85 (N): H 8.429 8.429 8.691 -0.262 RESID 86 (H): N 108.737 108.737 115.671 -6.934 RESID 86 (H): HA 4.260 4.260 4.527 -0.267 RESID 86 (H): C 171.039 171.039 174.506 -3.467 RESID 86 (H): CA 55.255 55.255 57.266 -2.011 RESID 86 (H): CB 24.858 24.858 31.649 -6.791 RESID 86 (H): H 8.081 8.081 7.777 0.304 RESID 87 (Y): N 117.738 117.738 117.814 -0.076 RESID 87 (Y): HA 4.836 4.836 4.735 0.101 RESID 87 (Y): C 171.983 171.983 175.504 -3.521 RESID 87 (Y): CA 56.163 56.163 58.623 -2.460 RESID 87 (Y): CB 38.643 38.643 39.314 -0.671 RESID 87 (Y): H 7.632 7.632 7.819 -0.187 RESID 88 (N): N 118.891 118.891 118.285 0.606 RESID 88 (N): HA 5.837 5.837 5.521 0.316 RESID 88 (N): C 172.471 172.471 174.692 -2.221 RESID 88 (N): CA 50.063 50.063 52.429 -2.366 RESID 88 (N): CB 40.242 40.242 41.302 -1.060 RESID 88 (N): H 9.840 9.840 8.636 1.204 RESID 89 (T): N 108.521 108.521 114.717 -6.196 RESID 89 (T): HA 5.127 5.127 5.012 0.115 RESID 89 (T): C 170.548 170.548 173.199 -2.651 RESID 89 (T): CA 57.357 57.357 60.313 -2.957 RESID 89 (T): CB 70.868 70.868 72.120 -1.252 RESID 89 (T): H 8.380 8.380 8.794 -0.414 RESID 90 (Y): N 119.000 119.000 123.012 -4.012 RESID 90 (Y): HA 5.472 5.472 5.095 0.377 RESID 90 (Y): C 172.442 172.442 174.823 -2.381 RESID 90 (Y): CA 55.106 55.106 56.733 -1.627 RESID 90 (Y): CB 39.047 39.047 40.629 -1.582 RESID 90 (Y): H 10.247 10.247 9.079 1.168 RESID 91 (I): N 122.546 122.546 122.069 0.477 RESID 91 (I): HA 4.673 4.673 4.193 0.480 RESID 91 (I): C 172.924 172.924 175.564 -2.640 RESID 91 (I): CA 56.346 56.346 59.728 -3.382 RESID 91 (I): CB 36.627 36.627 40.805 -4.178 RESID 91 (I): H 8.781 8.781 8.527 0.254 RESID 92 (S): N 120.200 120.200 121.033 -0.833 RESID 92 (S): HA 4.016 4.016 4.374 -0.358 RESID 92 (S): C 172.863 172.863 174.583 -1.720 RESID 92 (S): CA 55.781 55.781 58.569 -2.788 RESID 92 (S): CB 62.382 62.382 64.289 -1.907 RESID 92 (S): H 8.191 8.191 8.274 -0.083 RESID 93 (K): N 130.618 130.618 126.722 3.896 RESID 93 (K): HA 3.779 3.779 3.912 -0.133 RESID 93 (K): C 176.938 176.938 178.701 -1.763 RESID 93 (K): CA 57.942 57.942 59.232 -1.290 RESID 93 (K): CB 30.889 30.889 32.497 -1.608 RESID 93 (K): H 7.993 7.993 8.062 -0.069 RESID 94 (K): N 120.044 120.044 117.304 2.740 RESID 94 (K): HA 3.851 3.851 3.975 -0.124 RESID 94 (K): C 174.491 174.491 178.230 -3.739 RESID 94 (K): CA 55.868 55.868 57.768 -1.900 RESID 94 (K): CB 30.329 30.329 32.465 -2.136 RESID 94 (K): H 8.616 8.616 8.013 0.603 RESID 95 (H): N 114.486 114.486 118.229 -3.743 RESID 95 (H): HA 4.604 4.604 4.471 0.133 RESID 95 (H): C 173.734 173.734 173.741 -0.007 RESID 95 (H): CA 51.180 51.180 54.879 -3.699 RESID 95 (H): CB 26.844 26.844 27.710 -0.866 RESID 95 (H): H 7.249 7.249 7.634 -0.385 RESID 96 (A): N 125.204 125.204 123.932 1.272 RESID 96 (A): HA 4.131 4.131 4.433 -0.302 RESID 96 (A): C 178.508 178.508 178.631 -0.123 RESID 96 (A): CA 53.758 53.758 53.509 0.249 RESID 96 (A): CB 16.578 16.578 20.087 -3.509 RESID 96 (A): H 7.104 7.104 7.216 -0.112 RESID 97 (E): N 118.007 118.007 119.043 -1.036 RESID 97 (E): HA 4.063 4.063 4.060 0.003 RESID 97 (E): C 174.813 174.813 177.769 -2.956 RESID 97 (E): CA 56.153 56.153 58.538 -2.385 RESID 97 (E): CB 26.241 26.241 28.709 -2.468 RESID 97 (E): H 8.857 8.857 8.684 0.173 RESID 98 (K): N 116.241 116.241 117.560 -1.319 RESID 98 (K): HA 4.280 4.280 4.426 -0.146 RESID 98 (K): C 173.361 173.361 175.219 -1.858 RESID 98 (K): CA 52.852 52.852 56.021 -3.169 RESID 98 (K): CB 29.959 29.959 32.395 -2.436 RESID 98 (K): H 7.196 7.196 7.869 -0.673 RESID 99 (N): N 113.000 113.000 116.260 -3.260 RESID 99 (N): HA 3.772 3.772 4.532 -0.760 RESID 99 (N): C 170.506 170.506 174.616 -4.110 RESID 99 (N): CA 52.240 52.240 54.050 -1.810 RESID 99 (N): CB 35.289 35.289 37.456 -2.167 RESID 99 (N): H 7.842 7.842 7.504 0.338 RESID 100 (W): N 116.000 116.000 120.941 -4.941 RESID 100 (W): HA 4.816 4.816 5.188 -0.372 RESID 100 (W): C 171.701 171.701 175.977 -4.276 RESID 100 (W): CA 53.179 53.179 54.386 -1.207 RESID 100 (W): CB 28.228 28.228 28.416 -0.188 RESID 100 (W): H 6.369 6.369 7.847 -1.478 RESID 101 (F): N 124.185 124.185 121.284 2.901 RESID 101 (F): HA 5.373 5.373 5.153 0.220 RESID 101 (F): C 175.044 175.044 176.904 -1.860 RESID 101 (F): CA 55.472 55.472 57.791 -2.318 RESID 101 (F): CB 39.220 39.220 40.508 -1.288 RESID 101 (F): H 8.026 8.026 8.199 -0.173 RESID 102 (V): N 120.282 120.282 120.486 -0.204 RESID 102 (V): HA 3.939 3.939 4.237 -0.298 RESID 102 (V): C 174.220 174.220 175.411 -1.191 RESID 102 (V): CA 60.975 60.975 62.230 -1.255 RESID 102 (V): CB 30.243 30.243 32.474 -2.231 RESID 102 (V): H 8.499 8.499 8.313 0.186 RESID 103 (G): N 114.668 114.668 113.570 1.098 RESID 103 (G): C 169.388 169.388 172.092 -2.704 RESID 103 (G): CA 43.802 43.802 44.515 -0.713 RESID 103 (G): H 8.996 8.996 8.239 0.757 RESID 104 (L): N 119.100 119.100 119.864 -0.764 RESID 104 (L): HA 4.959 4.959 5.130 -0.171 RESID 104 (L): C 174.252 174.252 175.890 -1.638 RESID 104 (L): CA 51.207 51.207 53.476 -2.269 RESID 104 (L): CB 43.579 43.579 46.550 -2.971 RESID 104 (L): H 8.118 8.118 7.738 0.380 RESID 105 (K): N 118.900 118.900 122.729 -3.829 RESID 105 (K): HA 4.215 4.215 4.139 0.076 RESID 105 (K): C 176.404 176.404 177.096 -0.692 RESID 105 (K): CA 54.035 54.035 56.647 -2.612 RESID 105 (K): H 8.847 8.847 8.462 0.385 RESID 106 (K): N 122.172 122.172 119.745 2.427 RESID 106 (K): HA 3.624 3.624 3.977 -0.353 RESID 106 (K): C 174.499 174.499 177.846 -3.347 RESID 106 (K): CA 57.672 57.672 59.081 -1.409 RESID 106 (K): CB 29.780 29.780 32.392 -2.612 RESID 106 (K): H 8.980 8.980 8.521 0.459 RESID 107 (N): N 112.743 112.743 115.079 -2.336 RESID 107 (N): HA 4.678 4.678 4.569 0.109 RESID 107 (N): C 174.511 174.511 175.172 -0.661 RESID 107 (N): CA 49.523 49.523 53.784 -4.261 RESID 107 (N): CB 35.121 35.121 38.264 -3.143 RESID 107 (N): H 7.352 7.352 8.121 -0.769 RESID 108 (G): N 109.900 109.900 105.874 4.026 RESID 108 (G): C 169.305 169.305 173.028 -3.723 RESID 108 (G): CA 42.207 42.207 44.322 -2.115 RESID 108 (G): H 7.656 7.656 7.804 -0.148 RESID 109 (S): N 112.357 112.357 114.244 -1.887 RESID 109 (S): HA 4.755 4.755 4.805 -0.050 RESID 109 (S): C 171.244 171.244 173.600 -2.356 RESID 109 (S): CA 55.139 55.139 56.490 -1.351 RESID 109 (S): CB 62.749 62.749 66.683 -3.934 RESID 109 (S): H 7.280 7.280 7.593 -0.313 RESID 110 (C): N 119.883 119.883 120.723 -0.840 RESID 110 (C): HA 4.296 4.296 4.581 -0.285 RESID 110 (C): C 172.131 172.131 174.661 -2.530 RESID 110 (C): CA 57.858 57.858 58.321 -0.463 RESID 110 (C): CB 37.322 37.322 28.740 8.582 RESID 110 (C): H 9.070 9.070 8.769 0.301 RESID 111 (K): N 128.642 128.642 123.261 5.381 RESID 111 (K): HA 4.380 4.380 4.431 -0.051 RESID 111 (K): C 172.265 172.265 176.249 -3.984 RESID 111 (K): CA 52.117 52.117 54.801 -2.684 RESID 111 (K): CB 30.980 30.980 33.693 -2.713 RESID 111 (K): H 8.095 8.095 8.085 0.010 RESID 112 (R): N 124.700 124.700 121.511 3.189 RESID 112 (R): HA 4.252 4.252 4.382 -0.130 RESID 112 (R): C 175.240 175.240 177.842 -2.602 RESID 112 (R): CA 54.295 54.295 55.931 -1.635 RESID 112 (R): CB 28.927 28.927 31.495 -2.568 RESID 112 (R): H 8.566 8.566 8.368 0.198 RESID 113 (G): N 106.636 106.636 109.610 -2.974 RESID 113 (G): C 169.610 169.610 172.940 -3.330 RESID 113 (G): CA 44.552 44.552 46.042 -1.490 RESID 113 (G): H 9.408 9.408 8.548 0.860 RESID 114 (P): HA 4.321 4.321 4.090 0.231 RESID 114 (P): C 174.543 174.543 178.118 -3.575 RESID 114 (P): CA 62.529 62.529 64.298 -1.769 RESID 115 (R): N 114.500 114.500 114.809 -0.309 RESID 115 (R): HA 4.508 4.508 4.198 0.310 RESID 115 (R): C 174.680 174.680 176.841 -2.161 RESID 115 (R): CA 52.011 52.011 57.228 -5.217 RESID 115 (R): CB 27.143 27.143 30.029 -2.886 RESID 115 (R): H 8.067 8.067 8.226 -0.159 RESID 116 (T): N 111.716 111.716 111.853 -0.137 RESID 116 (T): HA 5.198 5.198 4.413 0.785 RESID 116 (T): C 172.573 172.573 173.794 -1.221 RESID 116 (T): CA 58.712 58.712 61.730 -3.018 RESID 116 (T): CB 70.086 70.086 70.245 -0.159 RESID 116 (T): H 7.643 7.643 7.450 0.193 RESID 117 (H): N 112.914 112.914 120.174 -7.260 RESID 117 (H): HA 4.868 4.868 4.626 0.242 RESID 117 (H): C 170.344 170.344 172.668 -2.324 RESID 117 (H): CA 53.291 53.291 54.651 -1.360 RESID 117 (H): CB 29.133 29.133 30.468 -1.335 RESID 117 (H): H 7.091 7.091 8.159 -1.068 RESID 118 (Y): N 123.051 123.051 118.858 4.193 RESID 118 (Y): HA 3.897 3.897 4.091 -0.195 RESID 118 (Y): C 174.446 174.446 177.699 -3.253 RESID 118 (Y): CA 58.801 58.801 59.949 -1.148 RESID 118 (Y): CB 29.959 29.959 38.595 -8.636 RESID 118 (Y): H 9.020 9.020 8.430 0.590 RESID 119 (G): N 116.885 116.885 109.018 7.867 RESID 119 (G): C 172.439 172.439 173.557 -1.118 RESID 119 (G): CA 42.599 42.599 45.203 -2.604 RESID 119 (G): H 7.999 7.999 8.680 -0.681 RESID 120 (Q): N 118.266 118.266 117.878 0.388 RESID 120 (Q): HA 4.262 4.262 4.438 -0.176 RESID 120 (Q): C 174.995 174.995 174.730 0.265 RESID 120 (Q): CA 52.617 52.617 53.870 -1.253 RESID 120 (Q): CB 27.324 27.324 31.343 -4.019 RESID 120 (Q): H 7.003 7.003 7.748 -0.745 RESID 121 (K): N 121.222 121.222 119.501 1.721 RESID 121 (K): HA 3.809 3.809 4.101 -0.292 RESID 121 (K): C 172.702 172.702 178.280 -5.578 RESID 121 (K): CA 56.243 56.243 57.469 -1.226 RESID 121 (K): CB 29.598 29.598 32.667 -3.069 RESID 121 (K): H 8.477 8.477 8.475 0.002 RESID 122 (A): N 116.019 116.019 122.727 -6.708 RESID 122 (A): HA 3.947 3.947 3.888 0.059 RESID 122 (A): C 172.756 172.756 179.440 -6.684 RESID 122 (A): CA 52.338 52.338 54.705 -2.366 RESID 122 (A): CB 18.675 18.675 18.193 0.482 RESID 122 (A): H 7.526 7.526 7.913 -0.387 RESID 123 (I): N 101.200 101.200 111.473 -10.273 RESID 123 (I): HA 5.184 5.184 4.449 0.735 RESID 123 (I): C 172.790 172.790 175.130 -2.340 RESID 123 (I): CA 57.297 57.297 61.871 -4.574 RESID 123 (I): CB 35.425 35.425 37.669 -2.244 RESID 123 (I): H 5.794 5.794 7.627 -1.833 RESID 124 (L): N 121.554 121.554 120.499 1.055 RESID 124 (L): HA 4.597 4.597 4.297 0.300 RESID 124 (L): C 173.411 173.411 175.598 -2.187 RESID 124 (L): CA 51.686 51.686 55.055 -3.369 RESID 124 (L): CB 39.622 39.622 41.937 -2.315 RESID 124 (L): H 6.716 6.716 7.008 -0.292 RESID 125 (F): N 121.900 121.900 119.190 2.710 RESID 125 (F): HA 5.612 5.612 5.396 0.216 RESID 125 (F): C 172.768 172.768 174.727 -1.959 RESID 125 (F): CA 54.604 54.604 56.738 -2.134 RESID 125 (F): CB 41.692 41.692 44.289 -2.597 RESID 125 (F): H 9.226 9.226 8.051 1.175 RESID 126 (L): N 125.427 125.427 120.833 4.594 RESID 126 (L): CA 48.875 48.875 52.606 -3.731 RESID 126 (L): H 9.932 9.932 8.653 1.279 RESID 127 (P): HA 5.587 5.587 4.849 0.738 RESID 127 (P): C 174.541 174.541 176.241 -1.700 RESID 127 (P): CA 58.907 58.907 62.482 -3.575 RESID 127 (P): CB 28.730 28.730 31.593 -2.862 RESID 128 (L): N 129.196 129.196 126.202 2.994 RESID 128 (L): C 175.960 175.960 174.868 1.092 RESID 128 (L): CA 49.523 49.523 51.758 -2.235 RESID 128 (L): H 9.674 9.674 8.370 1.304 RESID 129 (P): HA 4.710 4.710 4.560 0.150 RESID 129 (P): C 174.414 174.414 176.749 -2.335 RESID 129 (P): CA 60.043 60.043 62.400 -2.357 RESID 129 (P): CB 29.800 29.800 32.208 -2.408 N HA C CA CB H RESID 3 (K): 9.331 0.001 ----- -2.156 ----- 0.267 RESID 4 (P): ----- 0.231 -3.538 -2.119 -1.586 ----- RESID 5 (K): -0.262 -0.067 -4.025 -2.609 -2.308 1.138 RESID 6 (L): -4.850 0.235 -1.946 -3.616 -1.953 0.225 RESID 7 (L): 0.369 0.415 -3.709 -0.522 ----- 1.483 RESID 8 (Y): -1.877 0.061 -3.402 -2.542 -1.982 0.064 RESID 9 (C): 3.593 -0.050 -2.337 -2.121 -3.334 1.375 RESID 10 (S): -0.015 -0.317 -3.181 -2.268 -1.618 -0.091 RESID 11 (N): 0.381 -0.142 ----- -2.858 ----- -0.200 RESID 12 (G): 4.389 ----- -2.662 -3.016 ----- -0.615 RESID 13 (G): 1.076 ----- -2.206 -0.212 ----- -0.919 RESID 14 (H): -2.826 -1.211 -2.586 -0.108 -0.930 -1.172 RESID 15 (F): 0.196 0.264 -2.207 -3.310 -2.838 0.336 RESID 16 (L): 0.369 -0.021 -3.771 -0.745 -0.807 0.038 RESID 17 (R): -0.552 -0.049 -3.293 -1.275 -1.007 1.164 RESID 18 (I): -4.233 0.033 -0.999 -2.481 ----- -0.918 RESID 19 (L): 0.768 ----- ----- -1.828 ----- 0.865 RESID 20 (P): ----- 0.036 -2.805 -2.060 -2.067 ----- RESID 21 (D): -1.038 0.024 -2.431 -3.244 -3.294 -0.882 RESID 22 (G): -0.387 ----- -1.114 -1.501 ----- 0.761 RESID 23 (T): 0.614 -0.207 -2.718 -0.467 -4.445 0.280 RESID 24 (V): -5.715 0.159 -2.943 -3.277 -0.502 -0.950 RESID 25 (D): 6.222 -0.492 -4.386 -1.789 -5.739 0.599 RESID 26 (G): -3.415 ----- -3.617 -2.373 ----- -0.334 RESID 27 (T): -3.630 0.239 -4.708 -3.056 -3.476 0.371 RESID 28 (R): 2.239 0.307 -2.974 -2.046 6.465 0.242 RESID 29 (D): -0.757 0.045 -4.063 -4.037 -3.301 0.578 RESID 30 (R): 0.584 -0.323 -3.120 -2.433 -2.289 -0.252 RESID 31 (S): -0.590 -0.064 -1.597 -2.375 -0.087 0.496 RESID 32 (D): 1.261 -0.466 -0.902 -0.040 -2.135 -0.585 RESID 33 (Q): 5.365 -0.325 -1.510 -1.507 -2.890 0.256 RESID 34 (H): 0.089 0.360 -5.142 -2.677 -4.200 1.564 RESID 35 (I): -5.600 0.763 -3.350 -3.166 -2.172 -0.710 RESID 36 (Q): 0.244 0.104 -2.117 -1.919 -3.821 -0.558 RESID 37 (L): 3.283 0.323 -1.946 -2.330 -3.740 1.169 RESID 38 (Q): -1.415 -0.127 -1.693 -2.427 -1.069 0.939 RESID 39 (L): 2.942 0.164 -2.569 -1.192 -2.553 0.280 RESID 40 (S): -3.381 -0.106 -3.323 -2.061 -19.271 0.291 RESID 41 (A): -2.876 0.242 -2.031 -1.453 8.009 -0.277 RESID 42 (E): 2.132 -0.003 -2.674 -2.644 -2.584 -0.189 RESID 43 (S): -1.047 -0.163 -2.375 -2.233 -3.553 0.421 RESID 44 (V): -1.249 -0.042 -0.966 -0.278 -0.713 -0.283 RESID 45 (G): -0.286 ----- -2.404 -1.284 ----- 0.997 RESID 46 (E): -3.227 0.734 -1.808 -3.718 -0.818 -0.139 RESID 47 (V): -4.447 0.622 -1.339 -2.832 -1.033 1.105 RESID 48 (Y): -5.310 0.411 -2.519 -3.529 -1.854 -0.120 RESID 49 (I): 0.700 -0.059 -3.445 -1.125 3.145 1.221 RESID 50 (K): -4.006 0.027 -1.608 -2.667 -0.795 1.263 RESID 51 (S): -0.874 -0.341 -0.710 -1.812 -3.691 0.811 RESID 52 (T): 5.296 -0.287 -2.347 -1.528 -3.503 -0.211 RESID 53 (E): 0.637 0.055 -2.560 -2.595 -1.658 0.032 RESID 54 (T): -9.098 0.388 -1.624 -4.162 -0.838 -0.171 RESID 55 (G): 1.883 ----- -2.859 -1.058 ----- -0.527 RESID 56 (Q): -3.495 -0.319 -3.326 -0.621 -0.738 -0.183 RESID 57 (Y): -1.979 -0.569 -2.302 -5.014 0.858 0.685 RESID 58 (L): -0.177 -0.264 -3.166 -2.017 -2.678 0.663 RESID 59 (A): -0.447 0.077 -2.395 -1.904 -1.304 0.433 RESID 60 (M): -5.570 0.097 -1.200 -2.217 -0.689 -0.989 RESID 61 (D): 2.563 -0.154 -1.734 -1.979 -2.428 0.859 RESID 62 (T): -4.748 -0.118 -3.455 -2.756 -2.033 -0.626 RESID 63 (D): 2.435 0.356 -2.522 -4.248 -2.685 0.335 RESID 64 (G): 3.923 ----- -2.661 -1.527 ----- 0.259 RESID 65 (L): 0.469 0.187 -1.788 -2.256 -2.280 1.234 RESID 66 (L): 3.424 0.473 -2.924 -2.850 -1.963 -1.094 RESID 67 (Y): -0.342 0.136 -3.796 -2.176 -1.512 0.779 RESID 68 (G): -2.604 ----- -2.666 -2.578 ----- 0.405 RESID 69 (S): 0.674 0.154 -1.147 -2.817 -1.584 1.458 RESID 70 (Q): 4.376 -0.113 -3.873 -1.493 -2.002 0.522 RESID 71 (T): -5.443 0.051 ----- -3.867 ----- -0.429 RESID 72 (P): ----- -0.013 -2.545 -2.172 -5.024 ----- RESID 73 (N): -0.585 ----- ----- -1.520 ----- -0.321 RESID 74 (E): ----- 0.247 -1.433 -2.224 -2.081 0.169 RESID 75 (E): 0.533 0.040 -3.770 -1.452 -3.795 0.581 RESID 76 (C): -2.940 0.761 -3.078 -4.520 -1.998 0.031 RESID 77 (L): -2.596 0.650 -0.875 -2.905 0.100 -0.653 RESID 78 (F): 1.007 -0.092 -3.024 -1.431 -2.517 1.129 RESID 79 (L): -0.704 -0.032 -3.140 -2.860 -3.918 0.790 RESID 80 (E): -0.599 0.241 -2.432 -3.865 -0.130 -0.001 RESID 81 (R): 5.331 0.001 -2.141 -1.456 5.038 0.327 RESID 82 (L): 1.790 0.002 -2.079 -1.524 -2.385 -0.322 RESID 83 (E): -11.690 0.288 -1.255 -3.658 1.571 -1.498 RESID 84 (E): -4.042 0.066 -1.258 -1.913 -1.163 -0.549 RESID 85 (N): 1.369 -0.063 -2.176 -2.770 -2.542 -0.262 RESID 86 (H): -6.934 -0.267 -3.467 -2.011 -6.791 0.304 RESID 87 (Y): -0.076 0.101 -3.521 -2.460 -0.671 -0.187 RESID 88 (N): 0.606 0.316 -2.221 -2.366 -1.060 1.204 RESID 89 (T): -6.196 0.115 -2.651 -2.957 -1.252 -0.414 RESID 90 (Y): -4.012 0.377 -2.381 -1.627 -1.582 1.168 RESID 91 (I): 0.477 0.480 -2.640 -3.382 -4.178 0.254 RESID 92 (S): -0.833 -0.358 -1.720 -2.788 -1.907 -0.083 RESID 93 (K): 3.896 -0.133 -1.763 -1.290 -1.608 -0.069 RESID 94 (K): 2.740 -0.124 -3.739 -1.900 -2.136 0.603 RESID 95 (H): -3.743 0.133 -0.007 -3.699 -0.866 -0.385 RESID 96 (A): 1.272 -0.302 -0.123 0.249 -3.509 -0.112 RESID 97 (E): -1.036 0.003 -2.956 -2.385 -2.468 0.173 RESID 98 (K): -1.319 -0.146 -1.858 -3.169 -2.436 -0.673 RESID 99 (N): -3.260 -0.760 -4.110 -1.810 -2.167 0.338 RESID 100 (W): -4.941 -0.372 -4.276 -1.207 -0.188 -1.478 RESID 101 (F): 2.901 0.220 -1.860 -2.318 -1.288 -0.173 RESID 102 (V): -0.204 -0.298 -1.191 -1.255 -2.231 0.186 RESID 103 (G): 1.098 ----- -2.704 -0.713 ----- 0.757 RESID 104 (L): -0.764 -0.171 -1.638 -2.269 -2.971 0.380 RESID 105 (K): -3.829 0.076 -0.692 -2.612 ----- 0.385 RESID 106 (K): 2.427 -0.353 -3.347 -1.409 -2.612 0.459 RESID 107 (N): -2.336 0.109 -0.661 -4.261 -3.143 -0.769 RESID 108 (G): 4.026 ----- -3.723 -2.115 ----- -0.148 RESID 109 (S): -1.887 -0.050 -2.356 -1.351 -3.934 -0.313 RESID 110 (C): -0.840 -0.285 -2.530 -0.463 8.582 0.301 RESID 111 (K): 5.381 -0.051 -3.984 -2.684 -2.713 0.010 RESID 112 (R): 3.189 -0.130 -2.602 -1.635 -2.568 0.198 RESID 113 (G): -2.974 ----- -3.330 -1.490 ----- 0.860 RESID 114 (P): ----- 0.231 -3.575 -1.769 ----- ----- RESID 115 (R): -0.309 0.310 -2.161 -5.217 -2.886 -0.159 RESID 116 (T): -0.137 0.785 -1.221 -3.018 -0.159 0.193 RESID 117 (H): -7.260 0.242 -2.324 -1.360 -1.335 -1.068 RESID 118 (Y): 4.193 -0.195 -3.253 -1.148 -8.636 0.590 RESID 119 (G): 7.867 ----- -1.118 -2.604 ----- -0.681 RESID 120 (Q): 0.388 -0.176 0.265 -1.253 -4.019 -0.745 RESID 121 (K): 1.721 -0.292 -5.578 -1.226 -3.069 0.002 RESID 122 (A): -6.708 0.059 -6.684 -2.366 0.482 -0.387 RESID 123 (I): -10.273 0.735 -2.340 -4.574 -2.244 -1.833 RESID 124 (L): 1.055 0.300 -2.187 -3.369 -2.315 -0.292 RESID 125 (F): 2.710 0.216 -1.959 -2.134 -2.597 1.175 RESID 126 (L): 4.594 ----- ----- -3.731 ----- 1.279 RESID 127 (P): ----- 0.738 -1.700 -3.575 -2.862 ----- RESID 128 (L): 2.994 ----- 1.092 -2.235 ----- 1.304 RESID 129 (P): ----- 0.150 -2.335 -2.357 -2.408 ----- DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 121 Average Difference: 0.465 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 133 Average Difference: -0.038 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 2.741 ppm Count: 122 Average Difference: 2.486 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 2.506 ppm Count: 128 Average Difference: 2.272 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 3.526 ppm Count: 104 Average Difference: 1.985 +/- 2.929 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 122 Average Difference: -0.133 +/- 0.709 ppm