For BMRB entry 19288: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.985 -0.365 RESID 10 (H): CA 56.302 56.302 54.793 1.509 RESID 10 (H): CB 30.312 30.312 31.492 -1.180 RESID 11 (M): N 121.464 121.464 124.859 -3.395 RESID 11 (M): HA 4.387 4.387 4.759 -0.372 RESID 11 (M): CA 55.835 55.835 55.343 0.492 RESID 11 (M): CB 32.794 32.794 34.731 -1.937 RESID 11 (M): H 8.178 8.178 8.302 -0.124 RESID 12 (R): N 121.614 121.614 122.009 -0.395 RESID 12 (R): HA 4.244 4.244 4.260 -0.016 RESID 12 (R): CA 55.802 55.802 57.593 -1.791 RESID 12 (R): CB 31.110 31.110 30.572 0.538 RESID 12 (R): H 8.209 8.209 8.477 -0.269 RESID 13 (D): N 119.634 119.634 118.506 1.128 RESID 13 (D): HA 4.667 4.667 4.583 0.084 RESID 13 (D): C 175.723 175.723 173.827 1.896 RESID 13 (D): CA 54.112 54.112 53.573 0.539 RESID 13 (D): CB 42.459 42.459 42.330 0.129 RESID 13 (D): H 7.858 7.858 7.508 0.350 RESID 14 (Y): N 120.932 120.932 119.440 1.492 RESID 14 (Y): HA 4.534 4.534 4.717 -0.183 RESID 14 (Y): C 174.767 174.767 176.259 -1.492 RESID 14 (Y): CA 57.521 57.521 57.748 -0.227 RESID 14 (Y): CB 38.608 38.608 42.399 -3.791 RESID 14 (Y): H 8.676 8.676 8.602 0.074 RESID 15 (I): N 124.585 124.585 122.853 1.732 RESID 15 (I): HA 4.714 4.714 4.507 0.207 RESID 15 (I): C 175.178 175.178 175.412 -0.234 RESID 15 (I): CA 59.647 59.647 61.895 -2.248 RESID 15 (I): CB 39.969 39.969 37.944 2.025 RESID 15 (I): H 8.479 8.479 8.972 -0.493 RESID 16 (C): N 129.411 129.411 113.489 15.922 RESID 16 (C): HA 4.334 4.334 4.901 -0.567 RESID 16 (C): C 174.675 174.675 174.848 -0.173 RESID 16 (C): CA 61.303 61.303 57.924 3.379 RESID 16 (C): CB 30.233 30.233 31.203 -0.970 RESID 16 (C): H 9.141 9.141 7.448 1.693 RESID 17 (E): N 133.830 133.830 121.401 12.429 RESID 17 (E): HA 4.200 4.200 3.892 0.308 RESID 17 (E): C 175.826 175.826 178.063 -2.237 RESID 17 (E): CA 58.616 58.616 57.738 0.878 RESID 17 (E): CB 28.133 28.133 29.138 -1.005 RESID 17 (E): H 10.744 10.744 8.627 2.117 RESID 18 (Y): N 121.850 121.850 122.270 -0.420 RESID 18 (Y): HA 4.316 4.316 4.278 0.038 RESID 18 (Y): C 176.782 176.782 178.329 -1.547 RESID 18 (Y): CA 60.371 60.371 61.922 -1.551 RESID 18 (Y): CB 37.374 37.374 38.148 -0.774 RESID 18 (Y): H 9.190 9.190 8.329 0.861 RESID 19 (C): N 116.138 116.138 118.988 -2.850 RESID 19 (C): HA 5.111 5.111 4.222 0.889 RESID 19 (C): C 176.019 176.019 177.048 -1.029 RESID 19 (C): CA 58.721 58.721 61.831 -3.111 RESID 19 (C): CB 32.573 32.573 27.924 4.649 RESID 19 (C): H 7.999 7.999 7.823 0.176 RESID 20 (A): N 122.058 122.058 122.189 -0.131 RESID 20 (A): HA 4.140 4.140 3.649 0.491 RESID 20 (A): C 177.014 177.014 178.336 -1.322 RESID 20 (A): CA 54.584 54.584 54.829 -0.245 RESID 20 (A): CB 17.127 17.127 18.817 -1.690 RESID 20 (A): H 8.067 8.067 7.604 0.463 RESID 21 (R): N 121.286 121.286 119.676 1.610 RESID 21 (R): HA 4.003 4.003 4.035 -0.032 RESID 21 (R): C 175.133 175.133 178.401 -3.268 RESID 21 (R): CA 58.236 58.236 59.182 -0.946 RESID 21 (R): CB 31.677 31.677 29.363 2.314 RESID 21 (R): H 7.947 7.947 7.785 0.162 RESID 22 (A): N 123.966 123.966 120.881 3.085 RESID 22 (A): HA 5.008 5.008 3.812 1.196 RESID 22 (A): C 175.750 175.750 179.345 -3.595 RESID 22 (A): CA 50.811 50.811 56.375 -5.564 RESID 22 (A): CB 21.928 21.928 18.748 3.180 RESID 22 (A): H 7.968 7.968 7.663 0.305 RESID 23 (F): N 118.728 118.728 119.697 -0.969 RESID 23 (F): HA 4.678 4.678 4.222 0.456 RESID 23 (F): C 173.852 173.852 178.363 -4.511 RESID 23 (F): CA 57.367 57.367 61.349 -3.982 RESID 23 (F): CB 43.458 43.458 39.116 4.342 RESID 23 (F): H 9.004 9.004 7.916 1.088 RESID 24 (K): N 119.176 119.176 118.356 0.820 RESID 24 (K): HA 4.709 4.709 4.299 0.410 RESID 24 (K): C 176.934 176.934 178.436 -1.502 RESID 24 (K): CA 56.482 56.482 58.535 -2.054 RESID 24 (K): CB 33.111 33.111 31.944 1.167 RESID 24 (K): H 9.211 9.211 8.198 1.013 RESID 25 (S): N 110.950 110.950 116.503 -5.553 RESID 25 (S): HA 4.566 4.566 4.312 0.254 RESID 25 (S): C 175.671 175.671 175.366 0.305 RESID 25 (S): CA 55.683 55.683 59.380 -3.697 RESID 25 (S): CB 66.490 66.490 62.787 3.703 RESID 25 (S): H 7.474 7.474 7.482 -0.008 RESID 26 (S): N 119.411 119.411 113.230 6.181 RESID 26 (S): C 176.269 176.269 175.473 0.796 RESID 26 (S): CA 60.616 60.616 59.305 1.311 RESID 26 (S): CB 61.758 61.758 61.118 0.640 RESID 26 (S): H 8.487 8.487 7.440 1.047 RESID 27 (H): HA 4.258 4.258 4.432 -0.174 RESID 27 (H): C 173.658 173.658 176.213 -2.555 RESID 27 (H): CA 59.581 59.581 56.835 2.746 RESID 27 (H): CB 29.913 29.913 28.583 1.330 RESID 28 (N): N 117.126 117.126 115.326 1.800 RESID 28 (N): HA 4.216 4.216 4.543 -0.327 RESID 28 (N): CA 55.547 55.547 54.883 0.664 RESID 28 (N): CB 37.634 37.634 39.239 -1.605 RESID 28 (N): H 7.681 7.681 7.518 0.163 RESID 29 (L): N 121.121 121.121 122.319 -1.198 RESID 29 (L): HA 3.177 3.177 4.089 -0.912 RESID 29 (L): C 176.205 176.205 176.349 -0.144 RESID 29 (L): CA 57.893 57.893 54.268 3.625 RESID 29 (L): H 7.300 7.300 7.577 -0.277 RESID 30 (A): N 122.058 122.058 124.805 -2.747 RESID 30 (A): HA 3.917 3.917 4.268 -0.351 RESID 30 (A): C 178.363 178.363 176.575 1.788 RESID 30 (A): CA 55.487 55.487 51.816 3.671 RESID 30 (A): CB 17.947 17.947 17.519 0.428 RESID 30 (A): H 7.987 7.987 7.939 0.048 RESID 31 (V): N 116.442 116.442 118.840 -2.398 RESID 31 (V): HA 3.556 3.556 4.418 -0.862 RESID 31 (V): C 176.352 176.352 173.600 2.752 RESID 31 (V): CA 65.936 65.936 60.074 5.862 RESID 31 (V): CB 32.281 32.281 31.802 0.479 RESID 31 (V): H 7.636 7.636 7.544 0.092 RESID 32 (H): HA 4.125 4.125 4.508 -0.383 RESID 32 (H): C 180.696 180.696 174.076 6.620 RESID 32 (H): CA 59.377 59.377 55.630 3.747 RESID 32 (H): CB 28.332 28.332 30.068 -1.736 RESID 33 (R): N 115.795 115.795 119.707 -3.912 RESID 33 (R): HA 3.658 3.658 4.488 -0.830 RESID 33 (R): C 178.735 178.735 175.035 3.700 RESID 33 (R): CA 60.012 60.012 56.064 3.948 RESID 33 (R): CB 31.144 31.144 29.714 1.430 RESID 33 (R): H 8.633 8.633 8.323 0.310 RESID 34 (M): N 115.672 115.672 120.662 -4.990 RESID 34 (M): HA 4.211 4.211 5.179 -0.968 RESID 34 (M): C 176.427 176.427 175.290 1.137 RESID 34 (M): CA 57.866 57.866 53.919 3.947 RESID 34 (M): CB 32.221 32.221 37.061 -4.840 RESID 34 (M): H 7.057 7.057 8.446 -1.389 RESID 35 (I): N 116.381 116.381 124.231 -7.850 RESID 35 (I): HA 3.904 3.904 4.538 -0.634 RESID 35 (I): C 177.504 177.504 176.189 1.315 RESID 35 (I): CA 63.402 63.402 60.245 3.157 RESID 35 (I): CB 37.724 37.724 37.728 -0.004 RESID 35 (I): H 7.811 7.811 8.891 -1.080 RESID 36 (H): N 117.423 117.423 128.737 -11.314 RESID 36 (H): HA 4.481 4.481 4.837 -0.356 RESID 36 (H): C 178.413 178.413 174.093 4.320 RESID 36 (H): CA 55.260 55.260 56.513 -1.253 RESID 36 (H): CB 28.066 28.066 28.111 -0.045 RESID 36 (H): H 7.247 7.247 9.013 -1.766 RESID 37 (T): N 110.804 110.804 114.742 -3.938 RESID 37 (T): HA 4.160 4.160 4.409 -0.249 RESID 37 (T): C 177.179 177.179 173.643 3.536 RESID 37 (T): CA 62.791 62.791 62.685 0.105 RESID 37 (T): CB 69.712 69.712 72.106 -2.394 RESID 37 (T): H 7.553 7.553 7.778 -0.225 RESID 38 (G): N 110.842 110.842 109.360 1.482 RESID 38 (G): C 175.821 175.821 174.555 1.266 RESID 38 (G): CA 45.403 45.403 42.739 2.664 RESID 38 (G): H 8.195 8.195 7.523 0.672 RESID 39 (E): N 120.441 120.441 124.297 -3.856 RESID 39 (E): HA 4.238 4.238 4.255 -0.017 RESID 39 (E): C 175.390 175.390 175.658 -0.268 RESID 39 (E): CA 56.572 56.572 58.225 -1.653 RESID 39 (E): H 7.953 7.953 8.834 -0.881 RESID 40 (K): N 123.624 123.624 126.338 -2.714 RESID 40 (K): HA 4.534 4.534 4.594 -0.060 RESID 40 (K): C 174.124 174.124 174.377 -0.253 RESID 40 (K): CA 54.236 54.236 54.954 -0.718 RESID 40 (K): CB 32.769 32.769 35.380 -2.611 RESID 40 (K): H 8.321 8.321 8.009 0.312 RESID 41 (P): HA 4.404 4.404 4.865 -0.461 RESID 41 (P): C 176.103 176.103 175.315 0.788 RESID 41 (P): CA 63.174 63.174 62.125 1.049 RESID 41 (P): CB 32.306 32.306 32.733 -0.427 RESID 42 (L): N 122.177 122.177 128.235 -6.058 RESID 42 (L): HA 4.381 4.381 4.317 0.064 RESID 42 (L): CA 54.626 54.626 53.386 1.240 RESID 42 (L): CB 42.719 42.719 44.229 -1.510 RESID 42 (L): H 8.293 8.293 8.321 -0.028 RESID 43 (Q): N 119.188 119.188 122.708 -3.520 RESID 43 (Q): HA 5.181 5.181 4.186 0.995 RESID 43 (Q): C 176.325 176.325 175.462 0.863 RESID 43 (Q): CA 53.898 53.898 55.899 -2.001 RESID 43 (Q): CB 32.969 32.969 28.043 4.926 RESID 43 (Q): H 8.180 8.180 8.586 -0.406 RESID 44 (C): N 127.346 127.346 119.249 8.097 RESID 44 (C): HA 4.453 4.453 4.697 -0.244 RESID 44 (C): C 175.677 175.677 175.003 0.674 RESID 44 (C): CA 59.437 59.437 58.058 1.379 RESID 44 (C): CB 30.721 30.721 28.718 2.003 RESID 44 (C): H 9.299 9.299 7.332 1.967 RESID 45 (E): N 131.846 131.846 125.291 6.555 RESID 45 (E): HA 4.178 4.178 4.043 0.135 RESID 45 (E): C 174.655 174.655 177.711 -3.056 RESID 45 (E): CA 58.342 58.342 59.789 -1.447 RESID 45 (E): CB 29.819 29.819 29.253 0.566 RESID 45 (E): H 9.602 9.602 9.015 0.587 RESID 46 (I): N 121.898 121.898 119.493 2.405 RESID 46 (I): HA 3.840 3.840 4.120 -0.280 RESID 46 (I): C 177.404 177.404 178.255 -0.851 RESID 46 (I): CA 63.494 63.494 63.846 -0.352 RESID 46 (I): CB 38.461 38.461 36.932 1.528 RESID 46 (I): H 8.973 8.973 8.625 0.348 RESID 47 (C): N 117.274 117.274 118.866 -1.592 RESID 47 (C): HA 5.231 5.231 4.403 0.828 RESID 47 (C): C 176.087 176.087 177.030 -0.943 RESID 47 (C): CA 58.455 58.455 61.788 -3.333 RESID 47 (C): CB 33.590 33.590 27.956 5.634 RESID 47 (C): H 8.432 8.432 7.486 0.946 RESID 48 (G): N 112.655 112.655 110.790 1.865 RESID 48 (G): C 177.177 177.177 176.885 0.292 RESID 48 (G): CA 46.253 46.253 48.566 -2.313 RESID 48 (G): H 8.016 8.016 7.650 0.366 RESID 49 (F): N 125.000 125.000 119.695 5.305 RESID 49 (F): HA 4.272 4.272 4.193 0.079 RESID 49 (F): C 176.313 176.313 178.387 -2.074 RESID 49 (F): CA 59.750 59.750 61.291 -1.541 RESID 49 (F): CB 41.278 41.278 38.479 2.799 RESID 49 (F): H 8.333 8.333 8.819 -0.486 RESID 50 (T): N 118.297 118.297 113.357 4.940 RESID 50 (T): HA 5.150 5.150 4.215 0.935 RESID 50 (T): C 173.480 173.480 176.674 -3.194 RESID 50 (T): CA 59.186 59.186 65.132 -5.947 RESID 50 (T): CB 71.954 71.954 68.676 3.278 RESID 50 (T): H 7.336 7.336 7.697 -0.361 RESID 51 (C): N 115.101 115.101 120.155 -5.054 RESID 51 (C): HA 4.540 4.540 3.870 0.670 RESID 51 (C): C 173.381 173.381 177.604 -4.223 RESID 51 (C): CA 56.305 56.305 62.828 -6.523 RESID 51 (C): CB 30.578 30.578 27.997 2.581 RESID 51 (C): H 8.318 8.318 8.235 0.083 RESID 52 (R): HA 4.566 4.566 4.289 0.277 RESID 52 (R): C 172.494 172.494 177.266 -4.772 RESID 52 (R): CA 56.923 56.923 58.852 -1.929 RESID 52 (R): CB 31.891 31.891 29.594 2.297 RESID 53 (Q): N 115.534 115.534 118.616 -3.082 RESID 53 (Q): HA 4.719 4.719 3.926 0.793 RESID 53 (Q): CA 54.637 54.637 58.598 -3.961 RESID 53 (Q): CB 30.904 30.904 27.953 2.951 RESID 53 (Q): H 7.649 7.649 7.927 -0.278 RESID 54 (K): N 127.065 127.065 117.089 9.976 RESID 54 (K): HA 3.771 3.771 3.957 -0.185 RESID 54 (K): C 176.035 176.035 177.925 -1.890 RESID 54 (K): CA 59.833 59.833 57.931 1.902 RESID 54 (K): CB 32.087 32.087 31.656 0.431 RESID 54 (K): H 9.132 9.132 7.271 1.861 RESID 55 (A): N 120.230 120.230 119.869 0.361 RESID 55 (A): HA 4.135 4.135 4.114 0.021 RESID 55 (A): C 176.728 176.728 178.756 -2.028 RESID 55 (A): CA 55.456 55.456 53.713 1.743 RESID 55 (A): CB 18.224 18.224 19.498 -1.274 RESID 55 (A): H 9.016 9.016 7.184 1.832 RESID 56 (S): N 112.225 112.225 115.245 -3.020 RESID 56 (S): HA 4.509 4.509 4.343 0.166 RESID 56 (S): C 178.309 178.309 175.704 2.605 RESID 56 (S): CA 61.172 61.172 60.556 0.616 RESID 56 (S): CB 62.925 62.925 63.260 -0.335 RESID 56 (S): H 7.097 7.097 8.302 -1.205 RESID 57 (L): N 126.317 126.317 118.342 7.975 RESID 57 (L): HA 4.327 4.327 4.077 0.250 RESID 57 (L): C 180.642 180.642 177.117 3.525 RESID 57 (L): CA 58.038 58.038 57.017 1.021 RESID 57 (L): CB 41.443 41.443 41.929 -0.486 RESID 57 (L): H 7.667 7.667 7.444 0.223 RESID 58 (N): N 118.325 118.325 116.337 1.988 RESID 58 (N): HA 4.364 4.364 5.088 -0.724 RESID 58 (N): C 176.770 176.770 175.681 1.089 RESID 58 (N): CA 56.457 56.457 51.721 4.736 RESID 58 (N): CB 37.852 37.852 38.614 -0.762 RESID 58 (N): H 8.533 8.533 7.705 0.828 RESID 59 (W): N 119.802 119.802 124.982 -5.180 RESID 59 (W): HA 4.349 4.349 4.720 -0.371 RESID 59 (W): C 178.160 178.160 177.224 0.936 RESID 59 (W): CA 60.432 60.432 59.635 0.797 RESID 59 (W): CB 29.304 29.304 29.243 0.061 RESID 59 (W): H 7.914 7.914 8.626 -0.712 RESID 60 (H): N 119.175 119.175 116.888 2.287 RESID 60 (H): HA 3.675 3.675 4.396 -0.721 RESID 60 (H): C 174.721 174.721 175.736 -1.015 RESID 60 (H): CA 60.038 60.038 56.732 3.306 RESID 60 (H): CB 28.143 28.143 28.141 0.002 RESID 60 (H): H 8.131 8.131 8.326 -0.195 RESID 61 (M): N 114.602 114.602 115.452 -0.850 RESID 61 (M): HA 4.127 4.127 4.367 -0.240 RESID 61 (M): C 178.337 178.337 176.409 1.928 RESID 61 (M): CA 57.177 57.177 54.263 2.914 RESID 61 (M): CB 30.085 30.085 31.695 -1.609 RESID 61 (M): H 8.448 8.448 7.658 0.790 RESID 62 (K): N 118.858 118.858 120.603 -1.745 RESID 62 (K): HA 3.998 3.998 3.426 0.572 RESID 62 (K): C 176.716 176.716 176.253 0.463 RESID 62 (K): CA 58.512 58.512 57.471 1.040 RESID 62 (K): CB 31.694 31.694 32.807 -1.113 RESID 62 (K): H 7.285 7.285 7.236 0.049 RESID 63 (K): N 117.683 117.683 117.379 0.304 RESID 63 (K): HA 3.793 3.793 4.393 -0.600 RESID 63 (K): C 179.150 179.150 175.089 4.061 RESID 63 (K): CA 57.827 57.827 55.583 2.244 RESID 63 (K): CB 31.272 31.272 35.557 -4.285 RESID 63 (K): H 7.516 7.516 8.081 -0.565 RESID 64 (H): N 115.200 115.200 120.655 -5.455 RESID 64 (H): HA 4.708 4.708 4.802 -0.094 RESID 64 (H): C 178.727 178.727 173.172 5.555 RESID 64 (H): CA 55.628 55.628 55.267 0.361 RESID 64 (H): CB 28.782 28.782 32.553 -3.771 RESID 64 (H): H 7.155 7.155 8.485 -1.330 RESID 65 (D): N 120.441 120.441 124.090 -3.649 RESID 65 (D): HA 4.503 4.503 4.977 -0.474 RESID 65 (D): C 177.648 177.648 176.757 0.891 RESID 65 (D): CA 55.296 55.296 52.245 3.051 RESID 65 (D): CB 41.122 41.122 42.334 -1.212 RESID 65 (D): H 7.653 7.653 8.717 -1.064 RESID 66 (A): N 123.184 123.184 129.720 -6.536 RESID 66 (A): HA 4.141 4.141 4.119 0.022 RESID 66 (A): C 175.172 175.172 178.112 -2.940 RESID 66 (A): CA 53.693 53.693 54.428 -0.735 RESID 66 (A): CB 19.049 19.049 18.536 0.513 RESID 66 (A): H 8.088 8.088 8.684 -0.596 RESID 67 (D): N 117.608 117.608 119.607 -1.999 RESID 67 (D): HA 4.175 4.175 4.594 -0.419 RESID 67 (D): C 176.687 176.687 176.296 0.391 RESID 67 (D): CA 54.842 54.842 55.170 -0.328 RESID 67 (D): CB 40.957 40.957 41.556 -0.599 RESID 67 (D): H 7.999 7.999 8.374 -0.375 RESID 68 (S): N 114.794 114.794 113.367 1.427 RESID 68 (S): HA 4.145 4.145 4.828 -0.683 RESID 68 (S): C 178.056 178.056 174.456 3.600 RESID 68 (S): CA 59.397 59.397 56.103 3.294 RESID 68 (S): CB 63.682 63.682 65.863 -2.181 RESID 68 (S): H 7.797 7.797 7.940 -0.143 RESID 69 (F): N 120.277 120.277 122.816 -2.539 RESID 69 (F): HA 4.474 4.474 4.455 0.019 RESID 69 (F): C 176.959 176.959 175.470 1.489 RESID 69 (F): CA 58.048 58.048 58.033 0.015 RESID 69 (F): H 7.850 7.850 8.701 -0.851 RESID 70 (Y): N 121.023 121.023 124.081 -3.058 RESID 70 (Y): HA 4.494 4.494 3.854 0.640 RESID 70 (Y): C 174.330 174.330 175.796 -1.466 RESID 70 (Y): CA 56.491 56.491 58.886 -2.395 RESID 70 (Y): CB 37.727 37.727 37.841 -0.114 RESID 70 (Y): H 7.818 7.818 7.675 0.143 RESID 71 (Q): N 119.046 119.046 117.728 1.318 RESID 71 (Q): HA 4.085 4.085 4.072 0.013 RESID 71 (Q): C 175.830 175.830 174.244 1.586 RESID 71 (Q): CA 56.485 56.485 56.333 0.152 RESID 71 (Q): CB 30.291 30.291 26.210 4.081 RESID 71 (Q): H 8.352 8.352 7.563 0.789 RESID 72 (F): N 117.779 117.779 120.042 -2.263 RESID 72 (F): HA 4.850 4.850 4.610 0.240 RESID 72 (F): C 176.323 176.323 176.312 0.011 RESID 72 (F): CA 57.157 57.157 55.664 1.493 RESID 72 (F): CB 41.106 41.106 42.105 -0.999 RESID 72 (F): H 7.901 7.901 7.952 -0.051 RESID 73 (S): N 114.707 114.707 117.913 -3.206 RESID 73 (S): HA 5.469 5.469 4.137 1.332 RESID 73 (S): C 175.151 175.151 174.147 1.004 RESID 73 (S): CA 57.026 57.026 59.626 -2.600 RESID 73 (S): CB 65.963 65.963 63.249 2.713 RESID 73 (S): H 8.744 8.744 8.728 0.016 RESID 74 (C): N 124.143 124.143 117.216 6.927 RESID 74 (C): HA 4.391 4.391 4.715 -0.324 RESID 74 (C): C 174.848 174.848 175.436 -0.588 RESID 74 (C): CA 59.743 59.743 57.657 2.086 RESID 74 (C): CB 30.581 30.581 29.392 1.188 RESID 74 (C): H 9.154 9.154 7.773 1.381 RESID 75 (N): HA 4.501 4.501 4.081 0.420 RESID 75 (N): C 173.664 173.664 177.128 -3.464 RESID 75 (N): CA 55.316 55.316 56.311 -0.995 RESID 75 (N): CB 36.774 36.774 37.977 -1.203 RESID 76 (I): N 123.143 123.143 119.414 3.729 RESID 76 (I): HA 3.908 3.908 3.874 0.034 RESID 76 (I): CA 63.223 63.223 64.854 -1.631 RESID 76 (I): CB 38.269 38.269 37.724 0.545 RESID 76 (I): H 8.921 8.921 8.321 0.600 RESID 77 (C): N 116.298 116.298 118.063 -1.765 RESID 77 (C): HA 5.159 5.159 4.018 1.141 RESID 77 (C): C 174.401 174.401 176.997 -2.596 RESID 77 (C): CA 58.394 58.394 62.122 -3.728 RESID 77 (C): CB 32.743 32.743 26.927 5.816 RESID 77 (C): H 8.243 8.243 7.722 0.521 RESID 78 (G): N 113.607 113.607 111.569 2.038 RESID 78 (G): C 176.862 176.862 176.556 0.306 RESID 78 (G): CA 46.321 46.321 49.259 -2.938 RESID 78 (G): H 8.060 8.060 7.208 0.852 RESID 79 (K): N 123.134 123.134 120.383 2.751 RESID 79 (K): HA 3.950 3.950 3.761 0.189 RESID 79 (K): C 176.484 176.484 177.921 -1.437 RESID 79 (K): CA 58.342 58.342 60.700 -2.358 RESID 79 (K): CB 33.770 33.770 32.053 1.717 RESID 79 (K): H 7.977 7.977 8.254 -0.277 RESID 80 (K): N 121.440 121.440 119.328 2.112 RESID 80 (K): HA 4.884 4.884 3.971 0.913 RESID 80 (K): C 173.961 173.961 178.217 -4.256 RESID 80 (K): CA 55.524 55.524 59.458 -3.933 RESID 80 (K): CB 35.024 35.024 31.361 3.663 RESID 80 (K): H 7.918 7.918 7.687 0.231 RESID 81 (F): N 116.724 116.724 120.172 -3.448 RESID 81 (F): HA 4.598 4.598 4.200 0.398 RESID 81 (F): C 174.541 174.541 177.888 -3.347 RESID 81 (F): CA 57.359 57.359 61.971 -4.612 RESID 81 (F): CB 44.738 44.738 39.355 5.383 RESID 81 (F): H 8.725 8.725 8.148 0.577 RESID 82 (E): N 120.474 120.474 119.655 0.819 RESID 82 (E): HA 4.155 4.155 4.248 -0.093 RESID 82 (E): C 175.832 175.832 178.707 -2.875 RESID 82 (E): CA 57.900 57.900 59.647 -1.747 RESID 82 (E): CB 30.829 30.829 29.932 0.897 RESID 82 (E): H 8.775 8.775 7.812 0.963 RESID 83 (K): N 114.607 114.607 118.566 -3.959 RESID 83 (K): HA 4.607 4.607 4.059 0.548 RESID 83 (K): C 174.585 174.585 178.168 -3.583 RESID 83 (K): CA 54.369 54.369 59.265 -4.896 RESID 83 (K): CB 35.540 35.540 31.913 3.627 RESID 83 (K): H 7.547 7.547 8.142 -0.595 RESID 84 (K): N 124.921 124.921 117.458 7.463 RESID 84 (K): HA 3.073 3.073 4.138 -1.065 RESID 84 (K): C 176.545 176.545 178.249 -1.704 RESID 84 (K): CA 59.680 59.680 58.247 1.433 RESID 84 (K): CB 31.920 31.920 32.805 -0.885 RESID 84 (K): H 8.162 8.162 7.838 0.324 RESID 85 (D): N 116.468 116.468 117.812 -1.344 RESID 85 (D): HA 4.192 4.192 4.450 -0.258 RESID 85 (D): C 176.385 176.385 176.417 -0.032 RESID 85 (D): CA 56.789 56.789 55.792 0.997 RESID 85 (D): CB 39.780 39.780 41.515 -1.735 RESID 85 (D): H 8.682 8.682 7.654 1.028 RESID 86 (S): N 114.601 114.601 117.471 -2.870 RESID 86 (S): HA 4.183 4.183 4.775 -0.592 RESID 86 (S): C 179.169 179.169 172.484 6.685 RESID 86 (S): CA 60.939 60.939 54.793 6.146 RESID 86 (S): CB 62.823 62.823 62.668 0.155 RESID 86 (S): H 7.200 7.200 7.727 -0.527 RESID 87 (V): HA 2.698 2.698 4.045 -1.347 RESID 87 (V): C 178.806 178.806 174.922 3.884 RESID 87 (V): CA 66.028 66.028 62.807 3.221 RESID 87 (V): CB 31.461 31.461 30.952 0.509 RESID 88 (V): N 120.424 120.424 123.837 -3.413 RESID 88 (V): HA 3.485 3.485 4.407 -0.922 RESID 88 (V): C 176.208 176.208 174.704 1.504 RESID 88 (V): CA 66.735 66.735 61.962 4.773 RESID 88 (V): CB 31.948 31.948 32.759 -0.811 RESID 88 (V): H 7.190 7.190 8.052 -0.862 N HA C CA CB H RESID 11 (M): -3.395 -0.372 ----- 0.492 -1.937 -0.124 RESID 12 (R): -0.395 -0.016 ----- -1.791 0.538 -0.269 RESID 13 (D): 1.128 0.084 1.896 0.539 0.129 0.350 RESID 14 (Y): 1.492 -0.183 -1.492 -0.227 -3.791 0.074 RESID 15 (I): 1.732 0.207 -0.234 -2.248 2.025 -0.493 RESID 16 (C): 15.922 -0.567 -0.173 3.379 -0.970 1.693 RESID 17 (E): 12.429 0.308 -2.237 0.878 -1.005 2.117 RESID 18 (Y): -0.420 0.038 -1.547 -1.551 -0.774 0.861 RESID 19 (C): -2.850 0.889 -1.029 -3.111 4.649 0.176 RESID 20 (A): -0.131 0.491 -1.322 -0.245 -1.690 0.463 RESID 21 (R): 1.610 -0.032 -3.268 -0.946 2.314 0.162 RESID 22 (A): 3.085 1.196 -3.595 -5.564 3.180 0.305 RESID 23 (F): -0.969 0.456 -4.511 -3.982 4.342 1.088 RESID 24 (K): 0.820 0.410 -1.502 -2.054 1.167 1.013 RESID 25 (S): -5.553 0.254 0.305 -3.697 3.703 -0.008 RESID 26 (S): 6.181 ----- 0.796 1.311 0.640 1.047 RESID 27 (H): ----- -0.174 -2.555 2.746 1.330 ----- RESID 28 (N): 1.800 -0.327 ----- 0.664 -1.605 0.163 RESID 29 (L): -1.198 -0.912 -0.144 3.625 ----- -0.277 RESID 30 (A): -2.747 -0.351 1.788 3.671 0.428 0.048 RESID 31 (V): -2.398 -0.862 2.752 5.862 0.479 0.092 RESID 32 (H): ----- -0.383 6.620 3.747 -1.736 ----- RESID 33 (R): -3.912 -0.830 3.700 3.948 1.430 0.310 RESID 34 (M): -4.990 -0.968 1.137 3.947 -4.840 -1.389 RESID 35 (I): -7.850 -0.634 1.315 3.157 -0.004 -1.080 RESID 36 (H): -11.314 -0.356 4.320 -1.253 -0.045 -1.766 RESID 37 (T): -3.938 -0.249 3.536 0.105 -2.394 -0.225 RESID 38 (G): 1.482 ----- 1.266 2.664 ----- 0.672 RESID 39 (E): -3.856 -0.017 -0.268 -1.653 ----- -0.881 RESID 40 (K): -2.714 -0.060 -0.253 -0.718 -2.611 0.312 RESID 41 (P): ----- -0.461 0.788 1.049 -0.427 ----- RESID 42 (L): -6.058 0.064 ----- 1.240 -1.510 -0.028 RESID 43 (Q): -3.520 0.995 0.863 -2.001 4.926 -0.406 RESID 44 (C): 8.097 -0.244 0.674 1.379 2.003 1.967 RESID 45 (E): 6.555 0.135 -3.056 -1.447 0.566 0.587 RESID 46 (I): 2.405 -0.280 -0.851 -0.352 1.528 0.348 RESID 47 (C): -1.592 0.828 -0.943 -3.333 5.634 0.946 RESID 48 (G): 1.865 ----- 0.292 -2.313 ----- 0.366 RESID 49 (F): 5.305 0.079 -2.074 -1.541 2.799 -0.486 RESID 50 (T): 4.940 0.935 -3.194 -5.947 3.278 -0.361 RESID 51 (C): -5.054 0.670 -4.223 -6.523 2.581 0.083 RESID 52 (R): ----- 0.277 -4.772 -1.929 2.297 ----- RESID 53 (Q): -3.082 0.793 ----- -3.961 2.951 -0.278 RESID 54 (K): 9.976 -0.185 -1.890 1.902 0.431 1.861 RESID 55 (A): 0.361 0.021 -2.028 1.743 -1.274 1.832 RESID 56 (S): -3.020 0.166 2.605 0.616 -0.335 -1.205 RESID 57 (L): 7.975 0.250 3.525 1.021 -0.486 0.223 RESID 58 (N): 1.988 -0.724 1.089 4.736 -0.762 0.828 RESID 59 (W): -5.180 -0.371 0.936 0.797 0.061 -0.712 RESID 60 (H): 2.287 -0.721 -1.015 3.306 0.002 -0.195 RESID 61 (M): -0.850 -0.240 1.928 2.914 -1.609 0.790 RESID 62 (K): -1.745 0.572 0.463 1.040 -1.113 0.049 RESID 63 (K): 0.304 -0.600 4.061 2.244 -4.285 -0.565 RESID 64 (H): -5.455 -0.094 5.555 0.361 -3.771 -1.330 RESID 65 (D): -3.649 -0.474 0.891 3.051 -1.212 -1.064 RESID 66 (A): -6.536 0.022 -2.940 -0.735 0.513 -0.596 RESID 67 (D): -1.999 -0.419 0.391 -0.328 -0.599 -0.375 RESID 68 (S): 1.427 -0.683 3.600 3.294 -2.181 -0.143 RESID 69 (F): -2.539 0.019 1.489 0.015 ----- -0.851 RESID 70 (Y): -3.058 0.640 -1.466 -2.395 -0.114 0.143 RESID 71 (Q): 1.318 0.013 1.586 0.152 4.081 0.789 RESID 72 (F): -2.263 0.240 0.011 1.493 -0.999 -0.051 RESID 73 (S): -3.206 1.332 1.004 -2.600 2.713 0.016 RESID 74 (C): 6.927 -0.324 -0.588 2.086 1.188 1.381 RESID 75 (N): ----- 0.420 -3.464 -0.995 -1.203 ----- RESID 76 (I): 3.729 0.034 ----- -1.631 0.545 0.600 RESID 77 (C): -1.765 1.141 -2.596 -3.728 5.816 0.521 RESID 78 (G): 2.038 ----- 0.306 -2.938 ----- 0.852 RESID 79 (K): 2.751 0.189 -1.437 -2.358 1.717 -0.277 RESID 80 (K): 2.112 0.913 -4.256 -3.933 3.663 0.231 RESID 81 (F): -3.448 0.398 -3.347 -4.612 5.383 0.577 RESID 82 (E): 0.819 -0.093 -2.875 -1.747 0.897 0.963 RESID 83 (K): -3.959 0.548 -3.583 -4.896 3.627 -0.595 RESID 84 (K): 7.463 -1.065 -1.704 1.433 -0.885 0.324 RESID 85 (D): -1.344 -0.258 -0.032 0.997 -1.735 1.028 RESID 86 (S): -2.870 -0.592 6.685 6.146 0.155 -0.527 RESID 87 (V): ----- -1.347 3.884 3.221 0.509 ----- RESID 88 (V): -3.413 -0.922 1.504 4.773 -0.811 -0.862 DATA CS_STAT_INFO N RMS: 4.693 ppm Count: 72 Average Difference: 0.082 +/- 4.725 ppm DATA CS_STAT_INFO HA RMS: 0.557 ppm Count: 81 Average Difference: 0.021 +/- 0.560 ppm DATA CS_STAT_INFO C RMS: 2.609 ppm Count: 72 Average Difference: 0.040 +/- 2.627 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 79 Average Difference: -0.025 +/- 2.846 ppm DATA CS_STAT_INFO CB RMS: 2.407 ppm Count: 73 Average Difference: -0.498 +/- 2.371 ppm DATA CS_STAT_INFO HN RMS: 0.821 ppm Count: 72 Average Difference: -0.151 +/- 0.812 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.968 -0.348 RESID 10 (H): CA 56.302 56.302 54.778 1.524 RESID 10 (H): CB 30.312 30.312 31.643 -1.331 RESID 11 (M): N 121.464 121.464 123.757 -2.293 RESID 11 (M): HA 4.387 4.387 4.537 -0.150 RESID 11 (M): CA 55.835 55.835 55.785 0.050 RESID 11 (M): CB 32.794 32.794 33.429 -0.635 RESID 11 (M): H 8.178 8.178 8.139 0.039 RESID 12 (R): N 121.614 121.614 119.837 1.777 RESID 12 (R): HA 4.244 4.244 4.624 -0.380 RESID 12 (R): CA 55.802 55.802 56.121 -0.319 RESID 12 (R): CB 31.110 31.110 31.251 -0.141 RESID 12 (R): H 8.209 8.209 8.681 -0.472 RESID 13 (D): N 119.634 119.634 118.682 0.952 RESID 13 (D): HA 4.667 4.667 4.740 -0.073 RESID 13 (D): C 175.723 175.723 173.918 1.805 RESID 13 (D): CA 54.112 54.112 53.767 0.345 RESID 13 (D): CB 42.459 42.459 42.289 0.170 RESID 13 (D): H 7.858 7.858 7.465 0.393 RESID 14 (Y): N 120.932 120.932 120.282 0.650 RESID 14 (Y): HA 4.534 4.534 4.767 -0.233 RESID 14 (Y): C 174.767 174.767 176.165 -1.398 RESID 14 (Y): CA 57.521 57.521 57.105 0.416 RESID 14 (Y): CB 38.608 38.608 42.091 -3.483 RESID 14 (Y): H 8.676 8.676 8.575 0.101 RESID 15 (I): N 124.585 124.585 123.185 1.400 RESID 15 (I): HA 4.714 4.714 4.193 0.521 RESID 15 (I): C 175.178 175.178 175.061 0.117 RESID 15 (I): CA 59.647 59.647 62.314 -2.667 RESID 15 (I): CB 39.969 39.969 38.152 1.817 RESID 15 (I): H 8.479 8.479 8.650 -0.171 RESID 16 (C): N 129.411 129.411 115.397 14.014 RESID 16 (C): HA 4.334 4.334 4.674 -0.340 RESID 16 (C): C 174.675 174.675 175.342 -0.667 RESID 16 (C): CA 61.303 61.303 56.978 4.325 RESID 16 (C): CB 30.233 30.233 29.594 0.639 RESID 16 (C): H 9.141 9.141 7.642 1.499 RESID 17 (E): N 133.830 133.830 127.658 6.172 RESID 17 (E): HA 4.200 4.200 4.193 0.007 RESID 17 (E): C 175.826 175.826 177.762 -1.936 RESID 17 (E): CA 58.616 58.616 59.092 -0.476 RESID 17 (E): CB 28.133 28.133 29.698 -1.565 RESID 17 (E): H 10.744 10.744 9.135 1.609 RESID 18 (Y): N 121.850 121.850 121.749 0.101 RESID 18 (Y): HA 4.316 4.316 4.237 0.079 RESID 18 (Y): C 176.782 176.782 177.726 -0.944 RESID 18 (Y): CA 60.371 60.371 61.869 -1.498 RESID 18 (Y): CB 37.374 37.374 38.407 -1.033 RESID 18 (Y): H 9.190 9.190 7.836 1.354 RESID 19 (C): N 116.138 116.138 118.095 -1.957 RESID 19 (C): HA 5.111 5.111 4.274 0.837 RESID 19 (C): C 176.019 176.019 176.895 -0.876 RESID 19 (C): CA 58.721 58.721 61.285 -2.564 RESID 19 (C): CB 32.573 32.573 27.442 5.131 RESID 19 (C): H 7.999 7.999 7.938 0.061 RESID 20 (A): N 122.058 122.058 122.057 0.001 RESID 20 (A): HA 4.140 4.140 3.323 0.817 RESID 20 (A): C 177.014 177.014 178.466 -1.452 RESID 20 (A): CA 54.584 54.584 54.900 -0.316 RESID 20 (A): CB 17.127 17.127 18.426 -1.299 RESID 20 (A): H 8.067 8.067 7.174 0.893 RESID 21 (R): N 121.286 121.286 119.624 1.662 RESID 21 (R): HA 4.003 4.003 3.978 0.025 RESID 21 (R): C 175.133 175.133 178.129 -2.996 RESID 21 (R): CA 58.236 58.236 59.166 -0.930 RESID 21 (R): CB 31.677 31.677 29.348 2.329 RESID 21 (R): H 7.947 7.947 7.732 0.215 RESID 22 (A): N 123.966 123.966 119.998 3.968 RESID 22 (A): HA 5.008 5.008 3.904 1.104 RESID 22 (A): C 175.750 175.750 179.384 -3.634 RESID 22 (A): CA 50.811 50.811 55.820 -5.009 RESID 22 (A): CB 21.928 21.928 18.316 3.612 RESID 22 (A): H 7.968 7.968 7.410 0.558 RESID 23 (F): N 118.728 118.728 120.561 -1.833 RESID 23 (F): HA 4.678 4.678 4.082 0.596 RESID 23 (F): C 173.852 173.852 177.670 -3.818 RESID 23 (F): CA 57.367 57.367 62.172 -4.805 RESID 23 (F): CB 43.458 43.458 39.379 4.079 RESID 23 (F): H 9.004 9.004 8.061 0.943 RESID 24 (K): N 119.176 119.176 116.670 2.506 RESID 24 (K): HA 4.709 4.709 4.355 0.354 RESID 24 (K): C 176.934 176.934 178.295 -1.361 RESID 24 (K): CA 56.482 56.482 58.738 -2.256 RESID 24 (K): CB 33.111 33.111 32.040 1.071 RESID 24 (K): H 9.211 9.211 8.402 0.809 RESID 25 (S): N 110.950 110.950 116.645 -5.695 RESID 25 (S): HA 4.566 4.566 4.356 0.210 RESID 25 (S): C 175.671 175.671 176.553 -0.882 RESID 25 (S): CA 55.683 55.683 61.151 -5.468 RESID 25 (S): CB 66.490 66.490 63.883 2.607 RESID 25 (S): H 7.474 7.474 7.460 0.014 RESID 26 (S): N 119.411 119.411 114.033 5.378 RESID 26 (S): C 176.269 176.269 176.572 -0.303 RESID 26 (S): CA 60.616 60.616 60.853 -0.237 RESID 26 (S): CB 61.758 61.758 61.004 0.754 RESID 26 (S): H 8.487 8.487 8.080 0.407 RESID 27 (H): HA 4.258 4.258 4.354 -0.096 RESID 27 (H): C 173.658 173.658 176.732 -3.074 RESID 27 (H): CA 59.581 59.581 58.270 1.311 RESID 27 (H): CB 29.913 29.913 29.551 0.362 RESID 28 (N): N 117.126 117.126 115.146 1.980 RESID 28 (N): HA 4.216 4.216 4.637 -0.421 RESID 28 (N): CA 55.547 55.547 53.853 1.694 RESID 28 (N): CB 37.634 37.634 37.635 -0.000 RESID 28 (N): H 7.681 7.681 7.673 0.008 RESID 29 (L): N 121.121 121.121 124.102 -2.981 RESID 29 (L): HA 3.177 3.177 4.199 -1.022 RESID 29 (L): C 176.205 176.205 176.666 -0.461 RESID 29 (L): CA 57.893 57.893 54.492 3.401 RESID 29 (L): H 7.300 7.300 7.835 -0.535 RESID 30 (A): N 122.058 122.058 124.296 -2.238 RESID 30 (A): HA 3.917 3.917 4.184 -0.267 RESID 30 (A): C 178.363 178.363 177.071 1.292 RESID 30 (A): CA 55.487 55.487 51.957 3.530 RESID 30 (A): CB 17.947 17.947 16.900 1.047 RESID 30 (A): H 7.987 7.987 7.489 0.498 RESID 31 (V): N 116.442 116.442 123.682 -7.240 RESID 31 (V): HA 3.556 3.556 4.033 -0.477 RESID 31 (V): C 176.352 176.352 174.764 1.588 RESID 31 (V): CA 65.936 65.936 61.627 4.309 RESID 31 (V): CB 32.281 32.281 30.689 1.592 RESID 31 (V): H 7.636 7.636 7.504 0.132 RESID 32 (H): HA 4.125 4.125 4.414 -0.289 RESID 32 (H): C 180.696 180.696 174.236 6.460 RESID 32 (H): CA 59.377 59.377 55.699 3.679 RESID 32 (H): CB 28.332 28.332 30.185 -1.853 RESID 33 (R): N 115.795 115.795 120.204 -4.409 RESID 33 (R): HA 3.658 3.658 4.365 -0.707 RESID 33 (R): C 178.735 178.735 175.487 3.248 RESID 33 (R): CA 60.012 60.012 56.566 3.446 RESID 33 (R): CB 31.144 31.144 28.647 2.497 RESID 33 (R): H 8.633 8.633 8.103 0.530 RESID 34 (M): N 115.672 115.672 122.232 -6.560 RESID 34 (M): HA 4.211 4.211 4.989 -0.778 RESID 34 (M): C 176.427 176.427 175.427 1.000 RESID 34 (M): CA 57.866 57.866 53.596 4.270 RESID 34 (M): CB 32.221 32.221 34.261 -2.040 RESID 34 (M): H 7.057 7.057 8.160 -1.103 RESID 35 (I): N 116.381 116.381 128.156 -11.775 RESID 35 (I): HA 3.904 3.904 4.217 -0.313 RESID 35 (I): C 177.504 177.504 176.308 1.196 RESID 35 (I): CA 63.402 63.402 61.357 2.045 RESID 35 (I): CB 37.724 37.724 37.397 0.327 RESID 35 (I): H 7.811 7.811 9.038 -1.227 RESID 36 (H): N 117.423 117.423 129.027 -11.604 RESID 36 (H): HA 4.481 4.481 4.677 -0.196 RESID 36 (H): C 178.413 178.413 174.001 4.412 RESID 36 (H): CA 55.260 55.260 56.216 -0.956 RESID 36 (H): CB 28.066 28.066 27.861 0.205 RESID 36 (H): H 7.247 7.247 8.640 -1.393 RESID 37 (T): N 110.804 110.804 114.637 -3.833 RESID 37 (T): HA 4.160 4.160 4.495 -0.335 RESID 37 (T): C 177.179 177.179 174.822 2.357 RESID 37 (T): CA 62.791 62.791 62.552 0.239 RESID 37 (T): CB 69.712 69.712 71.224 -1.512 RESID 37 (T): H 7.553 7.553 7.955 -0.402 RESID 38 (G): N 110.842 110.842 108.589 2.253 RESID 38 (G): C 175.821 175.821 174.321 1.500 RESID 38 (G): CA 45.403 45.403 43.720 1.683 RESID 38 (G): H 8.195 8.195 8.211 -0.016 RESID 39 (E): N 120.441 120.441 120.032 0.409 RESID 39 (E): HA 4.238 4.238 4.624 -0.386 RESID 39 (E): C 175.390 175.390 174.343 1.047 RESID 39 (E): CA 56.572 56.572 56.562 0.010 RESID 39 (E): H 7.953 7.953 8.459 -0.506 RESID 40 (K): N 123.624 123.624 124.118 -0.494 RESID 40 (K): HA 4.534 4.534 4.636 -0.102 RESID 40 (K): C 174.124 174.124 173.939 0.185 RESID 40 (K): CA 54.236 54.236 55.498 -1.262 RESID 40 (K): CB 32.769 32.769 35.948 -3.179 RESID 40 (K): H 8.321 8.321 8.005 0.316 RESID 41 (P): HA 4.404 4.404 4.750 -0.346 RESID 41 (P): C 176.103 176.103 175.391 0.712 RESID 41 (P): CA 63.174 63.174 62.113 1.061 RESID 41 (P): CB 32.306 32.306 33.219 -0.913 RESID 42 (L): N 122.177 122.177 125.416 -3.239 RESID 42 (L): HA 4.381 4.381 4.572 -0.191 RESID 42 (L): CA 54.626 54.626 52.613 2.013 RESID 42 (L): CB 42.719 42.719 45.442 -2.723 RESID 42 (L): H 8.293 8.293 8.899 -0.606 RESID 43 (Q): N 119.188 119.188 118.669 0.519 RESID 43 (Q): HA 5.181 5.181 4.392 0.789 RESID 43 (Q): C 176.325 176.325 174.997 1.328 RESID 43 (Q): CA 53.898 53.898 55.833 -1.935 RESID 43 (Q): CB 32.969 32.969 30.415 2.554 RESID 43 (Q): H 8.180 8.180 8.608 -0.428 RESID 44 (C): N 127.346 127.346 119.854 7.492 RESID 44 (C): HA 4.453 4.453 4.548 -0.095 RESID 44 (C): C 175.677 175.677 175.311 0.366 RESID 44 (C): CA 59.437 59.437 58.782 0.655 RESID 44 (C): CB 30.721 30.721 28.336 2.385 RESID 44 (C): H 9.299 9.299 8.225 1.074 RESID 45 (E): N 131.846 131.846 125.205 6.641 RESID 45 (E): HA 4.178 4.178 4.005 0.173 RESID 45 (E): C 174.655 174.655 178.623 -3.968 RESID 45 (E): CA 58.342 58.342 59.542 -1.200 RESID 45 (E): CB 29.819 29.819 28.855 0.964 RESID 45 (E): H 9.602 9.602 9.214 0.388 RESID 46 (I): N 121.898 121.898 118.699 3.199 RESID 46 (I): HA 3.840 3.840 4.059 -0.219 RESID 46 (I): C 177.404 177.404 178.167 -0.763 RESID 46 (I): CA 63.494 63.494 64.407 -0.913 RESID 46 (I): CB 38.461 38.461 36.870 1.591 RESID 46 (I): H 8.973 8.973 8.546 0.427 RESID 47 (C): N 117.274 117.274 117.597 -0.323 RESID 47 (C): HA 5.231 5.231 4.366 0.865 RESID 47 (C): C 176.087 176.087 176.997 -0.910 RESID 47 (C): CA 58.455 58.455 62.298 -3.843 RESID 47 (C): CB 33.590 33.590 27.542 6.048 RESID 47 (C): H 8.432 8.432 7.689 0.743 RESID 48 (G): N 112.655 112.655 110.968 1.687 RESID 48 (G): C 177.177 177.177 177.201 -0.024 RESID 48 (G): CA 46.253 46.253 47.888 -1.635 RESID 48 (G): H 8.016 8.016 7.773 0.243 RESID 49 (F): N 125.000 125.000 120.926 4.074 RESID 49 (F): HA 4.272 4.272 4.172 0.100 RESID 49 (F): C 176.313 176.313 178.123 -1.810 RESID 49 (F): CA 59.750 59.750 61.379 -1.629 RESID 49 (F): CB 41.278 41.278 38.471 2.807 RESID 49 (F): H 8.333 8.333 8.408 -0.075 RESID 50 (T): N 118.297 118.297 113.056 5.241 RESID 50 (T): HA 5.150 5.150 4.082 1.068 RESID 50 (T): C 173.480 173.480 176.683 -3.203 RESID 50 (T): CA 59.186 59.186 65.554 -6.368 RESID 50 (T): CB 71.954 71.954 68.519 3.435 RESID 50 (T): H 7.336 7.336 7.718 -0.382 RESID 51 (C): N 115.101 115.101 120.107 -5.006 RESID 51 (C): HA 4.540 4.540 3.831 0.709 RESID 51 (C): C 173.381 173.381 176.808 -3.427 RESID 51 (C): CA 56.305 56.305 62.762 -6.457 RESID 51 (C): CB 30.578 30.578 27.755 2.823 RESID 51 (C): H 8.318 8.318 7.992 0.326 RESID 52 (R): HA 4.566 4.566 4.328 0.238 RESID 52 (R): C 172.494 172.494 178.172 -5.678 RESID 52 (R): CA 56.923 56.923 59.310 -2.387 RESID 52 (R): CB 31.891 31.891 30.687 1.204 RESID 53 (Q): N 115.534 115.534 119.622 -4.088 RESID 53 (Q): HA 4.719 4.719 4.202 0.516 RESID 53 (Q): CA 54.637 54.637 58.386 -3.749 RESID 53 (Q): CB 30.904 30.904 28.067 2.837 RESID 53 (Q): H 7.649 7.649 7.551 0.098 RESID 54 (K): N 127.065 127.065 118.110 8.955 RESID 54 (K): HA 3.771 3.771 4.034 -0.263 RESID 54 (K): C 176.035 176.035 178.304 -2.269 RESID 54 (K): CA 59.833 59.833 58.210 1.623 RESID 54 (K): CB 32.087 32.087 31.843 0.244 RESID 54 (K): H 9.132 9.132 7.512 1.620 RESID 55 (A): N 120.230 120.230 119.408 0.822 RESID 55 (A): HA 4.135 4.135 4.796 -0.661 RESID 55 (A): C 176.728 176.728 177.303 -0.575 RESID 55 (A): CA 55.456 55.456 51.438 4.018 RESID 55 (A): CB 18.224 18.224 18.025 0.199 RESID 55 (A): H 9.016 9.016 7.294 1.722 RESID 56 (S): N 112.225 112.225 114.657 -2.432 RESID 56 (S): HA 4.509 4.509 4.372 0.137 RESID 56 (S): C 178.309 178.309 175.471 2.838 RESID 56 (S): CA 61.172 61.172 62.028 -0.856 RESID 56 (S): CB 62.925 62.925 63.298 -0.373 RESID 56 (S): H 7.097 7.097 7.459 -0.362 RESID 57 (L): N 126.317 126.317 118.918 7.399 RESID 57 (L): HA 4.327 4.327 4.616 -0.289 RESID 57 (L): C 180.642 180.642 177.903 2.739 RESID 57 (L): CA 58.038 58.038 56.679 1.359 RESID 57 (L): CB 41.443 41.443 42.339 -0.896 RESID 57 (L): H 7.667 7.667 7.741 -0.074 RESID 58 (N): N 118.325 118.325 115.990 2.335 RESID 58 (N): HA 4.364 4.364 5.079 -0.715 RESID 58 (N): C 176.770 176.770 176.937 -0.167 RESID 58 (N): CA 56.457 56.457 55.264 1.192 RESID 58 (N): CB 37.852 37.852 38.559 -0.707 RESID 58 (N): H 8.533 8.533 8.700 -0.167 RESID 59 (W): N 119.802 119.802 122.560 -2.758 RESID 59 (W): HA 4.349 4.349 4.369 -0.020 RESID 59 (W): C 178.160 178.160 178.077 0.083 RESID 59 (W): CA 60.432 60.432 60.184 0.248 RESID 59 (W): CB 29.304 29.304 28.881 0.423 RESID 59 (W): H 7.914 7.914 8.388 -0.474 RESID 60 (H): N 119.175 119.175 116.847 2.328 RESID 60 (H): HA 3.675 3.675 4.129 -0.454 RESID 60 (H): C 174.721 174.721 176.237 -1.516 RESID 60 (H): CA 60.038 60.038 58.708 1.330 RESID 60 (H): CB 28.143 28.143 29.077 -0.934 RESID 60 (H): H 8.131 8.131 7.849 0.282 RESID 61 (M): N 114.602 114.602 114.007 0.595 RESID 61 (M): HA 4.127 4.127 4.499 -0.372 RESID 61 (M): C 178.337 178.337 176.731 1.606 RESID 61 (M): CA 57.177 57.177 55.633 1.544 RESID 61 (M): CB 30.085 30.085 31.901 -1.816 RESID 61 (M): H 8.448 8.448 7.601 0.847 RESID 62 (K): N 118.858 118.858 120.307 -1.449 RESID 62 (K): HA 3.998 3.998 4.101 -0.103 RESID 62 (K): C 176.716 176.716 176.580 0.136 RESID 62 (K): CA 58.512 58.512 57.116 1.396 RESID 62 (K): CB 31.694 31.694 33.261 -1.567 RESID 62 (K): H 7.285 7.285 7.417 -0.132 RESID 63 (K): N 117.683 117.683 119.563 -1.880 RESID 63 (K): HA 3.793 3.793 4.468 -0.675 RESID 63 (K): C 179.150 179.150 175.143 4.007 RESID 63 (K): CA 57.827 57.827 55.534 2.293 RESID 63 (K): CB 31.272 31.272 34.604 -3.332 RESID 63 (K): H 7.516 7.516 7.828 -0.312 RESID 64 (H): N 115.200 115.200 120.748 -5.548 RESID 64 (H): HA 4.708 4.708 4.807 -0.099 RESID 64 (H): C 178.727 178.727 173.267 5.460 RESID 64 (H): CA 55.628 55.628 54.687 0.941 RESID 64 (H): CB 28.782 28.782 32.698 -3.916 RESID 64 (H): H 7.155 7.155 8.529 -1.374 RESID 65 (D): N 120.441 120.441 121.813 -1.372 RESID 65 (D): HA 4.503 4.503 4.904 -0.401 RESID 65 (D): C 177.648 177.648 176.531 1.117 RESID 65 (D): CA 55.296 55.296 53.275 2.021 RESID 65 (D): CB 41.122 41.122 42.689 -1.567 RESID 65 (D): H 7.653 7.653 8.579 -0.926 RESID 66 (A): N 123.184 123.184 129.152 -5.968 RESID 66 (A): HA 4.141 4.141 4.169 -0.028 RESID 66 (A): C 175.172 175.172 178.879 -3.707 RESID 66 (A): CA 53.693 53.693 54.535 -0.842 RESID 66 (A): CB 19.049 19.049 18.988 0.061 RESID 66 (A): H 8.088 8.088 8.751 -0.663 RESID 67 (D): N 117.608 117.608 118.287 -0.679 RESID 67 (D): HA 4.175 4.175 4.471 -0.296 RESID 67 (D): C 176.687 176.687 176.508 0.179 RESID 67 (D): CA 54.842 54.842 54.723 0.119 RESID 67 (D): CB 40.957 40.957 41.161 -0.204 RESID 67 (D): H 7.999 7.999 8.174 -0.175 RESID 68 (S): N 114.794 114.794 113.491 1.303 RESID 68 (S): HA 4.145 4.145 4.712 -0.567 RESID 68 (S): C 178.056 178.056 174.513 3.543 RESID 68 (S): CA 59.397 59.397 56.184 3.213 RESID 68 (S): CB 63.682 63.682 64.539 -0.857 RESID 68 (S): H 7.797 7.797 7.720 0.077 RESID 69 (F): N 120.277 120.277 121.490 -1.213 RESID 69 (F): HA 4.474 4.474 4.623 -0.149 RESID 69 (F): C 176.959 176.959 174.659 2.300 RESID 69 (F): CA 58.048 58.048 57.264 0.784 RESID 69 (F): H 7.850 7.850 8.398 -0.548 RESID 70 (Y): N 121.023 121.023 119.579 1.444 RESID 70 (Y): HA 4.494 4.494 4.046 0.448 RESID 70 (Y): C 174.330 174.330 174.911 -0.581 RESID 70 (Y): CA 56.491 56.491 57.345 -0.854 RESID 70 (Y): CB 37.727 37.727 39.558 -1.831 RESID 70 (Y): H 7.818 7.818 8.026 -0.208 RESID 71 (Q): N 119.046 119.046 117.553 1.493 RESID 71 (Q): HA 4.085 4.085 4.027 0.058 RESID 71 (Q): C 175.830 175.830 174.001 1.829 RESID 71 (Q): CA 56.485 56.485 56.165 0.320 RESID 71 (Q): CB 30.291 30.291 25.458 4.833 RESID 71 (Q): H 8.352 8.352 7.705 0.647 RESID 72 (F): N 117.779 117.779 117.229 0.550 RESID 72 (F): HA 4.850 4.850 4.764 0.086 RESID 72 (F): C 176.323 176.323 176.395 -0.072 RESID 72 (F): CA 57.157 57.157 55.797 1.359 RESID 72 (F): CB 41.106 41.106 42.165 -1.059 RESID 72 (F): H 7.901 7.901 7.383 0.518 RESID 73 (S): N 114.707 114.707 117.453 -2.746 RESID 73 (S): HA 5.469 5.469 4.401 1.068 RESID 73 (S): C 175.151 175.151 174.225 0.926 RESID 73 (S): CA 57.026 57.026 60.838 -3.812 RESID 73 (S): CB 65.963 65.963 63.631 2.332 RESID 73 (S): H 8.744 8.744 8.843 -0.099 RESID 74 (C): N 124.143 124.143 115.180 8.963 RESID 74 (C): HA 4.391 4.391 4.679 -0.288 RESID 74 (C): C 174.848 174.848 175.225 -0.377 RESID 74 (C): CA 59.743 59.743 57.829 1.914 RESID 74 (C): CB 30.581 30.581 29.216 1.365 RESID 74 (C): H 9.154 9.154 7.936 1.218 RESID 75 (N): HA 4.501 4.501 3.963 0.538 RESID 75 (N): C 173.664 173.664 177.123 -3.459 RESID 75 (N): CA 55.316 55.316 56.383 -1.067 RESID 75 (N): CB 36.774 36.774 38.075 -1.301 RESID 76 (I): N 123.143 123.143 118.481 4.662 RESID 76 (I): HA 3.908 3.908 3.873 0.035 RESID 76 (I): CA 63.223 63.223 64.602 -1.379 RESID 76 (I): CB 38.269 38.269 37.713 0.556 RESID 76 (I): H 8.921 8.921 8.316 0.605 RESID 77 (C): N 116.298 116.298 118.291 -1.993 RESID 77 (C): HA 5.159 5.159 3.885 1.274 RESID 77 (C): C 174.401 174.401 176.740 -2.339 RESID 77 (C): CA 58.394 58.394 61.901 -3.507 RESID 77 (C): CB 32.743 32.743 26.869 5.873 RESID 77 (C): H 8.243 8.243 7.383 0.860 RESID 78 (G): N 113.607 113.607 111.224 2.383 RESID 78 (G): C 176.862 176.862 176.267 0.595 RESID 78 (G): CA 46.321 46.321 49.084 -2.763 RESID 78 (G): H 8.060 8.060 7.055 1.005 RESID 79 (K): N 123.134 123.134 119.903 3.231 RESID 79 (K): HA 3.950 3.950 3.824 0.126 RESID 79 (K): C 176.484 176.484 178.284 -1.800 RESID 79 (K): CA 58.342 58.342 59.873 -1.531 RESID 79 (K): CB 33.770 33.770 30.979 2.791 RESID 79 (K): H 7.977 7.977 8.117 -0.140 RESID 80 (K): N 121.440 121.440 119.521 1.919 RESID 80 (K): HA 4.884 4.884 3.976 0.908 RESID 80 (K): C 173.961 173.961 178.427 -4.466 RESID 80 (K): CA 55.524 55.524 59.227 -3.703 RESID 80 (K): CB 35.024 35.024 31.597 3.427 RESID 80 (K): H 7.918 7.918 7.540 0.378 RESID 81 (F): N 116.724 116.724 119.969 -3.245 RESID 81 (F): HA 4.598 4.598 4.278 0.320 RESID 81 (F): C 174.541 174.541 177.897 -3.356 RESID 81 (F): CA 57.359 57.359 61.823 -4.464 RESID 81 (F): CB 44.738 44.738 39.214 5.524 RESID 81 (F): H 8.725 8.725 7.960 0.765 RESID 82 (E): N 120.474 120.474 119.984 0.490 RESID 82 (E): HA 4.155 4.155 4.230 -0.075 RESID 82 (E): C 175.832 175.832 178.922 -3.090 RESID 82 (E): CA 57.900 57.900 59.441 -1.541 RESID 82 (E): CB 30.829 30.829 29.640 1.189 RESID 82 (E): H 8.775 8.775 8.124 0.651 RESID 83 (K): N 114.607 114.607 117.456 -2.849 RESID 83 (K): HA 4.607 4.607 4.131 0.476 RESID 83 (K): C 174.585 174.585 177.306 -2.721 RESID 83 (K): CA 54.369 54.369 59.017 -4.648 RESID 83 (K): CB 35.540 35.540 32.135 3.405 RESID 83 (K): H 7.547 7.547 7.822 -0.275 RESID 84 (K): N 124.921 124.921 116.376 8.545 RESID 84 (K): HA 3.073 3.073 4.321 -1.248 RESID 84 (K): C 176.545 176.545 178.368 -1.823 RESID 84 (K): CA 59.680 59.680 57.881 1.799 RESID 84 (K): CB 31.920 31.920 33.011 -1.091 RESID 84 (K): H 8.162 8.162 7.538 0.624 RESID 85 (D): N 116.468 116.468 118.548 -2.080 RESID 85 (D): HA 4.192 4.192 4.413 -0.221 RESID 85 (D): C 176.385 176.385 175.853 0.532 RESID 85 (D): CA 56.789 56.789 55.681 1.108 RESID 85 (D): CB 39.780 39.780 41.442 -1.662 RESID 85 (D): H 8.682 8.682 8.153 0.529 RESID 86 (S): N 114.601 114.601 117.460 -2.859 RESID 86 (S): HA 4.183 4.183 4.803 -0.620 RESID 86 (S): C 179.169 179.169 172.508 6.661 RESID 86 (S): CA 60.939 60.939 54.996 5.943 RESID 86 (S): CB 62.823 62.823 63.685 -0.862 RESID 86 (S): H 7.200 7.200 7.746 -0.546 RESID 87 (V): HA 2.698 2.698 4.233 -1.535 RESID 87 (V): C 178.806 178.806 175.138 3.668 RESID 87 (V): CA 66.028 66.028 61.927 4.101 RESID 87 (V): CB 31.461 31.461 30.224 1.237 RESID 88 (V): N 120.424 120.424 122.502 -2.078 RESID 88 (V): HA 3.485 3.485 4.139 -0.654 RESID 88 (V): C 176.208 176.208 174.908 1.300 RESID 88 (V): CA 66.735 66.735 62.308 4.427 RESID 88 (V): CB 31.948 31.948 31.199 0.749 RESID 88 (V): H 7.190 7.190 8.062 -0.872 N HA C CA CB H RESID 11 (M): -2.293 -0.150 ----- 0.050 -0.635 0.039 RESID 12 (R): 1.777 -0.380 ----- -0.319 -0.141 -0.472 RESID 13 (D): 0.952 -0.073 1.805 0.345 0.170 0.393 RESID 14 (Y): 0.650 -0.233 -1.398 0.416 -3.483 0.101 RESID 15 (I): 1.400 0.521 0.117 -2.667 1.817 -0.171 RESID 16 (C): 14.014 -0.340 -0.667 4.325 0.639 1.499 RESID 17 (E): 6.172 0.007 -1.936 -0.476 -1.565 1.609 RESID 18 (Y): 0.101 0.079 -0.944 -1.498 -1.033 1.354 RESID 19 (C): -1.957 0.837 -0.876 -2.564 5.131 0.061 RESID 20 (A): 0.001 0.817 -1.452 -0.316 -1.299 0.893 RESID 21 (R): 1.662 0.025 -2.996 -0.930 2.329 0.215 RESID 22 (A): 3.968 1.104 -3.634 -5.009 3.612 0.558 RESID 23 (F): -1.833 0.596 -3.818 -4.805 4.079 0.943 RESID 24 (K): 2.506 0.354 -1.361 -2.256 1.071 0.809 RESID 25 (S): -5.695 0.210 -0.882 -5.468 2.607 0.014 RESID 26 (S): 5.378 ----- -0.303 -0.237 0.754 0.407 RESID 27 (H): ----- -0.096 -3.074 1.311 0.362 ----- RESID 28 (N): 1.980 -0.421 ----- 1.694 -0.000 0.008 RESID 29 (L): -2.981 -1.022 -0.461 3.401 ----- -0.535 RESID 30 (A): -2.238 -0.267 1.292 3.530 1.047 0.498 RESID 31 (V): -7.240 -0.477 1.588 4.309 1.592 0.132 RESID 32 (H): ----- -0.289 6.460 3.679 -1.853 ----- RESID 33 (R): -4.409 -0.707 3.248 3.446 2.497 0.530 RESID 34 (M): -6.560 -0.778 1.000 4.270 -2.040 -1.103 RESID 35 (I): -11.775 -0.313 1.196 2.045 0.327 -1.227 RESID 36 (H): -11.604 -0.196 4.412 -0.956 0.205 -1.393 RESID 37 (T): -3.833 -0.335 2.357 0.239 -1.512 -0.402 RESID 38 (G): 2.253 ----- 1.500 1.683 ----- -0.016 RESID 39 (E): 0.409 -0.386 1.047 0.010 ----- -0.506 RESID 40 (K): -0.494 -0.102 0.185 -1.262 -3.179 0.316 RESID 41 (P): ----- -0.346 0.712 1.061 -0.913 ----- RESID 42 (L): -3.239 -0.191 ----- 2.013 -2.723 -0.606 RESID 43 (Q): 0.519 0.789 1.328 -1.935 2.554 -0.428 RESID 44 (C): 7.492 -0.095 0.366 0.655 2.385 1.074 RESID 45 (E): 6.641 0.173 -3.968 -1.200 0.964 0.388 RESID 46 (I): 3.199 -0.219 -0.763 -0.913 1.591 0.427 RESID 47 (C): -0.323 0.865 -0.910 -3.843 6.048 0.743 RESID 48 (G): 1.687 ----- -0.024 -1.635 ----- 0.243 RESID 49 (F): 4.074 0.100 -1.810 -1.629 2.807 -0.075 RESID 50 (T): 5.241 1.068 -3.203 -6.368 3.435 -0.382 RESID 51 (C): -5.006 0.709 -3.427 -6.457 2.823 0.326 RESID 52 (R): ----- 0.238 -5.678 -2.387 1.204 ----- RESID 53 (Q): -4.088 0.516 ----- -3.749 2.837 0.098 RESID 54 (K): 8.955 -0.263 -2.269 1.623 0.244 1.620 RESID 55 (A): 0.822 -0.661 -0.575 4.018 0.199 1.722 RESID 56 (S): -2.432 0.137 2.838 -0.856 -0.373 -0.362 RESID 57 (L): 7.399 -0.289 2.739 1.359 -0.896 -0.074 RESID 58 (N): 2.335 -0.715 -0.167 1.192 -0.707 -0.167 RESID 59 (W): -2.758 -0.020 0.083 0.248 0.423 -0.474 RESID 60 (H): 2.328 -0.454 -1.516 1.330 -0.934 0.282 RESID 61 (M): 0.595 -0.372 1.606 1.544 -1.816 0.847 RESID 62 (K): -1.449 -0.103 0.136 1.396 -1.567 -0.132 RESID 63 (K): -1.880 -0.675 4.007 2.293 -3.332 -0.312 RESID 64 (H): -5.548 -0.099 5.460 0.941 -3.916 -1.374 RESID 65 (D): -1.372 -0.401 1.117 2.021 -1.567 -0.926 RESID 66 (A): -5.968 -0.028 -3.707 -0.842 0.061 -0.663 RESID 67 (D): -0.679 -0.296 0.179 0.119 -0.204 -0.175 RESID 68 (S): 1.303 -0.567 3.543 3.213 -0.857 0.077 RESID 69 (F): -1.213 -0.149 2.300 0.784 ----- -0.548 RESID 70 (Y): 1.444 0.448 -0.581 -0.854 -1.831 -0.208 RESID 71 (Q): 1.493 0.058 1.829 0.320 4.833 0.647 RESID 72 (F): 0.550 0.086 -0.072 1.359 -1.059 0.518 RESID 73 (S): -2.746 1.068 0.926 -3.812 2.332 -0.099 RESID 74 (C): 8.963 -0.288 -0.377 1.914 1.365 1.218 RESID 75 (N): ----- 0.538 -3.459 -1.067 -1.301 ----- RESID 76 (I): 4.662 0.035 ----- -1.379 0.556 0.605 RESID 77 (C): -1.993 1.274 -2.339 -3.507 5.873 0.860 RESID 78 (G): 2.383 ----- 0.595 -2.763 ----- 1.005 RESID 79 (K): 3.231 0.126 -1.800 -1.531 2.791 -0.140 RESID 80 (K): 1.919 0.908 -4.466 -3.703 3.427 0.378 RESID 81 (F): -3.245 0.320 -3.356 -4.464 5.524 0.765 RESID 82 (E): 0.490 -0.075 -3.090 -1.541 1.189 0.651 RESID 83 (K): -2.849 0.476 -2.721 -4.648 3.405 -0.275 RESID 84 (K): 8.545 -1.248 -1.823 1.799 -1.091 0.624 RESID 85 (D): -2.080 -0.221 0.532 1.108 -1.662 0.529 RESID 86 (S): -2.859 -0.620 6.661 5.943 -0.862 -0.546 RESID 87 (V): ----- -1.535 3.668 4.101 1.237 ----- RESID 88 (V): -2.078 -0.654 1.300 4.427 0.749 -0.872 DATA CS_STAT_INFO N RMS: 4.504 ppm Count: 72 Average Difference: -0.177 +/- 4.532 ppm DATA CS_STAT_INFO HA RMS: 0.539 ppm Count: 81 Average Difference: 0.037 +/- 0.541 ppm DATA CS_STAT_INFO C RMS: 2.551 ppm Count: 72 Average Difference: 0.108 +/- 2.566 ppm DATA CS_STAT_INFO CA RMS: 2.725 ppm Count: 79 Average Difference: 0.086 +/- 2.741 ppm DATA CS_STAT_INFO CB RMS: 2.342 ppm Count: 73 Average Difference: -0.595 +/- 2.281 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 72 Average Difference: -0.158 +/- 0.700 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 5.091 -0.471 RESID 10 (H): CA 56.302 56.302 54.601 1.701 RESID 10 (H): CB 30.312 30.312 31.700 -1.388 RESID 11 (M): N 121.464 121.464 125.505 -4.041 RESID 11 (M): HA 4.387 4.387 4.820 -0.433 RESID 11 (M): CA 55.835 55.835 55.711 0.124 RESID 11 (M): CB 32.794 32.794 34.265 -1.471 RESID 11 (M): H 8.178 8.178 8.351 -0.173 RESID 12 (R): N 121.614 121.614 118.882 2.732 RESID 12 (R): HA 4.244 4.244 4.640 -0.396 RESID 12 (R): CA 55.802 55.802 56.560 -0.758 RESID 12 (R): CB 31.110 31.110 31.422 -0.312 RESID 12 (R): H 8.209 8.209 8.693 -0.484 RESID 13 (D): N 119.634 119.634 118.715 0.919 RESID 13 (D): HA 4.667 4.667 4.722 -0.055 RESID 13 (D): C 175.723 175.723 173.589 2.134 RESID 13 (D): CA 54.112 54.112 53.799 0.313 RESID 13 (D): CB 42.459 42.459 42.068 0.391 RESID 13 (D): H 7.858 7.858 7.677 0.181 RESID 14 (Y): N 120.932 120.932 118.467 2.465 RESID 14 (Y): HA 4.534 4.534 4.804 -0.270 RESID 14 (Y): C 174.767 174.767 175.978 -1.211 RESID 14 (Y): CA 57.521 57.521 57.193 0.328 RESID 14 (Y): CB 38.608 38.608 42.594 -3.986 RESID 14 (Y): H 8.676 8.676 8.359 0.317 RESID 15 (I): N 124.585 124.585 118.312 6.273 RESID 15 (I): HA 4.714 4.714 4.546 0.168 RESID 15 (I): C 175.178 175.178 174.473 0.705 RESID 15 (I): CA 59.647 59.647 60.655 -1.008 RESID 15 (I): CB 39.969 39.969 38.938 1.031 RESID 15 (I): H 8.479 8.479 9.059 -0.580 RESID 16 (C): N 129.411 129.411 116.665 12.746 RESID 16 (C): HA 4.334 4.334 4.745 -0.411 RESID 16 (C): C 174.675 174.675 174.810 -0.135 RESID 16 (C): CA 61.303 61.303 58.498 2.805 RESID 16 (C): CB 30.233 30.233 30.628 -0.395 RESID 16 (C): H 9.141 9.141 7.682 1.459 RESID 17 (E): N 133.830 133.830 123.371 10.459 RESID 17 (E): HA 4.200 4.200 3.800 0.400 RESID 17 (E): C 175.826 175.826 178.033 -2.207 RESID 17 (E): CA 58.616 58.616 58.159 0.457 RESID 17 (E): CB 28.133 28.133 29.491 -1.357 RESID 17 (E): H 10.744 10.744 8.904 1.840 RESID 18 (Y): N 121.850 121.850 122.057 -0.207 RESID 18 (Y): HA 4.316 4.316 4.364 -0.048 RESID 18 (Y): C 176.782 176.782 178.263 -1.481 RESID 18 (Y): CA 60.371 60.371 60.562 -0.191 RESID 18 (Y): CB 37.374 37.374 38.178 -0.804 RESID 18 (Y): H 9.190 9.190 8.634 0.556 RESID 19 (C): N 116.138 116.138 119.112 -2.974 RESID 19 (C): HA 5.111 5.111 4.305 0.806 RESID 19 (C): C 176.019 176.019 176.975 -0.956 RESID 19 (C): CA 58.721 58.721 61.777 -3.056 RESID 19 (C): CB 32.573 32.573 27.727 4.846 RESID 19 (C): H 7.999 7.999 8.288 -0.289 RESID 20 (A): N 122.058 122.058 122.038 0.020 RESID 20 (A): HA 4.140 4.140 3.550 0.590 RESID 20 (A): C 177.014 177.014 178.419 -1.405 RESID 20 (A): CA 54.584 54.584 54.371 0.213 RESID 20 (A): CB 17.127 17.127 18.471 -1.344 RESID 20 (A): H 8.067 8.067 7.530 0.537 RESID 21 (R): N 121.286 121.286 119.800 1.486 RESID 21 (R): HA 4.003 4.003 3.982 0.021 RESID 21 (R): C 175.133 175.133 178.392 -3.259 RESID 21 (R): CA 58.236 58.236 59.133 -0.897 RESID 21 (R): CB 31.677 31.677 29.291 2.386 RESID 21 (R): H 7.947 7.947 7.729 0.218 RESID 22 (A): N 123.966 123.966 121.172 2.794 RESID 22 (A): HA 5.008 5.008 3.754 1.254 RESID 22 (A): C 175.750 175.750 179.502 -3.752 RESID 22 (A): CA 50.811 50.811 56.214 -5.403 RESID 22 (A): CB 21.928 21.928 18.094 3.834 RESID 22 (A): H 7.968 7.968 7.581 0.387 RESID 23 (F): N 118.728 118.728 120.292 -1.564 RESID 23 (F): HA 4.678 4.678 4.152 0.526 RESID 23 (F): C 173.852 173.852 176.769 -2.917 RESID 23 (F): CA 57.367 57.367 61.679 -4.312 RESID 23 (F): CB 43.458 43.458 39.333 4.125 RESID 23 (F): H 9.004 9.004 7.879 1.125 RESID 24 (K): N 119.176 119.176 114.583 4.593 RESID 24 (K): HA 4.709 4.709 3.443 1.266 RESID 24 (K): C 176.934 176.934 178.166 -1.232 RESID 24 (K): CA 56.482 56.482 57.493 -1.011 RESID 24 (K): CB 33.111 33.111 32.114 0.997 RESID 24 (K): H 9.211 9.211 8.037 1.174 RESID 25 (S): N 110.950 110.950 117.488 -6.538 RESID 25 (S): HA 4.566 4.566 4.244 0.322 RESID 25 (S): C 175.671 175.671 175.947 -0.276 RESID 25 (S): CA 55.683 55.683 59.979 -4.296 RESID 25 (S): CB 66.490 66.490 62.978 3.512 RESID 25 (S): H 7.474 7.474 7.333 0.141 RESID 26 (S): N 119.411 119.411 112.284 7.127 RESID 26 (S): C 176.269 176.269 175.713 0.556 RESID 26 (S): CA 60.616 60.616 59.457 1.159 RESID 26 (S): CB 61.758 61.758 60.872 0.886 RESID 26 (S): H 8.487 8.487 7.576 0.911 RESID 27 (H): HA 4.258 4.258 4.610 -0.352 RESID 27 (H): C 173.658 173.658 176.162 -2.504 RESID 27 (H): CA 59.581 59.581 54.905 4.676 RESID 27 (H): CB 29.913 29.913 28.692 1.220 RESID 28 (N): N 117.126 117.126 114.169 2.957 RESID 28 (N): HA 4.216 4.216 4.723 -0.507 RESID 28 (N): CA 55.547 55.547 52.694 2.853 RESID 28 (N): CB 37.634 37.634 38.293 -0.659 RESID 28 (N): H 7.681 7.681 7.645 0.036 RESID 29 (L): N 121.121 121.121 122.765 -1.644 RESID 29 (L): HA 3.177 3.177 3.996 -0.819 RESID 29 (L): C 176.205 176.205 176.987 -0.782 RESID 29 (L): CA 57.893 57.893 54.952 2.941 RESID 29 (L): H 7.300 7.300 7.825 -0.525 RESID 30 (A): N 122.058 122.058 121.843 0.215 RESID 30 (A): HA 3.917 3.917 4.431 -0.514 RESID 30 (A): C 178.363 178.363 176.760 1.603 RESID 30 (A): CA 55.487 55.487 51.761 3.726 RESID 30 (A): CB 17.947 17.947 18.346 -0.399 RESID 30 (A): H 7.987 7.987 8.059 -0.072 RESID 31 (V): N 116.442 116.442 117.251 -0.809 RESID 31 (V): HA 3.556 3.556 4.456 -0.900 RESID 31 (V): C 176.352 176.352 173.289 3.063 RESID 31 (V): CA 65.936 65.936 60.017 5.918 RESID 31 (V): CB 32.281 32.281 31.251 1.030 RESID 31 (V): H 7.636 7.636 7.138 0.498 RESID 32 (H): HA 4.125 4.125 4.494 -0.369 RESID 32 (H): C 180.696 180.696 174.357 6.339 RESID 32 (H): CA 59.377 59.377 55.866 3.511 RESID 32 (H): CB 28.332 28.332 30.210 -1.878 RESID 33 (R): N 115.795 115.795 120.014 -4.219 RESID 33 (R): HA 3.658 3.658 4.397 -0.739 RESID 33 (R): C 178.735 178.735 175.309 3.426 RESID 33 (R): CA 60.012 60.012 56.429 3.583 RESID 33 (R): CB 31.144 31.144 29.393 1.751 RESID 33 (R): H 8.633 8.633 8.209 0.424 RESID 34 (M): N 115.672 115.672 123.853 -8.181 RESID 34 (M): HA 4.211 4.211 5.204 -0.993 RESID 34 (M): C 176.427 176.427 175.436 0.991 RESID 34 (M): CA 57.866 57.866 53.520 4.346 RESID 34 (M): CB 32.221 32.221 35.845 -3.624 RESID 34 (M): H 7.057 7.057 8.381 -1.324 RESID 35 (I): N 116.381 116.381 129.806 -13.425 RESID 35 (I): HA 3.904 3.904 4.164 -0.260 RESID 35 (I): C 177.504 177.504 175.126 2.378 RESID 35 (I): CA 63.402 63.402 61.955 1.447 RESID 35 (I): CB 37.724 37.724 37.209 0.515 RESID 35 (I): H 7.811 7.811 8.926 -1.115 RESID 36 (H): N 117.423 117.423 126.650 -9.227 RESID 36 (H): HA 4.481 4.481 4.755 -0.274 RESID 36 (H): C 178.413 178.413 173.842 4.571 RESID 36 (H): CA 55.260 55.260 55.764 -0.504 RESID 36 (H): CB 28.066 28.066 29.711 -1.645 RESID 36 (H): H 7.247 7.247 8.449 -1.202 RESID 37 (T): N 110.804 110.804 115.609 -4.805 RESID 37 (T): HA 4.160 4.160 4.561 -0.401 RESID 37 (T): C 177.179 177.179 174.262 2.917 RESID 37 (T): CA 62.791 62.791 62.897 -0.106 RESID 37 (T): CB 69.712 69.712 71.901 -2.189 RESID 37 (T): H 7.553 7.553 7.923 -0.370 RESID 38 (G): N 110.842 110.842 108.552 2.290 RESID 38 (G): C 175.821 175.821 175.348 0.473 RESID 38 (G): CA 45.403 45.403 42.861 2.542 RESID 38 (G): H 8.195 8.195 7.665 0.530 RESID 39 (E): N 120.441 120.441 124.338 -3.897 RESID 39 (E): HA 4.238 4.238 4.327 -0.089 RESID 39 (E): C 175.390 175.390 174.828 0.562 RESID 39 (E): CA 56.572 56.572 58.122 -1.550 RESID 39 (E): H 7.953 7.953 8.799 -0.846 RESID 40 (K): N 123.624 123.624 126.550 -2.926 RESID 40 (K): HA 4.534 4.534 4.571 -0.037 RESID 40 (K): C 174.124 174.124 174.104 0.020 RESID 40 (K): CA 54.236 54.236 55.130 -0.894 RESID 40 (K): CB 32.769 32.769 35.833 -3.063 RESID 40 (K): H 8.321 8.321 7.831 0.490 RESID 41 (P): HA 4.404 4.404 4.969 -0.565 RESID 41 (P): C 176.103 176.103 175.503 0.600 RESID 41 (P): CA 63.174 63.174 62.057 1.117 RESID 41 (P): CB 32.306 32.306 32.791 -0.485 RESID 42 (L): N 122.177 122.177 127.549 -5.372 RESID 42 (L): HA 4.381 4.381 4.710 -0.329 RESID 42 (L): CA 54.626 54.626 51.789 2.837 RESID 42 (L): CB 42.719 42.719 44.654 -1.935 RESID 42 (L): H 8.293 8.293 8.763 -0.470 RESID 43 (Q): N 119.188 119.188 118.485 0.703 RESID 43 (Q): HA 5.181 5.181 4.338 0.843 RESID 43 (Q): C 176.325 176.325 175.448 0.877 RESID 43 (Q): CA 53.898 53.898 55.931 -2.033 RESID 43 (Q): CB 32.969 32.969 29.149 3.820 RESID 43 (Q): H 8.180 8.180 8.521 -0.341 RESID 44 (C): N 127.346 127.346 120.482 6.864 RESID 44 (C): HA 4.453 4.453 4.748 -0.295 RESID 44 (C): C 175.677 175.677 174.466 1.211 RESID 44 (C): CA 59.437 59.437 57.079 2.358 RESID 44 (C): CB 30.721 30.721 29.372 1.349 RESID 44 (C): H 9.299 9.299 7.508 1.791 RESID 45 (E): N 131.846 131.846 124.437 7.409 RESID 45 (E): HA 4.178 4.178 3.972 0.206 RESID 45 (E): C 174.655 174.655 177.995 -3.340 RESID 45 (E): CA 58.342 58.342 59.594 -1.252 RESID 45 (E): CB 29.819 29.819 29.017 0.802 RESID 45 (E): H 9.602 9.602 9.110 0.492 RESID 46 (I): N 121.898 121.898 119.202 2.696 RESID 46 (I): HA 3.840 3.840 4.067 -0.227 RESID 46 (I): C 177.404 177.404 178.396 -0.992 RESID 46 (I): CA 63.494 63.494 64.292 -0.798 RESID 46 (I): CB 38.461 38.461 36.907 1.554 RESID 46 (I): H 8.973 8.973 8.605 0.368 RESID 47 (C): N 117.274 117.274 117.982 -0.708 RESID 47 (C): HA 5.231 5.231 4.341 0.890 RESID 47 (C): C 176.087 176.087 176.981 -0.894 RESID 47 (C): CA 58.455 58.455 62.184 -3.729 RESID 47 (C): CB 33.590 33.590 27.924 5.666 RESID 47 (C): H 8.432 8.432 7.616 0.816 RESID 48 (G): N 112.655 112.655 111.725 0.930 RESID 48 (G): C 177.177 177.177 177.238 -0.061 RESID 48 (G): CA 46.253 46.253 48.420 -2.167 RESID 48 (G): H 8.016 8.016 7.661 0.355 RESID 49 (F): N 125.000 125.000 120.035 4.965 RESID 49 (F): HA 4.272 4.272 4.213 0.059 RESID 49 (F): C 176.313 176.313 178.342 -2.029 RESID 49 (F): CA 59.750 59.750 61.436 -1.686 RESID 49 (F): CB 41.278 41.278 38.432 2.846 RESID 49 (F): H 8.333 8.333 8.865 -0.532 RESID 50 (T): N 118.297 118.297 113.403 4.894 RESID 50 (T): HA 5.150 5.150 4.199 0.951 RESID 50 (T): C 173.480 173.480 176.964 -3.484 RESID 50 (T): CA 59.186 59.186 65.282 -6.096 RESID 50 (T): CB 71.954 71.954 68.369 3.585 RESID 50 (T): H 7.336 7.336 7.843 -0.507 RESID 51 (C): N 115.101 115.101 119.867 -4.766 RESID 51 (C): HA 4.540 4.540 3.853 0.687 RESID 51 (C): C 173.381 173.381 177.522 -4.141 RESID 51 (C): CA 56.305 56.305 63.173 -6.868 RESID 51 (C): CB 30.578 30.578 28.049 2.529 RESID 51 (C): H 8.318 8.318 8.449 -0.131 RESID 52 (R): HA 4.566 4.566 4.370 0.196 RESID 52 (R): C 172.494 172.494 177.909 -5.415 RESID 52 (R): CA 56.923 56.923 59.556 -2.633 RESID 52 (R): CB 31.891 31.891 30.508 1.383 RESID 53 (Q): N 115.534 115.534 119.640 -4.106 RESID 53 (Q): HA 4.719 4.719 4.013 0.706 RESID 53 (Q): CA 54.637 54.637 58.482 -3.845 RESID 53 (Q): CB 30.904 30.904 28.262 2.642 RESID 53 (Q): H 7.649 7.649 7.712 -0.063 RESID 54 (K): N 127.065 127.065 115.986 11.079 RESID 54 (K): HA 3.771 3.771 4.073 -0.302 RESID 54 (K): C 176.035 176.035 179.149 -3.114 RESID 54 (K): CA 59.833 59.833 58.568 1.265 RESID 54 (K): CB 32.087 32.087 32.289 -0.202 RESID 54 (K): H 9.132 9.132 7.439 1.693 RESID 55 (A): N 120.230 120.230 122.296 -2.066 RESID 55 (A): HA 4.135 4.135 4.401 -0.266 RESID 55 (A): C 176.728 176.728 179.393 -2.665 RESID 55 (A): CA 55.456 55.456 53.867 1.589 RESID 55 (A): CB 18.224 18.224 18.743 -0.519 RESID 55 (A): H 9.016 9.016 7.173 1.843 RESID 56 (S): N 112.225 112.225 116.840 -4.615 RESID 56 (S): HA 4.509 4.509 4.292 0.217 RESID 56 (S): C 178.309 178.309 174.970 3.339 RESID 56 (S): CA 61.172 61.172 60.385 0.788 RESID 56 (S): CB 62.925 62.925 63.086 -0.161 RESID 56 (S): H 7.097 7.097 7.947 -0.850 RESID 57 (L): N 126.317 126.317 119.117 7.200 RESID 57 (L): HA 4.327 4.327 4.275 0.052 RESID 57 (L): C 180.642 180.642 176.320 4.322 RESID 57 (L): CA 58.038 58.038 54.557 3.481 RESID 57 (L): CB 41.443 41.443 42.039 -0.596 RESID 57 (L): H 7.667 7.667 7.451 0.216 RESID 58 (N): N 118.325 118.325 117.626 0.699 RESID 58 (N): HA 4.364 4.364 4.558 -0.194 RESID 58 (N): C 176.770 176.770 176.613 0.157 RESID 58 (N): CA 56.457 56.457 53.746 2.711 RESID 58 (N): CB 37.852 37.852 37.604 0.248 RESID 58 (N): H 8.533 8.533 7.816 0.717 RESID 59 (W): N 119.802 119.802 123.827 -4.025 RESID 59 (W): HA 4.349 4.349 4.305 0.044 RESID 59 (W): C 178.160 178.160 177.482 0.678 RESID 59 (W): CA 60.432 60.432 60.438 -0.006 RESID 59 (W): CB 29.304 29.304 29.313 -0.009 RESID 59 (W): H 7.914 7.914 8.090 -0.176 RESID 60 (H): N 119.175 119.175 116.300 2.875 RESID 60 (H): HA 3.675 3.675 4.445 -0.770 RESID 60 (H): C 174.721 174.721 174.947 -0.226 RESID 60 (H): CA 60.038 60.038 56.764 3.274 RESID 60 (H): CB 28.143 28.143 30.456 -2.313 RESID 60 (H): H 8.131 8.131 7.650 0.481 RESID 61 (M): N 114.602 114.602 118.899 -4.297 RESID 61 (M): HA 4.127 4.127 4.233 -0.106 RESID 61 (M): C 178.337 178.337 175.762 2.575 RESID 61 (M): CA 57.177 57.177 55.118 2.059 RESID 61 (M): CB 30.085 30.085 30.489 -0.404 RESID 61 (M): H 8.448 8.448 7.985 0.463 RESID 62 (K): N 118.858 118.858 121.898 -3.040 RESID 62 (K): HA 3.998 3.998 3.823 0.175 RESID 62 (K): C 176.716 176.716 175.988 0.728 RESID 62 (K): CA 58.512 58.512 57.549 0.963 RESID 62 (K): CB 31.694 31.694 33.260 -1.565 RESID 62 (K): H 7.285 7.285 8.127 -0.842 RESID 63 (K): N 117.683 117.683 115.778 1.905 RESID 63 (K): HA 3.793 3.793 4.533 -0.740 RESID 63 (K): C 179.150 179.150 174.578 4.572 RESID 63 (K): CA 57.827 57.827 54.258 3.569 RESID 63 (K): CB 31.272 31.272 36.657 -5.385 RESID 63 (K): H 7.516 7.516 7.657 -0.141 RESID 64 (H): N 115.200 115.200 118.319 -3.119 RESID 64 (H): HA 4.708 4.708 4.733 -0.025 RESID 64 (H): C 178.727 178.727 173.445 5.282 RESID 64 (H): CA 55.628 55.628 55.464 0.164 RESID 64 (H): CB 28.782 28.782 31.773 -2.991 RESID 64 (H): H 7.155 7.155 8.465 -1.310 RESID 65 (D): N 120.441 120.441 126.084 -5.643 RESID 65 (D): HA 4.503 4.503 4.945 -0.442 RESID 65 (D): C 177.648 177.648 176.656 0.992 RESID 65 (D): CA 55.296 55.296 53.337 1.959 RESID 65 (D): CB 41.122 41.122 42.384 -1.262 RESID 65 (D): H 7.653 7.653 8.434 -0.781 RESID 66 (A): N 123.184 123.184 129.277 -6.093 RESID 66 (A): HA 4.141 4.141 4.119 0.022 RESID 66 (A): C 175.172 175.172 178.748 -3.576 RESID 66 (A): CA 53.693 53.693 54.593 -0.899 RESID 66 (A): CB 19.049 19.049 19.127 -0.078 RESID 66 (A): H 8.088 8.088 8.569 -0.481 RESID 67 (D): N 117.608 117.608 119.555 -1.947 RESID 67 (D): HA 4.175 4.175 4.475 -0.300 RESID 67 (D): C 176.687 176.687 176.128 0.559 RESID 67 (D): CA 54.842 54.842 55.324 -0.482 RESID 67 (D): CB 40.957 40.957 41.315 -0.358 RESID 67 (D): H 7.999 7.999 8.208 -0.209 RESID 68 (S): N 114.794 114.794 111.875 2.919 RESID 68 (S): HA 4.145 4.145 4.775 -0.630 RESID 68 (S): C 178.056 178.056 174.150 3.906 RESID 68 (S): CA 59.397 59.397 56.633 2.764 RESID 68 (S): CB 63.682 63.682 65.101 -1.419 RESID 68 (S): H 7.797 7.797 7.770 0.027 RESID 69 (F): N 120.277 120.277 120.876 -0.599 RESID 69 (F): HA 4.474 4.474 4.407 0.067 RESID 69 (F): C 176.959 176.959 175.573 1.386 RESID 69 (F): CA 58.048 58.048 58.456 -0.408 RESID 69 (F): H 7.850 7.850 8.607 -0.757 RESID 70 (Y): N 121.023 121.023 122.282 -1.259 RESID 70 (Y): HA 4.494 4.494 4.106 0.388 RESID 70 (Y): C 174.330 174.330 175.507 -1.177 RESID 70 (Y): CA 56.491 56.491 57.773 -1.282 RESID 70 (Y): CB 37.727 37.727 37.848 -0.121 RESID 70 (Y): H 7.818 7.818 7.562 0.256 RESID 71 (Q): N 119.046 119.046 119.745 -0.699 RESID 71 (Q): HA 4.085 4.085 4.064 0.021 RESID 71 (Q): C 175.830 175.830 174.604 1.226 RESID 71 (Q): CA 56.485 56.485 56.450 0.035 RESID 71 (Q): CB 30.291 30.291 26.007 4.284 RESID 71 (Q): H 8.352 8.352 7.777 0.575 RESID 72 (F): N 117.779 117.779 121.115 -3.336 RESID 72 (F): HA 4.850 4.850 4.746 0.104 RESID 72 (F): C 176.323 176.323 176.304 0.019 RESID 72 (F): CA 57.157 57.157 56.638 0.519 RESID 72 (F): CB 41.106 41.106 43.048 -1.942 RESID 72 (F): H 7.901 7.901 7.956 -0.055 RESID 73 (S): N 114.707 114.707 117.897 -3.190 RESID 73 (S): HA 5.469 5.469 4.038 1.431 RESID 73 (S): C 175.151 175.151 173.814 1.337 RESID 73 (S): CA 57.026 57.026 59.837 -2.811 RESID 73 (S): CB 65.963 65.963 63.487 2.476 RESID 73 (S): H 8.744 8.744 8.752 -0.008 RESID 74 (C): N 124.143 124.143 115.291 8.852 RESID 74 (C): HA 4.391 4.391 4.777 -0.386 RESID 74 (C): C 174.848 174.848 174.917 -0.069 RESID 74 (C): CA 59.743 59.743 57.604 2.139 RESID 74 (C): CB 30.581 30.581 29.790 0.791 RESID 74 (C): H 9.154 9.154 7.529 1.625 RESID 75 (N): HA 4.501 4.501 4.333 0.168 RESID 75 (N): C 173.664 173.664 177.275 -3.611 RESID 75 (N): CA 55.316 55.316 56.267 -0.951 RESID 75 (N): CB 36.774 36.774 38.335 -1.561 RESID 76 (I): N 123.143 123.143 119.950 3.193 RESID 76 (I): HA 3.908 3.908 3.930 -0.022 RESID 76 (I): CA 63.223 63.223 64.737 -1.514 RESID 76 (I): CB 38.269 38.269 37.620 0.649 RESID 76 (I): H 8.921 8.921 8.286 0.635 RESID 77 (C): N 116.298 116.298 118.397 -2.099 RESID 77 (C): HA 5.159 5.159 3.916 1.243 RESID 77 (C): C 174.401 174.401 176.787 -2.386 RESID 77 (C): CA 58.394 58.394 62.156 -3.762 RESID 77 (C): CB 32.743 32.743 27.021 5.722 RESID 77 (C): H 8.243 8.243 8.216 0.027 RESID 78 (G): N 113.607 113.607 111.234 2.373 RESID 78 (G): C 176.862 176.862 176.060 0.802 RESID 78 (G): CA 46.321 46.321 47.736 -1.415 RESID 78 (G): H 8.060 8.060 7.228 0.832 RESID 79 (K): N 123.134 123.134 120.869 2.265 RESID 79 (K): HA 3.950 3.950 3.662 0.288 RESID 79 (K): C 176.484 176.484 177.973 -1.489 RESID 79 (K): CA 58.342 58.342 60.662 -2.320 RESID 79 (K): CB 33.770 33.770 32.075 1.695 RESID 79 (K): H 7.977 7.977 7.986 -0.009 RESID 80 (K): N 121.440 121.440 119.042 2.398 RESID 80 (K): HA 4.884 4.884 3.868 1.016 RESID 80 (K): C 173.961 173.961 177.962 -4.001 RESID 80 (K): CA 55.524 55.524 59.468 -3.944 RESID 80 (K): CB 35.024 35.024 31.265 3.759 RESID 80 (K): H 7.918 7.918 8.031 -0.113 RESID 81 (F): N 116.724 116.724 119.694 -2.970 RESID 81 (F): HA 4.598 4.598 4.120 0.478 RESID 81 (F): C 174.541 174.541 177.880 -3.339 RESID 81 (F): CA 57.359 57.359 62.009 -4.650 RESID 81 (F): CB 44.738 44.738 39.139 5.599 RESID 81 (F): H 8.725 8.725 7.722 1.003 RESID 82 (E): N 120.474 120.474 119.211 1.263 RESID 82 (E): HA 4.155 4.155 4.275 -0.120 RESID 82 (E): C 175.832 175.832 178.940 -3.108 RESID 82 (E): CA 57.900 57.900 59.432 -1.532 RESID 82 (E): CB 30.829 30.829 29.726 1.103 RESID 82 (E): H 8.775 8.775 8.072 0.703 RESID 83 (K): N 114.607 114.607 119.975 -5.368 RESID 83 (K): HA 4.607 4.607 4.108 0.499 RESID 83 (K): C 174.585 174.585 178.143 -3.558 RESID 83 (K): CA 54.369 54.369 58.900 -4.531 RESID 83 (K): CB 35.540 35.540 32.047 3.493 RESID 83 (K): H 7.547 7.547 8.107 -0.560 RESID 84 (K): N 124.921 124.921 118.220 6.701 RESID 84 (K): HA 3.073 3.073 4.026 -0.953 RESID 84 (K): C 176.545 176.545 178.643 -2.098 RESID 84 (K): CA 59.680 59.680 58.488 1.192 RESID 84 (K): CB 31.920 31.920 32.766 -0.845 RESID 84 (K): H 8.162 8.162 7.866 0.296 RESID 85 (D): N 116.468 116.468 116.984 -0.516 RESID 85 (D): HA 4.192 4.192 4.348 -0.156 RESID 85 (D): C 176.385 176.385 175.630 0.755 RESID 85 (D): CA 56.789 56.789 55.479 1.310 RESID 85 (D): CB 39.780 39.780 41.453 -1.673 RESID 85 (D): H 8.682 8.682 8.061 0.621 RESID 86 (S): N 114.601 114.601 115.452 -0.851 RESID 86 (S): HA 4.183 4.183 4.944 -0.761 RESID 86 (S): C 179.169 179.169 171.919 7.250 RESID 86 (S): CA 60.939 60.939 54.961 5.978 RESID 86 (S): CB 62.823 62.823 63.495 -0.672 RESID 86 (S): H 7.200 7.200 7.788 -0.588 RESID 87 (V): HA 2.698 2.698 4.386 -1.688 RESID 87 (V): C 178.806 178.806 175.078 3.728 RESID 87 (V): CA 66.028 66.028 61.340 4.688 RESID 87 (V): CB 31.461 31.461 30.654 0.807 RESID 88 (V): N 120.424 120.424 122.598 -2.174 RESID 88 (V): HA 3.485 3.485 4.072 -0.587 RESID 88 (V): C 176.208 176.208 176.021 0.187 RESID 88 (V): CA 66.735 66.735 62.589 4.146 RESID 88 (V): CB 31.948 31.948 30.531 1.417 RESID 88 (V): H 7.190 7.190 7.762 -0.572 N HA C CA CB H RESID 11 (M): -4.041 -0.433 ----- 0.124 -1.471 -0.173 RESID 12 (R): 2.732 -0.396 ----- -0.758 -0.312 -0.484 RESID 13 (D): 0.919 -0.055 2.134 0.313 0.391 0.181 RESID 14 (Y): 2.465 -0.270 -1.211 0.328 -3.986 0.317 RESID 15 (I): 6.273 0.168 0.705 -1.008 1.031 -0.580 RESID 16 (C): 12.746 -0.411 -0.135 2.805 -0.395 1.459 RESID 17 (E): 10.459 0.400 -2.207 0.457 -1.357 1.840 RESID 18 (Y): -0.207 -0.048 -1.481 -0.191 -0.804 0.556 RESID 19 (C): -2.974 0.806 -0.956 -3.056 4.846 -0.289 RESID 20 (A): 0.020 0.590 -1.405 0.213 -1.344 0.537 RESID 21 (R): 1.486 0.021 -3.259 -0.897 2.386 0.218 RESID 22 (A): 2.794 1.254 -3.752 -5.403 3.834 0.387 RESID 23 (F): -1.564 0.526 -2.917 -4.312 4.125 1.125 RESID 24 (K): 4.593 1.266 -1.232 -1.011 0.997 1.174 RESID 25 (S): -6.538 0.322 -0.276 -4.296 3.512 0.141 RESID 26 (S): 7.127 ----- 0.556 1.159 0.886 0.911 RESID 27 (H): ----- -0.352 -2.504 4.676 1.220 ----- RESID 28 (N): 2.957 -0.507 ----- 2.853 -0.659 0.036 RESID 29 (L): -1.644 -0.819 -0.782 2.941 ----- -0.525 RESID 30 (A): 0.215 -0.514 1.603 3.726 -0.399 -0.072 RESID 31 (V): -0.809 -0.900 3.063 5.918 1.030 0.498 RESID 32 (H): ----- -0.369 6.339 3.511 -1.878 ----- RESID 33 (R): -4.219 -0.739 3.426 3.583 1.751 0.424 RESID 34 (M): -8.181 -0.993 0.991 4.346 -3.624 -1.324 RESID 35 (I): -13.425 -0.260 2.378 1.447 0.515 -1.115 RESID 36 (H): -9.227 -0.274 4.571 -0.504 -1.645 -1.202 RESID 37 (T): -4.805 -0.401 2.917 -0.106 -2.189 -0.370 RESID 38 (G): 2.290 ----- 0.473 2.542 ----- 0.530 RESID 39 (E): -3.897 -0.089 0.562 -1.550 ----- -0.846 RESID 40 (K): -2.926 -0.037 0.020 -0.894 -3.063 0.490 RESID 41 (P): ----- -0.565 0.600 1.117 -0.485 ----- RESID 42 (L): -5.372 -0.329 ----- 2.837 -1.935 -0.470 RESID 43 (Q): 0.703 0.843 0.877 -2.033 3.820 -0.341 RESID 44 (C): 6.864 -0.295 1.211 2.358 1.349 1.791 RESID 45 (E): 7.409 0.206 -3.340 -1.252 0.802 0.492 RESID 46 (I): 2.696 -0.227 -0.992 -0.798 1.554 0.368 RESID 47 (C): -0.708 0.890 -0.894 -3.729 5.666 0.816 RESID 48 (G): 0.930 ----- -0.061 -2.167 ----- 0.355 RESID 49 (F): 4.965 0.059 -2.029 -1.686 2.846 -0.532 RESID 50 (T): 4.894 0.951 -3.484 -6.096 3.585 -0.507 RESID 51 (C): -4.766 0.687 -4.141 -6.868 2.529 -0.131 RESID 52 (R): ----- 0.196 -5.415 -2.633 1.383 ----- RESID 53 (Q): -4.106 0.706 ----- -3.845 2.642 -0.063 RESID 54 (K): 11.079 -0.302 -3.114 1.265 -0.202 1.693 RESID 55 (A): -2.066 -0.266 -2.665 1.589 -0.519 1.843 RESID 56 (S): -4.615 0.217 3.339 0.788 -0.161 -0.850 RESID 57 (L): 7.200 0.052 4.322 3.481 -0.596 0.216 RESID 58 (N): 0.699 -0.194 0.157 2.711 0.248 0.717 RESID 59 (W): -4.025 0.044 0.678 -0.006 -0.009 -0.176 RESID 60 (H): 2.875 -0.770 -0.226 3.274 -2.313 0.481 RESID 61 (M): -4.297 -0.106 2.575 2.059 -0.404 0.463 RESID 62 (K): -3.040 0.175 0.728 0.963 -1.565 -0.842 RESID 63 (K): 1.905 -0.740 4.572 3.569 -5.385 -0.141 RESID 64 (H): -3.119 -0.025 5.282 0.164 -2.991 -1.310 RESID 65 (D): -5.643 -0.442 0.992 1.959 -1.262 -0.781 RESID 66 (A): -6.093 0.022 -3.576 -0.899 -0.078 -0.481 RESID 67 (D): -1.947 -0.300 0.559 -0.482 -0.358 -0.209 RESID 68 (S): 2.919 -0.630 3.906 2.764 -1.419 0.027 RESID 69 (F): -0.599 0.067 1.386 -0.408 ----- -0.757 RESID 70 (Y): -1.259 0.388 -1.177 -1.282 -0.121 0.256 RESID 71 (Q): -0.699 0.021 1.226 0.035 4.284 0.575 RESID 72 (F): -3.336 0.104 0.019 0.519 -1.942 -0.055 RESID 73 (S): -3.190 1.431 1.337 -2.811 2.476 -0.008 RESID 74 (C): 8.852 -0.386 -0.069 2.139 0.791 1.625 RESID 75 (N): ----- 0.168 -3.611 -0.951 -1.561 ----- RESID 76 (I): 3.193 -0.022 ----- -1.514 0.649 0.635 RESID 77 (C): -2.099 1.243 -2.386 -3.762 5.722 0.027 RESID 78 (G): 2.373 ----- 0.802 -1.415 ----- 0.832 RESID 79 (K): 2.265 0.288 -1.489 -2.320 1.695 -0.009 RESID 80 (K): 2.398 1.016 -4.001 -3.944 3.759 -0.113 RESID 81 (F): -2.970 0.478 -3.339 -4.650 5.599 1.003 RESID 82 (E): 1.263 -0.120 -3.108 -1.532 1.103 0.703 RESID 83 (K): -5.368 0.499 -3.558 -4.531 3.493 -0.560 RESID 84 (K): 6.701 -0.953 -2.098 1.192 -0.845 0.296 RESID 85 (D): -0.516 -0.156 0.755 1.310 -1.673 0.621 RESID 86 (S): -0.851 -0.761 7.250 5.978 -0.672 -0.588 RESID 87 (V): ----- -1.688 3.728 4.688 0.807 ----- RESID 88 (V): -2.174 -0.587 0.187 4.146 1.417 -0.572 DATA CS_STAT_INFO N RMS: 4.846 ppm Count: 72 Average Difference: -0.027 +/- 4.880 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 81 Average Difference: 0.017 +/- 0.588 ppm DATA CS_STAT_INFO C RMS: 2.684 ppm Count: 72 Average Difference: 0.009 +/- 2.703 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 79 Average Difference: -0.101 +/- 2.833 ppm DATA CS_STAT_INFO CB RMS: 2.387 ppm Count: 73 Average Difference: -0.462 +/- 2.358 ppm DATA CS_STAT_INFO HN RMS: 0.759 ppm Count: 72 Average Difference: -0.141 +/- 0.751 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.923 -0.303 RESID 10 (H): CA 56.302 56.302 54.366 1.936 RESID 10 (H): CB 30.312 30.312 31.654 -1.342 RESID 11 (M): N 121.464 121.464 124.233 -2.769 RESID 11 (M): HA 4.387 4.387 4.544 -0.157 RESID 11 (M): CA 55.835 55.835 55.526 0.309 RESID 11 (M): CB 32.794 32.794 33.862 -1.068 RESID 11 (M): H 8.178 8.178 8.193 -0.015 RESID 12 (R): N 121.614 121.614 119.941 1.673 RESID 12 (R): HA 4.244 4.244 4.666 -0.422 RESID 12 (R): CA 55.802 55.802 56.241 -0.439 RESID 12 (R): CB 31.110 31.110 31.298 -0.188 RESID 12 (R): H 8.209 8.209 8.701 -0.492 RESID 13 (D): N 119.634 119.634 119.472 0.162 RESID 13 (D): HA 4.667 4.667 4.813 -0.146 RESID 13 (D): C 175.723 175.723 173.926 1.797 RESID 13 (D): CA 54.112 54.112 53.626 0.486 RESID 13 (D): CB 42.459 42.459 42.190 0.269 RESID 13 (D): H 7.858 7.858 7.484 0.374 RESID 14 (Y): N 120.932 120.932 119.409 1.523 RESID 14 (Y): HA 4.534 4.534 4.787 -0.253 RESID 14 (Y): C 174.767 174.767 176.500 -1.733 RESID 14 (Y): CA 57.521 57.521 57.611 -0.090 RESID 14 (Y): CB 38.608 38.608 42.136 -3.528 RESID 14 (Y): H 8.676 8.676 8.681 -0.005 RESID 15 (I): N 124.585 124.585 121.757 2.828 RESID 15 (I): HA 4.714 4.714 4.339 0.375 RESID 15 (I): C 175.178 175.178 174.790 0.388 RESID 15 (I): CA 59.647 59.647 61.754 -2.107 RESID 15 (I): CB 39.969 39.969 39.083 0.886 RESID 15 (I): H 8.479 8.479 8.762 -0.283 RESID 16 (C): N 129.411 129.411 116.636 12.775 RESID 16 (C): HA 4.334 4.334 4.685 -0.351 RESID 16 (C): C 174.675 174.675 174.537 0.138 RESID 16 (C): CA 61.303 61.303 58.233 3.070 RESID 16 (C): CB 30.233 30.233 30.694 -0.461 RESID 16 (C): H 9.141 9.141 7.782 1.359 RESID 17 (E): N 133.830 133.830 124.319 9.511 RESID 17 (E): HA 4.200 4.200 3.293 0.907 RESID 17 (E): C 175.826 175.826 177.898 -2.072 RESID 17 (E): CA 58.616 58.616 58.160 0.456 RESID 17 (E): CB 28.133 28.133 29.517 -1.384 RESID 17 (E): H 10.744 10.744 8.718 2.026 RESID 18 (Y): N 121.850 121.850 120.872 0.978 RESID 18 (Y): HA 4.316 4.316 4.301 0.015 RESID 18 (Y): C 176.782 176.782 177.799 -1.017 RESID 18 (Y): CA 60.371 60.371 61.577 -1.206 RESID 18 (Y): CB 37.374 37.374 38.220 -0.846 RESID 18 (Y): H 9.190 9.190 8.471 0.719 RESID 19 (C): N 116.138 116.138 118.070 -1.932 RESID 19 (C): HA 5.111 5.111 4.132 0.979 RESID 19 (C): C 176.019 176.019 176.911 -0.892 RESID 19 (C): CA 58.721 58.721 62.283 -3.562 RESID 19 (C): CB 32.573 32.573 27.527 5.046 RESID 19 (C): H 7.999 7.999 8.286 -0.287 RESID 20 (A): N 122.058 122.058 121.201 0.857 RESID 20 (A): HA 4.140 4.140 3.477 0.663 RESID 20 (A): C 177.014 177.014 178.317 -1.303 RESID 20 (A): CA 54.584 54.584 54.496 0.088 RESID 20 (A): CB 17.127 17.127 18.598 -1.471 RESID 20 (A): H 8.067 8.067 7.052 1.015 RESID 21 (R): N 121.286 121.286 119.580 1.706 RESID 21 (R): HA 4.003 4.003 3.924 0.079 RESID 21 (R): C 175.133 175.133 178.538 -3.405 RESID 21 (R): CA 58.236 58.236 58.992 -0.756 RESID 21 (R): CB 31.677 31.677 29.391 2.286 RESID 21 (R): H 7.947 7.947 7.616 0.331 RESID 22 (A): N 123.966 123.966 121.142 2.824 RESID 22 (A): HA 5.008 5.008 3.663 1.345 RESID 22 (A): C 175.750 175.750 178.852 -3.102 RESID 22 (A): CA 50.811 50.811 56.178 -5.367 RESID 22 (A): CB 21.928 21.928 18.785 3.143 RESID 22 (A): H 7.968 7.968 7.457 0.511 RESID 23 (F): N 118.728 118.728 120.048 -1.320 RESID 23 (F): HA 4.678 4.678 4.143 0.535 RESID 23 (F): C 173.852 173.852 177.210 -3.358 RESID 23 (F): CA 57.367 57.367 61.725 -4.359 RESID 23 (F): CB 43.458 43.458 39.202 4.256 RESID 23 (F): H 9.004 9.004 7.659 1.345 RESID 24 (K): N 119.176 119.176 115.790 3.386 RESID 24 (K): HA 4.709 4.709 4.309 0.400 RESID 24 (K): C 176.934 176.934 177.845 -0.911 RESID 24 (K): CA 56.482 56.482 58.393 -1.911 RESID 24 (K): CB 33.111 33.111 32.327 0.784 RESID 24 (K): H 9.211 9.211 8.257 0.954 RESID 25 (S): N 110.950 110.950 116.184 -5.234 RESID 25 (S): HA 4.566 4.566 4.255 0.311 RESID 25 (S): C 175.671 175.671 176.174 -0.503 RESID 25 (S): CA 55.683 55.683 61.311 -5.628 RESID 25 (S): CB 66.490 66.490 63.720 2.770 RESID 25 (S): H 7.474 7.474 7.417 0.057 RESID 26 (S): N 119.411 119.411 112.354 7.057 RESID 26 (S): C 176.269 176.269 176.165 0.104 RESID 26 (S): CA 60.616 60.616 60.735 -0.119 RESID 26 (S): CB 61.758 61.758 61.482 0.276 RESID 26 (S): H 8.487 8.487 7.651 0.836 RESID 27 (H): HA 4.258 4.258 4.323 -0.065 RESID 27 (H): C 173.658 173.658 176.665 -3.007 RESID 27 (H): CA 59.581 59.581 57.979 1.602 RESID 27 (H): CB 29.913 29.913 29.676 0.237 RESID 28 (N): N 117.126 117.126 116.242 0.884 RESID 28 (N): HA 4.216 4.216 4.618 -0.402 RESID 28 (N): CA 55.547 55.547 54.343 1.204 RESID 28 (N): CB 37.634 37.634 38.720 -1.086 RESID 28 (N): H 7.681 7.681 7.394 0.287 RESID 29 (L): N 121.121 121.121 123.727 -2.606 RESID 29 (L): HA 3.177 3.177 3.843 -0.666 RESID 29 (L): C 176.205 176.205 176.031 0.174 RESID 29 (L): CA 57.893 57.893 55.016 2.877 RESID 29 (L): H 7.300 7.300 7.974 -0.674 RESID 30 (A): N 122.058 122.058 124.139 -2.081 RESID 30 (A): HA 3.917 3.917 4.323 -0.406 RESID 30 (A): C 178.363 178.363 176.485 1.878 RESID 30 (A): CA 55.487 55.487 51.487 4.000 RESID 30 (A): CB 17.947 17.947 18.486 -0.539 RESID 30 (A): H 7.987 7.987 7.560 0.427 RESID 31 (V): N 116.442 116.442 118.465 -2.023 RESID 31 (V): HA 3.556 3.556 4.536 -0.980 RESID 31 (V): C 176.352 176.352 173.761 2.591 RESID 31 (V): CA 65.936 65.936 61.661 4.275 RESID 31 (V): CB 32.281 32.281 30.634 1.647 RESID 31 (V): H 7.636 7.636 7.678 -0.042 RESID 32 (H): HA 4.125 4.125 4.369 -0.244 RESID 32 (H): C 180.696 180.696 174.959 5.737 RESID 32 (H): CA 59.377 59.377 57.017 2.360 RESID 32 (H): CB 28.332 28.332 30.005 -1.673 RESID 33 (R): N 115.795 115.795 120.029 -4.234 RESID 33 (R): HA 3.658 3.658 4.656 -0.998 RESID 33 (R): C 178.735 178.735 174.159 4.576 RESID 33 (R): CA 60.012 60.012 55.277 4.735 RESID 33 (R): CB 31.144 31.144 29.458 1.686 RESID 33 (R): H 8.633 8.633 8.085 0.548 RESID 34 (M): N 115.672 115.672 121.896 -6.224 RESID 34 (M): HA 4.211 4.211 5.122 -0.911 RESID 34 (M): C 176.427 176.427 175.361 1.066 RESID 34 (M): CA 57.866 57.866 53.719 4.147 RESID 34 (M): CB 32.221 32.221 36.327 -4.106 RESID 34 (M): H 7.057 7.057 8.302 -1.245 RESID 35 (I): N 116.381 116.381 128.041 -11.660 RESID 35 (I): HA 3.904 3.904 4.463 -0.559 RESID 35 (I): C 177.504 177.504 174.952 2.552 RESID 35 (I): CA 63.402 63.402 60.612 2.790 RESID 35 (I): CB 37.724 37.724 38.040 -0.316 RESID 35 (I): H 7.811 7.811 8.974 -1.163 RESID 36 (H): N 117.423 117.423 127.217 -9.794 RESID 36 (H): HA 4.481 4.481 4.701 -0.220 RESID 36 (H): C 178.413 178.413 173.707 4.706 RESID 36 (H): CA 55.260 55.260 55.864 -0.605 RESID 36 (H): CB 28.066 28.066 29.945 -1.879 RESID 36 (H): H 7.247 7.247 8.881 -1.634 RESID 37 (T): N 110.804 110.804 114.824 -4.020 RESID 37 (T): HA 4.160 4.160 4.012 0.148 RESID 37 (T): C 177.179 177.179 173.975 3.204 RESID 37 (T): CA 62.791 62.791 62.409 0.382 RESID 37 (T): CB 69.712 69.712 71.481 -1.769 RESID 37 (T): H 7.553 7.553 8.035 -0.482 RESID 38 (G): N 110.842 110.842 109.849 0.993 RESID 38 (G): C 175.821 175.821 174.561 1.260 RESID 38 (G): CA 45.403 45.403 42.794 2.609 RESID 38 (G): H 8.195 8.195 7.480 0.715 RESID 39 (E): N 120.441 120.441 124.108 -3.667 RESID 39 (E): HA 4.238 4.238 4.176 0.062 RESID 39 (E): C 175.390 175.390 175.523 -0.133 RESID 39 (E): CA 56.572 56.572 57.975 -1.403 RESID 39 (E): H 7.953 7.953 8.732 -0.779 RESID 40 (K): N 123.624 123.624 127.422 -3.798 RESID 40 (K): HA 4.534 4.534 4.571 -0.037 RESID 40 (K): C 174.124 174.124 174.230 -0.106 RESID 40 (K): CA 54.236 54.236 54.803 -0.567 RESID 40 (K): CB 32.769 32.769 35.771 -3.002 RESID 40 (K): H 8.321 8.321 7.942 0.379 RESID 41 (P): HA 4.404 4.404 4.897 -0.493 RESID 41 (P): C 176.103 176.103 175.379 0.724 RESID 41 (P): CA 63.174 63.174 62.514 0.660 RESID 41 (P): CB 32.306 32.306 32.792 -0.486 RESID 42 (L): N 122.177 122.177 127.914 -5.737 RESID 42 (L): HA 4.381 4.381 4.452 -0.071 RESID 42 (L): CA 54.626 54.626 52.423 2.203 RESID 42 (L): CB 42.719 42.719 44.027 -1.308 RESID 42 (L): H 8.293 8.293 8.213 0.080 RESID 43 (Q): N 119.188 119.188 122.296 -3.108 RESID 43 (Q): HA 5.181 5.181 4.196 0.985 RESID 43 (Q): C 176.325 176.325 175.305 1.020 RESID 43 (Q): CA 53.898 53.898 56.282 -2.384 RESID 43 (Q): CB 32.969 32.969 27.857 5.112 RESID 43 (Q): H 8.180 8.180 8.400 -0.220 RESID 44 (C): N 127.346 127.346 117.999 9.347 RESID 44 (C): HA 4.453 4.453 4.771 -0.318 RESID 44 (C): C 175.677 175.677 175.083 0.594 RESID 44 (C): CA 59.437 59.437 57.655 1.782 RESID 44 (C): CB 30.721 30.721 30.515 0.206 RESID 44 (C): H 9.299 9.299 7.336 1.963 RESID 45 (E): N 131.846 131.846 123.992 7.854 RESID 45 (E): HA 4.178 4.178 4.033 0.145 RESID 45 (E): C 174.655 174.655 177.544 -2.889 RESID 45 (E): CA 58.342 58.342 58.979 -0.637 RESID 45 (E): CB 29.819 29.819 28.850 0.969 RESID 45 (E): H 9.602 9.602 9.064 0.538 RESID 46 (I): N 121.898 121.898 118.876 3.022 RESID 46 (I): HA 3.840 3.840 4.184 -0.344 RESID 46 (I): C 177.404 177.404 177.753 -0.349 RESID 46 (I): CA 63.494 63.494 63.786 -0.292 RESID 46 (I): CB 38.461 38.461 36.980 1.482 RESID 46 (I): H 8.973 8.973 8.467 0.506 RESID 47 (C): N 117.274 117.274 117.955 -0.681 RESID 47 (C): HA 5.231 5.231 4.581 0.650 RESID 47 (C): C 176.087 176.087 176.684 -0.597 RESID 47 (C): CA 58.455 58.455 61.848 -3.393 RESID 47 (C): CB 33.590 33.590 28.136 5.454 RESID 47 (C): H 8.432 8.432 7.528 0.904 RESID 48 (G): N 112.655 112.655 111.016 1.639 RESID 48 (G): C 177.177 177.177 176.714 0.463 RESID 48 (G): CA 46.253 46.253 48.696 -2.443 RESID 48 (G): H 8.016 8.016 7.684 0.332 RESID 49 (F): N 125.000 125.000 118.729 6.271 RESID 49 (F): HA 4.272 4.272 4.048 0.224 RESID 49 (F): C 176.313 176.313 178.069 -1.756 RESID 49 (F): CA 59.750 59.750 61.490 -1.740 RESID 49 (F): CB 41.278 41.278 38.557 2.721 RESID 49 (F): H 8.333 8.333 7.987 0.346 RESID 50 (T): N 118.297 118.297 112.438 5.859 RESID 50 (T): HA 5.150 5.150 4.235 0.915 RESID 50 (T): C 173.480 173.480 176.702 -3.222 RESID 50 (T): CA 59.186 59.186 63.886 -4.700 RESID 50 (T): CB 71.954 71.954 68.523 3.431 RESID 50 (T): H 7.336 7.336 7.313 0.023 RESID 51 (C): N 115.101 115.101 120.565 -5.464 RESID 51 (C): HA 4.540 4.540 3.824 0.716 RESID 51 (C): C 173.381 173.381 177.221 -3.840 RESID 51 (C): CA 56.305 56.305 63.056 -6.751 RESID 51 (C): CB 30.578 30.578 28.055 2.523 RESID 51 (C): H 8.318 8.318 8.225 0.093 RESID 52 (R): HA 4.566 4.566 4.224 0.342 RESID 52 (R): C 172.494 172.494 177.447 -4.953 RESID 52 (R): CA 56.923 56.923 59.504 -2.581 RESID 52 (R): CB 31.891 31.891 30.413 1.478 RESID 53 (Q): N 115.534 115.534 116.980 -1.446 RESID 53 (Q): HA 4.719 4.719 4.008 0.711 RESID 53 (Q): CA 54.637 54.637 58.395 -3.758 RESID 53 (Q): CB 30.904 30.904 28.384 2.520 RESID 53 (Q): H 7.649 7.649 7.845 -0.196 RESID 54 (K): N 127.065 127.065 118.601 8.464 RESID 54 (K): HA 3.771 3.771 4.066 -0.295 RESID 54 (K): C 176.035 176.035 178.339 -2.304 RESID 54 (K): CA 59.833 59.833 58.536 1.297 RESID 54 (K): CB 32.087 32.087 32.177 -0.090 RESID 54 (K): H 9.132 9.132 7.329 1.803 RESID 55 (A): N 120.230 120.230 121.230 -1.000 RESID 55 (A): HA 4.135 4.135 4.523 -0.388 RESID 55 (A): C 176.728 176.728 177.720 -0.992 RESID 55 (A): CA 55.456 55.456 52.684 2.772 RESID 55 (A): CB 18.224 18.224 17.610 0.614 RESID 55 (A): H 9.016 9.016 7.159 1.857 RESID 56 (S): N 112.225 112.225 115.600 -3.375 RESID 56 (S): HA 4.509 4.509 4.179 0.330 RESID 56 (S): C 178.309 178.309 176.441 1.868 RESID 56 (S): CA 61.172 61.172 61.432 -0.260 RESID 56 (S): CB 62.925 62.925 63.312 -0.387 RESID 56 (S): H 7.097 7.097 7.444 -0.347 RESID 57 (L): N 126.317 126.317 120.293 6.024 RESID 57 (L): HA 4.327 4.327 4.313 0.014 RESID 57 (L): C 180.642 180.642 177.726 2.916 RESID 57 (L): CA 58.038 58.038 57.229 0.809 RESID 57 (L): CB 41.443 41.443 41.736 -0.293 RESID 57 (L): H 7.667 7.667 7.756 -0.089 RESID 58 (N): N 118.325 118.325 115.522 2.803 RESID 58 (N): HA 4.364 4.364 5.052 -0.688 RESID 58 (N): C 176.770 176.770 175.984 0.786 RESID 58 (N): CA 56.457 56.457 53.837 2.620 RESID 58 (N): CB 37.852 37.852 38.532 -0.680 RESID 58 (N): H 8.533 8.533 8.375 0.158 RESID 59 (W): N 119.802 119.802 120.902 -1.100 RESID 59 (W): HA 4.349 4.349 4.518 -0.169 RESID 59 (W): C 178.160 178.160 176.594 1.566 RESID 59 (W): CA 60.432 60.432 59.702 0.730 RESID 59 (W): CB 29.304 29.304 29.553 -0.249 RESID 59 (W): H 7.914 7.914 7.447 0.467 RESID 60 (H): N 119.175 119.175 118.182 0.993 RESID 60 (H): HA 3.675 3.675 4.507 -0.832 RESID 60 (H): C 174.721 174.721 173.664 1.057 RESID 60 (H): CA 60.038 60.038 55.836 4.202 RESID 60 (H): CB 28.143 28.143 31.415 -3.272 RESID 60 (H): H 8.131 8.131 7.777 0.354 RESID 61 (M): N 114.602 114.602 116.367 -1.765 RESID 61 (M): HA 4.127 4.127 4.505 -0.378 RESID 61 (M): C 178.337 178.337 176.369 1.968 RESID 61 (M): CA 57.177 57.177 55.092 2.085 RESID 61 (M): CB 30.085 30.085 33.345 -3.260 RESID 61 (M): H 8.448 8.448 7.969 0.479 RESID 62 (K): N 118.858 118.858 119.100 -0.242 RESID 62 (K): HA 3.998 3.998 3.755 0.243 RESID 62 (K): C 176.716 176.716 176.295 0.421 RESID 62 (K): CA 58.512 58.512 58.941 -0.429 RESID 62 (K): CB 31.694 31.694 33.060 -1.366 RESID 62 (K): H 7.285 7.285 8.067 -0.782 RESID 63 (K): N 117.683 117.683 116.399 1.284 RESID 63 (K): HA 3.793 3.793 4.324 -0.531 RESID 63 (K): C 179.150 179.150 175.157 3.993 RESID 63 (K): CA 57.827 57.827 55.520 2.307 RESID 63 (K): CB 31.272 31.272 33.934 -2.663 RESID 63 (K): H 7.516 7.516 7.868 -0.352 RESID 64 (H): N 115.200 115.200 121.525 -6.325 RESID 64 (H): HA 4.708 4.708 4.627 0.081 RESID 64 (H): C 178.727 178.727 173.130 5.597 RESID 64 (H): CA 55.628 55.628 54.845 0.783 RESID 64 (H): CB 28.782 28.782 32.216 -3.434 RESID 64 (H): H 7.155 7.155 8.457 -1.302 RESID 65 (D): N 120.441 120.441 124.666 -4.225 RESID 65 (D): HA 4.503 4.503 4.965 -0.462 RESID 65 (D): C 177.648 177.648 177.469 0.179 RESID 65 (D): CA 55.296 55.296 52.667 2.628 RESID 65 (D): CB 41.122 41.122 42.474 -1.353 RESID 65 (D): H 7.653 7.653 8.776 -1.123 RESID 66 (A): N 123.184 123.184 130.851 -7.667 RESID 66 (A): HA 4.141 4.141 4.099 0.042 RESID 66 (A): C 175.172 175.172 178.512 -3.340 RESID 66 (A): CA 53.693 53.693 54.749 -1.056 RESID 66 (A): CB 19.049 19.049 19.087 -0.038 RESID 66 (A): H 8.088 8.088 8.740 -0.652 RESID 67 (D): N 117.608 117.608 118.750 -1.142 RESID 67 (D): HA 4.175 4.175 4.526 -0.351 RESID 67 (D): C 176.687 176.687 176.382 0.305 RESID 67 (D): CA 54.842 54.842 54.867 -0.025 RESID 67 (D): CB 40.957 40.957 41.873 -0.916 RESID 67 (D): H 7.999 7.999 8.194 -0.195 RESID 68 (S): N 114.794 114.794 113.519 1.275 RESID 68 (S): HA 4.145 4.145 4.772 -0.627 RESID 68 (S): C 178.056 178.056 174.170 3.886 RESID 68 (S): CA 59.397 59.397 56.224 3.173 RESID 68 (S): CB 63.682 63.682 65.017 -1.335 RESID 68 (S): H 7.797 7.797 8.131 -0.334 RESID 69 (F): N 120.277 120.277 122.824 -2.547 RESID 69 (F): HA 4.474 4.474 4.562 -0.088 RESID 69 (F): C 176.959 176.959 174.741 2.218 RESID 69 (F): CA 58.048 58.048 58.408 -0.360 RESID 69 (F): H 7.850 7.850 8.471 -0.621 RESID 70 (Y): N 121.023 121.023 121.219 -0.196 RESID 70 (Y): HA 4.494 4.494 3.938 0.556 RESID 70 (Y): C 174.330 174.330 174.845 -0.515 RESID 70 (Y): CA 56.491 56.491 57.263 -0.772 RESID 70 (Y): CB 37.727 37.727 39.014 -1.286 RESID 70 (Y): H 7.818 7.818 8.089 -0.271 RESID 71 (Q): N 119.046 119.046 118.544 0.502 RESID 71 (Q): HA 4.085 4.085 4.014 0.071 RESID 71 (Q): C 175.830 175.830 174.046 1.784 RESID 71 (Q): CA 56.485 56.485 56.214 0.272 RESID 71 (Q): CB 30.291 30.291 26.132 4.159 RESID 71 (Q): H 8.352 8.352 8.097 0.255 RESID 72 (F): N 117.779 117.779 118.268 -0.489 RESID 72 (F): HA 4.850 4.850 4.519 0.331 RESID 72 (F): C 176.323 176.323 175.521 0.802 RESID 72 (F): CA 57.157 57.157 55.550 1.607 RESID 72 (F): CB 41.106 41.106 40.692 0.414 RESID 72 (F): H 7.901 7.901 7.721 0.180 RESID 73 (S): N 114.707 114.707 117.603 -2.896 RESID 73 (S): HA 5.469 5.469 4.242 1.227 RESID 73 (S): C 175.151 175.151 173.942 1.209 RESID 73 (S): CA 57.026 57.026 59.817 -2.791 RESID 73 (S): CB 65.963 65.963 63.323 2.640 RESID 73 (S): H 8.744 8.744 8.736 0.008 RESID 74 (C): N 124.143 124.143 116.715 7.428 RESID 74 (C): HA 4.391 4.391 4.561 -0.170 RESID 74 (C): C 174.848 174.848 174.906 -0.058 RESID 74 (C): CA 59.743 59.743 57.457 2.286 RESID 74 (C): CB 30.581 30.581 29.157 1.424 RESID 74 (C): H 9.154 9.154 7.599 1.555 RESID 75 (N): HA 4.501 4.501 4.151 0.350 RESID 75 (N): C 173.664 173.664 176.938 -3.274 RESID 75 (N): CA 55.316 55.316 55.871 -0.555 RESID 75 (N): CB 36.774 36.774 38.117 -1.343 RESID 76 (I): N 123.143 123.143 119.476 3.667 RESID 76 (I): HA 3.908 3.908 3.905 0.003 RESID 76 (I): CA 63.223 63.223 64.648 -1.425 RESID 76 (I): CB 38.269 38.269 37.716 0.553 RESID 76 (I): H 8.921 8.921 8.300 0.621 RESID 77 (C): N 116.298 116.298 118.469 -2.171 RESID 77 (C): HA 5.159 5.159 3.992 1.167 RESID 77 (C): C 174.401 174.401 176.935 -2.534 RESID 77 (C): CA 58.394 58.394 61.821 -3.427 RESID 77 (C): CB 32.743 32.743 27.088 5.655 RESID 77 (C): H 8.243 8.243 7.440 0.803 RESID 78 (G): N 113.607 113.607 111.541 2.066 RESID 78 (G): C 176.862 176.862 176.440 0.422 RESID 78 (G): CA 46.321 46.321 49.244 -2.923 RESID 78 (G): H 8.060 8.060 7.126 0.934 RESID 79 (K): N 123.134 123.134 120.711 2.423 RESID 79 (K): HA 3.950 3.950 3.840 0.110 RESID 79 (K): C 176.484 176.484 178.136 -1.652 RESID 79 (K): CA 58.342 58.342 60.726 -2.384 RESID 79 (K): CB 33.770 33.770 31.646 2.124 RESID 79 (K): H 7.977 7.977 8.214 -0.237 RESID 80 (K): N 121.440 121.440 118.925 2.515 RESID 80 (K): HA 4.884 4.884 4.005 0.879 RESID 80 (K): C 173.961 173.961 178.265 -4.304 RESID 80 (K): CA 55.524 55.524 59.270 -3.746 RESID 80 (K): CB 35.024 35.024 31.579 3.445 RESID 80 (K): H 7.918 7.918 7.594 0.324 RESID 81 (F): N 116.724 116.724 119.989 -3.265 RESID 81 (F): HA 4.598 4.598 4.316 0.282 RESID 81 (F): C 174.541 174.541 177.950 -3.409 RESID 81 (F): CA 57.359 57.359 61.970 -4.611 RESID 81 (F): CB 44.738 44.738 39.409 5.329 RESID 81 (F): H 8.725 8.725 7.863 0.862 RESID 82 (E): N 120.474 120.474 118.836 1.638 RESID 82 (E): HA 4.155 4.155 4.357 -0.202 RESID 82 (E): C 175.832 175.832 177.923 -2.091 RESID 82 (E): CA 57.900 57.900 59.123 -1.223 RESID 82 (E): CB 30.829 30.829 29.822 1.008 RESID 82 (E): H 8.775 8.775 8.457 0.318 RESID 83 (K): N 114.607 114.607 118.055 -3.448 RESID 83 (K): HA 4.607 4.607 4.213 0.394 RESID 83 (K): C 174.585 174.585 177.661 -3.076 RESID 83 (K): CA 54.369 54.369 58.861 -4.492 RESID 83 (K): CB 35.540 35.540 32.383 3.157 RESID 83 (K): H 7.547 7.547 7.598 -0.051 RESID 84 (K): N 124.921 124.921 116.022 8.899 RESID 84 (K): HA 3.073 3.073 4.395 -1.322 RESID 84 (K): C 176.545 176.545 178.158 -1.613 RESID 84 (K): CA 59.680 59.680 57.626 2.054 RESID 84 (K): CB 31.920 31.920 33.290 -1.370 RESID 84 (K): H 8.162 8.162 7.477 0.685 RESID 85 (D): N 116.468 116.468 117.845 -1.377 RESID 85 (D): HA 4.192 4.192 4.499 -0.307 RESID 85 (D): C 176.385 176.385 174.867 1.518 RESID 85 (D): CA 56.789 56.789 54.894 1.895 RESID 85 (D): CB 39.780 39.780 41.309 -1.530 RESID 85 (D): H 8.682 8.682 8.097 0.585 RESID 86 (S): N 114.601 114.601 116.619 -2.018 RESID 86 (S): HA 4.183 4.183 4.816 -0.633 RESID 86 (S): C 179.169 179.169 172.702 6.467 RESID 86 (S): CA 60.939 60.939 55.951 4.988 RESID 86 (S): CB 62.823 62.823 65.377 -2.554 RESID 86 (S): H 7.200 7.200 7.529 -0.329 RESID 87 (V): HA 2.698 2.698 4.179 -1.481 RESID 87 (V): C 178.806 178.806 174.422 4.384 RESID 87 (V): CA 66.028 66.028 62.377 3.651 RESID 87 (V): CB 31.461 31.461 30.277 1.184 RESID 88 (V): N 120.424 120.424 119.294 1.130 RESID 88 (V): HA 3.485 3.485 4.364 -0.879 RESID 88 (V): C 176.208 176.208 174.642 1.566 RESID 88 (V): CA 66.735 66.735 61.659 5.076 RESID 88 (V): CB 31.948 31.948 34.847 -2.899 RESID 88 (V): H 7.190 7.190 7.794 -0.604 N HA C CA CB H RESID 11 (M): -2.769 -0.157 ----- 0.309 -1.068 -0.015 RESID 12 (R): 1.673 -0.422 ----- -0.439 -0.188 -0.492 RESID 13 (D): 0.162 -0.146 1.797 0.486 0.269 0.374 RESID 14 (Y): 1.523 -0.253 -1.733 -0.090 -3.528 -0.005 RESID 15 (I): 2.828 0.375 0.388 -2.107 0.886 -0.283 RESID 16 (C): 12.775 -0.351 0.138 3.070 -0.461 1.359 RESID 17 (E): 9.511 0.907 -2.072 0.456 -1.384 2.026 RESID 18 (Y): 0.978 0.015 -1.017 -1.206 -0.846 0.719 RESID 19 (C): -1.932 0.979 -0.892 -3.562 5.046 -0.287 RESID 20 (A): 0.857 0.663 -1.303 0.088 -1.471 1.015 RESID 21 (R): 1.706 0.079 -3.405 -0.756 2.286 0.331 RESID 22 (A): 2.824 1.345 -3.102 -5.367 3.143 0.511 RESID 23 (F): -1.320 0.535 -3.358 -4.359 4.256 1.345 RESID 24 (K): 3.386 0.400 -0.911 -1.911 0.784 0.954 RESID 25 (S): -5.234 0.311 -0.503 -5.628 2.770 0.057 RESID 26 (S): 7.057 ----- 0.104 -0.119 0.276 0.836 RESID 27 (H): ----- -0.065 -3.007 1.602 0.237 ----- RESID 28 (N): 0.884 -0.402 ----- 1.204 -1.086 0.287 RESID 29 (L): -2.606 -0.666 0.174 2.877 ----- -0.674 RESID 30 (A): -2.081 -0.406 1.878 4.000 -0.539 0.427 RESID 31 (V): -2.023 -0.980 2.591 4.275 1.647 -0.042 RESID 32 (H): ----- -0.244 5.737 2.360 -1.673 ----- RESID 33 (R): -4.234 -0.998 4.576 4.735 1.686 0.548 RESID 34 (M): -6.224 -0.911 1.066 4.147 -4.106 -1.245 RESID 35 (I): -11.660 -0.559 2.552 2.790 -0.316 -1.163 RESID 36 (H): -9.794 -0.220 4.706 -0.605 -1.879 -1.634 RESID 37 (T): -4.020 0.148 3.204 0.382 -1.769 -0.482 RESID 38 (G): 0.993 ----- 1.260 2.609 ----- 0.715 RESID 39 (E): -3.667 0.062 -0.133 -1.403 ----- -0.779 RESID 40 (K): -3.798 -0.037 -0.106 -0.567 -3.002 0.379 RESID 41 (P): ----- -0.493 0.724 0.660 -0.486 ----- RESID 42 (L): -5.737 -0.071 ----- 2.203 -1.308 0.080 RESID 43 (Q): -3.108 0.985 1.020 -2.384 5.112 -0.220 RESID 44 (C): 9.347 -0.318 0.594 1.782 0.206 1.963 RESID 45 (E): 7.854 0.145 -2.889 -0.637 0.969 0.538 RESID 46 (I): 3.022 -0.344 -0.349 -0.292 1.482 0.506 RESID 47 (C): -0.681 0.650 -0.597 -3.393 5.454 0.904 RESID 48 (G): 1.639 ----- 0.463 -2.443 ----- 0.332 RESID 49 (F): 6.271 0.224 -1.756 -1.740 2.721 0.346 RESID 50 (T): 5.859 0.915 -3.222 -4.700 3.431 0.023 RESID 51 (C): -5.464 0.716 -3.840 -6.751 2.523 0.093 RESID 52 (R): ----- 0.342 -4.953 -2.581 1.478 ----- RESID 53 (Q): -1.446 0.711 ----- -3.758 2.520 -0.196 RESID 54 (K): 8.464 -0.295 -2.304 1.297 -0.090 1.803 RESID 55 (A): -1.000 -0.388 -0.992 2.772 0.614 1.857 RESID 56 (S): -3.375 0.330 1.868 -0.260 -0.387 -0.347 RESID 57 (L): 6.024 0.014 2.916 0.809 -0.293 -0.089 RESID 58 (N): 2.803 -0.688 0.786 2.620 -0.680 0.158 RESID 59 (W): -1.100 -0.169 1.566 0.730 -0.249 0.467 RESID 60 (H): 0.993 -0.832 1.057 4.202 -3.272 0.354 RESID 61 (M): -1.765 -0.378 1.968 2.085 -3.260 0.479 RESID 62 (K): -0.242 0.243 0.421 -0.429 -1.366 -0.782 RESID 63 (K): 1.284 -0.531 3.993 2.307 -2.663 -0.352 RESID 64 (H): -6.325 0.081 5.597 0.783 -3.434 -1.302 RESID 65 (D): -4.225 -0.462 0.179 2.628 -1.353 -1.123 RESID 66 (A): -7.667 0.042 -3.340 -1.056 -0.038 -0.652 RESID 67 (D): -1.142 -0.351 0.305 -0.025 -0.916 -0.195 RESID 68 (S): 1.275 -0.627 3.886 3.173 -1.335 -0.334 RESID 69 (F): -2.547 -0.088 2.218 -0.360 ----- -0.621 RESID 70 (Y): -0.196 0.556 -0.515 -0.772 -1.286 -0.271 RESID 71 (Q): 0.502 0.071 1.784 0.272 4.159 0.255 RESID 72 (F): -0.489 0.331 0.802 1.607 0.414 0.180 RESID 73 (S): -2.896 1.227 1.209 -2.791 2.640 0.008 RESID 74 (C): 7.428 -0.170 -0.058 2.286 1.424 1.555 RESID 75 (N): ----- 0.350 -3.274 -0.555 -1.343 ----- RESID 76 (I): 3.667 0.003 ----- -1.425 0.553 0.621 RESID 77 (C): -2.171 1.167 -2.534 -3.427 5.655 0.803 RESID 78 (G): 2.066 ----- 0.422 -2.923 ----- 0.934 RESID 79 (K): 2.423 0.110 -1.652 -2.384 2.124 -0.237 RESID 80 (K): 2.515 0.879 -4.304 -3.746 3.445 0.324 RESID 81 (F): -3.265 0.282 -3.409 -4.611 5.329 0.862 RESID 82 (E): 1.638 -0.202 -2.091 -1.223 1.008 0.318 RESID 83 (K): -3.448 0.394 -3.076 -4.492 3.157 -0.051 RESID 84 (K): 8.899 -1.322 -1.613 2.054 -1.370 0.685 RESID 85 (D): -1.377 -0.307 1.518 1.895 -1.530 0.585 RESID 86 (S): -2.018 -0.633 6.467 4.988 -2.554 -0.329 RESID 87 (V): ----- -1.481 4.384 3.651 1.184 ----- RESID 88 (V): 1.130 -0.879 1.566 5.076 -2.899 -0.604 DATA CS_STAT_INFO N RMS: 4.582 ppm Count: 72 Average Difference: -0.128 +/- 4.613 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 81 Average Difference: 0.015 +/- 0.573 ppm DATA CS_STAT_INFO C RMS: 2.553 ppm Count: 72 Average Difference: -0.133 +/- 2.568 ppm DATA CS_STAT_INFO CA RMS: 2.724 ppm Count: 79 Average Difference: 0.001 +/- 2.741 ppm DATA CS_STAT_INFO CB RMS: 2.376 ppm Count: 73 Average Difference: -0.330 +/- 2.369 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 72 Average Difference: -0.196 +/- 0.765 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.942 -0.322 RESID 10 (H): CA 56.302 56.302 54.865 1.437 RESID 10 (H): CB 30.312 30.312 31.757 -1.445 RESID 11 (M): N 121.464 121.464 123.291 -1.827 RESID 11 (M): HA 4.387 4.387 4.692 -0.305 RESID 11 (M): CA 55.835 55.835 55.488 0.347 RESID 11 (M): CB 32.794 32.794 34.561 -1.767 RESID 11 (M): H 8.178 8.178 7.980 0.198 RESID 12 (R): N 121.614 121.614 122.468 -0.854 RESID 12 (R): HA 4.244 4.244 4.269 -0.025 RESID 12 (R): CA 55.802 55.802 57.343 -1.540 RESID 12 (R): CB 31.110 31.110 30.652 0.458 RESID 12 (R): H 8.209 8.209 8.537 -0.328 RESID 13 (D): N 119.634 119.634 117.831 1.803 RESID 13 (D): HA 4.667 4.667 4.646 0.021 RESID 13 (D): C 175.723 175.723 174.041 1.682 RESID 13 (D): CA 54.112 54.112 53.552 0.560 RESID 13 (D): CB 42.459 42.459 42.532 -0.073 RESID 13 (D): H 7.858 7.858 7.531 0.327 RESID 14 (Y): N 120.932 120.932 119.540 1.392 RESID 14 (Y): HA 4.534 4.534 4.753 -0.219 RESID 14 (Y): C 174.767 174.767 176.205 -1.438 RESID 14 (Y): CA 57.521 57.521 57.704 -0.183 RESID 14 (Y): CB 38.608 38.608 42.407 -3.799 RESID 14 (Y): H 8.676 8.676 8.545 0.131 RESID 15 (I): N 124.585 124.585 124.678 -0.093 RESID 15 (I): HA 4.714 4.714 4.099 0.615 RESID 15 (I): C 175.178 175.178 175.562 -0.384 RESID 15 (I): CA 59.647 59.647 62.491 -2.844 RESID 15 (I): CB 39.969 39.969 38.673 1.296 RESID 15 (I): H 8.479 8.479 8.652 -0.173 RESID 16 (C): N 129.411 129.411 113.974 15.437 RESID 16 (C): HA 4.334 4.334 4.555 -0.221 RESID 16 (C): C 174.675 174.675 175.458 -0.783 RESID 16 (C): CA 61.303 61.303 56.795 4.508 RESID 16 (C): CB 30.233 30.233 29.568 0.665 RESID 16 (C): H 9.141 9.141 7.770 1.371 RESID 17 (E): N 133.830 133.830 128.768 5.062 RESID 17 (E): HA 4.200 4.200 2.949 1.251 RESID 17 (E): C 175.826 175.826 177.890 -2.064 RESID 17 (E): CA 58.616 58.616 59.809 -1.193 RESID 17 (E): CB 28.133 28.133 29.156 -1.023 RESID 17 (E): H 10.744 10.744 8.883 1.861 RESID 18 (Y): N 121.850 121.850 122.199 -0.349 RESID 18 (Y): HA 4.316 4.316 4.276 0.040 RESID 18 (Y): C 176.782 176.782 177.434 -0.652 RESID 18 (Y): CA 60.371 60.371 61.438 -1.067 RESID 18 (Y): CB 37.374 37.374 38.648 -1.274 RESID 18 (Y): H 9.190 9.190 7.800 1.390 RESID 19 (C): N 116.138 116.138 118.321 -2.183 RESID 19 (C): HA 5.111 5.111 4.162 0.949 RESID 19 (C): C 176.019 176.019 177.171 -1.152 RESID 19 (C): CA 58.721 58.721 61.735 -3.014 RESID 19 (C): CB 32.573 32.573 28.132 4.441 RESID 19 (C): H 7.999 7.999 7.532 0.467 RESID 20 (A): N 122.058 122.058 122.704 -0.646 RESID 20 (A): HA 4.140 4.140 3.545 0.595 RESID 20 (A): C 177.014 177.014 178.195 -1.181 RESID 20 (A): CA 54.584 54.584 54.601 -0.017 RESID 20 (A): CB 17.127 17.127 18.664 -1.537 RESID 20 (A): H 8.067 8.067 7.526 0.541 RESID 21 (R): N 121.286 121.286 119.815 1.471 RESID 21 (R): HA 4.003 4.003 3.999 0.004 RESID 21 (R): C 175.133 175.133 178.469 -3.336 RESID 21 (R): CA 58.236 58.236 59.186 -0.950 RESID 21 (R): CB 31.677 31.677 29.288 2.389 RESID 21 (R): H 7.947 7.947 7.942 0.005 RESID 22 (A): N 123.966 123.966 120.415 3.551 RESID 22 (A): HA 5.008 5.008 3.746 1.262 RESID 22 (A): C 175.750 175.750 179.229 -3.479 RESID 22 (A): CA 50.811 50.811 55.593 -4.782 RESID 22 (A): CB 21.928 21.928 17.903 4.025 RESID 22 (A): H 7.968 7.968 7.613 0.355 RESID 23 (F): N 118.728 118.728 119.965 -1.237 RESID 23 (F): HA 4.678 4.678 4.206 0.472 RESID 23 (F): C 173.852 173.852 178.610 -4.758 RESID 23 (F): CA 57.367 57.367 61.543 -4.176 RESID 23 (F): CB 43.458 43.458 39.238 4.220 RESID 23 (F): H 9.004 9.004 7.505 1.499 RESID 24 (K): N 119.176 119.176 118.723 0.453 RESID 24 (K): HA 4.709 4.709 4.227 0.482 RESID 24 (K): C 176.934 176.934 178.427 -1.493 RESID 24 (K): CA 56.482 56.482 58.916 -2.433 RESID 24 (K): CB 33.111 33.111 32.019 1.092 RESID 24 (K): H 9.211 9.211 8.478 0.733 RESID 25 (S): N 110.950 110.950 114.140 -3.190 RESID 25 (S): HA 4.566 4.566 4.301 0.265 RESID 25 (S): C 175.671 175.671 175.182 0.489 RESID 25 (S): CA 55.683 55.683 59.151 -3.468 RESID 25 (S): CB 66.490 66.490 62.916 3.574 RESID 25 (S): H 7.474 7.474 7.496 -0.022 RESID 26 (S): N 119.411 119.411 112.841 6.570 RESID 26 (S): C 176.269 176.269 175.293 0.976 RESID 26 (S): CA 60.616 60.616 59.179 1.437 RESID 26 (S): CB 61.758 61.758 61.774 -0.016 RESID 26 (S): H 8.487 8.487 7.312 1.175 RESID 27 (H): HA 4.258 4.258 4.597 -0.339 RESID 27 (H): C 173.658 173.658 176.132 -2.474 RESID 27 (H): CA 59.581 59.581 56.658 2.923 RESID 27 (H): CB 29.913 29.913 29.848 0.065 RESID 28 (N): N 117.126 117.126 115.575 1.551 RESID 28 (N): HA 4.216 4.216 4.696 -0.480 RESID 28 (N): CA 55.547 55.547 52.710 2.837 RESID 28 (N): CB 37.634 37.634 36.365 1.269 RESID 28 (N): H 7.681 7.681 7.319 0.362 RESID 29 (L): N 121.121 121.121 123.403 -2.282 RESID 29 (L): HA 3.177 3.177 4.120 -0.943 RESID 29 (L): C 176.205 176.205 176.507 -0.302 RESID 29 (L): CA 57.893 57.893 54.820 3.073 RESID 29 (L): H 7.300 7.300 7.504 -0.204 RESID 30 (A): N 122.058 122.058 121.588 0.470 RESID 30 (A): HA 3.917 3.917 4.190 -0.273 RESID 30 (A): C 178.363 178.363 176.709 1.654 RESID 30 (A): CA 55.487 55.487 51.626 3.861 RESID 30 (A): CB 17.947 17.947 18.542 -0.595 RESID 30 (A): H 7.987 7.987 8.228 -0.241 RESID 31 (V): N 116.442 116.442 118.549 -2.107 RESID 31 (V): HA 3.556 3.556 3.869 -0.313 RESID 31 (V): C 176.352 176.352 174.207 2.145 RESID 31 (V): CA 65.936 65.936 61.929 4.007 RESID 31 (V): CB 32.281 32.281 31.007 1.274 RESID 31 (V): H 7.636 7.636 7.732 -0.096 RESID 32 (H): HA 4.125 4.125 4.424 -0.299 RESID 32 (H): C 180.696 180.696 174.828 5.868 RESID 32 (H): CA 59.377 59.377 57.195 2.182 RESID 32 (H): CB 28.332 28.332 30.224 -1.892 RESID 33 (R): N 115.795 115.795 119.320 -3.525 RESID 33 (R): HA 3.658 3.658 4.687 -1.029 RESID 33 (R): C 178.735 178.735 174.546 4.189 RESID 33 (R): CA 60.012 60.012 55.827 4.185 RESID 33 (R): CB 31.144 31.144 32.439 -1.295 RESID 33 (R): H 8.633 8.633 7.734 0.899 RESID 34 (M): N 115.672 115.672 119.758 -4.086 RESID 34 (M): HA 4.211 4.211 5.189 -0.978 RESID 34 (M): C 176.427 176.427 175.314 1.113 RESID 34 (M): CA 57.866 57.866 53.777 4.089 RESID 34 (M): CB 32.221 32.221 37.304 -5.083 RESID 34 (M): H 7.057 7.057 8.342 -1.285 RESID 35 (I): N 116.381 116.381 125.275 -8.894 RESID 35 (I): HA 3.904 3.904 4.252 -0.348 RESID 35 (I): C 177.504 177.504 175.072 2.432 RESID 35 (I): CA 63.402 63.402 61.784 1.618 RESID 35 (I): CB 37.724 37.724 37.738 -0.014 RESID 35 (I): H 7.811 7.811 8.864 -1.053 RESID 36 (H): N 117.423 117.423 127.977 -10.554 RESID 36 (H): HA 4.481 4.481 4.807 -0.326 RESID 36 (H): C 178.413 178.413 173.450 4.963 RESID 36 (H): CA 55.260 55.260 55.389 -0.129 RESID 36 (H): CB 28.066 28.066 29.296 -1.230 RESID 36 (H): H 7.247 7.247 8.848 -1.601 RESID 37 (T): N 110.804 110.804 118.291 -7.487 RESID 37 (T): HA 4.160 4.160 4.432 -0.272 RESID 37 (T): C 177.179 177.179 174.280 2.899 RESID 37 (T): CA 62.791 62.791 62.935 -0.144 RESID 37 (T): CB 69.712 69.712 70.758 -1.046 RESID 37 (T): H 7.553 7.553 8.130 -0.577 RESID 38 (G): N 110.842 110.842 111.581 -0.739 RESID 38 (G): C 175.821 175.821 175.313 0.508 RESID 38 (G): CA 45.403 45.403 43.008 2.395 RESID 38 (G): H 8.195 8.195 7.556 0.639 RESID 39 (E): N 120.441 120.441 124.459 -4.018 RESID 39 (E): HA 4.238 4.238 4.335 -0.097 RESID 39 (E): C 175.390 175.390 175.420 -0.030 RESID 39 (E): CA 56.572 56.572 57.915 -1.343 RESID 39 (E): H 7.953 7.953 8.821 -0.868 RESID 40 (K): N 123.624 123.624 127.436 -3.812 RESID 40 (K): HA 4.534 4.534 4.545 -0.011 RESID 40 (K): C 174.124 174.124 174.424 -0.300 RESID 40 (K): CA 54.236 54.236 54.288 -0.051 RESID 40 (K): CB 32.769 32.769 35.726 -2.957 RESID 40 (K): H 8.321 8.321 7.898 0.423 RESID 41 (P): HA 4.404 4.404 5.002 -0.598 RESID 41 (P): C 176.103 176.103 176.084 0.019 RESID 41 (P): CA 63.174 63.174 62.798 0.376 RESID 41 (P): CB 32.306 32.306 32.346 -0.040 RESID 42 (L): N 122.177 122.177 127.327 -5.150 RESID 42 (L): HA 4.381 4.381 4.515 -0.134 RESID 42 (L): CA 54.626 54.626 51.866 2.760 RESID 42 (L): CB 42.719 42.719 45.975 -3.256 RESID 42 (L): H 8.293 8.293 8.718 -0.425 RESID 43 (Q): N 119.188 119.188 118.906 0.282 RESID 43 (Q): HA 5.181 5.181 4.453 0.728 RESID 43 (Q): C 176.325 176.325 175.281 1.044 RESID 43 (Q): CA 53.898 53.898 55.803 -1.905 RESID 43 (Q): CB 32.969 32.969 29.460 3.509 RESID 43 (Q): H 8.180 8.180 8.548 -0.368 RESID 44 (C): N 127.346 127.346 119.040 8.306 RESID 44 (C): HA 4.453 4.453 4.646 -0.193 RESID 44 (C): C 175.677 175.677 175.712 -0.035 RESID 44 (C): CA 59.437 59.437 57.885 1.552 RESID 44 (C): CB 30.721 30.721 29.344 1.377 RESID 44 (C): H 9.299 9.299 7.935 1.364 RESID 45 (E): N 131.846 131.846 123.720 8.126 RESID 45 (E): HA 4.178 4.178 4.057 0.121 RESID 45 (E): C 174.655 174.655 177.705 -3.050 RESID 45 (E): CA 58.342 58.342 59.428 -1.085 RESID 45 (E): CB 29.819 29.819 28.844 0.975 RESID 45 (E): H 9.602 9.602 9.093 0.509 RESID 46 (I): N 121.898 121.898 120.920 0.978 RESID 46 (I): HA 3.840 3.840 3.847 -0.007 RESID 46 (I): C 177.404 177.404 178.349 -0.945 RESID 46 (I): CA 63.494 63.494 64.531 -1.037 RESID 46 (I): CB 38.461 38.461 36.709 1.752 RESID 46 (I): H 8.973 8.973 8.781 0.192 RESID 47 (C): N 117.274 117.274 117.125 0.149 RESID 47 (C): HA 5.231 5.231 4.356 0.875 RESID 47 (C): C 176.087 176.087 176.176 -0.089 RESID 47 (C): CA 58.455 58.455 62.096 -3.641 RESID 47 (C): CB 33.590 33.590 27.246 6.344 RESID 47 (C): H 8.432 8.432 8.490 -0.058 RESID 48 (G): N 112.655 112.655 107.281 5.374 RESID 48 (G): C 177.177 177.177 176.406 0.771 RESID 48 (G): CA 46.253 46.253 47.501 -1.248 RESID 48 (G): H 8.016 8.016 7.590 0.426 RESID 49 (F): N 125.000 125.000 120.117 4.883 RESID 49 (F): HA 4.272 4.272 4.103 0.169 RESID 49 (F): C 176.313 176.313 178.051 -1.738 RESID 49 (F): CA 59.750 59.750 61.378 -1.628 RESID 49 (F): CB 41.278 41.278 38.357 2.921 RESID 49 (F): H 8.333 8.333 8.283 0.050 RESID 50 (T): N 118.297 118.297 111.262 7.035 RESID 50 (T): HA 5.150 5.150 4.246 0.904 RESID 50 (T): C 173.480 173.480 176.600 -3.120 RESID 50 (T): CA 59.186 59.186 64.034 -4.848 RESID 50 (T): CB 71.954 71.954 69.005 2.949 RESID 50 (T): H 7.336 7.336 7.959 -0.623 RESID 51 (C): N 115.101 115.101 120.251 -5.150 RESID 51 (C): HA 4.540 4.540 4.234 0.306 RESID 51 (C): C 173.381 173.381 176.754 -3.373 RESID 51 (C): CA 56.305 56.305 62.360 -6.055 RESID 51 (C): CB 30.578 30.578 28.710 1.868 RESID 51 (C): H 8.318 8.318 7.682 0.636 RESID 52 (R): HA 4.566 4.566 4.341 0.225 RESID 52 (R): C 172.494 172.494 177.617 -5.123 RESID 52 (R): CA 56.923 56.923 59.432 -2.509 RESID 52 (R): CB 31.891 31.891 30.541 1.350 RESID 53 (Q): N 115.534 115.534 119.620 -4.086 RESID 53 (Q): HA 4.719 4.719 3.937 0.782 RESID 53 (Q): CA 54.637 54.637 58.896 -4.259 RESID 53 (Q): CB 30.904 30.904 28.041 2.863 RESID 53 (Q): H 7.649 7.649 7.722 -0.073 RESID 54 (K): N 127.065 127.065 119.087 7.978 RESID 54 (K): HA 3.771 3.771 3.914 -0.143 RESID 54 (K): C 176.035 176.035 179.063 -3.028 RESID 54 (K): CA 59.833 59.833 58.876 0.957 RESID 54 (K): CB 32.087 32.087 31.080 1.007 RESID 54 (K): H 9.132 9.132 8.261 0.871 RESID 55 (A): N 120.230 120.230 120.258 -0.028 RESID 55 (A): HA 4.135 4.135 4.299 -0.164 RESID 55 (A): C 176.728 176.728 179.680 -2.952 RESID 55 (A): CA 55.456 55.456 54.450 1.006 RESID 55 (A): CB 18.224 18.224 18.719 -0.495 RESID 55 (A): H 9.016 9.016 7.032 1.984 RESID 56 (S): N 112.225 112.225 115.627 -3.402 RESID 56 (S): HA 4.509 4.509 4.333 0.176 RESID 56 (S): C 178.309 178.309 176.230 2.079 RESID 56 (S): CA 61.172 61.172 60.521 0.651 RESID 56 (S): CB 62.925 62.925 63.191 -0.266 RESID 56 (S): H 7.097 7.097 7.868 -0.771 RESID 57 (L): N 126.317 126.317 119.027 7.290 RESID 57 (L): HA 4.327 4.327 4.138 0.189 RESID 57 (L): C 180.642 180.642 176.276 4.366 RESID 57 (L): CA 58.038 58.038 55.840 2.198 RESID 57 (L): CB 41.443 41.443 42.409 -0.966 RESID 57 (L): H 7.667 7.667 7.798 -0.131 RESID 58 (N): N 118.325 118.325 114.692 3.633 RESID 58 (N): HA 4.364 4.364 4.652 -0.288 RESID 58 (N): C 176.770 176.770 175.827 0.943 RESID 58 (N): CA 56.457 56.457 53.657 2.800 RESID 58 (N): CB 37.852 37.852 38.119 -0.267 RESID 58 (N): H 8.533 8.533 7.712 0.821 RESID 59 (W): N 119.802 119.802 124.329 -4.527 RESID 59 (W): HA 4.349 4.349 4.394 -0.045 RESID 59 (W): C 178.160 178.160 176.382 1.778 RESID 59 (W): CA 60.432 60.432 58.720 1.712 RESID 59 (W): CB 29.304 29.304 29.192 0.112 RESID 59 (W): H 7.914 7.914 8.776 -0.862 RESID 60 (H): N 119.175 119.175 117.375 1.800 RESID 60 (H): HA 3.675 3.675 4.390 -0.715 RESID 60 (H): C 174.721 174.721 174.498 0.223 RESID 60 (H): CA 60.038 60.038 56.525 3.513 RESID 60 (H): CB 28.143 28.143 31.099 -2.956 RESID 60 (H): H 8.131 8.131 7.481 0.650 RESID 61 (M): N 114.602 114.602 118.070 -3.468 RESID 61 (M): HA 4.127 4.127 4.816 -0.689 RESID 61 (M): C 178.337 178.337 175.782 2.555 RESID 61 (M): CA 57.177 57.177 54.113 3.064 RESID 61 (M): CB 30.085 30.085 31.791 -1.706 RESID 61 (M): H 8.448 8.448 7.867 0.581 RESID 62 (K): N 118.858 118.858 122.082 -3.224 RESID 62 (K): HA 3.998 3.998 3.908 0.090 RESID 62 (K): C 176.716 176.716 176.440 0.276 RESID 62 (K): CA 58.512 58.512 59.052 -0.540 RESID 62 (K): CB 31.694 31.694 33.050 -1.356 RESID 62 (K): H 7.285 7.285 8.655 -1.370 RESID 63 (K): N 117.683 117.683 117.507 0.176 RESID 63 (K): HA 3.793 3.793 4.595 -0.802 RESID 63 (K): C 179.150 179.150 174.903 4.247 RESID 63 (K): CA 57.827 57.827 54.898 2.929 RESID 63 (K): CB 31.272 31.272 35.085 -3.813 RESID 63 (K): H 7.516 7.516 7.544 -0.028 RESID 64 (H): N 115.200 115.200 120.814 -5.614 RESID 64 (H): HA 4.708 4.708 4.834 -0.126 RESID 64 (H): C 178.727 178.727 173.557 5.170 RESID 64 (H): CA 55.628 55.628 55.031 0.597 RESID 64 (H): CB 28.782 28.782 32.998 -4.216 RESID 64 (H): H 7.155 7.155 8.516 -1.361 RESID 65 (D): N 120.441 120.441 123.212 -2.771 RESID 65 (D): HA 4.503 4.503 4.856 -0.353 RESID 65 (D): C 177.648 177.648 176.336 1.312 RESID 65 (D): CA 55.296 55.296 53.297 2.000 RESID 65 (D): CB 41.122 41.122 41.465 -0.343 RESID 65 (D): H 7.653 7.653 8.696 -1.043 RESID 66 (A): N 123.184 123.184 129.735 -6.551 RESID 66 (A): HA 4.141 4.141 4.164 -0.023 RESID 66 (A): C 175.172 175.172 178.715 -3.543 RESID 66 (A): CA 53.693 53.693 54.516 -0.823 RESID 66 (A): CB 19.049 19.049 18.916 0.133 RESID 66 (A): H 8.088 8.088 8.613 -0.525 RESID 67 (D): N 117.608 117.608 119.606 -1.998 RESID 67 (D): HA 4.175 4.175 4.471 -0.296 RESID 67 (D): C 176.687 176.687 176.519 0.168 RESID 67 (D): CA 54.842 54.842 55.540 -0.698 RESID 67 (D): CB 40.957 40.957 41.354 -0.397 RESID 67 (D): H 7.999 7.999 8.271 -0.272 RESID 68 (S): N 114.794 114.794 112.460 2.334 RESID 68 (S): HA 4.145 4.145 4.796 -0.651 RESID 68 (S): C 178.056 178.056 174.387 3.669 RESID 68 (S): CA 59.397 59.397 56.443 2.954 RESID 68 (S): CB 63.682 63.682 65.104 -1.422 RESID 68 (S): H 7.797 7.797 7.814 -0.017 RESID 69 (F): N 120.277 120.277 121.754 -1.477 RESID 69 (F): HA 4.474 4.474 4.438 0.036 RESID 69 (F): C 176.959 176.959 174.369 2.590 RESID 69 (F): CA 58.048 58.048 58.164 -0.116 RESID 69 (F): H 7.850 7.850 8.415 -0.565 RESID 70 (Y): N 121.023 121.023 119.696 1.327 RESID 70 (Y): HA 4.494 4.494 3.971 0.523 RESID 70 (Y): C 174.330 174.330 174.593 -0.263 RESID 70 (Y): CA 56.491 56.491 57.431 -0.940 RESID 70 (Y): CB 37.727 37.727 39.196 -1.469 RESID 70 (Y): H 7.818 7.818 7.971 -0.153 RESID 71 (Q): N 119.046 119.046 118.189 0.857 RESID 71 (Q): HA 4.085 4.085 4.222 -0.137 RESID 71 (Q): C 175.830 175.830 174.409 1.421 RESID 71 (Q): CA 56.485 56.485 56.568 -0.083 RESID 71 (Q): CB 30.291 30.291 25.978 4.313 RESID 71 (Q): H 8.352 8.352 7.944 0.408 RESID 72 (F): N 117.779 117.779 119.809 -2.030 RESID 72 (F): HA 4.850 4.850 4.809 0.041 RESID 72 (F): C 176.323 176.323 176.067 0.256 RESID 72 (F): CA 57.157 57.157 56.003 1.154 RESID 72 (F): CB 41.106 41.106 42.543 -1.437 RESID 72 (F): H 7.901 7.901 7.750 0.151 RESID 73 (S): N 114.707 114.707 117.514 -2.807 RESID 73 (S): HA 5.469 5.469 4.434 1.035 RESID 73 (S): C 175.151 175.151 174.400 0.751 RESID 73 (S): CA 57.026 57.026 59.235 -2.209 RESID 73 (S): CB 65.963 65.963 64.092 1.871 RESID 73 (S): H 8.744 8.744 8.944 -0.200 RESID 74 (C): N 124.143 124.143 118.231 5.912 RESID 74 (C): HA 4.391 4.391 4.779 -0.388 RESID 74 (C): C 174.848 174.848 175.801 -0.953 RESID 74 (C): CA 59.743 59.743 58.095 1.648 RESID 74 (C): CB 30.581 30.581 29.089 1.492 RESID 74 (C): H 9.154 9.154 7.891 1.263 RESID 75 (N): HA 4.501 4.501 4.404 0.097 RESID 75 (N): C 173.664 173.664 176.865 -3.201 RESID 75 (N): CA 55.316 55.316 56.317 -1.001 RESID 75 (N): CB 36.774 36.774 38.049 -1.275 RESID 76 (I): N 123.143 123.143 119.696 3.447 RESID 76 (I): HA 3.908 3.908 3.916 -0.008 RESID 76 (I): CA 63.223 63.223 64.790 -1.567 RESID 76 (I): CB 38.269 38.269 37.429 0.840 RESID 76 (I): H 8.921 8.921 8.468 0.453 RESID 77 (C): N 116.298 116.298 119.140 -2.842 RESID 77 (C): HA 5.159 5.159 3.888 1.271 RESID 77 (C): C 174.401 174.401 176.300 -1.899 RESID 77 (C): CA 58.394 58.394 61.342 -2.948 RESID 77 (C): CB 32.743 32.743 27.099 5.644 RESID 77 (C): H 8.243 8.243 7.489 0.754 RESID 78 (G): N 113.607 113.607 111.586 2.021 RESID 78 (G): C 176.862 176.862 176.239 0.623 RESID 78 (G): CA 46.321 46.321 49.506 -3.185 RESID 78 (G): H 8.060 8.060 7.331 0.729 RESID 79 (K): N 123.134 123.134 120.093 3.041 RESID 79 (K): HA 3.950 3.950 3.793 0.157 RESID 79 (K): C 176.484 176.484 178.075 -1.591 RESID 79 (K): CA 58.342 58.342 60.759 -2.417 RESID 79 (K): CB 33.770 33.770 31.579 2.191 RESID 79 (K): H 7.977 7.977 8.002 -0.025 RESID 80 (K): N 121.440 121.440 119.776 1.664 RESID 80 (K): HA 4.884 4.884 3.963 0.921 RESID 80 (K): C 173.961 173.961 178.436 -4.475 RESID 80 (K): CA 55.524 55.524 59.468 -3.944 RESID 80 (K): CB 35.024 35.024 31.484 3.540 RESID 80 (K): H 7.918 7.918 7.499 0.419 RESID 81 (F): N 116.724 116.724 119.872 -3.148 RESID 81 (F): HA 4.598 4.598 4.281 0.317 RESID 81 (F): C 174.541 174.541 178.049 -3.508 RESID 81 (F): CA 57.359 57.359 61.993 -4.634 RESID 81 (F): CB 44.738 44.738 39.309 5.429 RESID 81 (F): H 8.725 8.725 7.920 0.805 RESID 82 (E): N 120.474 120.474 119.650 0.824 RESID 82 (E): HA 4.155 4.155 4.218 -0.063 RESID 82 (E): C 175.832 175.832 178.944 -3.112 RESID 82 (E): CA 57.900 57.900 59.826 -1.926 RESID 82 (E): CB 30.829 30.829 29.747 1.082 RESID 82 (E): H 8.775 8.775 8.215 0.560 RESID 83 (K): N 114.607 114.607 116.440 -1.833 RESID 83 (K): HA 4.607 4.607 4.195 0.412 RESID 83 (K): C 174.585 174.585 177.403 -2.818 RESID 83 (K): CA 54.369 54.369 58.809 -4.440 RESID 83 (K): CB 35.540 35.540 32.140 3.400 RESID 83 (K): H 7.547 7.547 7.898 -0.351 RESID 84 (K): N 124.921 124.921 116.570 8.351 RESID 84 (K): HA 3.073 3.073 4.283 -1.210 RESID 84 (K): C 176.545 176.545 178.036 -1.491 RESID 84 (K): CA 59.680 59.680 58.033 1.647 RESID 84 (K): CB 31.920 31.920 32.910 -0.990 RESID 84 (K): H 8.162 8.162 7.499 0.663 RESID 85 (D): N 116.468 116.468 117.880 -1.412 RESID 85 (D): HA 4.192 4.192 4.430 -0.238 RESID 85 (D): C 176.385 176.385 175.612 0.773 RESID 85 (D): CA 56.789 56.789 55.194 1.595 RESID 85 (D): CB 39.780 39.780 41.748 -1.968 RESID 85 (D): H 8.682 8.682 8.093 0.589 RESID 86 (S): N 114.601 114.601 116.809 -2.208 RESID 86 (S): HA 4.183 4.183 4.884 -0.701 RESID 86 (S): C 179.169 179.169 172.239 6.930 RESID 86 (S): CA 60.939 60.939 54.820 6.119 RESID 86 (S): CB 62.823 62.823 64.236 -1.413 RESID 86 (S): H 7.200 7.200 7.799 -0.599 RESID 87 (V): HA 2.698 2.698 4.092 -1.394 RESID 87 (V): C 178.806 178.806 174.936 3.870 RESID 87 (V): CA 66.028 66.028 62.370 3.658 RESID 87 (V): CB 31.461 31.461 31.077 0.384 RESID 88 (V): N 120.424 120.424 123.074 -2.650 RESID 88 (V): HA 3.485 3.485 4.410 -0.925 RESID 88 (V): C 176.208 176.208 175.038 1.170 RESID 88 (V): CA 66.735 66.735 61.170 5.565 RESID 88 (V): CB 31.948 31.948 32.429 -0.481 RESID 88 (V): H 7.190 7.190 8.129 -0.939 N HA C CA CB H RESID 11 (M): -1.827 -0.305 ----- 0.347 -1.767 0.198 RESID 12 (R): -0.854 -0.025 ----- -1.540 0.458 -0.328 RESID 13 (D): 1.803 0.021 1.682 0.560 -0.073 0.327 RESID 14 (Y): 1.392 -0.219 -1.438 -0.183 -3.799 0.131 RESID 15 (I): -0.093 0.615 -0.384 -2.844 1.296 -0.173 RESID 16 (C): 15.437 -0.221 -0.783 4.508 0.665 1.371 RESID 17 (E): 5.062 1.251 -2.064 -1.193 -1.023 1.861 RESID 18 (Y): -0.349 0.040 -0.652 -1.067 -1.274 1.390 RESID 19 (C): -2.183 0.949 -1.152 -3.014 4.441 0.467 RESID 20 (A): -0.646 0.595 -1.181 -0.017 -1.537 0.541 RESID 21 (R): 1.471 0.004 -3.336 -0.950 2.389 0.005 RESID 22 (A): 3.551 1.262 -3.479 -4.782 4.025 0.355 RESID 23 (F): -1.237 0.472 -4.758 -4.176 4.220 1.499 RESID 24 (K): 0.453 0.482 -1.493 -2.433 1.092 0.733 RESID 25 (S): -3.190 0.265 0.489 -3.468 3.574 -0.022 RESID 26 (S): 6.570 ----- 0.976 1.437 -0.016 1.175 RESID 27 (H): ----- -0.339 -2.474 2.923 0.065 ----- RESID 28 (N): 1.551 -0.480 ----- 2.837 1.269 0.362 RESID 29 (L): -2.282 -0.943 -0.302 3.073 ----- -0.204 RESID 30 (A): 0.470 -0.273 1.654 3.861 -0.595 -0.241 RESID 31 (V): -2.107 -0.313 2.145 4.007 1.274 -0.096 RESID 32 (H): ----- -0.299 5.868 2.182 -1.892 ----- RESID 33 (R): -3.525 -1.029 4.189 4.185 -1.295 0.899 RESID 34 (M): -4.086 -0.978 1.113 4.089 -5.083 -1.285 RESID 35 (I): -8.894 -0.348 2.432 1.618 -0.014 -1.053 RESID 36 (H): -10.554 -0.326 4.963 -0.129 -1.230 -1.601 RESID 37 (T): -7.487 -0.272 2.899 -0.144 -1.046 -0.577 RESID 38 (G): -0.739 ----- 0.508 2.395 ----- 0.639 RESID 39 (E): -4.018 -0.097 -0.030 -1.343 ----- -0.868 RESID 40 (K): -3.812 -0.011 -0.300 -0.051 -2.957 0.423 RESID 41 (P): ----- -0.598 0.019 0.376 -0.040 ----- RESID 42 (L): -5.150 -0.134 ----- 2.760 -3.256 -0.425 RESID 43 (Q): 0.282 0.728 1.044 -1.905 3.509 -0.368 RESID 44 (C): 8.306 -0.193 -0.035 1.552 1.377 1.364 RESID 45 (E): 8.126 0.121 -3.050 -1.085 0.975 0.509 RESID 46 (I): 0.978 -0.007 -0.945 -1.037 1.752 0.192 RESID 47 (C): 0.149 0.875 -0.089 -3.641 6.344 -0.058 RESID 48 (G): 5.374 ----- 0.771 -1.248 ----- 0.426 RESID 49 (F): 4.883 0.169 -1.738 -1.628 2.921 0.050 RESID 50 (T): 7.035 0.904 -3.120 -4.848 2.949 -0.623 RESID 51 (C): -5.150 0.306 -3.373 -6.055 1.868 0.636 RESID 52 (R): ----- 0.225 -5.123 -2.509 1.350 ----- RESID 53 (Q): -4.086 0.782 ----- -4.259 2.863 -0.073 RESID 54 (K): 7.978 -0.143 -3.028 0.957 1.007 0.871 RESID 55 (A): -0.028 -0.164 -2.952 1.006 -0.495 1.984 RESID 56 (S): -3.402 0.176 2.079 0.651 -0.266 -0.771 RESID 57 (L): 7.290 0.189 4.366 2.198 -0.966 -0.131 RESID 58 (N): 3.633 -0.288 0.943 2.800 -0.267 0.821 RESID 59 (W): -4.527 -0.045 1.778 1.712 0.112 -0.862 RESID 60 (H): 1.800 -0.715 0.223 3.513 -2.956 0.650 RESID 61 (M): -3.468 -0.689 2.555 3.064 -1.706 0.581 RESID 62 (K): -3.224 0.090 0.276 -0.540 -1.356 -1.370 RESID 63 (K): 0.176 -0.802 4.247 2.929 -3.813 -0.028 RESID 64 (H): -5.614 -0.126 5.170 0.597 -4.216 -1.361 RESID 65 (D): -2.771 -0.353 1.312 2.000 -0.343 -1.043 RESID 66 (A): -6.551 -0.023 -3.543 -0.823 0.133 -0.525 RESID 67 (D): -1.998 -0.296 0.168 -0.698 -0.397 -0.272 RESID 68 (S): 2.334 -0.651 3.669 2.954 -1.422 -0.017 RESID 69 (F): -1.477 0.036 2.590 -0.116 ----- -0.565 RESID 70 (Y): 1.327 0.523 -0.263 -0.940 -1.469 -0.153 RESID 71 (Q): 0.857 -0.137 1.421 -0.083 4.313 0.408 RESID 72 (F): -2.030 0.041 0.256 1.154 -1.437 0.151 RESID 73 (S): -2.807 1.035 0.751 -2.209 1.871 -0.200 RESID 74 (C): 5.912 -0.388 -0.953 1.648 1.492 1.263 RESID 75 (N): ----- 0.097 -3.201 -1.001 -1.275 ----- RESID 76 (I): 3.447 -0.008 ----- -1.567 0.840 0.453 RESID 77 (C): -2.842 1.271 -1.899 -2.948 5.644 0.754 RESID 78 (G): 2.021 ----- 0.623 -3.185 ----- 0.729 RESID 79 (K): 3.041 0.157 -1.591 -2.417 2.191 -0.025 RESID 80 (K): 1.664 0.921 -4.475 -3.944 3.540 0.419 RESID 81 (F): -3.148 0.317 -3.508 -4.634 5.429 0.805 RESID 82 (E): 0.824 -0.063 -3.112 -1.926 1.082 0.560 RESID 83 (K): -1.833 0.412 -2.818 -4.440 3.400 -0.351 RESID 84 (K): 8.351 -1.210 -1.491 1.647 -0.990 0.663 RESID 85 (D): -1.412 -0.238 0.773 1.595 -1.968 0.589 RESID 86 (S): -2.208 -0.701 6.930 6.119 -1.413 -0.599 RESID 87 (V): ----- -1.394 3.870 3.658 0.384 ----- RESID 88 (V): -2.650 -0.925 1.170 5.565 -0.481 -0.939 DATA CS_STAT_INFO N RMS: 4.472 ppm Count: 72 Average Difference: 0.010 +/- 4.504 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 81 Average Difference: 0.020 +/- 0.558 ppm DATA CS_STAT_INFO C RMS: 2.634 ppm Count: 72 Average Difference: -0.025 +/- 2.652 ppm DATA CS_STAT_INFO CA RMS: 2.707 ppm Count: 79 Average Difference: -0.037 +/- 2.724 ppm DATA CS_STAT_INFO CB RMS: 2.416 ppm Count: 73 Average Difference: -0.363 +/- 2.405 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 72 Average Difference: -0.140 +/- 0.768 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.871 -0.251 RESID 10 (H): CA 56.302 56.302 55.315 0.987 RESID 10 (H): CB 30.312 30.312 32.330 -2.018 RESID 11 (M): N 121.464 121.464 124.274 -2.810 RESID 11 (M): HA 4.387 4.387 4.846 -0.459 RESID 11 (M): CA 55.835 55.835 55.395 0.440 RESID 11 (M): CB 32.794 32.794 34.319 -1.525 RESID 11 (M): H 8.178 8.178 8.487 -0.309 RESID 12 (R): N 121.614 121.614 122.476 -0.862 RESID 12 (R): HA 4.244 4.244 4.279 -0.035 RESID 12 (R): CA 55.802 55.802 57.808 -2.006 RESID 12 (R): CB 31.110 31.110 30.587 0.523 RESID 12 (R): H 8.209 8.209 8.572 -0.363 RESID 13 (D): N 119.634 119.634 118.725 0.909 RESID 13 (D): HA 4.667 4.667 4.704 -0.037 RESID 13 (D): C 175.723 175.723 173.805 1.918 RESID 13 (D): CA 54.112 54.112 53.748 0.364 RESID 13 (D): CB 42.459 42.459 42.340 0.119 RESID 13 (D): H 7.858 7.858 7.693 0.165 RESID 14 (Y): N 120.932 120.932 120.749 0.183 RESID 14 (Y): HA 4.534 4.534 4.712 -0.178 RESID 14 (Y): C 174.767 174.767 175.904 -1.137 RESID 14 (Y): CA 57.521 57.521 57.943 -0.422 RESID 14 (Y): CB 38.608 38.608 41.890 -3.282 RESID 14 (Y): H 8.676 8.676 8.592 0.084 RESID 15 (I): N 124.585 124.585 123.942 0.643 RESID 15 (I): HA 4.714 4.714 4.311 0.403 RESID 15 (I): C 175.178 175.178 174.967 0.211 RESID 15 (I): CA 59.647 59.647 62.029 -2.382 RESID 15 (I): CB 39.969 39.969 38.449 1.520 RESID 15 (I): H 8.479 8.479 8.702 -0.223 RESID 16 (C): N 129.411 129.411 116.646 12.765 RESID 16 (C): HA 4.334 4.334 4.789 -0.455 RESID 16 (C): C 174.675 174.675 175.576 -0.901 RESID 16 (C): CA 61.303 61.303 57.908 3.395 RESID 16 (C): CB 30.233 30.233 30.788 -0.555 RESID 16 (C): H 9.141 9.141 7.728 1.413 RESID 17 (E): N 133.830 133.830 125.095 8.735 RESID 17 (E): HA 4.200 4.200 3.832 0.368 RESID 17 (E): C 175.826 175.826 178.221 -2.395 RESID 17 (E): CA 58.616 58.616 59.397 -0.781 RESID 17 (E): CB 28.133 28.133 29.040 -0.907 RESID 17 (E): H 10.744 10.744 9.062 1.682 RESID 18 (Y): N 121.850 121.850 122.011 -0.161 RESID 18 (Y): HA 4.316 4.316 4.345 -0.029 RESID 18 (Y): C 176.782 176.782 177.998 -1.216 RESID 18 (Y): CA 60.371 60.371 61.666 -1.296 RESID 18 (Y): CB 37.374 37.374 38.525 -1.151 RESID 18 (Y): H 9.190 9.190 8.476 0.714 RESID 19 (C): N 116.138 116.138 118.546 -2.408 RESID 19 (C): HA 5.111 5.111 4.202 0.909 RESID 19 (C): C 176.019 176.019 177.281 -1.262 RESID 19 (C): CA 58.721 58.721 61.557 -2.836 RESID 19 (C): CB 32.573 32.573 27.500 5.073 RESID 19 (C): H 7.999 7.999 7.955 0.044 RESID 20 (A): N 122.058 122.058 122.693 -0.635 RESID 20 (A): HA 4.140 4.140 3.481 0.659 RESID 20 (A): C 177.014 177.014 178.292 -1.278 RESID 20 (A): CA 54.584 54.584 55.421 -0.837 RESID 20 (A): CB 17.127 17.127 18.710 -1.583 RESID 20 (A): H 8.067 8.067 7.666 0.401 RESID 21 (R): N 121.286 121.286 118.525 2.761 RESID 21 (R): HA 4.003 4.003 4.002 0.001 RESID 21 (R): C 175.133 175.133 178.502 -3.369 RESID 21 (R): CA 58.236 58.236 59.024 -0.788 RESID 21 (R): CB 31.677 31.677 29.296 2.381 RESID 21 (R): H 7.947 7.947 7.813 0.134 RESID 22 (A): N 123.966 123.966 121.480 2.486 RESID 22 (A): HA 5.008 5.008 3.707 1.301 RESID 22 (A): C 175.750 175.750 179.015 -3.265 RESID 22 (A): CA 50.811 50.811 56.764 -5.952 RESID 22 (A): CB 21.928 21.928 18.542 3.386 RESID 22 (A): H 7.968 7.968 7.606 0.361 RESID 23 (F): N 118.728 118.728 120.063 -1.335 RESID 23 (F): HA 4.678 4.678 4.154 0.524 RESID 23 (F): C 173.852 173.852 177.997 -4.145 RESID 23 (F): CA 57.367 57.367 61.693 -4.326 RESID 23 (F): CB 43.458 43.458 39.166 4.292 RESID 23 (F): H 9.004 9.004 7.629 1.375 RESID 24 (K): N 119.176 119.176 117.239 1.937 RESID 24 (K): HA 4.709 4.709 4.323 0.386 RESID 24 (K): C 176.934 176.934 178.189 -1.255 RESID 24 (K): CA 56.482 56.482 58.687 -2.205 RESID 24 (K): CB 33.111 33.111 32.133 0.978 RESID 24 (K): H 9.211 9.211 8.308 0.903 RESID 25 (S): N 110.950 110.950 115.242 -4.292 RESID 25 (S): HA 4.566 4.566 4.303 0.263 RESID 25 (S): C 175.671 175.671 176.063 -0.392 RESID 25 (S): CA 55.683 55.683 60.976 -5.293 RESID 25 (S): CB 66.490 66.490 63.468 3.022 RESID 25 (S): H 7.474 7.474 7.289 0.185 RESID 26 (S): N 119.411 119.411 114.372 5.039 RESID 26 (S): C 176.269 176.269 176.386 -0.117 RESID 26 (S): CA 60.616 60.616 60.750 -0.134 RESID 26 (S): CB 61.758 61.758 61.223 0.535 RESID 26 (S): H 8.487 8.487 7.485 1.002 RESID 27 (H): HA 4.258 4.258 4.193 0.065 RESID 27 (H): C 173.658 173.658 176.312 -2.654 RESID 27 (H): CA 59.581 59.581 59.025 0.556 RESID 27 (H): CB 29.913 29.913 29.481 0.432 RESID 28 (N): N 117.126 117.126 112.659 4.467 RESID 28 (N): HA 4.216 4.216 4.689 -0.473 RESID 28 (N): CA 55.547 55.547 53.331 2.216 RESID 28 (N): CB 37.634 37.634 37.477 0.156 RESID 28 (N): H 7.681 7.681 7.672 0.009 RESID 29 (L): N 121.121 121.121 122.079 -0.958 RESID 29 (L): HA 3.177 3.177 4.092 -0.915 RESID 29 (L): C 176.205 176.205 176.340 -0.135 RESID 29 (L): CA 57.893 57.893 54.762 3.131 RESID 29 (L): H 7.300 7.300 7.546 -0.246 RESID 30 (A): N 122.058 122.058 121.707 0.351 RESID 30 (A): HA 3.917 3.917 4.356 -0.439 RESID 30 (A): C 178.363 178.363 176.876 1.487 RESID 30 (A): CA 55.487 55.487 50.948 4.539 RESID 30 (A): CB 17.947 17.947 19.790 -1.843 RESID 30 (A): H 7.987 7.987 7.932 0.055 RESID 31 (V): N 116.442 116.442 120.341 -3.899 RESID 31 (V): HA 3.556 3.556 4.162 -0.606 RESID 31 (V): C 176.352 176.352 175.010 1.342 RESID 31 (V): CA 65.936 65.936 60.661 5.275 RESID 31 (V): CB 32.281 32.281 31.204 1.077 RESID 31 (V): H 7.636 7.636 7.555 0.081 RESID 32 (H): HA 4.125 4.125 4.572 -0.447 RESID 32 (H): C 180.696 180.696 174.355 6.341 RESID 32 (H): CA 59.377 59.377 56.400 2.977 RESID 32 (H): CB 28.332 28.332 30.435 -2.103 RESID 33 (R): N 115.795 115.795 120.168 -4.373 RESID 33 (R): HA 3.658 3.658 4.694 -1.036 RESID 33 (R): C 178.735 178.735 174.384 4.351 RESID 33 (R): CA 60.012 60.012 55.454 4.558 RESID 33 (R): CB 31.144 31.144 31.000 0.144 RESID 33 (R): H 8.633 8.633 7.828 0.805 RESID 34 (M): N 115.672 115.672 120.412 -4.740 RESID 34 (M): HA 4.211 4.211 5.352 -1.141 RESID 34 (M): C 176.427 176.427 175.817 0.610 RESID 34 (M): CA 57.866 57.866 53.526 4.340 RESID 34 (M): CB 32.221 32.221 36.410 -4.189 RESID 34 (M): H 7.057 7.057 8.473 -1.416 RESID 35 (I): N 116.381 116.381 127.075 -10.694 RESID 35 (I): HA 3.904 3.904 4.388 -0.484 RESID 35 (I): C 177.504 177.504 175.354 2.150 RESID 35 (I): CA 63.402 63.402 60.204 3.198 RESID 35 (I): CB 37.724 37.724 37.747 -0.023 RESID 35 (I): H 7.811 7.811 8.958 -1.147 RESID 36 (H): N 117.423 117.423 127.928 -10.505 RESID 36 (H): HA 4.481 4.481 4.823 -0.342 RESID 36 (H): C 178.413 178.413 173.605 4.808 RESID 36 (H): CA 55.260 55.260 55.574 -0.314 RESID 36 (H): CB 28.066 28.066 28.762 -0.696 RESID 36 (H): H 7.247 7.247 8.931 -1.684 RESID 37 (T): N 110.804 110.804 116.995 -6.191 RESID 37 (T): HA 4.160 4.160 4.462 -0.302 RESID 37 (T): C 177.179 177.179 174.272 2.907 RESID 37 (T): CA 62.791 62.791 62.714 0.077 RESID 37 (T): CB 69.712 69.712 70.942 -1.230 RESID 37 (T): H 7.553 7.553 8.110 -0.557 RESID 38 (G): N 110.842 110.842 110.604 0.238 RESID 38 (G): C 175.821 175.821 175.338 0.483 RESID 38 (G): CA 45.403 45.403 43.212 2.191 RESID 38 (G): H 8.195 8.195 7.855 0.340 RESID 39 (E): N 120.441 120.441 125.837 -5.396 RESID 39 (E): HA 4.238 4.238 4.544 -0.306 RESID 39 (E): C 175.390 175.390 175.466 -0.076 RESID 39 (E): CA 56.572 56.572 56.614 -0.042 RESID 39 (E): H 7.953 7.953 8.957 -1.004 RESID 40 (K): N 123.624 123.624 127.779 -4.155 RESID 40 (K): HA 4.534 4.534 4.419 0.115 RESID 40 (K): C 174.124 174.124 174.634 -0.510 RESID 40 (K): CA 54.236 54.236 55.441 -1.205 RESID 40 (K): CB 32.769 32.769 33.817 -1.048 RESID 40 (K): H 8.321 8.321 8.506 -0.185 RESID 41 (P): HA 4.404 4.404 5.256 -0.852 RESID 41 (P): C 176.103 176.103 176.159 -0.056 RESID 41 (P): CA 63.174 63.174 62.056 1.119 RESID 41 (P): CB 32.306 32.306 33.497 -1.191 RESID 42 (L): N 122.177 122.177 125.989 -3.812 RESID 42 (L): HA 4.381 4.381 4.439 -0.058 RESID 42 (L): CA 54.626 54.626 52.775 1.851 RESID 42 (L): CB 42.719 42.719 45.723 -3.004 RESID 42 (L): H 8.293 8.293 9.048 -0.755 RESID 43 (Q): N 119.188 119.188 120.499 -1.311 RESID 43 (Q): HA 5.181 5.181 4.211 0.970 RESID 43 (Q): C 176.325 176.325 174.380 1.945 RESID 43 (Q): CA 53.898 53.898 56.454 -2.556 RESID 43 (Q): CB 32.969 32.969 28.819 4.150 RESID 43 (Q): H 8.180 8.180 8.695 -0.515 RESID 44 (C): N 127.346 127.346 115.949 11.397 RESID 44 (C): HA 4.453 4.453 4.742 -0.289 RESID 44 (C): C 175.677 175.677 174.851 0.826 RESID 44 (C): CA 59.437 59.437 57.269 2.168 RESID 44 (C): CB 30.721 30.721 30.036 0.685 RESID 44 (C): H 9.299 9.299 7.495 1.804 RESID 45 (E): N 131.846 131.846 123.317 8.529 RESID 45 (E): HA 4.178 4.178 4.023 0.155 RESID 45 (E): C 174.655 174.655 177.882 -3.227 RESID 45 (E): CA 58.342 58.342 58.940 -0.598 RESID 45 (E): CB 29.819 29.819 28.805 1.014 RESID 45 (E): H 9.602 9.602 9.051 0.551 RESID 46 (I): N 121.898 121.898 119.611 2.287 RESID 46 (I): HA 3.840 3.840 3.970 -0.130 RESID 46 (I): C 177.404 177.404 178.454 -1.050 RESID 46 (I): CA 63.494 63.494 64.267 -0.773 RESID 46 (I): CB 38.461 38.461 37.042 1.419 RESID 46 (I): H 8.973 8.973 8.525 0.448 RESID 47 (C): N 117.274 117.274 118.206 -0.932 RESID 47 (C): HA 5.231 5.231 4.381 0.850 RESID 47 (C): C 176.087 176.087 176.974 -0.887 RESID 47 (C): CA 58.455 58.455 62.562 -4.107 RESID 47 (C): CB 33.590 33.590 27.186 6.404 RESID 47 (C): H 8.432 8.432 7.874 0.558 RESID 48 (G): N 112.655 112.655 108.748 3.907 RESID 48 (G): C 177.177 177.177 176.742 0.435 RESID 48 (G): CA 46.253 46.253 48.049 -1.796 RESID 48 (G): H 8.016 8.016 7.582 0.434 RESID 49 (F): N 125.000 125.000 119.325 5.675 RESID 49 (F): HA 4.272 4.272 4.131 0.141 RESID 49 (F): C 176.313 176.313 178.090 -1.777 RESID 49 (F): CA 59.750 59.750 61.000 -1.250 RESID 49 (F): CB 41.278 41.278 38.380 2.898 RESID 49 (F): H 8.333 8.333 8.232 0.101 RESID 50 (T): N 118.297 118.297 111.240 7.057 RESID 50 (T): HA 5.150 5.150 4.286 0.864 RESID 50 (T): C 173.480 173.480 176.217 -2.737 RESID 50 (T): CA 59.186 59.186 63.490 -4.304 RESID 50 (T): CB 71.954 71.954 69.122 2.832 RESID 50 (T): H 7.336 7.336 7.642 -0.306 RESID 51 (C): N 115.101 115.101 120.536 -5.435 RESID 51 (C): HA 4.540 4.540 4.137 0.403 RESID 51 (C): C 173.381 173.381 176.868 -3.487 RESID 51 (C): CA 56.305 56.305 62.478 -6.173 RESID 51 (C): CB 30.578 30.578 28.587 1.991 RESID 51 (C): H 8.318 8.318 7.676 0.642 RESID 52 (R): HA 4.566 4.566 4.141 0.425 RESID 52 (R): C 172.494 172.494 177.511 -5.017 RESID 52 (R): CA 56.923 56.923 59.743 -2.820 RESID 52 (R): CB 31.891 31.891 30.257 1.634 RESID 53 (Q): N 115.534 115.534 118.483 -2.949 RESID 53 (Q): HA 4.719 4.719 4.056 0.663 RESID 53 (Q): CA 54.637 54.637 58.513 -3.876 RESID 53 (Q): CB 30.904 30.904 28.209 2.695 RESID 53 (Q): H 7.649 7.649 8.148 -0.499 RESID 54 (K): N 127.065 127.065 116.584 10.481 RESID 54 (K): HA 3.771 3.771 4.045 -0.274 RESID 54 (K): C 176.035 176.035 178.690 -2.655 RESID 54 (K): CA 59.833 59.833 57.888 1.945 RESID 54 (K): CB 32.087 32.087 31.694 0.393 RESID 54 (K): H 9.132 9.132 7.221 1.911 RESID 55 (A): N 120.230 120.230 120.796 -0.566 RESID 55 (A): HA 4.135 4.135 4.335 -0.200 RESID 55 (A): C 176.728 176.728 179.614 -2.886 RESID 55 (A): CA 55.456 55.456 53.488 1.968 RESID 55 (A): CB 18.224 18.224 18.458 -0.234 RESID 55 (A): H 9.016 9.016 7.266 1.750 RESID 56 (S): N 112.225 112.225 116.518 -4.293 RESID 56 (S): HA 4.509 4.509 4.298 0.211 RESID 56 (S): C 178.309 178.309 174.418 3.891 RESID 56 (S): CA 61.172 61.172 61.226 -0.054 RESID 56 (S): CB 62.925 62.925 63.356 -0.431 RESID 56 (S): H 7.097 7.097 7.853 -0.756 RESID 57 (L): N 126.317 126.317 114.617 11.700 RESID 57 (L): HA 4.327 4.327 4.639 -0.312 RESID 57 (L): C 180.642 180.642 175.809 4.833 RESID 57 (L): CA 58.038 58.038 54.372 3.666 RESID 57 (L): CB 41.443 41.443 41.910 -0.467 RESID 57 (L): H 7.667 7.667 7.593 0.074 RESID 58 (N): N 118.325 118.325 116.763 1.562 RESID 58 (N): HA 4.364 4.364 4.903 -0.539 RESID 58 (N): C 176.770 176.770 177.516 -0.746 RESID 58 (N): CA 56.457 56.457 53.854 2.603 RESID 58 (N): CB 37.852 37.852 40.683 -2.831 RESID 58 (N): H 8.533 8.533 7.917 0.616 RESID 59 (W): N 119.802 119.802 123.499 -3.697 RESID 59 (W): HA 4.349 4.349 4.340 0.009 RESID 59 (W): C 178.160 178.160 177.412 0.748 RESID 59 (W): CA 60.432 60.432 60.691 -0.259 RESID 59 (W): CB 29.304 29.304 29.308 -0.004 RESID 59 (W): H 7.914 7.914 7.951 -0.037 RESID 60 (H): N 119.175 119.175 116.203 2.972 RESID 60 (H): HA 3.675 3.675 4.602 -0.927 RESID 60 (H): C 174.721 174.721 174.182 0.539 RESID 60 (H): CA 60.038 60.038 56.408 3.630 RESID 60 (H): CB 28.143 28.143 29.544 -1.401 RESID 60 (H): H 8.131 8.131 8.214 -0.083 RESID 61 (M): N 114.602 114.602 115.841 -1.239 RESID 61 (M): HA 4.127 4.127 4.784 -0.657 RESID 61 (M): C 178.337 178.337 177.029 1.308 RESID 61 (M): CA 57.177 57.177 54.128 3.049 RESID 61 (M): CB 30.085 30.085 32.949 -2.864 RESID 61 (M): H 8.448 8.448 7.790 0.658 RESID 62 (K): N 118.858 118.858 120.847 -1.989 RESID 62 (K): HA 3.998 3.998 3.993 0.005 RESID 62 (K): C 176.716 176.716 176.781 -0.065 RESID 62 (K): CA 58.512 58.512 59.600 -1.088 RESID 62 (K): CB 31.694 31.694 33.057 -1.363 RESID 62 (K): H 7.285 7.285 8.309 -1.024 RESID 63 (K): N 117.683 117.683 117.098 0.585 RESID 63 (K): HA 3.793 3.793 4.523 -0.730 RESID 63 (K): C 179.150 179.150 174.610 4.540 RESID 63 (K): CA 57.827 57.827 55.452 2.375 RESID 63 (K): CB 31.272 31.272 36.099 -4.827 RESID 63 (K): H 7.516 7.516 7.753 -0.237 RESID 64 (H): N 115.200 115.200 120.106 -4.906 RESID 64 (H): HA 4.708 4.708 4.777 -0.069 RESID 64 (H): C 178.727 178.727 173.150 5.577 RESID 64 (H): CA 55.628 55.628 55.199 0.429 RESID 64 (H): CB 28.782 28.782 32.834 -4.052 RESID 64 (H): H 7.155 7.155 8.423 -1.268 RESID 65 (D): N 120.441 120.441 122.171 -1.730 RESID 65 (D): HA 4.503 4.503 4.982 -0.479 RESID 65 (D): C 177.648 177.648 176.331 1.317 RESID 65 (D): CA 55.296 55.296 52.978 2.317 RESID 65 (D): CB 41.122 41.122 41.947 -0.825 RESID 65 (D): H 7.653 7.653 8.477 -0.824 RESID 66 (A): N 123.184 123.184 129.412 -6.228 RESID 66 (A): HA 4.141 4.141 4.162 -0.021 RESID 66 (A): C 175.172 175.172 178.744 -3.572 RESID 66 (A): CA 53.693 53.693 54.649 -0.956 RESID 66 (A): CB 19.049 19.049 18.963 0.086 RESID 66 (A): H 8.088 8.088 8.792 -0.704 RESID 67 (D): N 117.608 117.608 118.907 -1.299 RESID 67 (D): HA 4.175 4.175 4.496 -0.321 RESID 67 (D): C 176.687 176.687 176.697 -0.010 RESID 67 (D): CA 54.842 54.842 54.916 -0.074 RESID 67 (D): CB 40.957 40.957 41.231 -0.274 RESID 67 (D): H 7.999 7.999 8.240 -0.241 RESID 68 (S): N 114.794 114.794 113.979 0.815 RESID 68 (S): HA 4.145 4.145 4.804 -0.659 RESID 68 (S): C 178.056 178.056 174.677 3.379 RESID 68 (S): CA 59.397 59.397 55.989 3.408 RESID 68 (S): CB 63.682 63.682 63.234 0.447 RESID 68 (S): H 7.797 7.797 7.967 -0.170 RESID 69 (F): N 120.277 120.277 122.236 -1.959 RESID 69 (F): HA 4.474 4.474 4.682 -0.208 RESID 69 (F): C 176.959 176.959 174.602 2.357 RESID 69 (F): CA 58.048 58.048 57.482 0.566 RESID 69 (F): H 7.850 7.850 8.567 -0.717 RESID 70 (Y): N 121.023 121.023 119.938 1.085 RESID 70 (Y): HA 4.494 4.494 4.037 0.457 RESID 70 (Y): C 174.330 174.330 175.137 -0.807 RESID 70 (Y): CA 56.491 56.491 57.453 -0.962 RESID 70 (Y): CB 37.727 37.727 39.380 -1.653 RESID 70 (Y): H 7.818 7.818 8.065 -0.247 RESID 71 (Q): N 119.046 119.046 116.391 2.655 RESID 71 (Q): HA 4.085 4.085 3.988 0.097 RESID 71 (Q): C 175.830 175.830 174.378 1.452 RESID 71 (Q): CA 56.485 56.485 56.403 0.082 RESID 71 (Q): CB 30.291 30.291 25.410 4.881 RESID 71 (Q): H 8.352 8.352 7.944 0.408 RESID 72 (F): N 117.779 117.779 118.030 -0.251 RESID 72 (F): HA 4.850 4.850 4.677 0.173 RESID 72 (F): C 176.323 176.323 176.494 -0.171 RESID 72 (F): CA 57.157 57.157 56.233 0.924 RESID 72 (F): CB 41.106 41.106 40.882 0.224 RESID 72 (F): H 7.901 7.901 7.444 0.457 RESID 73 (S): N 114.707 114.707 117.361 -2.654 RESID 73 (S): HA 5.469 5.469 4.444 1.025 RESID 73 (S): C 175.151 175.151 174.326 0.825 RESID 73 (S): CA 57.026 57.026 59.971 -2.945 RESID 73 (S): CB 65.963 65.963 63.762 2.201 RESID 73 (S): H 8.744 8.744 8.848 -0.104 RESID 74 (C): N 124.143 124.143 117.090 7.053 RESID 74 (C): HA 4.391 4.391 4.496 -0.105 RESID 74 (C): C 174.848 174.848 175.819 -0.971 RESID 74 (C): CA 59.743 59.743 58.014 1.729 RESID 74 (C): CB 30.581 30.581 29.206 1.375 RESID 74 (C): H 9.154 9.154 7.709 1.445 RESID 75 (N): HA 4.501 4.501 4.054 0.447 RESID 75 (N): C 173.664 173.664 176.955 -3.291 RESID 75 (N): CA 55.316 55.316 55.587 -0.271 RESID 75 (N): CB 36.774 36.774 37.512 -0.738 RESID 76 (I): N 123.143 123.143 119.107 4.036 RESID 76 (I): HA 3.908 3.908 3.911 -0.003 RESID 76 (I): CA 63.223 63.223 64.767 -1.544 RESID 76 (I): CB 38.269 38.269 37.502 0.767 RESID 76 (I): H 8.921 8.921 8.378 0.543 RESID 77 (C): N 116.298 116.298 118.440 -2.142 RESID 77 (C): HA 5.159 5.159 3.907 1.252 RESID 77 (C): C 174.401 174.401 176.537 -2.136 RESID 77 (C): CA 58.394 58.394 61.491 -3.097 RESID 77 (C): CB 32.743 32.743 27.059 5.684 RESID 77 (C): H 8.243 8.243 7.628 0.615 RESID 78 (G): N 113.607 113.607 107.812 5.795 RESID 78 (G): C 176.862 176.862 175.993 0.869 RESID 78 (G): CA 46.321 46.321 48.573 -2.252 RESID 78 (G): H 8.060 8.060 7.231 0.829 RESID 79 (K): N 123.134 123.134 121.503 1.631 RESID 79 (K): HA 3.950 3.950 3.897 0.053 RESID 79 (K): C 176.484 176.484 178.043 -1.559 RESID 79 (K): CA 58.342 58.342 60.282 -1.940 RESID 79 (K): CB 33.770 33.770 31.326 2.444 RESID 79 (K): H 7.977 7.977 7.659 0.318 RESID 80 (K): N 121.440 121.440 120.049 1.391 RESID 80 (K): HA 4.884 4.884 4.028 0.856 RESID 80 (K): C 173.961 173.961 178.182 -4.221 RESID 80 (K): CA 55.524 55.524 59.294 -3.770 RESID 80 (K): CB 35.024 35.024 31.503 3.521 RESID 80 (K): H 7.918 7.918 7.688 0.230 RESID 81 (F): N 116.724 116.724 119.527 -2.803 RESID 81 (F): HA 4.598 4.598 4.394 0.204 RESID 81 (F): C 174.541 174.541 177.829 -3.288 RESID 81 (F): CA 57.359 57.359 61.650 -4.291 RESID 81 (F): CB 44.738 44.738 39.459 5.279 RESID 81 (F): H 8.725 8.725 7.963 0.762 RESID 82 (E): N 120.474 120.474 120.398 0.076 RESID 82 (E): HA 4.155 4.155 4.290 -0.135 RESID 82 (E): C 175.832 175.832 178.686 -2.854 RESID 82 (E): CA 57.900 57.900 59.595 -1.695 RESID 82 (E): CB 30.829 30.829 29.822 1.007 RESID 82 (E): H 8.775 8.775 8.249 0.526 RESID 83 (K): N 114.607 114.607 116.737 -2.130 RESID 83 (K): HA 4.607 4.607 4.181 0.426 RESID 83 (K): C 174.585 174.585 177.292 -2.707 RESID 83 (K): CA 54.369 54.369 58.544 -4.175 RESID 83 (K): CB 35.540 35.540 32.166 3.374 RESID 83 (K): H 7.547 7.547 8.076 -0.529 RESID 84 (K): N 124.921 124.921 116.827 8.094 RESID 84 (K): HA 3.073 3.073 4.352 -1.279 RESID 84 (K): C 176.545 176.545 177.904 -1.359 RESID 84 (K): CA 59.680 59.680 57.703 1.977 RESID 84 (K): CB 31.920 31.920 33.062 -1.142 RESID 84 (K): H 8.162 8.162 7.455 0.707 RESID 85 (D): N 116.468 116.468 117.405 -0.937 RESID 85 (D): HA 4.192 4.192 4.587 -0.395 RESID 85 (D): C 176.385 176.385 175.469 0.916 RESID 85 (D): CA 56.789 56.789 54.635 2.154 RESID 85 (D): CB 39.780 39.780 41.666 -1.886 RESID 85 (D): H 8.682 8.682 7.955 0.727 RESID 86 (S): N 114.601 114.601 118.265 -3.664 RESID 86 (S): HA 4.183 4.183 4.869 -0.686 RESID 86 (S): C 179.169 179.169 172.626 6.543 RESID 86 (S): CA 60.939 60.939 55.382 5.557 RESID 86 (S): CB 62.823 62.823 65.189 -2.366 RESID 86 (S): H 7.200 7.200 7.933 -0.733 RESID 87 (V): HA 2.698 2.698 4.271 -1.573 RESID 87 (V): C 178.806 178.806 174.473 4.333 RESID 87 (V): CA 66.028 66.028 62.152 3.876 RESID 87 (V): CB 31.461 31.461 30.319 1.143 RESID 88 (V): N 120.424 120.424 121.721 -1.297 RESID 88 (V): HA 3.485 3.485 4.263 -0.778 RESID 88 (V): C 176.208 176.208 175.240 0.968 RESID 88 (V): CA 66.735 66.735 61.758 4.977 RESID 88 (V): CB 31.948 31.948 32.223 -0.275 RESID 88 (V): H 7.190 7.190 7.922 -0.732 N HA C CA CB H RESID 11 (M): -2.810 -0.459 ----- 0.440 -1.525 -0.309 RESID 12 (R): -0.862 -0.035 ----- -2.006 0.523 -0.363 RESID 13 (D): 0.909 -0.037 1.918 0.364 0.119 0.165 RESID 14 (Y): 0.183 -0.178 -1.137 -0.422 -3.282 0.084 RESID 15 (I): 0.643 0.403 0.211 -2.382 1.520 -0.223 RESID 16 (C): 12.765 -0.455 -0.901 3.395 -0.555 1.413 RESID 17 (E): 8.735 0.368 -2.395 -0.781 -0.907 1.682 RESID 18 (Y): -0.161 -0.029 -1.216 -1.296 -1.151 0.714 RESID 19 (C): -2.408 0.909 -1.262 -2.836 5.073 0.044 RESID 20 (A): -0.635 0.659 -1.278 -0.837 -1.583 0.401 RESID 21 (R): 2.761 0.001 -3.369 -0.788 2.381 0.134 RESID 22 (A): 2.486 1.301 -3.265 -5.952 3.386 0.361 RESID 23 (F): -1.335 0.524 -4.145 -4.326 4.292 1.375 RESID 24 (K): 1.937 0.386 -1.255 -2.205 0.978 0.903 RESID 25 (S): -4.292 0.263 -0.392 -5.293 3.022 0.185 RESID 26 (S): 5.039 ----- -0.117 -0.134 0.535 1.002 RESID 27 (H): ----- 0.065 -2.654 0.556 0.432 ----- RESID 28 (N): 4.467 -0.473 ----- 2.216 0.156 0.009 RESID 29 (L): -0.958 -0.915 -0.135 3.131 ----- -0.246 RESID 30 (A): 0.351 -0.439 1.487 4.539 -1.843 0.055 RESID 31 (V): -3.899 -0.606 1.342 5.275 1.077 0.081 RESID 32 (H): ----- -0.447 6.341 2.977 -2.103 ----- RESID 33 (R): -4.373 -1.036 4.351 4.558 0.144 0.805 RESID 34 (M): -4.740 -1.141 0.610 4.340 -4.189 -1.416 RESID 35 (I): -10.694 -0.484 2.150 3.198 -0.023 -1.147 RESID 36 (H): -10.505 -0.342 4.808 -0.314 -0.696 -1.684 RESID 37 (T): -6.191 -0.302 2.907 0.077 -1.230 -0.557 RESID 38 (G): 0.238 ----- 0.483 2.191 ----- 0.340 RESID 39 (E): -5.396 -0.306 -0.076 -0.042 ----- -1.004 RESID 40 (K): -4.155 0.115 -0.510 -1.205 -1.048 -0.185 RESID 41 (P): ----- -0.852 -0.056 1.119 -1.191 ----- RESID 42 (L): -3.812 -0.058 ----- 1.851 -3.004 -0.755 RESID 43 (Q): -1.311 0.970 1.945 -2.556 4.150 -0.515 RESID 44 (C): 11.397 -0.289 0.826 2.168 0.685 1.804 RESID 45 (E): 8.529 0.155 -3.227 -0.598 1.014 0.551 RESID 46 (I): 2.287 -0.130 -1.050 -0.773 1.419 0.448 RESID 47 (C): -0.932 0.850 -0.887 -4.107 6.404 0.558 RESID 48 (G): 3.907 ----- 0.435 -1.796 ----- 0.434 RESID 49 (F): 5.675 0.141 -1.777 -1.250 2.898 0.101 RESID 50 (T): 7.057 0.864 -2.737 -4.304 2.832 -0.306 RESID 51 (C): -5.435 0.403 -3.487 -6.173 1.991 0.642 RESID 52 (R): ----- 0.425 -5.017 -2.820 1.634 ----- RESID 53 (Q): -2.949 0.663 ----- -3.876 2.695 -0.499 RESID 54 (K): 10.481 -0.274 -2.655 1.945 0.393 1.911 RESID 55 (A): -0.566 -0.200 -2.886 1.968 -0.234 1.750 RESID 56 (S): -4.293 0.211 3.891 -0.054 -0.431 -0.756 RESID 57 (L): 11.700 -0.312 4.833 3.666 -0.467 0.074 RESID 58 (N): 1.562 -0.539 -0.746 2.603 -2.831 0.616 RESID 59 (W): -3.697 0.009 0.748 -0.259 -0.004 -0.037 RESID 60 (H): 2.972 -0.927 0.539 3.630 -1.401 -0.083 RESID 61 (M): -1.239 -0.657 1.308 3.049 -2.864 0.658 RESID 62 (K): -1.989 0.005 -0.065 -1.088 -1.363 -1.024 RESID 63 (K): 0.585 -0.730 4.540 2.375 -4.827 -0.237 RESID 64 (H): -4.906 -0.069 5.577 0.429 -4.052 -1.268 RESID 65 (D): -1.730 -0.479 1.317 2.317 -0.825 -0.824 RESID 66 (A): -6.228 -0.021 -3.572 -0.956 0.086 -0.704 RESID 67 (D): -1.299 -0.321 -0.010 -0.074 -0.274 -0.241 RESID 68 (S): 0.815 -0.659 3.379 3.408 0.447 -0.170 RESID 69 (F): -1.959 -0.208 2.357 0.566 ----- -0.717 RESID 70 (Y): 1.085 0.457 -0.807 -0.962 -1.653 -0.247 RESID 71 (Q): 2.655 0.097 1.452 0.082 4.881 0.408 RESID 72 (F): -0.251 0.173 -0.171 0.924 0.224 0.457 RESID 73 (S): -2.654 1.025 0.825 -2.945 2.201 -0.104 RESID 74 (C): 7.053 -0.105 -0.971 1.729 1.375 1.445 RESID 75 (N): ----- 0.447 -3.291 -0.271 -0.738 ----- RESID 76 (I): 4.036 -0.003 ----- -1.544 0.767 0.543 RESID 77 (C): -2.142 1.252 -2.136 -3.097 5.684 0.615 RESID 78 (G): 5.795 ----- 0.869 -2.252 ----- 0.829 RESID 79 (K): 1.631 0.053 -1.559 -1.940 2.444 0.318 RESID 80 (K): 1.391 0.856 -4.221 -3.770 3.521 0.230 RESID 81 (F): -2.803 0.204 -3.288 -4.291 5.279 0.762 RESID 82 (E): 0.076 -0.135 -2.854 -1.695 1.007 0.526 RESID 83 (K): -2.130 0.426 -2.707 -4.175 3.374 -0.529 RESID 84 (K): 8.094 -1.279 -1.359 1.977 -1.142 0.707 RESID 85 (D): -0.937 -0.395 0.916 2.154 -1.886 0.727 RESID 86 (S): -3.664 -0.686 6.543 5.557 -2.366 -0.733 RESID 87 (V): ----- -1.573 4.333 3.876 1.143 ----- RESID 88 (V): -1.297 -0.778 0.968 4.977 -0.275 -0.732 DATA CS_STAT_INFO N RMS: 4.791 ppm Count: 72 Average Difference: -0.245 +/- 4.818 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 81 Average Difference: 0.063 +/- 0.571 ppm DATA CS_STAT_INFO C RMS: 2.640 ppm Count: 72 Average Difference: 0.020 +/- 2.659 ppm DATA CS_STAT_INFO CA RMS: 2.779 ppm Count: 79 Average Difference: -0.027 +/- 2.797 ppm DATA CS_STAT_INFO CB RMS: 2.420 ppm Count: 73 Average Difference: -0.386 +/- 2.405 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 72 Average Difference: -0.128 +/- 0.775 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.796 -0.176 RESID 10 (H): CA 56.302 56.302 54.713 1.589 RESID 10 (H): CB 30.312 30.312 32.173 -1.861 RESID 11 (M): N 121.464 121.464 123.786 -2.322 RESID 11 (M): HA 4.387 4.387 4.709 -0.322 RESID 11 (M): CA 55.835 55.835 55.245 0.590 RESID 11 (M): CB 32.794 32.794 34.411 -1.617 RESID 11 (M): H 8.178 8.178 8.345 -0.167 RESID 12 (R): N 121.614 121.614 122.132 -0.518 RESID 12 (R): HA 4.244 4.244 4.288 -0.044 RESID 12 (R): CA 55.802 55.802 57.445 -1.643 RESID 12 (R): CB 31.110 31.110 30.671 0.439 RESID 12 (R): H 8.209 8.209 8.528 -0.319 RESID 13 (D): N 119.634 119.634 118.386 1.248 RESID 13 (D): HA 4.667 4.667 4.652 0.015 RESID 13 (D): C 175.723 175.723 174.110 1.613 RESID 13 (D): CA 54.112 54.112 53.564 0.548 RESID 13 (D): CB 42.459 42.459 42.452 0.007 RESID 13 (D): H 7.858 7.858 7.543 0.315 RESID 14 (Y): N 120.932 120.932 119.031 1.901 RESID 14 (Y): HA 4.534 4.534 4.897 -0.363 RESID 14 (Y): C 174.767 174.767 175.878 -1.111 RESID 14 (Y): CA 57.521 57.521 57.846 -0.325 RESID 14 (Y): CB 38.608 38.608 42.824 -4.216 RESID 14 (Y): H 8.676 8.676 8.555 0.121 RESID 15 (I): N 124.585 124.585 121.460 3.125 RESID 15 (I): HA 4.714 4.714 4.443 0.271 RESID 15 (I): C 175.178 175.178 175.202 -0.024 RESID 15 (I): CA 59.647 59.647 61.078 -1.431 RESID 15 (I): CB 39.969 39.969 38.859 1.110 RESID 15 (I): H 8.479 8.479 8.536 -0.057 RESID 16 (C): N 129.411 129.411 116.557 12.854 RESID 16 (C): HA 4.334 4.334 4.584 -0.250 RESID 16 (C): C 174.675 174.675 175.341 -0.666 RESID 16 (C): CA 61.303 61.303 57.182 4.121 RESID 16 (C): CB 30.233 30.233 31.145 -0.912 RESID 16 (C): H 9.141 9.141 7.610 1.531 RESID 17 (E): N 133.830 133.830 124.335 9.495 RESID 17 (E): HA 4.200 4.200 3.377 0.823 RESID 17 (E): C 175.826 175.826 178.091 -2.265 RESID 17 (E): CA 58.616 58.616 58.503 0.113 RESID 17 (E): CB 28.133 28.133 29.002 -0.869 RESID 17 (E): H 10.744 10.744 8.518 2.226 RESID 18 (Y): N 121.850 121.850 121.331 0.519 RESID 18 (Y): HA 4.316 4.316 4.252 0.064 RESID 18 (Y): C 176.782 176.782 178.347 -1.565 RESID 18 (Y): CA 60.371 60.371 61.553 -1.182 RESID 18 (Y): CB 37.374 37.374 38.195 -0.821 RESID 18 (Y): H 9.190 9.190 8.177 1.013 RESID 19 (C): N 116.138 116.138 118.538 -2.400 RESID 19 (C): HA 5.111 5.111 4.247 0.864 RESID 19 (C): C 176.019 176.019 176.671 -0.652 RESID 19 (C): CA 58.721 58.721 61.901 -3.180 RESID 19 (C): CB 32.573 32.573 27.314 5.259 RESID 19 (C): H 7.999 7.999 7.902 0.097 RESID 20 (A): N 122.058 122.058 122.718 -0.660 RESID 20 (A): HA 4.140 4.140 3.283 0.857 RESID 20 (A): C 177.014 177.014 178.479 -1.465 RESID 20 (A): CA 54.584 54.584 54.619 -0.035 RESID 20 (A): CB 17.127 17.127 18.254 -1.127 RESID 20 (A): H 8.067 8.067 7.089 0.978 RESID 21 (R): N 121.286 121.286 119.570 1.716 RESID 21 (R): HA 4.003 4.003 3.951 0.052 RESID 21 (R): C 175.133 175.133 178.362 -3.229 RESID 21 (R): CA 58.236 58.236 59.102 -0.866 RESID 21 (R): CB 31.677 31.677 29.664 2.013 RESID 21 (R): H 7.947 7.947 7.858 0.089 RESID 22 (A): N 123.966 123.966 120.887 3.079 RESID 22 (A): HA 5.008 5.008 3.743 1.265 RESID 22 (A): C 175.750 175.750 179.504 -3.754 RESID 22 (A): CA 50.811 50.811 56.373 -5.562 RESID 22 (A): CB 21.928 21.928 18.925 3.002 RESID 22 (A): H 7.968 7.968 7.878 0.090 RESID 23 (F): N 118.728 118.728 119.776 -1.048 RESID 23 (F): HA 4.678 4.678 4.396 0.282 RESID 23 (F): C 173.852 173.852 178.098 -4.246 RESID 23 (F): CA 57.367 57.367 61.365 -3.998 RESID 23 (F): CB 43.458 43.458 39.419 4.038 RESID 23 (F): H 9.004 9.004 8.004 1.000 RESID 24 (K): N 119.176 119.176 117.756 1.420 RESID 24 (K): HA 4.709 4.709 4.415 0.294 RESID 24 (K): C 176.934 176.934 178.648 -1.714 RESID 24 (K): CA 56.482 56.482 58.182 -1.700 RESID 24 (K): CB 33.111 33.111 32.050 1.061 RESID 24 (K): H 9.211 9.211 8.315 0.896 RESID 25 (S): N 110.950 110.950 117.396 -6.446 RESID 25 (S): HA 4.566 4.566 4.249 0.317 RESID 25 (S): C 175.671 175.671 175.378 0.293 RESID 25 (S): CA 55.683 55.683 60.849 -5.166 RESID 25 (S): CB 66.490 66.490 63.176 3.314 RESID 25 (S): H 7.474 7.474 7.742 -0.268 RESID 26 (S): N 119.411 119.411 111.143 8.268 RESID 26 (S): C 176.269 176.269 175.639 0.630 RESID 26 (S): CA 60.616 60.616 59.399 1.217 RESID 26 (S): CB 61.758 61.758 61.303 0.454 RESID 26 (S): H 8.487 8.487 7.324 1.163 RESID 27 (H): HA 4.258 4.258 4.480 -0.222 RESID 27 (H): C 173.658 173.658 175.934 -2.276 RESID 27 (H): CA 59.581 59.581 57.432 2.149 RESID 27 (H): CB 29.913 29.913 29.397 0.516 RESID 28 (N): N 117.126 117.126 115.193 1.933 RESID 28 (N): HA 4.216 4.216 4.865 -0.649 RESID 28 (N): CA 55.547 55.547 52.560 2.987 RESID 28 (N): CB 37.634 37.634 38.368 -0.734 RESID 28 (N): H 7.681 7.681 7.509 0.172 RESID 29 (L): N 121.121 121.121 123.673 -2.552 RESID 29 (L): HA 3.177 3.177 3.978 -0.801 RESID 29 (L): C 176.205 176.205 176.310 -0.105 RESID 29 (L): CA 57.893 57.893 55.157 2.736 RESID 29 (L): H 7.300 7.300 7.918 -0.618 RESID 30 (A): N 122.058 122.058 119.822 2.236 RESID 30 (A): HA 3.917 3.917 4.273 -0.356 RESID 30 (A): C 178.363 178.363 177.013 1.350 RESID 30 (A): CA 55.487 55.487 52.125 3.362 RESID 30 (A): CB 17.947 17.947 18.906 -0.959 RESID 30 (A): H 7.987 7.987 8.169 -0.182 RESID 31 (V): N 116.442 116.442 118.951 -2.509 RESID 31 (V): HA 3.556 3.556 4.376 -0.820 RESID 31 (V): C 176.352 176.352 174.313 2.039 RESID 31 (V): CA 65.936 65.936 59.353 6.583 RESID 31 (V): CB 32.281 32.281 33.484 -1.203 RESID 31 (V): H 7.636 7.636 7.235 0.401 RESID 32 (H): HA 4.125 4.125 4.382 -0.257 RESID 32 (H): C 180.696 180.696 174.680 6.016 RESID 32 (H): CA 59.377 59.377 57.416 1.961 RESID 32 (H): CB 28.332 28.332 30.202 -1.870 RESID 33 (R): N 115.795 115.795 119.302 -3.507 RESID 33 (R): HA 3.658 3.658 4.590 -0.932 RESID 33 (R): C 178.735 178.735 174.259 4.476 RESID 33 (R): CA 60.012 60.012 55.579 4.433 RESID 33 (R): CB 31.144 31.144 32.276 -1.132 RESID 33 (R): H 8.633 8.633 8.128 0.505 RESID 34 (M): N 115.672 115.672 122.874 -7.202 RESID 34 (M): HA 4.211 4.211 5.099 -0.888 RESID 34 (M): C 176.427 176.427 175.497 0.930 RESID 34 (M): CA 57.866 57.866 53.761 4.106 RESID 34 (M): CB 32.221 32.221 34.739 -2.518 RESID 34 (M): H 7.057 7.057 8.271 -1.214 RESID 35 (I): N 116.381 116.381 128.929 -12.548 RESID 35 (I): HA 3.904 3.904 4.225 -0.321 RESID 35 (I): C 177.504 177.504 175.833 1.671 RESID 35 (I): CA 63.402 63.402 61.221 2.180 RESID 35 (I): CB 37.724 37.724 37.159 0.565 RESID 35 (I): H 7.811 7.811 8.894 -1.083 RESID 36 (H): N 117.423 117.423 128.548 -11.125 RESID 36 (H): HA 4.481 4.481 4.628 -0.147 RESID 36 (H): C 178.413 178.413 173.846 4.567 RESID 36 (H): CA 55.260 55.260 56.493 -1.233 RESID 36 (H): CB 28.066 28.066 28.935 -0.869 RESID 36 (H): H 7.247 7.247 8.633 -1.386 RESID 37 (T): N 110.804 110.804 116.057 -5.253 RESID 37 (T): HA 4.160 4.160 4.324 -0.164 RESID 37 (T): C 177.179 177.179 174.583 2.596 RESID 37 (T): CA 62.791 62.791 62.663 0.128 RESID 37 (T): CB 69.712 69.712 71.351 -1.639 RESID 37 (T): H 7.553 7.553 7.830 -0.277 RESID 38 (G): N 110.842 110.842 109.030 1.812 RESID 38 (G): C 175.821 175.821 174.575 1.246 RESID 38 (G): CA 45.403 45.403 43.136 2.267 RESID 38 (G): H 8.195 8.195 8.163 0.032 RESID 39 (E): N 120.441 120.441 120.320 0.121 RESID 39 (E): HA 4.238 4.238 4.814 -0.576 RESID 39 (E): C 175.390 175.390 174.587 0.803 RESID 39 (E): CA 56.572 56.572 56.617 -0.045 RESID 39 (E): H 7.953 7.953 8.317 -0.364 RESID 40 (K): N 123.624 123.624 125.678 -2.054 RESID 40 (K): HA 4.534 4.534 4.658 -0.124 RESID 40 (K): C 174.124 174.124 174.052 0.072 RESID 40 (K): CA 54.236 54.236 55.983 -1.747 RESID 40 (K): CB 32.769 32.769 36.257 -3.488 RESID 40 (K): H 8.321 8.321 9.016 -0.695 RESID 41 (P): HA 4.404 4.404 5.139 -0.735 RESID 41 (P): C 176.103 176.103 175.382 0.721 RESID 41 (P): CA 63.174 63.174 61.928 1.246 RESID 41 (P): CB 32.306 32.306 33.485 -1.179 RESID 42 (L): N 122.177 122.177 126.236 -4.059 RESID 42 (L): HA 4.381 4.381 4.510 -0.129 RESID 42 (L): CA 54.626 54.626 52.028 2.598 RESID 42 (L): CB 42.719 42.719 43.929 -1.210 RESID 42 (L): H 8.293 8.293 8.329 -0.036 RESID 43 (Q): N 119.188 119.188 118.906 0.282 RESID 43 (Q): HA 5.181 5.181 4.344 0.837 RESID 43 (Q): C 176.325 176.325 175.502 0.823 RESID 43 (Q): CA 53.898 53.898 55.554 -1.656 RESID 43 (Q): CB 32.969 32.969 28.989 3.980 RESID 43 (Q): H 8.180 8.180 8.570 -0.390 RESID 44 (C): N 127.346 127.346 119.809 7.537 RESID 44 (C): HA 4.453 4.453 4.676 -0.223 RESID 44 (C): C 175.677 175.677 175.046 0.631 RESID 44 (C): CA 59.437 59.437 58.159 1.278 RESID 44 (C): CB 30.721 30.721 28.581 2.140 RESID 44 (C): H 9.299 9.299 7.465 1.834 RESID 45 (E): N 131.846 131.846 125.304 6.542 RESID 45 (E): HA 4.178 4.178 3.941 0.237 RESID 45 (E): C 174.655 174.655 178.624 -3.969 RESID 45 (E): CA 58.342 58.342 60.145 -1.803 RESID 45 (E): CB 29.819 29.819 29.299 0.520 RESID 45 (E): H 9.602 9.602 9.138 0.464 RESID 46 (I): N 121.898 121.898 118.141 3.757 RESID 46 (I): HA 3.840 3.840 4.127 -0.287 RESID 46 (I): C 177.404 177.404 178.598 -1.194 RESID 46 (I): CA 63.494 63.494 64.293 -0.799 RESID 46 (I): CB 38.461 38.461 37.044 1.417 RESID 46 (I): H 8.973 8.973 8.581 0.392 RESID 47 (C): N 117.274 117.274 118.446 -1.172 RESID 47 (C): HA 5.231 5.231 4.321 0.910 RESID 47 (C): C 176.087 176.087 176.895 -0.808 RESID 47 (C): CA 58.455 58.455 62.636 -4.181 RESID 47 (C): CB 33.590 33.590 27.330 6.260 RESID 47 (C): H 8.432 8.432 7.460 0.972 RESID 48 (G): N 112.655 112.655 110.567 2.088 RESID 48 (G): C 177.177 177.177 176.834 0.343 RESID 48 (G): CA 46.253 46.253 48.191 -1.938 RESID 48 (G): H 8.016 8.016 7.871 0.145 RESID 49 (F): N 125.000 125.000 120.385 4.615 RESID 49 (F): HA 4.272 4.272 4.213 0.059 RESID 49 (F): C 176.313 176.313 178.237 -1.924 RESID 49 (F): CA 59.750 59.750 61.369 -1.619 RESID 49 (F): CB 41.278 41.278 38.689 2.589 RESID 49 (F): H 8.333 8.333 8.656 -0.323 RESID 50 (T): N 118.297 118.297 113.211 5.086 RESID 50 (T): HA 5.150 5.150 4.239 0.911 RESID 50 (T): C 173.480 173.480 176.792 -3.312 RESID 50 (T): CA 59.186 59.186 65.449 -6.263 RESID 50 (T): CB 71.954 71.954 68.706 3.248 RESID 50 (T): H 7.336 7.336 7.711 -0.375 RESID 51 (C): N 115.101 115.101 120.591 -5.490 RESID 51 (C): HA 4.540 4.540 3.815 0.725 RESID 51 (C): C 173.381 173.381 177.273 -3.892 RESID 51 (C): CA 56.305 56.305 62.996 -6.691 RESID 51 (C): CB 30.578 30.578 27.812 2.766 RESID 51 (C): H 8.318 8.318 8.182 0.136 RESID 52 (R): HA 4.566 4.566 4.237 0.329 RESID 52 (R): C 172.494 172.494 177.495 -5.001 RESID 52 (R): CA 56.923 56.923 59.484 -2.562 RESID 52 (R): CB 31.891 31.891 30.484 1.407 RESID 53 (Q): N 115.534 115.534 118.310 -2.776 RESID 53 (Q): HA 4.719 4.719 4.040 0.679 RESID 53 (Q): CA 54.637 54.637 58.069 -3.432 RESID 53 (Q): CB 30.904 30.904 28.290 2.614 RESID 53 (Q): H 7.649 7.649 7.529 0.120 RESID 54 (K): N 127.065 127.065 117.316 9.749 RESID 54 (K): HA 3.771 3.771 4.089 -0.318 RESID 54 (K): C 176.035 176.035 178.034 -1.999 RESID 54 (K): CA 59.833 59.833 58.383 1.450 RESID 54 (K): CB 32.087 32.087 32.450 -0.363 RESID 54 (K): H 9.132 9.132 7.615 1.517 RESID 55 (A): N 120.230 120.230 120.157 0.073 RESID 55 (A): HA 4.135 4.135 4.401 -0.266 RESID 55 (A): C 176.728 176.728 178.776 -2.048 RESID 55 (A): CA 55.456 55.456 53.142 2.314 RESID 55 (A): CB 18.224 18.224 18.304 -0.080 RESID 55 (A): H 9.016 9.016 7.044 1.972 RESID 56 (S): N 112.225 112.225 116.500 -4.275 RESID 56 (S): HA 4.509 4.509 4.405 0.104 RESID 56 (S): C 178.309 178.309 175.430 2.879 RESID 56 (S): CA 61.172 61.172 60.173 0.999 RESID 56 (S): CB 62.925 62.925 62.916 0.009 RESID 56 (S): H 7.097 7.097 7.725 -0.628 RESID 57 (L): N 126.317 126.317 119.795 6.522 RESID 57 (L): HA 4.327 4.327 4.160 0.167 RESID 57 (L): C 180.642 180.642 177.047 3.595 RESID 57 (L): CA 58.038 58.038 55.819 2.219 RESID 57 (L): CB 41.443 41.443 42.351 -0.908 RESID 57 (L): H 7.667 7.667 7.901 -0.234 RESID 58 (N): N 118.325 118.325 115.544 2.781 RESID 58 (N): HA 4.364 4.364 4.569 -0.205 RESID 58 (N): C 176.770 176.770 175.022 1.748 RESID 58 (N): CA 56.457 56.457 53.960 2.497 RESID 58 (N): CB 37.852 37.852 37.134 0.718 RESID 58 (N): H 8.533 8.533 8.312 0.221 RESID 59 (W): N 119.802 119.802 119.754 0.048 RESID 59 (W): HA 4.349 4.349 4.398 -0.049 RESID 59 (W): C 178.160 178.160 177.117 1.043 RESID 59 (W): CA 60.432 60.432 60.268 0.164 RESID 59 (W): CB 29.304 29.304 29.426 -0.122 RESID 59 (W): H 7.914 7.914 8.683 -0.769 RESID 60 (H): N 119.175 119.175 117.385 1.790 RESID 60 (H): HA 3.675 3.675 4.617 -0.942 RESID 60 (H): C 174.721 174.721 176.497 -1.776 RESID 60 (H): CA 60.038 60.038 57.918 2.120 RESID 60 (H): CB 28.143 28.143 30.187 -2.044 RESID 60 (H): H 8.131 8.131 8.220 -0.089 RESID 61 (M): N 114.602 114.602 116.681 -2.079 RESID 61 (M): HA 4.127 4.127 4.493 -0.366 RESID 61 (M): C 178.337 178.337 176.089 2.248 RESID 61 (M): CA 57.177 57.177 54.699 2.478 RESID 61 (M): CB 30.085 30.085 30.088 -0.003 RESID 61 (M): H 8.448 8.448 8.582 -0.134 RESID 62 (K): N 118.858 118.858 119.973 -1.115 RESID 62 (K): HA 3.998 3.998 4.091 -0.093 RESID 62 (K): C 176.716 176.716 177.076 -0.360 RESID 62 (K): CA 58.512 58.512 58.949 -0.437 RESID 62 (K): CB 31.694 31.694 33.339 -1.645 RESID 62 (K): H 7.285 7.285 7.565 -0.280 RESID 63 (K): N 117.683 117.683 116.352 1.331 RESID 63 (K): HA 3.793 3.793 4.471 -0.678 RESID 63 (K): C 179.150 179.150 174.404 4.746 RESID 63 (K): CA 57.827 57.827 55.291 2.535 RESID 63 (K): CB 31.272 31.272 35.790 -4.518 RESID 63 (K): H 7.516 7.516 7.727 -0.211 RESID 64 (H): N 115.200 115.200 119.705 -4.505 RESID 64 (H): HA 4.708 4.708 4.735 -0.027 RESID 64 (H): C 178.727 178.727 173.244 5.483 RESID 64 (H): CA 55.628 55.628 54.376 1.252 RESID 64 (H): CB 28.782 28.782 32.901 -4.119 RESID 64 (H): H 7.155 7.155 8.335 -1.180 RESID 65 (D): N 120.441 120.441 122.512 -2.071 RESID 65 (D): HA 4.503 4.503 5.088 -0.585 RESID 65 (D): C 177.648 177.648 176.930 0.718 RESID 65 (D): CA 55.296 55.296 53.432 1.864 RESID 65 (D): CB 41.122 41.122 42.787 -1.665 RESID 65 (D): H 7.653 7.653 8.646 -0.993 RESID 66 (A): N 123.184 123.184 129.874 -6.690 RESID 66 (A): HA 4.141 4.141 4.195 -0.054 RESID 66 (A): C 175.172 175.172 178.833 -3.661 RESID 66 (A): CA 53.693 53.693 54.785 -1.092 RESID 66 (A): CB 19.049 19.049 19.090 -0.041 RESID 66 (A): H 8.088 8.088 8.599 -0.511 RESID 67 (D): N 117.608 117.608 118.944 -1.336 RESID 67 (D): HA 4.175 4.175 4.466 -0.291 RESID 67 (D): C 176.687 176.687 175.677 1.010 RESID 67 (D): CA 54.842 54.842 55.575 -0.733 RESID 67 (D): CB 40.957 40.957 41.546 -0.589 RESID 67 (D): H 7.999 7.999 8.262 -0.263 RESID 68 (S): N 114.794 114.794 111.453 3.341 RESID 68 (S): HA 4.145 4.145 4.773 -0.628 RESID 68 (S): C 178.056 178.056 174.471 3.585 RESID 68 (S): CA 59.397 59.397 56.011 3.386 RESID 68 (S): CB 63.682 63.682 64.360 -0.678 RESID 68 (S): H 7.797 7.797 7.799 -0.002 RESID 69 (F): N 120.277 120.277 121.466 -1.189 RESID 69 (F): HA 4.474 4.474 4.419 0.055 RESID 69 (F): C 176.959 176.959 174.704 2.255 RESID 69 (F): CA 58.048 58.048 58.176 -0.128 RESID 69 (F): H 7.850 7.850 8.350 -0.500 RESID 70 (Y): N 121.023 121.023 120.566 0.457 RESID 70 (Y): HA 4.494 4.494 4.031 0.463 RESID 70 (Y): C 174.330 174.330 175.018 -0.688 RESID 70 (Y): CA 56.491 56.491 57.401 -0.910 RESID 70 (Y): CB 37.727 37.727 39.508 -1.781 RESID 70 (Y): H 7.818 7.818 8.020 -0.202 RESID 71 (Q): N 119.046 119.046 118.002 1.044 RESID 71 (Q): HA 4.085 4.085 3.991 0.094 RESID 71 (Q): C 175.830 175.830 174.270 1.560 RESID 71 (Q): CA 56.485 56.485 56.298 0.187 RESID 71 (Q): CB 30.291 30.291 25.494 4.797 RESID 71 (Q): H 8.352 8.352 7.603 0.749 RESID 72 (F): N 117.779 117.779 118.701 -0.922 RESID 72 (F): HA 4.850 4.850 4.722 0.128 RESID 72 (F): C 176.323 176.323 176.505 -0.182 RESID 72 (F): CA 57.157 57.157 55.842 1.315 RESID 72 (F): CB 41.106 41.106 42.276 -1.170 RESID 72 (F): H 7.901 7.901 7.462 0.439 RESID 73 (S): N 114.707 114.707 118.224 -3.517 RESID 73 (S): HA 5.469 5.469 4.397 1.072 RESID 73 (S): C 175.151 175.151 174.018 1.133 RESID 73 (S): CA 57.026 57.026 60.099 -3.073 RESID 73 (S): CB 65.963 65.963 63.462 2.501 RESID 73 (S): H 8.744 8.744 8.902 -0.158 RESID 74 (C): N 124.143 124.143 115.637 8.506 RESID 74 (C): HA 4.391 4.391 4.416 -0.025 RESID 74 (C): C 174.848 174.848 174.999 -0.151 RESID 74 (C): CA 59.743 59.743 57.128 2.615 RESID 74 (C): CB 30.581 30.581 30.306 0.275 RESID 74 (C): H 9.154 9.154 7.492 1.662 RESID 75 (N): HA 4.501 4.501 4.193 0.308 RESID 75 (N): C 173.664 173.664 176.619 -2.955 RESID 75 (N): CA 55.316 55.316 55.242 0.074 RESID 75 (N): CB 36.774 36.774 37.490 -0.716 RESID 76 (I): N 123.143 123.143 119.132 4.011 RESID 76 (I): HA 3.908 3.908 3.891 0.017 RESID 76 (I): CA 63.223 63.223 64.784 -1.561 RESID 76 (I): CB 38.269 38.269 37.372 0.897 RESID 76 (I): H 8.921 8.921 8.431 0.490 RESID 77 (C): N 116.298 116.298 118.317 -2.019 RESID 77 (C): HA 5.159 5.159 3.941 1.218 RESID 77 (C): C 174.401 174.401 176.243 -1.842 RESID 77 (C): CA 58.394 58.394 61.647 -3.252 RESID 77 (C): CB 32.743 32.743 26.867 5.876 RESID 77 (C): H 8.243 8.243 7.485 0.758 RESID 78 (G): N 113.607 113.607 111.420 2.187 RESID 78 (G): C 176.862 176.862 176.346 0.516 RESID 78 (G): CA 46.321 46.321 49.235 -2.914 RESID 78 (G): H 8.060 8.060 7.188 0.872 RESID 79 (K): N 123.134 123.134 119.939 3.195 RESID 79 (K): HA 3.950 3.950 3.765 0.185 RESID 79 (K): C 176.484 176.484 177.933 -1.449 RESID 79 (K): CA 58.342 58.342 60.464 -2.122 RESID 79 (K): CB 33.770 33.770 31.850 1.920 RESID 79 (K): H 7.977 7.977 8.120 -0.143 RESID 80 (K): N 121.440 121.440 119.342 2.098 RESID 80 (K): HA 4.884 4.884 3.928 0.956 RESID 80 (K): C 173.961 173.961 178.340 -4.379 RESID 80 (K): CA 55.524 55.524 59.300 -3.776 RESID 80 (K): CB 35.024 35.024 31.343 3.681 RESID 80 (K): H 7.918 7.918 7.570 0.348 RESID 81 (F): N 116.724 116.724 119.731 -3.007 RESID 81 (F): HA 4.598 4.598 4.295 0.303 RESID 81 (F): C 174.541 174.541 177.840 -3.299 RESID 81 (F): CA 57.359 57.359 61.794 -4.435 RESID 81 (F): CB 44.738 44.738 39.392 5.346 RESID 81 (F): H 8.725 8.725 7.715 1.010 RESID 82 (E): N 120.474 120.474 119.663 0.811 RESID 82 (E): HA 4.155 4.155 4.284 -0.129 RESID 82 (E): C 175.832 175.832 179.043 -3.211 RESID 82 (E): CA 57.900 57.900 59.437 -1.537 RESID 82 (E): CB 30.829 30.829 29.656 1.173 RESID 82 (E): H 8.775 8.775 8.341 0.434 RESID 83 (K): N 114.607 114.607 118.267 -3.660 RESID 83 (K): HA 4.607 4.607 4.126 0.481 RESID 83 (K): C 174.585 174.585 177.759 -3.174 RESID 83 (K): CA 54.369 54.369 59.196 -4.827 RESID 83 (K): CB 35.540 35.540 32.067 3.473 RESID 83 (K): H 7.547 7.547 8.076 -0.529 RESID 84 (K): N 124.921 124.921 116.925 7.996 RESID 84 (K): HA 3.073 3.073 4.308 -1.235 RESID 84 (K): C 176.545 176.545 178.587 -2.042 RESID 84 (K): CA 59.680 59.680 58.119 1.561 RESID 84 (K): CB 31.920 31.920 32.607 -0.687 RESID 84 (K): H 8.162 8.162 7.455 0.707 RESID 85 (D): N 116.468 116.468 118.543 -2.075 RESID 85 (D): HA 4.192 4.192 4.317 -0.125 RESID 85 (D): C 176.385 176.385 175.692 0.693 RESID 85 (D): CA 56.789 56.789 55.804 0.985 RESID 85 (D): CB 39.780 39.780 41.207 -1.427 RESID 85 (D): H 8.682 8.682 8.101 0.581 RESID 86 (S): N 114.601 114.601 116.742 -2.141 RESID 86 (S): HA 4.183 4.183 4.840 -0.657 RESID 86 (S): C 179.169 179.169 171.928 7.241 RESID 86 (S): CA 60.939 60.939 54.886 6.053 RESID 86 (S): CB 62.823 62.823 63.368 -0.545 RESID 86 (S): H 7.200 7.200 7.590 -0.390 RESID 87 (V): HA 2.698 2.698 4.027 -1.329 RESID 87 (V): C 178.806 178.806 175.612 3.194 RESID 87 (V): CA 66.028 66.028 62.531 3.497 RESID 87 (V): CB 31.461 31.461 31.107 0.354 RESID 88 (V): N 120.424 120.424 124.269 -3.845 RESID 88 (V): HA 3.485 3.485 4.031 -0.546 RESID 88 (V): C 176.208 176.208 176.118 0.090 RESID 88 (V): CA 66.735 66.735 62.332 4.403 RESID 88 (V): CB 31.948 31.948 32.177 -0.229 RESID 88 (V): H 7.190 7.190 8.175 -0.985 N HA C CA CB H RESID 11 (M): -2.322 -0.322 ----- 0.590 -1.617 -0.167 RESID 12 (R): -0.518 -0.044 ----- -1.643 0.439 -0.319 RESID 13 (D): 1.248 0.015 1.613 0.548 0.007 0.315 RESID 14 (Y): 1.901 -0.363 -1.111 -0.325 -4.216 0.121 RESID 15 (I): 3.125 0.271 -0.024 -1.431 1.110 -0.057 RESID 16 (C): 12.854 -0.250 -0.666 4.121 -0.912 1.531 RESID 17 (E): 9.495 0.823 -2.265 0.113 -0.869 2.226 RESID 18 (Y): 0.519 0.064 -1.565 -1.182 -0.821 1.013 RESID 19 (C): -2.400 0.864 -0.652 -3.180 5.259 0.097 RESID 20 (A): -0.660 0.857 -1.465 -0.035 -1.127 0.978 RESID 21 (R): 1.716 0.052 -3.229 -0.866 2.013 0.089 RESID 22 (A): 3.079 1.265 -3.754 -5.562 3.002 0.090 RESID 23 (F): -1.048 0.282 -4.246 -3.998 4.038 1.000 RESID 24 (K): 1.420 0.294 -1.714 -1.700 1.061 0.896 RESID 25 (S): -6.446 0.317 0.293 -5.166 3.314 -0.268 RESID 26 (S): 8.268 ----- 0.630 1.217 0.454 1.163 RESID 27 (H): ----- -0.222 -2.276 2.149 0.516 ----- RESID 28 (N): 1.933 -0.649 ----- 2.987 -0.734 0.172 RESID 29 (L): -2.552 -0.801 -0.105 2.736 ----- -0.618 RESID 30 (A): 2.236 -0.356 1.350 3.362 -0.959 -0.182 RESID 31 (V): -2.509 -0.820 2.039 6.583 -1.203 0.401 RESID 32 (H): ----- -0.257 6.016 1.961 -1.870 ----- RESID 33 (R): -3.507 -0.932 4.476 4.433 -1.132 0.505 RESID 34 (M): -7.202 -0.888 0.930 4.106 -2.518 -1.214 RESID 35 (I): -12.548 -0.321 1.671 2.180 0.565 -1.083 RESID 36 (H): -11.125 -0.147 4.567 -1.233 -0.869 -1.386 RESID 37 (T): -5.253 -0.164 2.596 0.128 -1.639 -0.277 RESID 38 (G): 1.812 ----- 1.246 2.267 ----- 0.032 RESID 39 (E): 0.121 -0.576 0.803 -0.045 ----- -0.364 RESID 40 (K): -2.054 -0.124 0.072 -1.747 -3.488 -0.695 RESID 41 (P): ----- -0.735 0.721 1.246 -1.179 ----- RESID 42 (L): -4.059 -0.129 ----- 2.598 -1.210 -0.036 RESID 43 (Q): 0.282 0.837 0.823 -1.656 3.980 -0.390 RESID 44 (C): 7.537 -0.223 0.631 1.278 2.140 1.834 RESID 45 (E): 6.542 0.237 -3.969 -1.803 0.520 0.464 RESID 46 (I): 3.757 -0.287 -1.194 -0.799 1.417 0.392 RESID 47 (C): -1.172 0.910 -0.808 -4.181 6.260 0.972 RESID 48 (G): 2.088 ----- 0.343 -1.938 ----- 0.145 RESID 49 (F): 4.615 0.059 -1.924 -1.619 2.589 -0.323 RESID 50 (T): 5.086 0.911 -3.312 -6.263 3.248 -0.375 RESID 51 (C): -5.490 0.725 -3.892 -6.691 2.766 0.136 RESID 52 (R): ----- 0.329 -5.001 -2.562 1.407 ----- RESID 53 (Q): -2.776 0.679 ----- -3.432 2.614 0.120 RESID 54 (K): 9.749 -0.318 -1.999 1.450 -0.363 1.517 RESID 55 (A): 0.073 -0.266 -2.048 2.314 -0.080 1.972 RESID 56 (S): -4.275 0.104 2.879 0.999 0.009 -0.628 RESID 57 (L): 6.522 0.167 3.595 2.219 -0.908 -0.234 RESID 58 (N): 2.781 -0.205 1.748 2.497 0.718 0.221 RESID 59 (W): 0.048 -0.049 1.043 0.164 -0.122 -0.769 RESID 60 (H): 1.790 -0.942 -1.776 2.120 -2.044 -0.089 RESID 61 (M): -2.079 -0.366 2.248 2.478 -0.003 -0.134 RESID 62 (K): -1.115 -0.093 -0.360 -0.437 -1.645 -0.280 RESID 63 (K): 1.331 -0.678 4.746 2.535 -4.518 -0.211 RESID 64 (H): -4.505 -0.027 5.483 1.252 -4.119 -1.180 RESID 65 (D): -2.071 -0.585 0.718 1.864 -1.665 -0.993 RESID 66 (A): -6.690 -0.054 -3.661 -1.092 -0.041 -0.511 RESID 67 (D): -1.336 -0.291 1.010 -0.733 -0.589 -0.263 RESID 68 (S): 3.341 -0.628 3.585 3.386 -0.678 -0.002 RESID 69 (F): -1.189 0.055 2.255 -0.128 ----- -0.500 RESID 70 (Y): 0.457 0.463 -0.688 -0.910 -1.781 -0.202 RESID 71 (Q): 1.044 0.094 1.560 0.187 4.797 0.749 RESID 72 (F): -0.922 0.128 -0.182 1.315 -1.170 0.439 RESID 73 (S): -3.517 1.072 1.133 -3.073 2.501 -0.158 RESID 74 (C): 8.506 -0.025 -0.151 2.615 0.275 1.662 RESID 75 (N): ----- 0.308 -2.955 0.074 -0.716 ----- RESID 76 (I): 4.011 0.017 ----- -1.561 0.897 0.490 RESID 77 (C): -2.019 1.218 -1.842 -3.252 5.876 0.758 RESID 78 (G): 2.187 ----- 0.516 -2.914 ----- 0.872 RESID 79 (K): 3.195 0.185 -1.449 -2.122 1.920 -0.143 RESID 80 (K): 2.098 0.956 -4.379 -3.776 3.681 0.348 RESID 81 (F): -3.007 0.303 -3.299 -4.435 5.346 1.010 RESID 82 (E): 0.811 -0.129 -3.211 -1.537 1.173 0.434 RESID 83 (K): -3.660 0.481 -3.174 -4.827 3.473 -0.529 RESID 84 (K): 7.996 -1.235 -2.042 1.561 -0.687 0.707 RESID 85 (D): -2.075 -0.125 0.693 0.985 -1.427 0.581 RESID 86 (S): -2.141 -0.657 7.241 6.053 -0.545 -0.390 RESID 87 (V): ----- -1.329 3.194 3.497 0.354 ----- RESID 88 (V): -3.845 -0.546 0.090 4.403 -0.229 -0.985 DATA CS_STAT_INFO N RMS: 4.604 ppm Count: 72 Average Difference: -0.243 +/- 4.629 ppm DATA CS_STAT_INFO HA RMS: 0.553 ppm Count: 81 Average Difference: 0.023 +/- 0.556 ppm DATA CS_STAT_INFO C RMS: 2.634 ppm Count: 72 Average Difference: 0.025 +/- 2.652 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 79 Average Difference: -0.004 +/- 2.819 ppm DATA CS_STAT_INFO CB RMS: 2.365 ppm Count: 73 Average Difference: -0.386 +/- 2.349 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 72 Average Difference: -0.146 +/- 0.766 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.857 -0.237 RESID 10 (H): CA 56.302 56.302 54.653 1.649 RESID 10 (H): CB 30.312 30.312 32.160 -1.848 RESID 11 (M): N 121.464 121.464 124.322 -2.858 RESID 11 (M): HA 4.387 4.387 4.868 -0.481 RESID 11 (M): CA 55.835 55.835 55.394 0.441 RESID 11 (M): CB 32.794 32.794 33.944 -1.150 RESID 11 (M): H 8.178 8.178 8.523 -0.345 RESID 12 (R): N 121.614 121.614 122.352 -0.738 RESID 12 (R): HA 4.244 4.244 4.241 0.003 RESID 12 (R): CA 55.802 55.802 57.657 -1.855 RESID 12 (R): CB 31.110 31.110 30.529 0.581 RESID 12 (R): H 8.209 8.209 8.460 -0.251 RESID 13 (D): N 119.634 119.634 118.653 0.981 RESID 13 (D): HA 4.667 4.667 4.589 0.078 RESID 13 (D): C 175.723 175.723 173.859 1.864 RESID 13 (D): CA 54.112 54.112 53.579 0.533 RESID 13 (D): CB 42.459 42.459 42.166 0.293 RESID 13 (D): H 7.858 7.858 7.560 0.298 RESID 14 (Y): N 120.932 120.932 120.449 0.483 RESID 14 (Y): HA 4.534 4.534 4.775 -0.241 RESID 14 (Y): C 174.767 174.767 176.189 -1.422 RESID 14 (Y): CA 57.521 57.521 57.242 0.279 RESID 14 (Y): CB 38.608 38.608 42.173 -3.565 RESID 14 (Y): H 8.676 8.676 8.544 0.132 RESID 15 (I): N 124.585 124.585 121.835 2.750 RESID 15 (I): HA 4.714 4.714 4.339 0.375 RESID 15 (I): C 175.178 175.178 175.526 -0.348 RESID 15 (I): CA 59.647 59.647 61.605 -1.958 RESID 15 (I): CB 39.969 39.969 38.566 1.403 RESID 15 (I): H 8.479 8.479 8.661 -0.182 RESID 16 (C): N 129.411 129.411 117.432 11.979 RESID 16 (C): HA 4.334 4.334 4.577 -0.243 RESID 16 (C): C 174.675 174.675 174.935 -0.260 RESID 16 (C): CA 61.303 61.303 57.773 3.530 RESID 16 (C): CB 30.233 30.233 29.586 0.647 RESID 16 (C): H 9.141 9.141 7.750 1.391 RESID 17 (E): N 133.830 133.830 127.797 6.033 RESID 17 (E): HA 4.200 4.200 3.505 0.695 RESID 17 (E): C 175.826 175.826 178.007 -2.181 RESID 17 (E): CA 58.616 58.616 59.147 -0.530 RESID 17 (E): CB 28.133 28.133 29.191 -1.058 RESID 17 (E): H 10.744 10.744 8.496 2.248 RESID 18 (Y): N 121.850 121.850 121.324 0.526 RESID 18 (Y): HA 4.316 4.316 4.264 0.052 RESID 18 (Y): C 176.782 176.782 177.800 -1.018 RESID 18 (Y): CA 60.371 60.371 61.249 -0.878 RESID 18 (Y): CB 37.374 37.374 38.222 -0.848 RESID 18 (Y): H 9.190 9.190 7.341 1.849 RESID 19 (C): N 116.138 116.138 118.996 -2.858 RESID 19 (C): HA 5.111 5.111 4.241 0.870 RESID 19 (C): C 176.019 176.019 176.662 -0.643 RESID 19 (C): CA 58.721 58.721 61.911 -3.190 RESID 19 (C): CB 32.573 32.573 27.580 4.993 RESID 19 (C): H 7.999 7.999 7.625 0.374 RESID 20 (A): N 122.058 122.058 122.433 -0.375 RESID 20 (A): HA 4.140 4.140 3.386 0.754 RESID 20 (A): C 177.014 177.014 178.392 -1.378 RESID 20 (A): CA 54.584 54.584 54.645 -0.061 RESID 20 (A): CB 17.127 17.127 18.406 -1.279 RESID 20 (A): H 8.067 8.067 7.387 0.680 RESID 21 (R): N 121.286 121.286 120.173 1.113 RESID 21 (R): HA 4.003 4.003 4.015 -0.012 RESID 21 (R): C 175.133 175.133 178.494 -3.361 RESID 21 (R): CA 58.236 58.236 59.278 -1.042 RESID 21 (R): CB 31.677 31.677 29.351 2.326 RESID 21 (R): H 7.947 7.947 7.962 -0.015 RESID 22 (A): N 123.966 123.966 120.931 3.035 RESID 22 (A): HA 5.008 5.008 3.812 1.196 RESID 22 (A): C 175.750 175.750 179.545 -3.795 RESID 22 (A): CA 50.811 50.811 56.244 -5.433 RESID 22 (A): CB 21.928 21.928 18.146 3.782 RESID 22 (A): H 7.968 7.968 7.834 0.134 RESID 23 (F): N 118.728 118.728 120.045 -1.317 RESID 23 (F): HA 4.678 4.678 4.155 0.523 RESID 23 (F): C 173.852 173.852 177.797 -3.945 RESID 23 (F): CA 57.367 57.367 61.767 -4.400 RESID 23 (F): CB 43.458 43.458 39.339 4.119 RESID 23 (F): H 9.004 9.004 7.849 1.155 RESID 24 (K): N 119.176 119.176 117.180 1.996 RESID 24 (K): HA 4.709 4.709 4.390 0.319 RESID 24 (K): C 176.934 176.934 178.349 -1.415 RESID 24 (K): CA 56.482 56.482 58.561 -2.079 RESID 24 (K): CB 33.111 33.111 32.071 1.040 RESID 24 (K): H 9.211 9.211 8.249 0.962 RESID 25 (S): N 110.950 110.950 115.531 -4.581 RESID 25 (S): HA 4.566 4.566 4.436 0.130 RESID 25 (S): C 175.671 175.671 175.034 0.637 RESID 25 (S): CA 55.683 55.683 58.989 -3.306 RESID 25 (S): CB 66.490 66.490 63.389 3.101 RESID 25 (S): H 7.474 7.474 7.585 -0.111 RESID 26 (S): N 119.411 119.411 112.721 6.690 RESID 26 (S): C 176.269 176.269 175.952 0.317 RESID 26 (S): CA 60.616 60.616 59.755 0.861 RESID 26 (S): CB 61.758 61.758 61.373 0.385 RESID 26 (S): H 8.487 8.487 7.290 1.197 RESID 27 (H): HA 4.258 4.258 4.393 -0.135 RESID 27 (H): C 173.658 173.658 177.037 -3.379 RESID 27 (H): CA 59.581 59.581 58.221 1.360 RESID 27 (H): CB 29.913 29.913 29.084 0.829 RESID 28 (N): N 117.126 117.126 115.986 1.140 RESID 28 (N): HA 4.216 4.216 4.610 -0.394 RESID 28 (N): CA 55.547 55.547 52.889 2.658 RESID 28 (N): CB 37.634 37.634 36.780 0.854 RESID 28 (N): H 7.681 7.681 7.782 -0.101 RESID 29 (L): N 121.121 121.121 124.061 -2.940 RESID 29 (L): HA 3.177 3.177 4.210 -1.033 RESID 29 (L): C 176.205 176.205 176.369 -0.164 RESID 29 (L): CA 57.893 57.893 54.569 3.325 RESID 29 (L): H 7.300 7.300 7.798 -0.498 RESID 30 (A): N 122.058 122.058 122.706 -0.648 RESID 30 (A): HA 3.917 3.917 4.105 -0.188 RESID 30 (A): C 178.363 178.363 177.651 0.712 RESID 30 (A): CA 55.487 55.487 53.504 1.983 RESID 30 (A): CB 17.947 17.947 19.456 -1.509 RESID 30 (A): H 7.987 7.987 7.694 0.293 RESID 31 (V): N 116.442 116.442 119.542 -3.100 RESID 31 (V): HA 3.556 3.556 4.246 -0.690 RESID 31 (V): C 176.352 176.352 175.066 1.286 RESID 31 (V): CA 65.936 65.936 60.075 5.861 RESID 31 (V): CB 32.281 32.281 31.077 1.204 RESID 31 (V): H 7.636 7.636 7.949 -0.313 RESID 32 (H): HA 4.125 4.125 4.333 -0.208 RESID 32 (H): C 180.696 180.696 174.724 5.972 RESID 32 (H): CA 59.377 59.377 57.843 1.534 RESID 32 (H): CB 28.332 28.332 30.206 -1.874 RESID 33 (R): N 115.795 115.795 117.390 -1.595 RESID 33 (R): HA 3.658 3.658 4.644 -0.986 RESID 33 (R): C 178.735 178.735 174.218 4.517 RESID 33 (R): CA 60.012 60.012 55.544 4.468 RESID 33 (R): CB 31.144 31.144 33.114 -1.970 RESID 33 (R): H 8.633 8.633 7.817 0.816 RESID 34 (M): N 115.672 115.672 122.789 -7.117 RESID 34 (M): HA 4.211 4.211 5.018 -0.807 RESID 34 (M): C 176.427 176.427 175.248 1.179 RESID 34 (M): CA 57.866 57.866 53.897 3.970 RESID 34 (M): CB 32.221 32.221 35.285 -3.064 RESID 34 (M): H 7.057 7.057 8.168 -1.111 RESID 35 (I): N 116.381 116.381 128.911 -12.530 RESID 35 (I): HA 3.904 3.904 4.340 -0.436 RESID 35 (I): C 177.504 177.504 175.737 1.767 RESID 35 (I): CA 63.402 63.402 60.488 2.914 RESID 35 (I): CB 37.724 37.724 37.622 0.102 RESID 35 (I): H 7.811 7.811 8.786 -0.975 RESID 36 (H): N 117.423 117.423 129.064 -11.641 RESID 36 (H): HA 4.481 4.481 4.565 -0.084 RESID 36 (H): C 178.413 178.413 173.623 4.790 RESID 36 (H): CA 55.260 55.260 56.538 -1.278 RESID 36 (H): CB 28.066 28.066 28.776 -0.710 RESID 36 (H): H 7.247 7.247 8.853 -1.606 RESID 37 (T): N 110.804 110.804 119.653 -8.849 RESID 37 (T): HA 4.160 4.160 4.215 -0.055 RESID 37 (T): C 177.179 177.179 175.015 2.164 RESID 37 (T): CA 62.791 62.791 63.295 -0.504 RESID 37 (T): CB 69.712 69.712 70.234 -0.521 RESID 37 (T): H 7.553 7.553 8.016 -0.463 RESID 38 (G): N 110.842 110.842 109.553 1.289 RESID 38 (G): C 175.821 175.821 175.418 0.403 RESID 38 (G): CA 45.403 45.403 43.437 1.966 RESID 38 (G): H 8.195 8.195 8.539 -0.344 RESID 39 (E): N 120.441 120.441 120.916 -0.475 RESID 39 (E): HA 4.238 4.238 4.674 -0.436 RESID 39 (E): C 175.390 175.390 174.634 0.756 RESID 39 (E): CA 56.572 56.572 56.728 -0.156 RESID 39 (E): H 7.953 7.953 8.320 -0.367 RESID 40 (K): N 123.624 123.624 126.258 -2.634 RESID 40 (K): HA 4.534 4.534 4.651 -0.117 RESID 40 (K): C 174.124 174.124 173.965 0.159 RESID 40 (K): CA 54.236 54.236 56.188 -1.952 RESID 40 (K): CB 32.769 32.769 35.831 -3.062 RESID 40 (K): H 8.321 8.321 7.979 0.342 RESID 41 (P): HA 4.404 4.404 5.041 -0.637 RESID 41 (P): C 176.103 176.103 175.492 0.611 RESID 41 (P): CA 63.174 63.174 62.590 0.584 RESID 41 (P): CB 32.306 32.306 33.146 -0.840 RESID 42 (L): N 122.177 122.177 127.016 -4.839 RESID 42 (L): HA 4.381 4.381 4.758 -0.377 RESID 42 (L): CA 54.626 54.626 52.201 2.425 RESID 42 (L): CB 42.719 42.719 44.513 -1.794 RESID 42 (L): H 8.293 8.293 8.587 -0.294 RESID 43 (Q): N 119.188 119.188 117.546 1.642 RESID 43 (Q): HA 5.181 5.181 4.474 0.707 RESID 43 (Q): C 176.325 176.325 174.827 1.498 RESID 43 (Q): CA 53.898 53.898 54.793 -0.895 RESID 43 (Q): CB 32.969 32.969 28.468 4.501 RESID 43 (Q): H 8.180 8.180 8.536 -0.356 RESID 44 (C): N 127.346 127.346 120.335 7.011 RESID 44 (C): HA 4.453 4.453 4.725 -0.272 RESID 44 (C): C 175.677 175.677 174.421 1.256 RESID 44 (C): CA 59.437 59.437 58.153 1.284 RESID 44 (C): CB 30.721 30.721 29.052 1.669 RESID 44 (C): H 9.299 9.299 7.598 1.701 RESID 45 (E): N 131.846 131.846 126.683 5.163 RESID 45 (E): HA 4.178 4.178 4.023 0.155 RESID 45 (E): C 174.655 174.655 177.263 -2.608 RESID 45 (E): CA 58.342 58.342 59.579 -1.237 RESID 45 (E): CB 29.819 29.819 29.540 0.279 RESID 45 (E): H 9.602 9.602 9.029 0.573 RESID 46 (I): N 121.898 121.898 118.545 3.353 RESID 46 (I): HA 3.840 3.840 3.902 -0.062 RESID 46 (I): C 177.404 177.404 178.084 -0.680 RESID 46 (I): CA 63.494 63.494 64.003 -0.509 RESID 46 (I): CB 38.461 38.461 36.937 1.524 RESID 46 (I): H 8.973 8.973 8.401 0.572 RESID 47 (C): N 117.274 117.274 117.940 -0.666 RESID 47 (C): HA 5.231 5.231 4.484 0.747 RESID 47 (C): C 176.087 176.087 177.098 -1.011 RESID 47 (C): CA 58.455 58.455 61.978 -3.523 RESID 47 (C): CB 33.590 33.590 27.792 5.798 RESID 47 (C): H 8.432 8.432 7.498 0.934 RESID 48 (G): N 112.655 112.655 109.945 2.710 RESID 48 (G): C 177.177 177.177 177.043 0.134 RESID 48 (G): CA 46.253 46.253 48.250 -1.997 RESID 48 (G): H 8.016 8.016 7.694 0.322 RESID 49 (F): N 125.000 125.000 120.681 4.319 RESID 49 (F): HA 4.272 4.272 4.083 0.189 RESID 49 (F): C 176.313 176.313 177.807 -1.494 RESID 49 (F): CA 59.750 59.750 61.374 -1.624 RESID 49 (F): CB 41.278 41.278 37.993 3.285 RESID 49 (F): H 8.333 8.333 8.611 -0.278 RESID 50 (T): N 118.297 118.297 112.286 6.011 RESID 50 (T): HA 5.150 5.150 4.092 1.058 RESID 50 (T): C 173.480 173.480 176.846 -3.366 RESID 50 (T): CA 59.186 59.186 65.334 -6.147 RESID 50 (T): CB 71.954 71.954 68.323 3.631 RESID 50 (T): H 7.336 7.336 7.403 -0.067 RESID 51 (C): N 115.101 115.101 120.199 -5.098 RESID 51 (C): HA 4.540 4.540 3.824 0.716 RESID 51 (C): C 173.381 173.381 177.081 -3.700 RESID 51 (C): CA 56.305 56.305 62.907 -6.602 RESID 51 (C): CB 30.578 30.578 27.878 2.700 RESID 51 (C): H 8.318 8.318 8.280 0.038 RESID 52 (R): HA 4.566 4.566 4.355 0.211 RESID 52 (R): C 172.494 172.494 177.796 -5.302 RESID 52 (R): CA 56.923 56.923 58.150 -1.227 RESID 52 (R): CB 31.891 31.891 29.833 2.058 RESID 53 (Q): N 115.534 115.534 119.383 -3.849 RESID 53 (Q): HA 4.719 4.719 3.970 0.749 RESID 53 (Q): CA 54.637 54.637 58.717 -4.080 RESID 53 (Q): CB 30.904 30.904 28.100 2.804 RESID 53 (Q): H 7.649 7.649 7.720 -0.071 RESID 54 (K): N 127.065 127.065 117.174 9.891 RESID 54 (K): HA 3.771 3.771 4.016 -0.245 RESID 54 (K): C 176.035 176.035 177.843 -1.808 RESID 54 (K): CA 59.833 59.833 58.013 1.820 RESID 54 (K): CB 32.087 32.087 31.708 0.379 RESID 54 (K): H 9.132 9.132 7.429 1.703 RESID 55 (A): N 120.230 120.230 118.270 1.960 RESID 55 (A): HA 4.135 4.135 4.306 -0.171 RESID 55 (A): C 176.728 176.728 179.010 -2.282 RESID 55 (A): CA 55.456 55.456 53.324 2.132 RESID 55 (A): CB 18.224 18.224 19.179 -0.955 RESID 55 (A): H 9.016 9.016 7.191 1.825 RESID 56 (S): N 112.225 112.225 115.822 -3.597 RESID 56 (S): HA 4.509 4.509 4.278 0.231 RESID 56 (S): C 178.309 178.309 175.038 3.271 RESID 56 (S): CA 61.172 61.172 59.651 1.521 RESID 56 (S): CB 62.925 62.925 63.315 -0.390 RESID 56 (S): H 7.097 7.097 7.760 -0.663 RESID 57 (L): N 126.317 126.317 119.618 6.699 RESID 57 (L): HA 4.327 4.327 4.321 0.006 RESID 57 (L): C 180.642 180.642 176.063 4.579 RESID 57 (L): CA 58.038 58.038 54.423 3.615 RESID 57 (L): CB 41.443 41.443 42.006 -0.563 RESID 57 (L): H 7.667 7.667 7.445 0.222 RESID 58 (N): N 118.325 118.325 117.818 0.507 RESID 58 (N): HA 4.364 4.364 4.703 -0.339 RESID 58 (N): C 176.770 176.770 176.259 0.511 RESID 58 (N): CA 56.457 56.457 53.424 3.033 RESID 58 (N): CB 37.852 37.852 38.520 -0.668 RESID 58 (N): H 8.533 8.533 7.730 0.803 RESID 59 (W): N 119.802 119.802 126.846 -7.044 RESID 59 (W): HA 4.349 4.349 4.588 -0.239 RESID 59 (W): C 178.160 178.160 177.158 1.002 RESID 59 (W): CA 60.432 60.432 58.912 1.520 RESID 59 (W): CB 29.304 29.304 29.158 0.146 RESID 59 (W): H 7.914 7.914 8.158 -0.244 RESID 60 (H): N 119.175 119.175 118.352 0.823 RESID 60 (H): HA 3.675 3.675 4.527 -0.852 RESID 60 (H): C 174.721 174.721 176.266 -1.545 RESID 60 (H): CA 60.038 60.038 57.083 2.955 RESID 60 (H): CB 28.143 28.143 28.639 -0.496 RESID 60 (H): H 8.131 8.131 7.942 0.189 RESID 61 (M): N 114.602 114.602 117.057 -2.455 RESID 61 (M): HA 4.127 4.127 4.281 -0.154 RESID 61 (M): C 178.337 178.337 176.420 1.917 RESID 61 (M): CA 57.177 57.177 55.525 1.652 RESID 61 (M): CB 30.085 30.085 31.017 -0.932 RESID 61 (M): H 8.448 8.448 7.826 0.622 RESID 62 (K): N 118.858 118.858 118.687 0.171 RESID 62 (K): HA 3.998 3.998 3.505 0.493 RESID 62 (K): C 176.716 176.716 176.339 0.377 RESID 62 (K): CA 58.512 58.512 57.958 0.554 RESID 62 (K): CB 31.694 31.694 32.700 -1.006 RESID 62 (K): H 7.285 7.285 7.466 -0.181 RESID 63 (K): N 117.683 117.683 117.974 -0.291 RESID 63 (K): HA 3.793 3.793 4.502 -0.709 RESID 63 (K): C 179.150 179.150 174.737 4.413 RESID 63 (K): CA 57.827 57.827 55.155 2.672 RESID 63 (K): CB 31.272 31.272 35.929 -4.657 RESID 63 (K): H 7.516 7.516 7.654 -0.138 RESID 64 (H): N 115.200 115.200 120.035 -4.835 RESID 64 (H): HA 4.708 4.708 4.690 0.018 RESID 64 (H): C 178.727 178.727 173.324 5.403 RESID 64 (H): CA 55.628 55.628 55.296 0.332 RESID 64 (H): CB 28.782 28.782 32.335 -3.553 RESID 64 (H): H 7.155 7.155 8.303 -1.148 RESID 65 (D): N 120.441 120.441 123.057 -2.616 RESID 65 (D): HA 4.503 4.503 4.901 -0.398 RESID 65 (D): C 177.648 177.648 176.185 1.463 RESID 65 (D): CA 55.296 55.296 53.196 2.100 RESID 65 (D): CB 41.122 41.122 41.549 -0.427 RESID 65 (D): H 7.653 7.653 8.612 -0.959 RESID 66 (A): N 123.184 123.184 129.800 -6.616 RESID 66 (A): HA 4.141 4.141 4.241 -0.100 RESID 66 (A): C 175.172 175.172 178.574 -3.402 RESID 66 (A): CA 53.693 53.693 54.338 -0.645 RESID 66 (A): CB 19.049 19.049 18.965 0.084 RESID 66 (A): H 8.088 8.088 8.684 -0.596 RESID 67 (D): N 117.608 117.608 119.693 -2.085 RESID 67 (D): HA 4.175 4.175 4.492 -0.317 RESID 67 (D): C 176.687 176.687 176.646 0.041 RESID 67 (D): CA 54.842 54.842 55.000 -0.158 RESID 67 (D): CB 40.957 40.957 41.472 -0.515 RESID 67 (D): H 7.999 7.999 8.174 -0.175 RESID 68 (S): N 114.794 114.794 113.658 1.136 RESID 68 (S): HA 4.145 4.145 4.778 -0.633 RESID 68 (S): C 178.056 178.056 174.619 3.437 RESID 68 (S): CA 59.397 59.397 56.018 3.379 RESID 68 (S): CB 63.682 63.682 64.118 -0.436 RESID 68 (S): H 7.797 7.797 7.824 -0.027 RESID 69 (F): N 120.277 120.277 122.400 -2.123 RESID 69 (F): HA 4.474 4.474 4.559 -0.085 RESID 69 (F): C 176.959 176.959 174.916 2.043 RESID 69 (F): CA 58.048 58.048 57.844 0.204 RESID 69 (F): H 7.850 7.850 8.562 -0.712 RESID 70 (Y): N 121.023 121.023 123.129 -2.106 RESID 70 (Y): HA 4.494 4.494 4.049 0.445 RESID 70 (Y): C 174.330 174.330 174.673 -0.343 RESID 70 (Y): CA 56.491 56.491 57.452 -0.961 RESID 70 (Y): CB 37.727 37.727 39.123 -1.396 RESID 70 (Y): H 7.818 7.818 8.011 -0.193 RESID 71 (Q): N 119.046 119.046 117.819 1.227 RESID 71 (Q): HA 4.085 4.085 3.936 0.149 RESID 71 (Q): C 175.830 175.830 174.104 1.726 RESID 71 (Q): CA 56.485 56.485 56.236 0.249 RESID 71 (Q): CB 30.291 30.291 25.695 4.596 RESID 71 (Q): H 8.352 8.352 7.896 0.456 RESID 72 (F): N 117.779 117.779 119.344 -1.565 RESID 72 (F): HA 4.850 4.850 5.053 -0.203 RESID 72 (F): C 176.323 176.323 175.719 0.604 RESID 72 (F): CA 57.157 57.157 56.635 0.522 RESID 72 (F): CB 41.106 41.106 42.583 -1.477 RESID 72 (F): H 7.901 7.901 7.613 0.288 RESID 73 (S): N 114.707 114.707 116.227 -1.520 RESID 73 (S): HA 5.469 5.469 4.479 0.990 RESID 73 (S): C 175.151 175.151 174.190 0.961 RESID 73 (S): CA 57.026 57.026 59.715 -2.689 RESID 73 (S): CB 65.963 65.963 64.288 1.675 RESID 73 (S): H 8.744 8.744 9.029 -0.285 RESID 74 (C): N 124.143 124.143 116.744 7.399 RESID 74 (C): HA 4.391 4.391 4.756 -0.365 RESID 74 (C): C 174.848 174.848 175.509 -0.661 RESID 74 (C): CA 59.743 59.743 57.879 1.864 RESID 74 (C): CB 30.581 30.581 29.523 1.058 RESID 74 (C): H 9.154 9.154 7.825 1.329 RESID 75 (N): HA 4.501 4.501 3.819 0.682 RESID 75 (N): C 173.664 173.664 177.053 -3.389 RESID 75 (N): CA 55.316 55.316 56.301 -0.985 RESID 75 (N): CB 36.774 36.774 38.004 -1.230 RESID 76 (I): N 123.143 123.143 119.051 4.092 RESID 76 (I): HA 3.908 3.908 3.855 0.053 RESID 76 (I): CA 63.223 63.223 64.775 -1.552 RESID 76 (I): CB 38.269 38.269 37.766 0.503 RESID 76 (I): H 8.921 8.921 8.243 0.678 RESID 77 (C): N 116.298 116.298 117.839 -1.541 RESID 77 (C): HA 5.159 5.159 3.909 1.250 RESID 77 (C): C 174.401 174.401 176.530 -2.129 RESID 77 (C): CA 58.394 58.394 61.872 -3.478 RESID 77 (C): CB 32.743 32.743 26.809 5.934 RESID 77 (C): H 8.243 8.243 7.737 0.506 RESID 78 (G): N 113.607 113.607 111.201 2.406 RESID 78 (G): C 176.862 176.862 176.257 0.605 RESID 78 (G): CA 46.321 46.321 49.129 -2.808 RESID 78 (G): H 8.060 8.060 7.074 0.986 RESID 79 (K): N 123.134 123.134 120.343 2.791 RESID 79 (K): HA 3.950 3.950 3.703 0.247 RESID 79 (K): C 176.484 176.484 178.039 -1.555 RESID 79 (K): CA 58.342 58.342 60.843 -2.501 RESID 79 (K): CB 33.770 33.770 31.663 2.107 RESID 79 (K): H 7.977 7.977 7.983 -0.006 RESID 80 (K): N 121.440 121.440 119.407 2.033 RESID 80 (K): HA 4.884 4.884 3.948 0.936 RESID 80 (K): C 173.961 173.961 178.302 -4.341 RESID 80 (K): CA 55.524 55.524 59.371 -3.847 RESID 80 (K): CB 35.024 35.024 31.437 3.587 RESID 80 (K): H 7.918 7.918 7.531 0.387 RESID 81 (F): N 116.724 116.724 119.569 -2.845 RESID 81 (F): HA 4.598 4.598 4.278 0.320 RESID 81 (F): C 174.541 174.541 177.952 -3.411 RESID 81 (F): CA 57.359 57.359 61.895 -4.536 RESID 81 (F): CB 44.738 44.738 39.298 5.439 RESID 81 (F): H 8.725 8.725 7.797 0.928 RESID 82 (E): N 120.474 120.474 119.931 0.543 RESID 82 (E): HA 4.155 4.155 4.333 -0.178 RESID 82 (E): C 175.832 175.832 178.941 -3.109 RESID 82 (E): CA 57.900 57.900 59.275 -1.375 RESID 82 (E): CB 30.829 30.829 29.764 1.065 RESID 82 (E): H 8.775 8.775 8.515 0.260 RESID 83 (K): N 114.607 114.607 116.960 -2.353 RESID 83 (K): HA 4.607 4.607 4.179 0.427 RESID 83 (K): C 174.585 174.585 176.905 -2.320 RESID 83 (K): CA 54.369 54.369 58.875 -4.506 RESID 83 (K): CB 35.540 35.540 32.226 3.314 RESID 83 (K): H 7.547 7.547 7.994 -0.447 RESID 84 (K): N 124.921 124.921 117.220 7.701 RESID 84 (K): HA 3.073 3.073 4.338 -1.265 RESID 84 (K): C 176.545 176.545 178.256 -1.711 RESID 84 (K): CA 59.680 59.680 57.251 2.429 RESID 84 (K): CB 31.920 31.920 33.270 -1.350 RESID 84 (K): H 8.162 8.162 7.312 0.850 RESID 85 (D): N 116.468 116.468 118.354 -1.886 RESID 85 (D): HA 4.192 4.192 4.346 -0.154 RESID 85 (D): C 176.385 176.385 175.798 0.587 RESID 85 (D): CA 56.789 56.789 55.687 1.102 RESID 85 (D): CB 39.780 39.780 41.042 -1.262 RESID 85 (D): H 8.682 8.682 8.046 0.636 RESID 86 (S): N 114.601 114.601 116.921 -2.320 RESID 86 (S): HA 4.183 4.183 4.789 -0.606 RESID 86 (S): C 179.169 179.169 172.245 6.924 RESID 86 (S): CA 60.939 60.939 55.161 5.778 RESID 86 (S): CB 62.823 62.823 64.201 -1.378 RESID 86 (S): H 7.200 7.200 7.600 -0.400 RESID 87 (V): HA 2.698 2.698 4.186 -1.488 RESID 87 (V): C 178.806 178.806 175.090 3.716 RESID 87 (V): CA 66.028 66.028 62.316 3.712 RESID 87 (V): CB 31.461 31.461 31.028 0.433 RESID 88 (V): N 120.424 120.424 124.244 -3.820 RESID 88 (V): HA 3.485 3.485 4.471 -0.986 RESID 88 (V): C 176.208 176.208 174.830 1.378 RESID 88 (V): CA 66.735 66.735 61.440 5.295 RESID 88 (V): CB 31.948 31.948 33.830 -1.882 RESID 88 (V): H 7.190 7.190 7.978 -0.788 N HA C CA CB H RESID 11 (M): -2.858 -0.481 ----- 0.441 -1.150 -0.345 RESID 12 (R): -0.738 0.003 ----- -1.855 0.581 -0.251 RESID 13 (D): 0.981 0.078 1.864 0.533 0.293 0.298 RESID 14 (Y): 0.483 -0.241 -1.422 0.279 -3.565 0.132 RESID 15 (I): 2.750 0.375 -0.348 -1.958 1.403 -0.182 RESID 16 (C): 11.979 -0.243 -0.260 3.530 0.647 1.391 RESID 17 (E): 6.033 0.695 -2.181 -0.530 -1.058 2.248 RESID 18 (Y): 0.526 0.052 -1.018 -0.878 -0.848 1.849 RESID 19 (C): -2.858 0.870 -0.643 -3.190 4.993 0.374 RESID 20 (A): -0.375 0.754 -1.378 -0.061 -1.279 0.680 RESID 21 (R): 1.113 -0.012 -3.361 -1.042 2.326 -0.015 RESID 22 (A): 3.035 1.196 -3.795 -5.433 3.782 0.134 RESID 23 (F): -1.317 0.523 -3.945 -4.400 4.119 1.155 RESID 24 (K): 1.996 0.319 -1.415 -2.079 1.040 0.962 RESID 25 (S): -4.581 0.130 0.637 -3.306 3.101 -0.111 RESID 26 (S): 6.690 ----- 0.317 0.861 0.385 1.197 RESID 27 (H): ----- -0.135 -3.379 1.360 0.829 ----- RESID 28 (N): 1.140 -0.394 ----- 2.658 0.854 -0.101 RESID 29 (L): -2.940 -1.033 -0.164 3.325 ----- -0.498 RESID 30 (A): -0.648 -0.188 0.712 1.983 -1.509 0.293 RESID 31 (V): -3.100 -0.690 1.286 5.861 1.204 -0.313 RESID 32 (H): ----- -0.208 5.972 1.534 -1.874 ----- RESID 33 (R): -1.595 -0.986 4.517 4.468 -1.970 0.816 RESID 34 (M): -7.117 -0.807 1.179 3.970 -3.064 -1.111 RESID 35 (I): -12.530 -0.436 1.767 2.914 0.102 -0.975 RESID 36 (H): -11.641 -0.084 4.790 -1.278 -0.710 -1.606 RESID 37 (T): -8.849 -0.055 2.164 -0.504 -0.521 -0.463 RESID 38 (G): 1.289 ----- 0.403 1.966 ----- -0.344 RESID 39 (E): -0.475 -0.436 0.756 -0.156 ----- -0.367 RESID 40 (K): -2.634 -0.117 0.159 -1.952 -3.062 0.342 RESID 41 (P): ----- -0.637 0.611 0.584 -0.840 ----- RESID 42 (L): -4.839 -0.377 ----- 2.425 -1.794 -0.294 RESID 43 (Q): 1.642 0.707 1.498 -0.895 4.501 -0.356 RESID 44 (C): 7.011 -0.272 1.256 1.284 1.669 1.701 RESID 45 (E): 5.163 0.155 -2.608 -1.237 0.279 0.573 RESID 46 (I): 3.353 -0.062 -0.680 -0.509 1.524 0.572 RESID 47 (C): -0.666 0.747 -1.011 -3.523 5.798 0.934 RESID 48 (G): 2.710 ----- 0.134 -1.997 ----- 0.322 RESID 49 (F): 4.319 0.189 -1.494 -1.624 3.285 -0.278 RESID 50 (T): 6.011 1.058 -3.366 -6.147 3.631 -0.067 RESID 51 (C): -5.098 0.716 -3.700 -6.602 2.700 0.038 RESID 52 (R): ----- 0.211 -5.302 -1.227 2.058 ----- RESID 53 (Q): -3.849 0.749 ----- -4.080 2.804 -0.071 RESID 54 (K): 9.891 -0.245 -1.808 1.820 0.379 1.703 RESID 55 (A): 1.960 -0.171 -2.282 2.132 -0.955 1.825 RESID 56 (S): -3.597 0.231 3.271 1.521 -0.390 -0.663 RESID 57 (L): 6.699 0.006 4.579 3.615 -0.563 0.222 RESID 58 (N): 0.507 -0.339 0.511 3.033 -0.668 0.803 RESID 59 (W): -7.044 -0.239 1.002 1.520 0.146 -0.244 RESID 60 (H): 0.823 -0.852 -1.545 2.955 -0.496 0.189 RESID 61 (M): -2.455 -0.154 1.917 1.652 -0.932 0.622 RESID 62 (K): 0.171 0.493 0.377 0.554 -1.006 -0.181 RESID 63 (K): -0.291 -0.709 4.413 2.672 -4.657 -0.138 RESID 64 (H): -4.835 0.018 5.403 0.332 -3.553 -1.148 RESID 65 (D): -2.616 -0.398 1.463 2.100 -0.427 -0.959 RESID 66 (A): -6.616 -0.100 -3.402 -0.645 0.084 -0.596 RESID 67 (D): -2.085 -0.317 0.041 -0.158 -0.515 -0.175 RESID 68 (S): 1.136 -0.633 3.437 3.379 -0.436 -0.027 RESID 69 (F): -2.123 -0.085 2.043 0.204 ----- -0.712 RESID 70 (Y): -2.106 0.445 -0.343 -0.961 -1.396 -0.193 RESID 71 (Q): 1.227 0.149 1.726 0.249 4.596 0.456 RESID 72 (F): -1.565 -0.203 0.604 0.522 -1.477 0.288 RESID 73 (S): -1.520 0.990 0.961 -2.689 1.675 -0.285 RESID 74 (C): 7.399 -0.365 -0.661 1.864 1.058 1.329 RESID 75 (N): ----- 0.682 -3.389 -0.985 -1.230 ----- RESID 76 (I): 4.092 0.053 ----- -1.552 0.503 0.678 RESID 77 (C): -1.541 1.250 -2.129 -3.478 5.934 0.506 RESID 78 (G): 2.406 ----- 0.605 -2.808 ----- 0.986 RESID 79 (K): 2.791 0.247 -1.555 -2.501 2.107 -0.006 RESID 80 (K): 2.033 0.936 -4.341 -3.847 3.587 0.387 RESID 81 (F): -2.845 0.320 -3.411 -4.536 5.439 0.928 RESID 82 (E): 0.543 -0.178 -3.109 -1.375 1.065 0.260 RESID 83 (K): -2.353 0.427 -2.320 -4.506 3.314 -0.447 RESID 84 (K): 7.701 -1.265 -1.711 2.429 -1.350 0.850 RESID 85 (D): -1.886 -0.154 0.587 1.102 -1.262 0.636 RESID 86 (S): -2.320 -0.606 6.924 5.778 -1.378 -0.400 RESID 87 (V): ----- -1.488 3.716 3.712 0.433 ----- RESID 88 (V): -3.820 -0.986 1.378 5.295 -1.882 -0.788 DATA CS_STAT_INFO N RMS: 4.498 ppm Count: 72 Average Difference: 0.177 +/- 4.526 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 81 Average Difference: 0.023 +/- 0.564 ppm DATA CS_STAT_INFO C RMS: 2.609 ppm Count: 72 Average Difference: -0.021 +/- 2.627 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 79 Average Difference: -0.045 +/- 2.762 ppm DATA CS_STAT_INFO CB RMS: 2.364 ppm Count: 73 Average Difference: -0.473 +/- 2.332 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 72 Average Difference: -0.194 +/- 0.766 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.865 -0.245 RESID 10 (H): CA 56.302 56.302 55.362 0.940 RESID 10 (H): CB 30.312 30.312 32.306 -1.994 RESID 11 (M): N 121.464 121.464 124.191 -2.727 RESID 11 (M): HA 4.387 4.387 4.715 -0.328 RESID 11 (M): CA 55.835 55.835 55.290 0.545 RESID 11 (M): CB 32.794 32.794 34.210 -1.416 RESID 11 (M): H 8.178 8.178 8.474 -0.296 RESID 12 (R): N 121.614 121.614 122.390 -0.776 RESID 12 (R): HA 4.244 4.244 4.294 -0.050 RESID 12 (R): CA 55.802 55.802 57.712 -1.910 RESID 12 (R): CB 31.110 31.110 30.673 0.437 RESID 12 (R): H 8.209 8.209 8.496 -0.287 RESID 13 (D): N 119.634 119.634 118.791 0.843 RESID 13 (D): HA 4.667 4.667 4.629 0.038 RESID 13 (D): C 175.723 175.723 173.958 1.765 RESID 13 (D): CA 54.112 54.112 53.575 0.537 RESID 13 (D): CB 42.459 42.459 42.654 -0.195 RESID 13 (D): H 7.858 7.858 7.564 0.293 RESID 14 (Y): N 120.932 120.932 119.598 1.334 RESID 14 (Y): HA 4.534 4.534 4.779 -0.245 RESID 14 (Y): C 174.767 174.767 176.377 -1.610 RESID 14 (Y): CA 57.521 57.521 57.531 -0.010 RESID 14 (Y): CB 38.608 38.608 42.385 -3.777 RESID 14 (Y): H 8.676 8.676 8.745 -0.069 RESID 15 (I): N 124.585 124.585 124.343 0.242 RESID 15 (I): HA 4.714 4.714 3.975 0.739 RESID 15 (I): C 175.178 175.178 175.089 0.089 RESID 15 (I): CA 59.647 59.647 63.924 -4.277 RESID 15 (I): CB 39.969 39.969 38.463 1.506 RESID 15 (I): H 8.479 8.479 8.850 -0.371 RESID 16 (C): N 129.411 129.411 114.156 15.255 RESID 16 (C): HA 4.334 4.334 4.548 -0.214 RESID 16 (C): C 174.675 174.675 175.167 -0.492 RESID 16 (C): CA 61.303 61.303 57.642 3.661 RESID 16 (C): CB 30.233 30.233 31.040 -0.807 RESID 16 (C): H 9.141 9.141 7.906 1.235 RESID 17 (E): N 133.830 133.830 124.194 9.636 RESID 17 (E): HA 4.200 4.200 3.841 0.359 RESID 17 (E): C 175.826 175.826 177.982 -2.156 RESID 17 (E): CA 58.616 58.616 59.028 -0.412 RESID 17 (E): CB 28.133 28.133 29.386 -1.253 RESID 17 (E): H 10.744 10.744 8.342 2.402 RESID 18 (Y): N 121.850 121.850 121.544 0.306 RESID 18 (Y): HA 4.316 4.316 4.160 0.156 RESID 18 (Y): C 176.782 176.782 177.430 -0.648 RESID 18 (Y): CA 60.371 60.371 61.103 -0.733 RESID 18 (Y): CB 37.374 37.374 38.565 -1.191 RESID 18 (Y): H 9.190 9.190 8.405 0.785 RESID 19 (C): N 116.138 116.138 118.523 -2.385 RESID 19 (C): HA 5.111 5.111 4.224 0.887 RESID 19 (C): C 176.019 176.019 176.877 -0.858 RESID 19 (C): CA 58.721 58.721 61.871 -3.150 RESID 19 (C): CB 32.573 32.573 27.151 5.422 RESID 19 (C): H 7.999 7.999 7.991 0.008 RESID 20 (A): N 122.058 122.058 122.435 -0.377 RESID 20 (A): HA 4.140 4.140 3.308 0.832 RESID 20 (A): C 177.014 177.014 178.499 -1.485 RESID 20 (A): CA 54.584 54.584 54.584 0.000 RESID 20 (A): CB 17.127 17.127 18.392 -1.265 RESID 20 (A): H 8.067 8.067 7.424 0.643 RESID 21 (R): N 121.286 121.286 120.070 1.216 RESID 21 (R): HA 4.003 4.003 4.151 -0.148 RESID 21 (R): C 175.133 175.133 178.205 -3.072 RESID 21 (R): CA 58.236 58.236 58.953 -0.717 RESID 21 (R): CB 31.677 31.677 29.461 2.216 RESID 21 (R): H 7.947 7.947 7.704 0.243 RESID 22 (A): N 123.966 123.966 120.610 3.356 RESID 22 (A): HA 5.008 5.008 3.798 1.210 RESID 22 (A): C 175.750 175.750 179.349 -3.599 RESID 22 (A): CA 50.811 50.811 56.668 -5.857 RESID 22 (A): CB 21.928 21.928 18.637 3.291 RESID 22 (A): H 7.968 7.968 7.555 0.413 RESID 23 (F): N 118.728 118.728 119.973 -1.245 RESID 23 (F): HA 4.678 4.678 4.240 0.438 RESID 23 (F): C 173.852 173.852 178.265 -4.413 RESID 23 (F): CA 57.367 57.367 61.636 -4.269 RESID 23 (F): CB 43.458 43.458 39.300 4.158 RESID 23 (F): H 9.004 9.004 7.770 1.234 RESID 24 (K): N 119.176 119.176 118.308 0.868 RESID 24 (K): HA 4.709 4.709 4.426 0.283 RESID 24 (K): C 176.934 176.934 179.055 -2.121 RESID 24 (K): CA 56.482 56.482 58.567 -2.085 RESID 24 (K): CB 33.111 33.111 32.038 1.073 RESID 24 (K): H 9.211 9.211 8.273 0.938 RESID 25 (S): N 110.950 110.950 116.043 -5.093 RESID 25 (S): HA 4.566 4.566 4.226 0.340 RESID 25 (S): C 175.671 175.671 174.939 0.732 RESID 25 (S): CA 55.683 55.683 61.370 -5.687 RESID 25 (S): CB 66.490 66.490 63.677 2.813 RESID 25 (S): H 7.474 7.474 7.839 -0.365 RESID 26 (S): N 119.411 119.411 111.756 7.655 RESID 26 (S): C 176.269 176.269 176.308 -0.039 RESID 26 (S): CA 60.616 60.616 59.237 1.379 RESID 26 (S): CB 61.758 61.758 61.186 0.572 RESID 26 (S): H 8.487 8.487 7.422 1.065 RESID 27 (H): HA 4.258 4.258 4.304 -0.046 RESID 27 (H): C 173.658 173.658 176.444 -2.786 RESID 27 (H): CA 59.581 59.581 58.477 1.104 RESID 27 (H): CB 29.913 29.913 29.127 0.786 RESID 28 (N): N 117.126 117.126 113.382 3.744 RESID 28 (N): HA 4.216 4.216 4.696 -0.480 RESID 28 (N): CA 55.547 55.547 52.822 2.725 RESID 28 (N): CB 37.634 37.634 38.828 -1.194 RESID 28 (N): H 7.681 7.681 7.626 0.055 RESID 29 (L): N 121.121 121.121 122.729 -1.608 RESID 29 (L): HA 3.177 3.177 3.919 -0.742 RESID 29 (L): C 176.205 176.205 176.844 -0.639 RESID 29 (L): CA 57.893 57.893 56.080 1.813 RESID 29 (L): H 7.300 7.300 7.859 -0.559 RESID 30 (A): N 122.058 122.058 121.328 0.730 RESID 30 (A): HA 3.917 3.917 4.390 -0.473 RESID 30 (A): C 178.363 178.363 176.437 1.926 RESID 30 (A): CA 55.487 55.487 51.580 3.907 RESID 30 (A): CB 17.947 17.947 20.528 -2.581 RESID 30 (A): H 7.987 7.987 7.423 0.564 RESID 31 (V): N 116.442 116.442 118.443 -2.001 RESID 31 (V): HA 3.556 3.556 3.946 -0.390 RESID 31 (V): C 176.352 176.352 173.785 2.567 RESID 31 (V): CA 65.936 65.936 62.500 3.436 RESID 31 (V): CB 32.281 32.281 29.703 2.578 RESID 31 (V): H 7.636 7.636 7.583 0.053 RESID 32 (H): HA 4.125 4.125 4.545 -0.420 RESID 32 (H): C 180.696 180.696 173.560 7.136 RESID 32 (H): CA 59.377 59.377 54.613 4.764 RESID 32 (H): CB 28.332 28.332 30.746 -2.414 RESID 33 (R): N 115.795 115.795 118.686 -2.891 RESID 33 (R): HA 3.658 3.658 4.648 -0.990 RESID 33 (R): C 178.735 178.735 175.388 3.347 RESID 33 (R): CA 60.012 60.012 55.909 4.103 RESID 33 (R): CB 31.144 31.144 31.539 -0.395 RESID 33 (R): H 8.633 8.633 8.237 0.396 RESID 34 (M): N 115.672 115.672 119.813 -4.141 RESID 34 (M): HA 4.211 4.211 5.151 -0.940 RESID 34 (M): C 176.427 176.427 175.553 0.874 RESID 34 (M): CA 57.866 57.866 53.501 4.365 RESID 34 (M): CB 32.221 32.221 35.935 -3.715 RESID 34 (M): H 7.057 7.057 8.332 -1.275 RESID 35 (I): N 116.381 116.381 127.901 -11.520 RESID 35 (I): HA 3.904 3.904 4.146 -0.242 RESID 35 (I): C 177.504 177.504 175.388 2.116 RESID 35 (I): CA 63.402 63.402 61.202 2.200 RESID 35 (I): CB 37.724 37.724 37.386 0.338 RESID 35 (I): H 7.811 7.811 8.966 -1.155 RESID 36 (H): N 117.423 117.423 128.625 -11.202 RESID 36 (H): HA 4.481 4.481 4.679 -0.198 RESID 36 (H): C 178.413 178.413 173.752 4.661 RESID 36 (H): CA 55.260 55.260 56.099 -0.839 RESID 36 (H): CB 28.066 28.066 28.437 -0.371 RESID 36 (H): H 7.247 7.247 8.449 -1.202 RESID 37 (T): N 110.804 110.804 114.115 -3.311 RESID 37 (T): HA 4.160 4.160 4.306 -0.146 RESID 37 (T): C 177.179 177.179 174.307 2.872 RESID 37 (T): CA 62.791 62.791 62.242 0.549 RESID 37 (T): CB 69.712 69.712 71.368 -1.656 RESID 37 (T): H 7.553 7.553 7.640 -0.087 RESID 38 (G): N 110.842 110.842 111.094 -0.252 RESID 38 (G): C 175.821 175.821 175.635 0.186 RESID 38 (G): CA 45.403 45.403 43.007 2.396 RESID 38 (G): H 8.195 8.195 7.800 0.395 RESID 39 (E): N 120.441 120.441 125.562 -5.121 RESID 39 (E): HA 4.238 4.238 4.544 -0.306 RESID 39 (E): C 175.390 175.390 174.981 0.409 RESID 39 (E): CA 56.572 56.572 56.702 -0.130 RESID 39 (E): H 7.953 7.953 8.832 -0.879 RESID 40 (K): N 123.624 123.624 126.453 -2.829 RESID 40 (K): HA 4.534 4.534 4.532 0.002 RESID 40 (K): C 174.124 174.124 174.844 -0.720 RESID 40 (K): CA 54.236 54.236 55.362 -1.126 RESID 40 (K): CB 32.769 32.769 35.179 -2.410 RESID 40 (K): H 8.321 8.321 8.423 -0.102 RESID 41 (P): HA 4.404 4.404 5.142 -0.738 RESID 41 (P): C 176.103 176.103 176.063 0.040 RESID 41 (P): CA 63.174 63.174 62.551 0.623 RESID 41 (P): CB 32.306 32.306 32.914 -0.608 RESID 42 (L): N 122.177 122.177 126.155 -3.978 RESID 42 (L): HA 4.381 4.381 4.708 -0.327 RESID 42 (L): CA 54.626 54.626 52.294 2.332 RESID 42 (L): CB 42.719 42.719 45.980 -3.261 RESID 42 (L): H 8.293 8.293 9.160 -0.867 RESID 43 (Q): N 119.188 119.188 120.623 -1.435 RESID 43 (Q): HA 5.181 5.181 4.232 0.949 RESID 43 (Q): C 176.325 176.325 175.077 1.248 RESID 43 (Q): CA 53.898 53.898 56.663 -2.764 RESID 43 (Q): CB 32.969 32.969 29.490 3.479 RESID 43 (Q): H 8.180 8.180 8.777 -0.597 RESID 44 (C): N 127.346 127.346 119.242 8.104 RESID 44 (C): HA 4.453 4.453 4.598 -0.145 RESID 44 (C): C 175.677 175.677 175.253 0.424 RESID 44 (C): CA 59.437 59.437 58.077 1.360 RESID 44 (C): CB 30.721 30.721 28.596 2.126 RESID 44 (C): H 9.299 9.299 7.961 1.338 RESID 45 (E): N 131.846 131.846 125.162 6.684 RESID 45 (E): HA 4.178 4.178 4.068 0.110 RESID 45 (E): C 174.655 174.655 178.048 -3.393 RESID 45 (E): CA 58.342 58.342 59.278 -0.936 RESID 45 (E): CB 29.819 29.819 29.153 0.666 RESID 45 (E): H 9.602 9.602 9.139 0.463 RESID 46 (I): N 121.898 121.898 120.219 1.679 RESID 46 (I): HA 3.840 3.840 4.087 -0.247 RESID 46 (I): C 177.404 177.404 178.412 -1.008 RESID 46 (I): CA 63.494 63.494 64.235 -0.741 RESID 46 (I): CB 38.461 38.461 36.851 1.610 RESID 46 (I): H 8.973 8.973 8.461 0.512 RESID 47 (C): N 117.274 117.274 118.417 -1.143 RESID 47 (C): HA 5.231 5.231 4.100 1.131 RESID 47 (C): C 176.087 176.087 177.218 -1.131 RESID 47 (C): CA 58.455 58.455 62.021 -3.566 RESID 47 (C): CB 33.590 33.590 27.486 6.104 RESID 47 (C): H 8.432 8.432 7.506 0.926 RESID 48 (G): N 112.655 112.655 109.014 3.641 RESID 48 (G): C 177.177 177.177 176.676 0.501 RESID 48 (G): CA 46.253 46.253 48.048 -1.795 RESID 48 (G): H 8.016 8.016 7.624 0.392 RESID 49 (F): N 125.000 125.000 118.573 6.427 RESID 49 (F): HA 4.272 4.272 4.294 -0.022 RESID 49 (F): C 176.313 176.313 177.592 -1.279 RESID 49 (F): CA 59.750 59.750 61.528 -1.778 RESID 49 (F): CB 41.278 41.278 39.303 1.975 RESID 49 (F): H 8.333 8.333 8.395 -0.062 RESID 50 (T): N 118.297 118.297 110.567 7.730 RESID 50 (T): HA 5.150 5.150 4.348 0.802 RESID 50 (T): C 173.480 173.480 176.281 -2.801 RESID 50 (T): CA 59.186 59.186 64.671 -5.485 RESID 50 (T): CB 71.954 71.954 69.034 2.920 RESID 50 (T): H 7.336 7.336 7.812 -0.476 RESID 51 (C): N 115.101 115.101 120.334 -5.233 RESID 51 (C): HA 4.540 4.540 4.285 0.255 RESID 51 (C): C 173.381 173.381 177.393 -4.012 RESID 51 (C): CA 56.305 56.305 62.431 -6.126 RESID 51 (C): CB 30.578 30.578 28.724 1.854 RESID 51 (C): H 8.318 8.318 7.602 0.716 RESID 52 (R): HA 4.566 4.566 4.205 0.361 RESID 52 (R): C 172.494 172.494 177.209 -4.715 RESID 52 (R): CA 56.923 56.923 59.933 -3.010 RESID 52 (R): CB 31.891 31.891 30.329 1.562 RESID 53 (Q): N 115.534 115.534 117.738 -2.204 RESID 53 (Q): HA 4.719 4.719 4.009 0.710 RESID 53 (Q): CA 54.637 54.637 58.362 -3.725 RESID 53 (Q): CB 30.904 30.904 28.064 2.840 RESID 53 (Q): H 7.649 7.649 8.281 -0.632 RESID 54 (K): N 127.065 127.065 116.613 10.452 RESID 54 (K): HA 3.771 3.771 4.075 -0.304 RESID 54 (K): C 176.035 176.035 178.449 -2.414 RESID 54 (K): CA 59.833 59.833 58.265 1.568 RESID 54 (K): CB 32.087 32.087 32.264 -0.177 RESID 54 (K): H 9.132 9.132 7.330 1.802 RESID 55 (A): N 120.230 120.230 120.366 -0.136 RESID 55 (A): HA 4.135 4.135 4.466 -0.331 RESID 55 (A): C 176.728 176.728 179.323 -2.595 RESID 55 (A): CA 55.456 55.456 53.737 1.719 RESID 55 (A): CB 18.224 18.224 18.835 -0.611 RESID 55 (A): H 9.016 9.016 7.269 1.747 RESID 56 (S): N 112.225 112.225 116.669 -4.444 RESID 56 (S): HA 4.509 4.509 4.202 0.307 RESID 56 (S): C 178.309 178.309 175.177 3.132 RESID 56 (S): CA 61.172 61.172 61.490 -0.318 RESID 56 (S): CB 62.925 62.925 63.266 -0.341 RESID 56 (S): H 7.097 7.097 7.606 -0.509 RESID 57 (L): N 126.317 126.317 117.508 8.809 RESID 57 (L): HA 4.327 4.327 4.422 -0.095 RESID 57 (L): C 180.642 180.642 176.235 4.407 RESID 57 (L): CA 58.038 58.038 55.239 2.799 RESID 57 (L): CB 41.443 41.443 41.461 -0.018 RESID 57 (L): H 7.667 7.667 8.282 -0.615 RESID 58 (N): N 118.325 118.325 116.935 1.390 RESID 58 (N): HA 4.364 4.364 4.894 -0.530 RESID 58 (N): C 176.770 176.770 175.916 0.854 RESID 58 (N): CA 56.457 56.457 52.640 3.817 RESID 58 (N): CB 37.852 37.852 39.078 -1.226 RESID 58 (N): H 8.533 8.533 7.676 0.857 RESID 59 (W): N 119.802 119.802 122.020 -2.218 RESID 59 (W): HA 4.349 4.349 3.347 1.002 RESID 59 (W): C 178.160 178.160 177.454 0.706 RESID 59 (W): CA 60.432 60.432 58.802 1.630 RESID 59 (W): CB 29.304 29.304 28.997 0.307 RESID 59 (W): H 7.914 7.914 8.171 -0.257 RESID 60 (H): N 119.175 119.175 119.906 -0.731 RESID 60 (H): HA 3.675 3.675 4.196 -0.521 RESID 60 (H): C 174.721 174.721 175.743 -1.022 RESID 60 (H): CA 60.038 60.038 57.633 2.405 RESID 60 (H): CB 28.143 28.143 29.492 -1.349 RESID 60 (H): H 8.131 8.131 7.880 0.251 RESID 61 (M): N 114.602 114.602 115.006 -0.404 RESID 61 (M): HA 4.127 4.127 3.982 0.145 RESID 61 (M): C 178.337 178.337 177.504 0.833 RESID 61 (M): CA 57.177 57.177 57.170 0.007 RESID 61 (M): CB 30.085 30.085 31.264 -1.179 RESID 61 (M): H 8.448 8.448 7.131 1.317 RESID 62 (K): N 118.858 118.858 119.584 -0.726 RESID 62 (K): HA 3.998 3.998 4.151 -0.153 RESID 62 (K): C 176.716 176.716 176.256 0.460 RESID 62 (K): CA 58.512 58.512 56.866 1.646 RESID 62 (K): CB 31.694 31.694 34.575 -2.881 RESID 62 (K): H 7.285 7.285 7.484 -0.199 RESID 63 (K): N 117.683 117.683 117.593 0.090 RESID 63 (K): HA 3.793 3.793 4.395 -0.602 RESID 63 (K): C 179.150 179.150 174.857 4.293 RESID 63 (K): CA 57.827 57.827 55.400 2.427 RESID 63 (K): CB 31.272 31.272 35.692 -4.420 RESID 63 (K): H 7.516 7.516 8.085 -0.569 RESID 64 (H): N 115.200 115.200 120.615 -5.415 RESID 64 (H): HA 4.708 4.708 4.650 0.058 RESID 64 (H): C 178.727 178.727 173.142 5.585 RESID 64 (H): CA 55.628 55.628 55.144 0.484 RESID 64 (H): CB 28.782 28.782 31.845 -3.063 RESID 64 (H): H 7.155 7.155 8.316 -1.161 RESID 65 (D): N 120.441 120.441 121.129 -0.688 RESID 65 (D): HA 4.503 4.503 4.855 -0.352 RESID 65 (D): C 177.648 177.648 176.139 1.509 RESID 65 (D): CA 55.296 55.296 53.644 1.652 RESID 65 (D): CB 41.122 41.122 43.063 -1.941 RESID 65 (D): H 7.653 7.653 8.488 -0.835 RESID 66 (A): N 123.184 123.184 128.526 -5.342 RESID 66 (A): HA 4.141 4.141 4.113 0.028 RESID 66 (A): C 175.172 175.172 178.585 -3.413 RESID 66 (A): CA 53.693 53.693 54.878 -1.185 RESID 66 (A): CB 19.049 19.049 19.086 -0.037 RESID 66 (A): H 8.088 8.088 8.535 -0.447 RESID 67 (D): N 117.608 117.608 118.740 -1.132 RESID 67 (D): HA 4.175 4.175 4.460 -0.285 RESID 67 (D): C 176.687 176.687 176.521 0.166 RESID 67 (D): CA 54.842 54.842 54.961 -0.119 RESID 67 (D): CB 40.957 40.957 41.203 -0.246 RESID 67 (D): H 7.999 7.999 8.194 -0.195 RESID 68 (S): N 114.794 114.794 113.950 0.844 RESID 68 (S): HA 4.145 4.145 4.783 -0.638 RESID 68 (S): C 178.056 178.056 174.663 3.393 RESID 68 (S): CA 59.397 59.397 56.064 3.333 RESID 68 (S): CB 63.682 63.682 63.436 0.246 RESID 68 (S): H 7.797 7.797 8.062 -0.265 RESID 69 (F): N 120.277 120.277 122.060 -1.783 RESID 69 (F): HA 4.474 4.474 4.676 -0.202 RESID 69 (F): C 176.959 176.959 174.734 2.225 RESID 69 (F): CA 58.048 58.048 57.194 0.854 RESID 69 (F): H 7.850 7.850 8.540 -0.690 RESID 70 (Y): N 121.023 121.023 121.587 -0.564 RESID 70 (Y): HA 4.494 4.494 4.120 0.374 RESID 70 (Y): C 174.330 174.330 175.035 -0.705 RESID 70 (Y): CA 56.491 56.491 57.597 -1.106 RESID 70 (Y): CB 37.727 37.727 39.172 -1.445 RESID 70 (Y): H 7.818 7.818 7.990 -0.172 RESID 71 (Q): N 119.046 119.046 116.849 2.197 RESID 71 (Q): HA 4.085 4.085 3.893 0.192 RESID 71 (Q): C 175.830 175.830 174.185 1.645 RESID 71 (Q): CA 56.485 56.485 56.319 0.166 RESID 71 (Q): CB 30.291 30.291 25.745 4.546 RESID 71 (Q): H 8.352 8.352 7.995 0.357 RESID 72 (F): N 117.779 117.779 117.993 -0.214 RESID 72 (F): HA 4.850 4.850 4.689 0.161 RESID 72 (F): C 176.323 176.323 175.874 0.449 RESID 72 (F): CA 57.157 57.157 55.776 1.381 RESID 72 (F): CB 41.106 41.106 40.630 0.476 RESID 72 (F): H 7.901 7.901 7.655 0.246 RESID 73 (S): N 114.707 114.707 117.877 -3.170 RESID 73 (S): HA 5.469 5.469 4.468 1.001 RESID 73 (S): C 175.151 175.151 174.571 0.580 RESID 73 (S): CA 57.026 57.026 59.450 -2.424 RESID 73 (S): CB 65.963 65.963 63.676 2.287 RESID 73 (S): H 8.744 8.744 8.864 -0.120 RESID 74 (C): N 124.143 124.143 116.947 7.196 RESID 74 (C): HA 4.391 4.391 5.207 -0.816 RESID 74 (C): C 174.848 174.848 176.033 -1.185 RESID 74 (C): CA 59.743 59.743 57.826 1.917 RESID 74 (C): CB 30.581 30.581 30.387 0.194 RESID 74 (C): H 9.154 9.154 7.771 1.383 RESID 75 (N): HA 4.501 4.501 4.299 0.202 RESID 75 (N): C 173.664 173.664 177.138 -3.474 RESID 75 (N): CA 55.316 55.316 56.760 -1.444 RESID 75 (N): CB 36.774 36.774 38.431 -1.657 RESID 76 (I): N 123.143 123.143 118.724 4.419 RESID 76 (I): HA 3.908 3.908 3.916 -0.008 RESID 76 (I): CA 63.223 63.223 64.689 -1.466 RESID 76 (I): CB 38.269 38.269 37.479 0.790 RESID 76 (I): H 8.921 8.921 8.263 0.658 RESID 77 (C): N 116.298 116.298 118.805 -2.507 RESID 77 (C): HA 5.159 5.159 3.885 1.274 RESID 77 (C): C 174.401 174.401 176.397 -1.996 RESID 77 (C): CA 58.394 58.394 61.425 -3.031 RESID 77 (C): CB 32.743 32.743 27.243 5.500 RESID 77 (C): H 8.243 8.243 7.422 0.821 RESID 78 (G): N 113.607 113.607 110.732 2.875 RESID 78 (G): C 176.862 176.862 175.825 1.037 RESID 78 (G): CA 46.321 46.321 48.475 -2.154 RESID 78 (G): H 8.060 8.060 7.160 0.900 RESID 79 (K): N 123.134 123.134 119.128 4.006 RESID 79 (K): HA 3.950 3.950 3.864 0.086 RESID 79 (K): C 176.484 176.484 177.839 -1.355 RESID 79 (K): CA 58.342 58.342 59.504 -1.162 RESID 79 (K): CB 33.770 33.770 31.860 1.910 RESID 79 (K): H 7.977 7.977 7.569 0.408 RESID 80 (K): N 121.440 121.440 119.325 2.115 RESID 80 (K): HA 4.884 4.884 4.026 0.858 RESID 80 (K): C 173.961 173.961 178.357 -4.396 RESID 80 (K): CA 55.524 55.524 59.055 -3.531 RESID 80 (K): CB 35.024 35.024 31.464 3.560 RESID 80 (K): H 7.918 7.918 7.343 0.575 RESID 81 (F): N 116.724 116.724 120.183 -3.459 RESID 81 (F): HA 4.598 4.598 4.309 0.289 RESID 81 (F): C 174.541 174.541 177.760 -3.219 RESID 81 (F): CA 57.359 57.359 61.906 -4.547 RESID 81 (F): CB 44.738 44.738 39.255 5.483 RESID 81 (F): H 8.725 8.725 7.767 0.958 RESID 82 (E): N 120.474 120.474 119.946 0.528 RESID 82 (E): HA 4.155 4.155 4.167 -0.012 RESID 82 (E): C 175.832 175.832 179.050 -3.218 RESID 82 (E): CA 57.900 57.900 59.732 -1.832 RESID 82 (E): CB 30.829 30.829 29.667 1.162 RESID 82 (E): H 8.775 8.775 7.842 0.933 RESID 83 (K): N 114.607 114.607 116.977 -2.370 RESID 83 (K): HA 4.607 4.607 4.135 0.472 RESID 83 (K): C 174.585 174.585 177.595 -3.010 RESID 83 (K): CA 54.369 54.369 59.041 -4.672 RESID 83 (K): CB 35.540 35.540 32.065 3.475 RESID 83 (K): H 7.547 7.547 8.002 -0.455 RESID 84 (K): N 124.921 124.921 115.531 9.390 RESID 84 (K): HA 3.073 3.073 4.397 -1.324 RESID 84 (K): C 176.545 176.545 177.878 -1.333 RESID 84 (K): CA 59.680 59.680 57.239 2.441 RESID 84 (K): CB 31.920 31.920 33.334 -1.414 RESID 84 (K): H 8.162 8.162 7.479 0.683 RESID 85 (D): N 116.468 116.468 118.881 -2.413 RESID 85 (D): HA 4.192 4.192 4.407 -0.215 RESID 85 (D): C 176.385 176.385 175.838 0.547 RESID 85 (D): CA 56.789 56.789 55.463 1.326 RESID 85 (D): CB 39.780 39.780 41.707 -1.927 RESID 85 (D): H 8.682 8.682 8.170 0.512 RESID 86 (S): N 114.601 114.601 117.534 -2.933 RESID 86 (S): HA 4.183 4.183 4.845 -0.661 RESID 86 (S): C 179.169 179.169 172.127 7.042 RESID 86 (S): CA 60.939 60.939 54.985 5.954 RESID 86 (S): CB 62.823 62.823 63.439 -0.616 RESID 86 (S): H 7.200 7.200 7.728 -0.528 RESID 87 (V): HA 2.698 2.698 4.103 -1.405 RESID 87 (V): C 178.806 178.806 174.968 3.838 RESID 87 (V): CA 66.028 66.028 62.406 3.622 RESID 87 (V): CB 31.461 31.461 30.774 0.687 RESID 88 (V): N 120.424 120.424 123.921 -3.497 RESID 88 (V): HA 3.485 3.485 4.406 -0.921 RESID 88 (V): C 176.208 176.208 174.244 1.964 RESID 88 (V): CA 66.735 66.735 61.538 5.197 RESID 88 (V): CB 31.948 31.948 34.256 -2.308 RESID 88 (V): H 7.190 7.190 7.972 -0.782 N HA C CA CB H RESID 11 (M): -2.727 -0.328 ----- 0.545 -1.416 -0.296 RESID 12 (R): -0.776 -0.050 ----- -1.910 0.437 -0.287 RESID 13 (D): 0.843 0.038 1.765 0.537 -0.195 0.293 RESID 14 (Y): 1.334 -0.245 -1.610 -0.010 -3.777 -0.069 RESID 15 (I): 0.242 0.739 0.089 -4.277 1.506 -0.371 RESID 16 (C): 15.255 -0.214 -0.492 3.661 -0.807 1.235 RESID 17 (E): 9.636 0.359 -2.156 -0.412 -1.253 2.402 RESID 18 (Y): 0.306 0.156 -0.648 -0.733 -1.191 0.785 RESID 19 (C): -2.385 0.887 -0.858 -3.150 5.422 0.008 RESID 20 (A): -0.377 0.832 -1.485 0.000 -1.265 0.643 RESID 21 (R): 1.216 -0.148 -3.072 -0.717 2.216 0.243 RESID 22 (A): 3.356 1.210 -3.599 -5.857 3.291 0.413 RESID 23 (F): -1.245 0.438 -4.413 -4.269 4.158 1.234 RESID 24 (K): 0.868 0.283 -2.121 -2.085 1.073 0.938 RESID 25 (S): -5.093 0.340 0.732 -5.687 2.813 -0.365 RESID 26 (S): 7.655 ----- -0.039 1.379 0.572 1.065 RESID 27 (H): ----- -0.046 -2.786 1.104 0.786 ----- RESID 28 (N): 3.744 -0.480 ----- 2.725 -1.194 0.055 RESID 29 (L): -1.608 -0.742 -0.639 1.813 ----- -0.559 RESID 30 (A): 0.730 -0.473 1.926 3.907 -2.581 0.564 RESID 31 (V): -2.001 -0.390 2.567 3.436 2.578 0.053 RESID 32 (H): ----- -0.420 7.136 4.764 -2.414 ----- RESID 33 (R): -2.891 -0.990 3.347 4.103 -0.395 0.396 RESID 34 (M): -4.141 -0.940 0.874 4.365 -3.715 -1.275 RESID 35 (I): -11.520 -0.242 2.116 2.200 0.338 -1.155 RESID 36 (H): -11.202 -0.198 4.661 -0.839 -0.371 -1.202 RESID 37 (T): -3.311 -0.146 2.872 0.549 -1.656 -0.087 RESID 38 (G): -0.252 ----- 0.186 2.396 ----- 0.395 RESID 39 (E): -5.121 -0.306 0.409 -0.130 ----- -0.879 RESID 40 (K): -2.829 0.002 -0.720 -1.126 -2.410 -0.102 RESID 41 (P): ----- -0.738 0.040 0.623 -0.608 ----- RESID 42 (L): -3.978 -0.327 ----- 2.332 -3.261 -0.867 RESID 43 (Q): -1.435 0.949 1.248 -2.764 3.479 -0.597 RESID 44 (C): 8.104 -0.145 0.424 1.360 2.126 1.338 RESID 45 (E): 6.684 0.110 -3.393 -0.936 0.666 0.463 RESID 46 (I): 1.679 -0.247 -1.008 -0.741 1.610 0.512 RESID 47 (C): -1.143 1.131 -1.131 -3.566 6.104 0.926 RESID 48 (G): 3.641 ----- 0.501 -1.795 ----- 0.392 RESID 49 (F): 6.427 -0.022 -1.279 -1.778 1.975 -0.062 RESID 50 (T): 7.730 0.802 -2.801 -5.485 2.920 -0.476 RESID 51 (C): -5.233 0.255 -4.012 -6.126 1.854 0.716 RESID 52 (R): ----- 0.361 -4.715 -3.010 1.562 ----- RESID 53 (Q): -2.204 0.710 ----- -3.725 2.840 -0.632 RESID 54 (K): 10.452 -0.304 -2.414 1.568 -0.177 1.802 RESID 55 (A): -0.136 -0.331 -2.595 1.719 -0.611 1.747 RESID 56 (S): -4.444 0.307 3.132 -0.318 -0.341 -0.509 RESID 57 (L): 8.809 -0.095 4.407 2.799 -0.018 -0.615 RESID 58 (N): 1.390 -0.530 0.854 3.817 -1.226 0.857 RESID 59 (W): -2.218 1.002 0.706 1.630 0.307 -0.257 RESID 60 (H): -0.731 -0.521 -1.022 2.405 -1.349 0.251 RESID 61 (M): -0.404 0.145 0.833 0.007 -1.179 1.317 RESID 62 (K): -0.726 -0.153 0.460 1.646 -2.881 -0.199 RESID 63 (K): 0.090 -0.602 4.293 2.427 -4.420 -0.569 RESID 64 (H): -5.415 0.058 5.585 0.484 -3.063 -1.161 RESID 65 (D): -0.688 -0.352 1.509 1.652 -1.941 -0.835 RESID 66 (A): -5.342 0.028 -3.413 -1.185 -0.037 -0.447 RESID 67 (D): -1.132 -0.285 0.166 -0.119 -0.246 -0.195 RESID 68 (S): 0.844 -0.638 3.393 3.333 0.246 -0.265 RESID 69 (F): -1.783 -0.202 2.225 0.854 ----- -0.690 RESID 70 (Y): -0.564 0.374 -0.705 -1.106 -1.445 -0.172 RESID 71 (Q): 2.197 0.192 1.645 0.166 4.546 0.357 RESID 72 (F): -0.214 0.161 0.449 1.381 0.476 0.246 RESID 73 (S): -3.170 1.001 0.580 -2.424 2.287 -0.120 RESID 74 (C): 7.196 -0.816 -1.185 1.917 0.194 1.383 RESID 75 (N): ----- 0.202 -3.474 -1.444 -1.657 ----- RESID 76 (I): 4.419 -0.008 ----- -1.466 0.790 0.658 RESID 77 (C): -2.507 1.274 -1.996 -3.031 5.500 0.821 RESID 78 (G): 2.875 ----- 1.037 -2.154 ----- 0.900 RESID 79 (K): 4.006 0.086 -1.355 -1.162 1.910 0.408 RESID 80 (K): 2.115 0.858 -4.396 -3.531 3.560 0.575 RESID 81 (F): -3.459 0.289 -3.219 -4.547 5.483 0.958 RESID 82 (E): 0.528 -0.012 -3.218 -1.832 1.162 0.933 RESID 83 (K): -2.370 0.472 -3.010 -4.672 3.475 -0.455 RESID 84 (K): 9.390 -1.324 -1.333 2.441 -1.414 0.683 RESID 85 (D): -2.413 -0.215 0.547 1.326 -1.927 0.512 RESID 86 (S): -2.933 -0.661 7.042 5.954 -0.616 -0.528 RESID 87 (V): ----- -1.405 3.838 3.622 0.687 ----- RESID 88 (V): -3.497 -0.921 1.964 5.197 -2.308 -0.782 DATA CS_STAT_INFO N RMS: 4.719 ppm Count: 72 Average Difference: -0.252 +/- 4.745 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 81 Average Difference: 0.014 +/- 0.566 ppm DATA CS_STAT_INFO C RMS: 2.660 ppm Count: 72 Average Difference: 0.010 +/- 2.679 ppm DATA CS_STAT_INFO CA RMS: 2.781 ppm Count: 79 Average Difference: 0.013 +/- 2.798 ppm DATA CS_STAT_INFO CB RMS: 2.393 ppm Count: 73 Average Difference: -0.323 +/- 2.387 ppm DATA CS_STAT_INFO HN RMS: 0.792 ppm Count: 72 Average Difference: -0.172 +/- 0.779 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.981 -0.361 RESID 10 (H): CA 56.302 56.302 54.410 1.892 RESID 10 (H): CB 30.312 30.312 31.719 -1.407 RESID 11 (M): N 121.464 121.464 123.430 -1.966 RESID 11 (M): HA 4.387 4.387 4.620 -0.233 RESID 11 (M): CA 55.835 55.835 55.280 0.555 RESID 11 (M): CB 32.794 32.794 34.226 -1.432 RESID 11 (M): H 8.178 8.178 8.040 0.138 RESID 12 (R): N 121.614 121.614 119.365 2.249 RESID 12 (R): HA 4.244 4.244 4.816 -0.572 RESID 12 (R): CA 55.802 55.802 57.036 -1.234 RESID 12 (R): CB 31.110 31.110 31.712 -0.602 RESID 12 (R): H 8.209 8.209 8.807 -0.598 RESID 13 (D): N 119.634 119.634 119.466 0.168 RESID 13 (D): HA 4.667 4.667 4.606 0.061 RESID 13 (D): C 175.723 175.723 173.634 2.089 RESID 13 (D): CA 54.112 54.112 53.648 0.464 RESID 13 (D): CB 42.459 42.459 42.179 0.279 RESID 13 (D): H 7.858 7.858 7.449 0.409 RESID 14 (Y): N 120.932 120.932 117.316 3.616 RESID 14 (Y): HA 4.534 4.534 4.904 -0.370 RESID 14 (Y): C 174.767 174.767 175.781 -1.014 RESID 14 (Y): CA 57.521 57.521 57.530 -0.009 RESID 14 (Y): CB 38.608 38.608 42.581 -3.973 RESID 14 (Y): H 8.676 8.676 8.423 0.253 RESID 15 (I): N 124.585 124.585 121.438 3.147 RESID 15 (I): HA 4.714 4.714 4.210 0.504 RESID 15 (I): C 175.178 175.178 174.563 0.615 RESID 15 (I): CA 59.647 59.647 61.786 -2.139 RESID 15 (I): CB 39.969 39.969 38.745 1.224 RESID 15 (I): H 8.479 8.479 8.645 -0.166 RESID 16 (C): N 129.411 129.411 113.252 16.159 RESID 16 (C): HA 4.334 4.334 4.735 -0.401 RESID 16 (C): C 174.675 174.675 174.449 0.226 RESID 16 (C): CA 61.303 61.303 57.856 3.447 RESID 16 (C): CB 30.233 30.233 30.742 -0.509 RESID 16 (C): H 9.141 9.141 7.522 1.619 RESID 17 (E): N 133.830 133.830 122.676 11.154 RESID 17 (E): HA 4.200 4.200 3.443 0.757 RESID 17 (E): C 175.826 175.826 178.015 -2.189 RESID 17 (E): CA 58.616 58.616 58.138 0.478 RESID 17 (E): CB 28.133 28.133 29.158 -1.025 RESID 17 (E): H 10.744 10.744 8.593 2.151 RESID 18 (Y): N 121.850 121.850 122.037 -0.187 RESID 18 (Y): HA 4.316 4.316 4.341 -0.025 RESID 18 (Y): C 176.782 176.782 177.623 -0.841 RESID 18 (Y): CA 60.371 60.371 62.100 -1.729 RESID 18 (Y): CB 37.374 37.374 38.364 -0.990 RESID 18 (Y): H 9.190 9.190 8.484 0.706 RESID 19 (C): N 116.138 116.138 117.719 -1.581 RESID 19 (C): HA 5.111 5.111 4.233 0.878 RESID 19 (C): C 176.019 176.019 177.065 -1.046 RESID 19 (C): CA 58.721 58.721 61.862 -3.141 RESID 19 (C): CB 32.573 32.573 27.185 5.388 RESID 19 (C): H 7.999 7.999 8.430 -0.431 RESID 20 (A): N 122.058 122.058 122.734 -0.676 RESID 20 (A): HA 4.140 4.140 3.015 1.125 RESID 20 (A): C 177.014 177.014 178.191 -1.177 RESID 20 (A): CA 54.584 54.584 54.908 -0.324 RESID 20 (A): CB 17.127 17.127 18.175 -1.048 RESID 20 (A): H 8.067 8.067 7.033 1.034 RESID 21 (R): N 121.286 121.286 118.641 2.645 RESID 21 (R): HA 4.003 4.003 3.869 0.134 RESID 21 (R): C 175.133 175.133 178.514 -3.381 RESID 21 (R): CA 58.236 58.236 59.042 -0.806 RESID 21 (R): CB 31.677 31.677 29.368 2.309 RESID 21 (R): H 7.947 7.947 7.967 -0.020 RESID 22 (A): N 123.966 123.966 120.495 3.471 RESID 22 (A): HA 5.008 5.008 3.639 1.369 RESID 22 (A): C 175.750 175.750 179.154 -3.404 RESID 22 (A): CA 50.811 50.811 56.493 -5.682 RESID 22 (A): CB 21.928 21.928 18.749 3.179 RESID 22 (A): H 7.968 7.968 7.594 0.374 RESID 23 (F): N 118.728 118.728 120.029 -1.301 RESID 23 (F): HA 4.678 4.678 4.234 0.444 RESID 23 (F): C 173.852 173.852 177.891 -4.039 RESID 23 (F): CA 57.367 57.367 61.547 -4.179 RESID 23 (F): CB 43.458 43.458 39.289 4.169 RESID 23 (F): H 9.004 9.004 7.838 1.167 RESID 24 (K): N 119.176 119.176 115.515 3.661 RESID 24 (K): HA 4.709 4.709 4.305 0.404 RESID 24 (K): C 176.934 176.934 177.312 -0.378 RESID 24 (K): CA 56.482 56.482 57.823 -1.341 RESID 24 (K): CB 33.111 33.111 31.915 1.196 RESID 24 (K): H 9.211 9.211 8.256 0.955 RESID 25 (S): N 110.950 110.950 115.385 -4.435 RESID 25 (S): HA 4.566 4.566 4.332 0.234 RESID 25 (S): C 175.671 175.671 175.639 0.032 RESID 25 (S): CA 55.683 55.683 60.746 -5.064 RESID 25 (S): CB 66.490 66.490 64.769 1.722 RESID 25 (S): H 7.474 7.474 7.295 0.179 RESID 26 (S): N 119.411 119.411 113.018 6.393 RESID 26 (S): C 176.269 176.269 177.035 -0.766 RESID 26 (S): CA 60.616 60.616 59.908 0.708 RESID 26 (S): CB 61.758 61.758 60.778 0.980 RESID 26 (S): H 8.487 8.487 7.830 0.657 RESID 27 (H): HA 4.258 4.258 4.277 -0.019 RESID 27 (H): C 173.658 173.658 177.063 -3.405 RESID 27 (H): CA 59.581 59.581 59.025 0.556 RESID 27 (H): CB 29.913 29.913 29.622 0.291 RESID 28 (N): N 117.126 117.126 115.539 1.587 RESID 28 (N): HA 4.216 4.216 4.674 -0.458 RESID 28 (N): CA 55.547 55.547 54.118 1.429 RESID 28 (N): CB 37.634 37.634 39.307 -1.673 RESID 28 (N): H 7.681 7.681 7.776 -0.095 RESID 29 (L): N 121.121 121.121 124.624 -3.503 RESID 29 (L): HA 3.177 3.177 3.932 -0.755 RESID 29 (L): C 176.205 176.205 176.803 -0.598 RESID 29 (L): CA 57.893 57.893 55.491 2.402 RESID 29 (L): H 7.300 7.300 7.785 -0.485 RESID 30 (A): N 122.058 122.058 123.033 -0.975 RESID 30 (A): HA 3.917 3.917 4.328 -0.411 RESID 30 (A): C 178.363 178.363 176.796 1.567 RESID 30 (A): CA 55.487 55.487 51.606 3.881 RESID 30 (A): CB 17.947 17.947 18.319 -0.372 RESID 30 (A): H 7.987 7.987 7.881 0.106 RESID 31 (V): N 116.442 116.442 119.520 -3.078 RESID 31 (V): HA 3.556 3.556 4.365 -0.809 RESID 31 (V): C 176.352 176.352 174.309 2.043 RESID 31 (V): CA 65.936 65.936 59.465 6.471 RESID 31 (V): CB 32.281 32.281 33.093 -0.812 RESID 31 (V): H 7.636 7.636 7.342 0.294 RESID 32 (H): HA 4.125 4.125 4.436 -0.311 RESID 32 (H): C 180.696 180.696 174.865 5.831 RESID 32 (H): CA 59.377 59.377 57.128 2.249 RESID 32 (H): CB 28.332 28.332 30.319 -1.987 RESID 33 (R): N 115.795 115.795 120.152 -4.357 RESID 33 (R): HA 3.658 3.658 4.633 -0.975 RESID 33 (R): C 178.735 178.735 174.825 3.910 RESID 33 (R): CA 60.012 60.012 55.897 4.115 RESID 33 (R): CB 31.144 31.144 32.171 -1.027 RESID 33 (R): H 8.633 8.633 7.801 0.832 RESID 34 (M): N 115.672 115.672 122.047 -6.375 RESID 34 (M): HA 4.211 4.211 5.166 -0.955 RESID 34 (M): C 176.427 176.427 175.238 1.189 RESID 34 (M): CA 57.866 57.866 53.973 3.893 RESID 34 (M): CB 32.221 32.221 35.633 -3.412 RESID 34 (M): H 7.057 7.057 8.372 -1.315 RESID 35 (I): N 116.381 116.381 128.152 -11.771 RESID 35 (I): HA 3.904 3.904 4.321 -0.417 RESID 35 (I): C 177.504 177.504 175.678 1.826 RESID 35 (I): CA 63.402 63.402 60.736 2.666 RESID 35 (I): CB 37.724 37.724 37.052 0.672 RESID 35 (I): H 7.811 7.811 8.827 -1.016 RESID 36 (H): N 117.423 117.423 128.451 -11.028 RESID 36 (H): HA 4.481 4.481 4.592 -0.111 RESID 36 (H): C 178.413 178.413 173.620 4.793 RESID 36 (H): CA 55.260 55.260 56.081 -0.821 RESID 36 (H): CB 28.066 28.066 28.237 -0.171 RESID 36 (H): H 7.247 7.247 8.714 -1.467 RESID 37 (T): N 110.804 110.804 116.682 -5.878 RESID 37 (T): HA 4.160 4.160 4.503 -0.343 RESID 37 (T): C 177.179 177.179 173.766 3.413 RESID 37 (T): CA 62.791 62.791 63.358 -0.567 RESID 37 (T): CB 69.712 69.712 71.656 -1.944 RESID 37 (T): H 7.553 7.553 7.927 -0.374 RESID 38 (G): N 110.842 110.842 106.730 4.112 RESID 38 (G): C 175.821 175.821 173.660 2.161 RESID 38 (G): CA 45.403 45.403 42.859 2.544 RESID 38 (G): H 8.195 8.195 7.878 0.317 RESID 39 (E): N 120.441 120.441 119.566 0.875 RESID 39 (E): HA 4.238 4.238 4.856 -0.618 RESID 39 (E): C 175.390 175.390 174.244 1.146 RESID 39 (E): CA 56.572 56.572 56.160 0.412 RESID 39 (E): H 7.953 7.953 8.496 -0.543 RESID 40 (K): N 123.624 123.624 126.926 -3.302 RESID 40 (K): HA 4.534 4.534 4.596 -0.062 RESID 40 (K): C 174.124 174.124 174.167 -0.043 RESID 40 (K): CA 54.236 54.236 55.470 -1.234 RESID 40 (K): CB 32.769 32.769 35.817 -3.048 RESID 40 (K): H 8.321 8.321 9.219 -0.898 RESID 41 (P): HA 4.404 4.404 5.537 -1.133 RESID 41 (P): C 176.103 176.103 175.915 0.188 RESID 41 (P): CA 63.174 63.174 62.208 0.966 RESID 41 (P): CB 32.306 32.306 33.389 -1.083 RESID 42 (L): N 122.177 122.177 126.715 -4.538 RESID 42 (L): HA 4.381 4.381 4.662 -0.281 RESID 42 (L): CA 54.626 54.626 52.647 1.979 RESID 42 (L): CB 42.719 42.719 44.308 -1.589 RESID 42 (L): H 8.293 8.293 8.685 -0.392 RESID 43 (Q): N 119.188 119.188 119.353 -0.165 RESID 43 (Q): HA 5.181 5.181 4.381 0.800 RESID 43 (Q): C 176.325 176.325 175.264 1.061 RESID 43 (Q): CA 53.898 53.898 55.987 -2.089 RESID 43 (Q): CB 32.969 32.969 29.630 3.339 RESID 43 (Q): H 8.180 8.180 8.706 -0.526 RESID 44 (C): N 127.346 127.346 119.864 7.482 RESID 44 (C): HA 4.453 4.453 4.696 -0.243 RESID 44 (C): C 175.677 175.677 175.056 0.621 RESID 44 (C): CA 59.437 59.437 58.006 1.431 RESID 44 (C): CB 30.721 30.721 29.313 1.408 RESID 44 (C): H 9.299 9.299 7.592 1.707 RESID 45 (E): N 131.846 131.846 123.484 8.362 RESID 45 (E): HA 4.178 4.178 4.036 0.142 RESID 45 (E): C 174.655 174.655 177.499 -2.844 RESID 45 (E): CA 58.342 58.342 59.675 -1.333 RESID 45 (E): CB 29.819 29.819 29.022 0.797 RESID 45 (E): H 9.602 9.602 9.026 0.576 RESID 46 (I): N 121.898 121.898 121.487 0.411 RESID 46 (I): HA 3.840 3.840 4.095 -0.255 RESID 46 (I): C 177.404 177.404 178.693 -1.289 RESID 46 (I): CA 63.494 63.494 64.205 -0.711 RESID 46 (I): CB 38.461 38.461 36.797 1.664 RESID 46 (I): H 8.973 8.973 8.484 0.489 RESID 47 (C): N 117.274 117.274 117.476 -0.202 RESID 47 (C): HA 5.231 5.231 4.350 0.881 RESID 47 (C): C 176.087 176.087 176.354 -0.267 RESID 47 (C): CA 58.455 58.455 62.496 -4.041 RESID 47 (C): CB 33.590 33.590 27.339 6.251 RESID 47 (C): H 8.432 8.432 7.957 0.475 RESID 48 (G): N 112.655 112.655 107.462 5.193 RESID 48 (G): C 177.177 177.177 176.614 0.563 RESID 48 (G): CA 46.253 46.253 47.684 -1.431 RESID 48 (G): H 8.016 8.016 7.532 0.484 RESID 49 (F): N 125.000 125.000 119.809 5.191 RESID 49 (F): HA 4.272 4.272 4.180 0.092 RESID 49 (F): C 176.313 176.313 178.159 -1.846 RESID 49 (F): CA 59.750 59.750 60.954 -1.204 RESID 49 (F): CB 41.278 41.278 38.651 2.627 RESID 49 (F): H 8.333 8.333 8.437 -0.104 RESID 50 (T): N 118.297 118.297 110.955 7.342 RESID 50 (T): HA 5.150 5.150 4.244 0.906 RESID 50 (T): C 173.480 173.480 175.613 -2.133 RESID 50 (T): CA 59.186 59.186 64.119 -4.933 RESID 50 (T): CB 71.954 71.954 69.089 2.865 RESID 50 (T): H 7.336 7.336 7.938 -0.602 RESID 51 (C): N 115.101 115.101 119.087 -3.986 RESID 51 (C): HA 4.540 4.540 4.220 0.320 RESID 51 (C): C 173.381 173.381 177.186 -3.805 RESID 51 (C): CA 56.305 56.305 61.687 -5.381 RESID 51 (C): CB 30.578 30.578 28.391 2.187 RESID 51 (C): H 8.318 8.318 7.513 0.805 RESID 52 (R): HA 4.566 4.566 4.073 0.493 RESID 52 (R): C 172.494 172.494 177.679 -5.185 RESID 52 (R): CA 56.923 56.923 59.831 -2.908 RESID 52 (R): CB 31.891 31.891 30.015 1.876 RESID 53 (Q): N 115.534 115.534 118.188 -2.654 RESID 53 (Q): HA 4.719 4.719 4.048 0.671 RESID 53 (Q): CA 54.637 54.637 58.567 -3.930 RESID 53 (Q): CB 30.904 30.904 28.087 2.817 RESID 53 (Q): H 7.649 7.649 8.261 -0.612 RESID 54 (K): N 127.065 127.065 118.115 8.950 RESID 54 (K): HA 3.771 3.771 4.004 -0.233 RESID 54 (K): C 176.035 176.035 178.636 -2.601 RESID 54 (K): CA 59.833 59.833 57.926 1.907 RESID 54 (K): CB 32.087 32.087 31.696 0.391 RESID 54 (K): H 9.132 9.132 7.466 1.666 RESID 55 (A): N 120.230 120.230 120.589 -0.359 RESID 55 (A): HA 4.135 4.135 4.855 -0.720 RESID 55 (A): C 176.728 176.728 177.794 -1.066 RESID 55 (A): CA 55.456 55.456 51.945 3.511 RESID 55 (A): CB 18.224 18.224 17.966 0.258 RESID 55 (A): H 9.016 9.016 7.184 1.833 RESID 56 (S): N 112.225 112.225 116.190 -3.965 RESID 56 (S): HA 4.509 4.509 4.060 0.449 RESID 56 (S): C 178.309 178.309 176.255 2.054 RESID 56 (S): CA 61.172 61.172 61.828 -0.656 RESID 56 (S): CB 62.925 62.925 63.391 -0.466 RESID 56 (S): H 7.097 7.097 7.467 -0.370 RESID 57 (L): N 126.317 126.317 119.281 7.036 RESID 57 (L): HA 4.327 4.327 4.248 0.079 RESID 57 (L): C 180.642 180.642 178.390 2.252 RESID 57 (L): CA 58.038 58.038 57.239 0.799 RESID 57 (L): CB 41.443 41.443 41.902 -0.459 RESID 57 (L): H 7.667 7.667 8.082 -0.415 RESID 58 (N): N 118.325 118.325 115.317 3.008 RESID 58 (N): HA 4.364 4.364 4.818 -0.454 RESID 58 (N): C 176.770 176.770 175.512 1.258 RESID 58 (N): CA 56.457 56.457 52.578 3.880 RESID 58 (N): CB 37.852 37.852 37.258 0.594 RESID 58 (N): H 8.533 8.533 8.606 -0.073 RESID 59 (W): N 119.802 119.802 121.552 -1.750 RESID 59 (W): HA 4.349 4.349 4.672 -0.323 RESID 59 (W): C 178.160 178.160 177.391 0.769 RESID 59 (W): CA 60.432 60.432 59.118 1.314 RESID 59 (W): CB 29.304 29.304 29.549 -0.245 RESID 59 (W): H 7.914 7.914 7.554 0.360 RESID 60 (H): N 119.175 119.175 121.439 -2.264 RESID 60 (H): HA 3.675 3.675 4.332 -0.657 RESID 60 (H): C 174.721 174.721 175.663 -0.942 RESID 60 (H): CA 60.038 60.038 57.502 2.535 RESID 60 (H): CB 28.143 28.143 29.852 -1.708 RESID 60 (H): H 8.131 8.131 8.663 -0.532 RESID 61 (M): N 114.602 114.602 119.219 -4.617 RESID 61 (M): HA 4.127 4.127 4.023 0.104 RESID 61 (M): C 178.337 178.337 177.108 1.229 RESID 61 (M): CA 57.177 57.177 57.457 -0.280 RESID 61 (M): CB 30.085 30.085 32.985 -2.900 RESID 61 (M): H 8.448 8.448 7.645 0.803 RESID 62 (K): N 118.858 118.858 118.262 0.596 RESID 62 (K): HA 3.998 3.998 3.692 0.306 RESID 62 (K): C 176.716 176.716 176.792 -0.076 RESID 62 (K): CA 58.512 58.512 58.998 -0.486 RESID 62 (K): CB 31.694 31.694 32.881 -1.187 RESID 62 (K): H 7.285 7.285 7.517 -0.232 RESID 63 (K): N 117.683 117.683 116.708 0.975 RESID 63 (K): HA 3.793 3.793 4.235 -0.442 RESID 63 (K): C 179.150 179.150 175.240 3.910 RESID 63 (K): CA 57.827 57.827 55.306 2.521 RESID 63 (K): CB 31.272 31.272 34.362 -3.091 RESID 63 (K): H 7.516 7.516 7.793 -0.277 RESID 64 (H): N 115.200 115.200 121.017 -5.817 RESID 64 (H): HA 4.708 4.708 4.527 0.181 RESID 64 (H): C 178.727 178.727 172.840 5.887 RESID 64 (H): CA 55.628 55.628 55.087 0.541 RESID 64 (H): CB 28.782 28.782 31.999 -3.217 RESID 64 (H): H 7.155 7.155 8.209 -1.054 RESID 65 (D): N 120.441 120.441 122.540 -2.099 RESID 65 (D): HA 4.503 4.503 4.939 -0.436 RESID 65 (D): C 177.648 177.648 176.594 1.054 RESID 65 (D): CA 55.296 55.296 52.569 2.727 RESID 65 (D): CB 41.122 41.122 42.448 -1.326 RESID 65 (D): H 7.653 7.653 8.603 -0.950 RESID 66 (A): N 123.184 123.184 130.460 -7.276 RESID 66 (A): HA 4.141 4.141 4.104 0.037 RESID 66 (A): C 175.172 175.172 178.526 -3.354 RESID 66 (A): CA 53.693 53.693 54.287 -0.594 RESID 66 (A): CB 19.049 19.049 18.547 0.502 RESID 66 (A): H 8.088 8.088 8.735 -0.647 RESID 67 (D): N 117.608 117.608 119.913 -2.305 RESID 67 (D): HA 4.175 4.175 4.508 -0.333 RESID 67 (D): C 176.687 176.687 176.425 0.262 RESID 67 (D): CA 54.842 54.842 55.078 -0.236 RESID 67 (D): CB 40.957 40.957 41.411 -0.454 RESID 67 (D): H 7.999 7.999 8.218 -0.219 RESID 68 (S): N 114.794 114.794 113.336 1.458 RESID 68 (S): HA 4.145 4.145 4.812 -0.667 RESID 68 (S): C 178.056 178.056 174.797 3.259 RESID 68 (S): CA 59.397 59.397 56.167 3.230 RESID 68 (S): CB 63.682 63.682 63.873 -0.191 RESID 68 (S): H 7.797 7.797 7.865 -0.068 RESID 69 (F): N 120.277 120.277 122.204 -1.927 RESID 69 (F): HA 4.474 4.474 4.509 -0.035 RESID 69 (F): C 176.959 176.959 174.386 2.573 RESID 69 (F): CA 58.048 58.048 57.987 0.061 RESID 69 (F): H 7.850 7.850 8.516 -0.666 RESID 70 (Y): N 121.023 121.023 120.594 0.429 RESID 70 (Y): HA 4.494 4.494 4.132 0.362 RESID 70 (Y): C 174.330 174.330 174.734 -0.404 RESID 70 (Y): CA 56.491 56.491 57.517 -1.026 RESID 70 (Y): CB 37.727 37.727 39.002 -1.275 RESID 70 (Y): H 7.818 7.818 7.994 -0.176 RESID 71 (Q): N 119.046 119.046 119.375 -0.329 RESID 71 (Q): HA 4.085 4.085 3.814 0.271 RESID 71 (Q): C 175.830 175.830 173.887 1.943 RESID 71 (Q): CA 56.485 56.485 56.115 0.370 RESID 71 (Q): CB 30.291 30.291 26.588 3.703 RESID 71 (Q): H 8.352 8.352 7.985 0.367 RESID 72 (F): N 117.779 117.779 119.883 -2.104 RESID 72 (F): HA 4.850 4.850 4.377 0.473 RESID 72 (F): C 176.323 176.323 175.326 0.997 RESID 72 (F): CA 57.157 57.157 55.715 1.442 RESID 72 (F): CB 41.106 41.106 41.005 0.101 RESID 72 (F): H 7.901 7.901 7.566 0.335 RESID 73 (S): N 114.707 114.707 117.297 -2.590 RESID 73 (S): HA 5.469 5.469 4.043 1.426 RESID 73 (S): C 175.151 175.151 174.381 0.770 RESID 73 (S): CA 57.026 57.026 59.778 -2.752 RESID 73 (S): CB 65.963 65.963 63.504 2.459 RESID 73 (S): H 8.744 8.744 8.598 0.146 RESID 74 (C): N 124.143 124.143 117.789 6.354 RESID 74 (C): HA 4.391 4.391 4.621 -0.230 RESID 74 (C): C 174.848 174.848 175.324 -0.476 RESID 74 (C): CA 59.743 59.743 58.119 1.624 RESID 74 (C): CB 30.581 30.581 28.602 1.979 RESID 74 (C): H 9.154 9.154 7.725 1.429 RESID 75 (N): HA 4.501 4.501 4.539 -0.038 RESID 75 (N): C 173.664 173.664 176.796 -3.132 RESID 75 (N): CA 55.316 55.316 56.252 -0.936 RESID 75 (N): CB 36.774 36.774 38.170 -1.397 RESID 76 (I): N 123.143 123.143 119.487 3.656 RESID 76 (I): HA 3.908 3.908 3.965 -0.057 RESID 76 (I): CA 63.223 63.223 64.573 -1.349 RESID 76 (I): CB 38.269 38.269 37.495 0.774 RESID 76 (I): H 8.921 8.921 8.471 0.450 RESID 77 (C): N 116.298 116.298 119.466 -3.168 RESID 77 (C): HA 5.159 5.159 3.969 1.190 RESID 77 (C): C 174.401 174.401 176.448 -2.047 RESID 77 (C): CA 58.394 58.394 61.218 -2.824 RESID 77 (C): CB 32.743 32.743 27.329 5.414 RESID 77 (C): H 8.243 8.243 7.424 0.819 RESID 78 (G): N 113.607 113.607 111.837 1.770 RESID 78 (G): C 176.862 176.862 175.753 1.109 RESID 78 (G): CA 46.321 46.321 48.033 -1.712 RESID 78 (G): H 8.060 8.060 7.276 0.784 RESID 79 (K): N 123.134 123.134 120.946 2.188 RESID 79 (K): HA 3.950 3.950 3.813 0.137 RESID 79 (K): C 176.484 176.484 177.993 -1.509 RESID 79 (K): CA 58.342 58.342 61.053 -2.711 RESID 79 (K): CB 33.770 33.770 31.651 2.119 RESID 79 (K): H 7.977 7.977 7.928 0.049 RESID 80 (K): N 121.440 121.440 119.136 2.304 RESID 80 (K): HA 4.884 4.884 4.000 0.884 RESID 80 (K): C 173.961 173.961 178.323 -4.362 RESID 80 (K): CA 55.524 55.524 59.247 -3.723 RESID 80 (K): CB 35.024 35.024 31.474 3.550 RESID 80 (K): H 7.918 7.918 7.572 0.346 RESID 81 (F): N 116.724 116.724 119.912 -3.188 RESID 81 (F): HA 4.598 4.598 4.284 0.314 RESID 81 (F): C 174.541 174.541 177.904 -3.363 RESID 81 (F): CA 57.359 57.359 61.978 -4.619 RESID 81 (F): CB 44.738 44.738 39.368 5.370 RESID 81 (F): H 8.725 8.725 7.846 0.879 RESID 82 (E): N 120.474 120.474 119.838 0.636 RESID 82 (E): HA 4.155 4.155 4.326 -0.171 RESID 82 (E): C 175.832 175.832 178.922 -3.090 RESID 82 (E): CA 57.900 57.900 59.632 -1.732 RESID 82 (E): CB 30.829 30.829 29.810 1.019 RESID 82 (E): H 8.775 8.775 8.282 0.493 RESID 83 (K): N 114.607 114.607 117.534 -2.927 RESID 83 (K): HA 4.607 4.607 4.115 0.492 RESID 83 (K): C 174.585 174.585 177.382 -2.797 RESID 83 (K): CA 54.369 54.369 59.071 -4.702 RESID 83 (K): CB 35.540 35.540 32.003 3.537 RESID 83 (K): H 7.547 7.547 8.121 -0.574 RESID 84 (K): N 124.921 124.921 116.969 7.952 RESID 84 (K): HA 3.073 3.073 4.279 -1.206 RESID 84 (K): C 176.545 176.545 178.278 -1.733 RESID 84 (K): CA 59.680 59.680 57.897 1.783 RESID 84 (K): CB 31.920 31.920 33.282 -1.362 RESID 84 (K): H 8.162 8.162 7.424 0.738 RESID 85 (D): N 116.468 116.468 117.824 -1.356 RESID 85 (D): HA 4.192 4.192 4.427 -0.235 RESID 85 (D): C 176.385 176.385 175.989 0.396 RESID 85 (D): CA 56.789 56.789 55.492 1.297 RESID 85 (D): CB 39.780 39.780 41.572 -1.792 RESID 85 (D): H 8.682 8.682 7.913 0.769 RESID 86 (S): N 114.601 114.601 117.650 -3.049 RESID 86 (S): HA 4.183 4.183 4.842 -0.659 RESID 86 (S): C 179.169 179.169 172.392 6.777 RESID 86 (S): CA 60.939 60.939 55.053 5.886 RESID 86 (S): CB 62.823 62.823 63.997 -1.174 RESID 86 (S): H 7.200 7.200 7.822 -0.622 RESID 87 (V): HA 2.698 2.698 4.125 -1.427 RESID 87 (V): C 178.806 178.806 174.894 3.912 RESID 87 (V): CA 66.028 66.028 62.413 3.615 RESID 87 (V): CB 31.461 31.461 30.590 0.871 RESID 88 (V): N 120.424 120.424 123.659 -3.235 RESID 88 (V): HA 3.485 3.485 4.436 -0.951 RESID 88 (V): C 176.208 176.208 175.365 0.843 RESID 88 (V): CA 66.735 66.735 61.643 5.092 RESID 88 (V): CB 31.948 31.948 32.631 -0.683 RESID 88 (V): H 7.190 7.190 8.023 -0.833 N HA C CA CB H RESID 11 (M): -1.966 -0.233 ----- 0.555 -1.432 0.138 RESID 12 (R): 2.249 -0.572 ----- -1.234 -0.602 -0.598 RESID 13 (D): 0.168 0.061 2.089 0.464 0.279 0.409 RESID 14 (Y): 3.616 -0.370 -1.014 -0.009 -3.973 0.253 RESID 15 (I): 3.147 0.504 0.615 -2.139 1.224 -0.166 RESID 16 (C): 16.159 -0.401 0.226 3.447 -0.509 1.619 RESID 17 (E): 11.154 0.757 -2.189 0.478 -1.025 2.151 RESID 18 (Y): -0.187 -0.025 -0.841 -1.729 -0.990 0.706 RESID 19 (C): -1.581 0.878 -1.046 -3.141 5.388 -0.431 RESID 20 (A): -0.676 1.125 -1.177 -0.324 -1.048 1.034 RESID 21 (R): 2.645 0.134 -3.381 -0.806 2.309 -0.020 RESID 22 (A): 3.471 1.369 -3.404 -5.682 3.179 0.374 RESID 23 (F): -1.301 0.444 -4.039 -4.179 4.169 1.167 RESID 24 (K): 3.661 0.404 -0.378 -1.341 1.196 0.955 RESID 25 (S): -4.435 0.234 0.032 -5.064 1.722 0.179 RESID 26 (S): 6.393 ----- -0.766 0.708 0.980 0.657 RESID 27 (H): ----- -0.019 -3.405 0.556 0.291 ----- RESID 28 (N): 1.587 -0.458 ----- 1.429 -1.673 -0.095 RESID 29 (L): -3.503 -0.755 -0.598 2.402 ----- -0.485 RESID 30 (A): -0.975 -0.411 1.567 3.881 -0.372 0.106 RESID 31 (V): -3.078 -0.809 2.043 6.471 -0.812 0.294 RESID 32 (H): ----- -0.311 5.831 2.249 -1.987 ----- RESID 33 (R): -4.357 -0.975 3.910 4.115 -1.027 0.832 RESID 34 (M): -6.375 -0.955 1.189 3.893 -3.412 -1.315 RESID 35 (I): -11.771 -0.417 1.826 2.666 0.672 -1.016 RESID 36 (H): -11.028 -0.111 4.793 -0.821 -0.171 -1.467 RESID 37 (T): -5.878 -0.343 3.413 -0.567 -1.944 -0.374 RESID 38 (G): 4.112 ----- 2.161 2.544 ----- 0.317 RESID 39 (E): 0.875 -0.618 1.146 0.412 ----- -0.543 RESID 40 (K): -3.302 -0.062 -0.043 -1.234 -3.048 -0.898 RESID 41 (P): ----- -1.133 0.188 0.966 -1.083 ----- RESID 42 (L): -4.538 -0.281 ----- 1.979 -1.589 -0.392 RESID 43 (Q): -0.165 0.800 1.061 -2.089 3.339 -0.526 RESID 44 (C): 7.482 -0.243 0.621 1.431 1.408 1.707 RESID 45 (E): 8.362 0.142 -2.844 -1.333 0.797 0.576 RESID 46 (I): 0.411 -0.255 -1.289 -0.711 1.664 0.489 RESID 47 (C): -0.202 0.881 -0.267 -4.041 6.251 0.475 RESID 48 (G): 5.193 ----- 0.563 -1.431 ----- 0.484 RESID 49 (F): 5.191 0.092 -1.846 -1.204 2.627 -0.104 RESID 50 (T): 7.342 0.906 -2.133 -4.933 2.865 -0.602 RESID 51 (C): -3.986 0.320 -3.805 -5.381 2.187 0.805 RESID 52 (R): ----- 0.493 -5.185 -2.908 1.876 ----- RESID 53 (Q): -2.654 0.671 ----- -3.930 2.817 -0.612 RESID 54 (K): 8.950 -0.233 -2.601 1.907 0.391 1.666 RESID 55 (A): -0.359 -0.720 -1.066 3.511 0.258 1.833 RESID 56 (S): -3.965 0.449 2.054 -0.656 -0.466 -0.370 RESID 57 (L): 7.036 0.079 2.252 0.799 -0.459 -0.415 RESID 58 (N): 3.008 -0.454 1.258 3.880 0.594 -0.073 RESID 59 (W): -1.750 -0.323 0.769 1.314 -0.245 0.360 RESID 60 (H): -2.264 -0.657 -0.942 2.535 -1.708 -0.532 RESID 61 (M): -4.617 0.104 1.229 -0.280 -2.900 0.803 RESID 62 (K): 0.596 0.306 -0.076 -0.486 -1.187 -0.232 RESID 63 (K): 0.975 -0.442 3.910 2.521 -3.091 -0.277 RESID 64 (H): -5.817 0.181 5.887 0.541 -3.217 -1.054 RESID 65 (D): -2.099 -0.436 1.054 2.727 -1.326 -0.950 RESID 66 (A): -7.276 0.037 -3.354 -0.594 0.502 -0.647 RESID 67 (D): -2.305 -0.333 0.262 -0.236 -0.454 -0.219 RESID 68 (S): 1.458 -0.667 3.259 3.230 -0.191 -0.068 RESID 69 (F): -1.927 -0.035 2.573 0.061 ----- -0.666 RESID 70 (Y): 0.429 0.362 -0.404 -1.026 -1.275 -0.176 RESID 71 (Q): -0.329 0.271 1.943 0.370 3.703 0.367 RESID 72 (F): -2.104 0.473 0.997 1.442 0.101 0.335 RESID 73 (S): -2.590 1.426 0.770 -2.752 2.459 0.146 RESID 74 (C): 6.354 -0.230 -0.476 1.624 1.979 1.429 RESID 75 (N): ----- -0.038 -3.132 -0.936 -1.397 ----- RESID 76 (I): 3.656 -0.057 ----- -1.349 0.774 0.450 RESID 77 (C): -3.168 1.190 -2.047 -2.824 5.414 0.819 RESID 78 (G): 1.770 ----- 1.109 -1.712 ----- 0.784 RESID 79 (K): 2.188 0.137 -1.509 -2.711 2.119 0.049 RESID 80 (K): 2.304 0.884 -4.362 -3.723 3.550 0.346 RESID 81 (F): -3.188 0.314 -3.363 -4.619 5.370 0.879 RESID 82 (E): 0.636 -0.171 -3.090 -1.732 1.019 0.493 RESID 83 (K): -2.927 0.492 -2.797 -4.702 3.537 -0.574 RESID 84 (K): 7.952 -1.206 -1.733 1.783 -1.362 0.738 RESID 85 (D): -1.356 -0.235 0.396 1.297 -1.792 0.769 RESID 86 (S): -3.049 -0.659 6.777 5.886 -1.174 -0.622 RESID 87 (V): ----- -1.427 3.912 3.615 0.871 ----- RESID 88 (V): -3.235 -0.951 0.843 5.092 -0.683 -0.833 DATA CS_STAT_INFO N RMS: 4.832 ppm Count: 72 Average Difference: -0.198 +/- 4.861 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 81 Average Difference: 0.029 +/- 0.590 ppm DATA CS_STAT_INFO C RMS: 2.543 ppm Count: 72 Average Difference: -0.055 +/- 2.560 ppm DATA CS_STAT_INFO CA RMS: 2.713 ppm Count: 79 Average Difference: -0.001 +/- 2.730 ppm DATA CS_STAT_INFO CB RMS: 2.273 ppm Count: 73 Average Difference: -0.395 +/- 2.254 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 72 Average Difference: -0.148 +/- 0.770 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.886 -0.266 RESID 10 (H): CA 56.302 56.302 55.404 0.898 RESID 10 (H): CB 30.312 30.312 32.332 -2.020 RESID 11 (M): N 121.464 121.464 124.139 -2.675 RESID 11 (M): HA 4.387 4.387 4.695 -0.308 RESID 11 (M): CA 55.835 55.835 55.276 0.559 RESID 11 (M): CB 32.794 32.794 34.202 -1.407 RESID 11 (M): H 8.178 8.178 8.361 -0.183 RESID 12 (R): N 121.614 121.614 122.182 -0.568 RESID 12 (R): HA 4.244 4.244 4.239 0.005 RESID 12 (R): CA 55.802 55.802 57.330 -1.528 RESID 12 (R): CB 31.110 31.110 30.577 0.533 RESID 12 (R): H 8.209 8.209 8.520 -0.311 RESID 13 (D): N 119.634 119.634 117.964 1.670 RESID 13 (D): HA 4.667 4.667 4.568 0.099 RESID 13 (D): C 175.723 175.723 173.964 1.759 RESID 13 (D): CA 54.112 54.112 53.485 0.627 RESID 13 (D): CB 42.459 42.459 42.355 0.104 RESID 13 (D): H 7.858 7.858 7.459 0.399 RESID 14 (Y): N 120.932 120.932 119.046 1.886 RESID 14 (Y): HA 4.534 4.534 4.709 -0.175 RESID 14 (Y): C 174.767 174.767 176.167 -1.400 RESID 14 (Y): CA 57.521 57.521 57.761 -0.240 RESID 14 (Y): CB 38.608 38.608 42.760 -4.152 RESID 14 (Y): H 8.676 8.676 8.493 0.183 RESID 15 (I): N 124.585 124.585 123.239 1.346 RESID 15 (I): HA 4.714 4.714 4.240 0.474 RESID 15 (I): C 175.178 175.178 175.721 -0.543 RESID 15 (I): CA 59.647 59.647 61.988 -2.341 RESID 15 (I): CB 39.969 39.969 38.355 1.614 RESID 15 (I): H 8.479 8.479 8.733 -0.254 RESID 16 (C): N 129.411 129.411 115.300 14.111 RESID 16 (C): HA 4.334 4.334 4.490 -0.156 RESID 16 (C): C 174.675 174.675 175.139 -0.464 RESID 16 (C): CA 61.303 61.303 57.230 4.073 RESID 16 (C): CB 30.233 30.233 29.917 0.316 RESID 16 (C): H 9.141 9.141 7.690 1.451 RESID 17 (E): N 133.830 133.830 126.923 6.907 RESID 17 (E): HA 4.200 4.200 3.471 0.729 RESID 17 (E): C 175.826 175.826 178.092 -2.266 RESID 17 (E): CA 58.616 58.616 58.923 -0.307 RESID 17 (E): CB 28.133 28.133 29.104 -0.971 RESID 17 (E): H 10.744 10.744 8.328 2.416 RESID 18 (Y): N 121.850 121.850 121.804 0.046 RESID 18 (Y): HA 4.316 4.316 4.269 0.047 RESID 18 (Y): C 176.782 176.782 177.956 -1.174 RESID 18 (Y): CA 60.371 60.371 62.130 -1.759 RESID 18 (Y): CB 37.374 37.374 38.003 -0.629 RESID 18 (Y): H 9.190 9.190 7.436 1.754 RESID 19 (C): N 116.138 116.138 118.955 -2.817 RESID 19 (C): HA 5.111 5.111 4.163 0.948 RESID 19 (C): C 176.019 176.019 176.701 -0.682 RESID 19 (C): CA 58.721 58.721 61.789 -3.068 RESID 19 (C): CB 32.573 32.573 27.719 4.854 RESID 19 (C): H 7.999 7.999 7.660 0.339 RESID 20 (A): N 122.058 122.058 122.219 -0.161 RESID 20 (A): HA 4.140 4.140 3.553 0.587 RESID 20 (A): C 177.014 177.014 178.181 -1.167 RESID 20 (A): CA 54.584 54.584 54.421 0.163 RESID 20 (A): CB 17.127 17.127 18.728 -1.601 RESID 20 (A): H 8.067 8.067 7.611 0.456 RESID 21 (R): N 121.286 121.286 119.662 1.624 RESID 21 (R): HA 4.003 4.003 4.023 -0.020 RESID 21 (R): C 175.133 175.133 178.477 -3.344 RESID 21 (R): CA 58.236 58.236 59.096 -0.860 RESID 21 (R): CB 31.677 31.677 29.337 2.340 RESID 21 (R): H 7.947 7.947 7.922 0.025 RESID 22 (A): N 123.966 123.966 121.243 2.723 RESID 22 (A): HA 5.008 5.008 3.703 1.305 RESID 22 (A): C 175.750 175.750 179.130 -3.380 RESID 22 (A): CA 50.811 50.811 56.581 -5.770 RESID 22 (A): CB 21.928 21.928 18.851 3.077 RESID 22 (A): H 7.968 7.968 7.638 0.330 RESID 23 (F): N 118.728 118.728 119.957 -1.229 RESID 23 (F): HA 4.678 4.678 4.173 0.505 RESID 23 (F): C 173.852 173.852 177.871 -4.019 RESID 23 (F): CA 57.367 57.367 61.883 -4.516 RESID 23 (F): CB 43.458 43.458 39.077 4.381 RESID 23 (F): H 9.004 9.004 7.800 1.204 RESID 24 (K): N 119.176 119.176 116.145 3.031 RESID 24 (K): HA 4.709 4.709 4.329 0.380 RESID 24 (K): C 176.934 176.934 177.448 -0.514 RESID 24 (K): CA 56.482 56.482 57.969 -1.488 RESID 24 (K): CB 33.111 33.111 32.246 0.865 RESID 24 (K): H 9.211 9.211 8.232 0.979 RESID 25 (S): N 110.950 110.950 115.951 -5.001 RESID 25 (S): HA 4.566 4.566 4.425 0.141 RESID 25 (S): C 175.671 175.671 175.515 0.156 RESID 25 (S): CA 55.683 55.683 58.650 -2.967 RESID 25 (S): CB 66.490 66.490 63.851 2.639 RESID 25 (S): H 7.474 7.474 7.307 0.167 RESID 26 (S): N 119.411 119.411 113.339 6.072 RESID 26 (S): C 176.269 176.269 175.873 0.396 RESID 26 (S): CA 60.616 60.616 59.901 0.715 RESID 26 (S): CB 61.758 61.758 61.014 0.744 RESID 26 (S): H 8.487 8.487 7.643 0.844 RESID 27 (H): HA 4.258 4.258 4.495 -0.237 RESID 27 (H): C 173.658 173.658 176.726 -3.068 RESID 27 (H): CA 59.581 59.581 57.355 2.225 RESID 27 (H): CB 29.913 29.913 29.215 0.698 RESID 28 (N): N 117.126 117.126 116.905 0.221 RESID 28 (N): HA 4.216 4.216 4.611 -0.395 RESID 28 (N): CA 55.547 55.547 53.126 2.421 RESID 28 (N): CB 37.634 37.634 36.249 1.385 RESID 28 (N): H 7.681 7.681 7.656 0.025 RESID 29 (L): N 121.121 121.121 124.129 -3.008 RESID 29 (L): HA 3.177 3.177 4.026 -0.849 RESID 29 (L): C 176.205 176.205 176.820 -0.615 RESID 29 (L): CA 57.893 57.893 54.544 3.349 RESID 29 (L): H 7.300 7.300 7.785 -0.485 RESID 30 (A): N 122.058 122.058 122.488 -0.430 RESID 30 (A): HA 3.917 3.917 4.206 -0.289 RESID 30 (A): C 178.363 178.363 176.816 1.547 RESID 30 (A): CA 55.487 55.487 50.611 4.876 RESID 30 (A): CB 17.947 17.947 17.449 0.498 RESID 30 (A): H 7.987 7.987 8.124 -0.137 RESID 31 (V): N 116.442 116.442 117.844 -1.402 RESID 31 (V): HA 3.556 3.556 3.849 -0.293 RESID 31 (V): C 176.352 176.352 174.652 1.700 RESID 31 (V): CA 65.936 65.936 62.160 3.776 RESID 31 (V): CB 32.281 32.281 29.456 2.825 RESID 31 (V): H 7.636 7.636 7.644 -0.008 RESID 32 (H): HA 4.125 4.125 4.537 -0.412 RESID 32 (H): C 180.696 180.696 174.742 5.954 RESID 32 (H): CA 59.377 59.377 57.373 2.004 RESID 32 (H): CB 28.332 28.332 30.378 -2.046 RESID 33 (R): N 115.795 115.795 116.705 -0.910 RESID 33 (R): HA 3.658 3.658 4.773 -1.115 RESID 33 (R): C 178.735 178.735 174.271 4.464 RESID 33 (R): CA 60.012 60.012 55.687 4.325 RESID 33 (R): CB 31.144 31.144 33.608 -2.464 RESID 33 (R): H 8.633 8.633 7.746 0.887 RESID 34 (M): N 115.672 115.672 120.736 -5.064 RESID 34 (M): HA 4.211 4.211 5.082 -0.871 RESID 34 (M): C 176.427 176.427 175.198 1.229 RESID 34 (M): CA 57.866 57.866 54.510 3.356 RESID 34 (M): CB 32.221 32.221 36.228 -4.007 RESID 34 (M): H 7.057 7.057 8.538 -1.481 RESID 35 (I): N 116.381 116.381 129.171 -12.790 RESID 35 (I): HA 3.904 3.904 4.153 -0.249 RESID 35 (I): C 177.504 177.504 175.085 2.419 RESID 35 (I): CA 63.402 63.402 61.532 1.871 RESID 35 (I): CB 37.724 37.724 37.987 -0.263 RESID 35 (I): H 7.811 7.811 8.985 -1.174 RESID 36 (H): N 117.423 117.423 127.989 -10.566 RESID 36 (H): HA 4.481 4.481 4.715 -0.234 RESID 36 (H): C 178.413 178.413 173.679 4.734 RESID 36 (H): CA 55.260 55.260 55.568 -0.308 RESID 36 (H): CB 28.066 28.066 29.494 -1.429 RESID 36 (H): H 7.247 7.247 8.811 -1.564 RESID 37 (T): N 110.804 110.804 118.106 -7.302 RESID 37 (T): HA 4.160 4.160 4.378 -0.218 RESID 37 (T): C 177.179 177.179 173.979 3.200 RESID 37 (T): CA 62.791 62.791 62.650 0.141 RESID 37 (T): CB 69.712 69.712 71.150 -1.438 RESID 37 (T): H 7.553 7.553 7.847 -0.294 RESID 38 (G): N 110.842 110.842 110.128 0.714 RESID 38 (G): C 175.821 175.821 175.507 0.314 RESID 38 (G): CA 45.403 45.403 43.243 2.160 RESID 38 (G): H 8.195 8.195 7.799 0.396 RESID 39 (E): N 120.441 120.441 124.333 -3.892 RESID 39 (E): HA 4.238 4.238 4.314 -0.076 RESID 39 (E): C 175.390 175.390 174.801 0.589 RESID 39 (E): CA 56.572 56.572 57.934 -1.362 RESID 39 (E): H 7.953 7.953 8.776 -0.823 RESID 40 (K): N 123.624 123.624 126.528 -2.904 RESID 40 (K): HA 4.534 4.534 4.533 0.001 RESID 40 (K): C 174.124 174.124 174.342 -0.218 RESID 40 (K): CA 54.236 54.236 55.176 -0.940 RESID 40 (K): CB 32.769 32.769 35.830 -3.061 RESID 40 (K): H 8.321 8.321 7.909 0.412 RESID 41 (P): HA 4.404 4.404 5.133 -0.729 RESID 41 (P): C 176.103 176.103 175.765 0.338 RESID 41 (P): CA 63.174 63.174 62.372 0.802 RESID 41 (P): CB 32.306 32.306 32.681 -0.375 RESID 42 (L): N 122.177 122.177 127.308 -5.131 RESID 42 (L): HA 4.381 4.381 4.753 -0.372 RESID 42 (L): CA 54.626 54.626 52.401 2.225 RESID 42 (L): CB 42.719 42.719 44.706 -1.988 RESID 42 (L): H 8.293 8.293 8.521 -0.228 RESID 43 (Q): N 119.188 119.188 119.178 0.010 RESID 43 (Q): HA 5.181 5.181 4.461 0.720 RESID 43 (Q): C 176.325 176.325 174.814 1.511 RESID 43 (Q): CA 53.898 53.898 55.749 -1.851 RESID 43 (Q): CB 32.969 32.969 28.816 4.153 RESID 43 (Q): H 8.180 8.180 8.604 -0.424 RESID 44 (C): N 127.346 127.346 120.685 6.661 RESID 44 (C): HA 4.453 4.453 4.719 -0.266 RESID 44 (C): C 175.677 175.677 174.518 1.159 RESID 44 (C): CA 59.437 59.437 58.100 1.337 RESID 44 (C): CB 30.721 30.721 28.981 1.740 RESID 44 (C): H 9.299 9.299 7.534 1.765 RESID 45 (E): N 131.846 131.846 126.780 5.066 RESID 45 (E): HA 4.178 4.178 4.015 0.163 RESID 45 (E): C 174.655 174.655 178.221 -3.566 RESID 45 (E): CA 58.342 58.342 59.520 -1.178 RESID 45 (E): CB 29.819 29.819 29.599 0.220 RESID 45 (E): H 9.602 9.602 9.173 0.429 RESID 46 (I): N 121.898 121.898 118.735 3.163 RESID 46 (I): HA 3.840 3.840 4.068 -0.228 RESID 46 (I): C 177.404 177.404 178.302 -0.898 RESID 46 (I): CA 63.494 63.494 64.367 -0.873 RESID 46 (I): CB 38.461 38.461 37.023 1.438 RESID 46 (I): H 8.973 8.973 8.639 0.334 RESID 47 (C): N 117.274 117.274 118.079 -0.805 RESID 47 (C): HA 5.231 5.231 4.379 0.852 RESID 47 (C): C 176.087 176.087 177.053 -0.966 RESID 47 (C): CA 58.455 58.455 62.069 -3.614 RESID 47 (C): CB 33.590 33.590 27.767 5.822 RESID 47 (C): H 8.432 8.432 7.532 0.900 RESID 48 (G): N 112.655 112.655 111.092 1.563 RESID 48 (G): C 177.177 177.177 176.971 0.206 RESID 48 (G): CA 46.253 46.253 48.132 -1.879 RESID 48 (G): H 8.016 8.016 7.634 0.382 RESID 49 (F): N 125.000 125.000 119.704 5.296 RESID 49 (F): HA 4.272 4.272 4.068 0.204 RESID 49 (F): C 176.313 176.313 177.664 -1.351 RESID 49 (F): CA 59.750 59.750 61.718 -1.968 RESID 49 (F): CB 41.278 41.278 38.720 2.558 RESID 49 (F): H 8.333 8.333 8.500 -0.167 RESID 50 (T): N 118.297 118.297 111.982 6.315 RESID 50 (T): HA 5.150 5.150 4.173 0.977 RESID 50 (T): C 173.480 173.480 176.712 -3.232 RESID 50 (T): CA 59.186 59.186 65.357 -6.171 RESID 50 (T): CB 71.954 71.954 68.694 3.260 RESID 50 (T): H 7.336 7.336 7.573 -0.237 RESID 51 (C): N 115.101 115.101 120.848 -5.747 RESID 51 (C): HA 4.540 4.540 3.850 0.690 RESID 51 (C): C 173.381 173.381 177.045 -3.664 RESID 51 (C): CA 56.305 56.305 63.164 -6.859 RESID 51 (C): CB 30.578 30.578 27.902 2.676 RESID 51 (C): H 8.318 8.318 8.338 -0.020 RESID 52 (R): HA 4.566 4.566 4.325 0.241 RESID 52 (R): C 172.494 172.494 177.803 -5.309 RESID 52 (R): CA 56.923 56.923 58.593 -1.670 RESID 52 (R): CB 31.891 31.891 29.739 2.152 RESID 53 (Q): N 115.534 115.534 119.535 -4.001 RESID 53 (Q): HA 4.719 4.719 3.987 0.732 RESID 53 (Q): CA 54.637 54.637 58.837 -4.200 RESID 53 (Q): CB 30.904 30.904 28.089 2.815 RESID 53 (Q): H 7.649 7.649 7.621 0.028 RESID 54 (K): N 127.065 127.065 116.918 10.147 RESID 54 (K): HA 3.771 3.771 4.061 -0.290 RESID 54 (K): C 176.035 176.035 178.485 -2.450 RESID 54 (K): CA 59.833 59.833 58.193 1.640 RESID 54 (K): CB 32.087 32.087 31.723 0.365 RESID 54 (K): H 9.132 9.132 7.669 1.463 RESID 55 (A): N 120.230 120.230 120.667 -0.437 RESID 55 (A): HA 4.135 4.135 4.346 -0.211 RESID 55 (A): C 176.728 176.728 178.999 -2.271 RESID 55 (A): CA 55.456 55.456 55.053 0.403 RESID 55 (A): CB 18.224 18.224 19.308 -1.084 RESID 55 (A): H 9.016 9.016 7.038 1.978 RESID 56 (S): N 112.225 112.225 114.804 -2.579 RESID 56 (S): HA 4.509 4.509 4.139 0.370 RESID 56 (S): C 178.309 178.309 176.475 1.834 RESID 56 (S): CA 61.172 61.172 60.949 0.223 RESID 56 (S): CB 62.925 62.925 63.252 -0.327 RESID 56 (S): H 7.097 7.097 7.901 -0.804 RESID 57 (L): N 126.317 126.317 120.418 5.899 RESID 57 (L): HA 4.327 4.327 4.100 0.227 RESID 57 (L): C 180.642 180.642 178.450 2.192 RESID 57 (L): CA 58.038 58.038 57.862 0.176 RESID 57 (L): CB 41.443 41.443 41.747 -0.304 RESID 57 (L): H 7.667 7.667 7.716 -0.049 RESID 58 (N): N 118.325 118.325 116.033 2.292 RESID 58 (N): HA 4.364 4.364 4.982 -0.618 RESID 58 (N): C 176.770 176.770 177.156 -0.386 RESID 58 (N): CA 56.457 56.457 54.582 1.875 RESID 58 (N): CB 37.852 37.852 38.831 -0.979 RESID 58 (N): H 8.533 8.533 7.973 0.560 RESID 59 (W): N 119.802 119.802 122.117 -2.315 RESID 59 (W): HA 4.349 4.349 3.474 0.875 RESID 59 (W): C 178.160 178.160 176.999 1.161 RESID 59 (W): CA 60.432 60.432 60.456 -0.025 RESID 59 (W): CB 29.304 29.304 28.486 0.818 RESID 59 (W): H 7.914 7.914 7.529 0.385 RESID 60 (H): N 119.175 119.175 120.154 -0.979 RESID 60 (H): HA 3.675 3.675 4.293 -0.618 RESID 60 (H): C 174.721 174.721 176.813 -2.092 RESID 60 (H): CA 60.038 60.038 57.810 2.228 RESID 60 (H): CB 28.143 28.143 28.831 -0.688 RESID 60 (H): H 8.131 8.131 7.830 0.301 RESID 61 (M): N 114.602 114.602 116.083 -1.481 RESID 61 (M): HA 4.127 4.127 4.227 -0.100 RESID 61 (M): C 178.337 178.337 177.102 1.235 RESID 61 (M): CA 57.177 57.177 55.445 1.732 RESID 61 (M): CB 30.085 30.085 30.947 -0.862 RESID 61 (M): H 8.448 8.448 7.794 0.654 RESID 62 (K): N 118.858 118.858 118.877 -0.019 RESID 62 (K): HA 3.998 3.998 4.029 -0.031 RESID 62 (K): C 176.716 176.716 177.051 -0.335 RESID 62 (K): CA 58.512 58.512 58.345 0.167 RESID 62 (K): CB 31.694 31.694 32.618 -0.924 RESID 62 (K): H 7.285 7.285 7.590 -0.305 RESID 63 (K): N 117.683 117.683 118.891 -1.208 RESID 63 (K): HA 3.793 3.793 4.516 -0.723 RESID 63 (K): C 179.150 179.150 174.878 4.272 RESID 63 (K): CA 57.827 57.827 55.246 2.581 RESID 63 (K): CB 31.272 31.272 35.490 -4.218 RESID 63 (K): H 7.516 7.516 7.688 -0.172 RESID 64 (H): N 115.200 115.200 120.908 -5.708 RESID 64 (H): HA 4.708 4.708 4.761 -0.053 RESID 64 (H): C 178.727 178.727 173.108 5.619 RESID 64 (H): CA 55.628 55.628 55.225 0.403 RESID 64 (H): CB 28.782 28.782 32.593 -3.811 RESID 64 (H): H 7.155 7.155 8.565 -1.410 RESID 65 (D): N 120.441 120.441 122.872 -2.431 RESID 65 (D): HA 4.503 4.503 4.955 -0.452 RESID 65 (D): C 177.648 177.648 176.945 0.703 RESID 65 (D): CA 55.296 55.296 53.304 1.992 RESID 65 (D): CB 41.122 41.122 43.136 -2.014 RESID 65 (D): H 7.653 7.653 8.931 -1.278 RESID 66 (A): N 123.184 123.184 129.315 -6.131 RESID 66 (A): HA 4.141 4.141 4.175 -0.034 RESID 66 (A): C 175.172 175.172 178.823 -3.651 RESID 66 (A): CA 53.693 53.693 54.455 -0.762 RESID 66 (A): CB 19.049 19.049 19.048 0.001 RESID 66 (A): H 8.088 8.088 8.770 -0.682 RESID 67 (D): N 117.608 117.608 119.453 -1.845 RESID 67 (D): HA 4.175 4.175 4.491 -0.316 RESID 67 (D): C 176.687 176.687 176.639 0.048 RESID 67 (D): CA 54.842 54.842 55.355 -0.513 RESID 67 (D): CB 40.957 40.957 41.350 -0.393 RESID 67 (D): H 7.999 7.999 8.356 -0.357 RESID 68 (S): N 114.794 114.794 112.928 1.866 RESID 68 (S): HA 4.145 4.145 4.812 -0.667 RESID 68 (S): C 178.056 178.056 174.513 3.543 RESID 68 (S): CA 59.397 59.397 56.343 3.054 RESID 68 (S): CB 63.682 63.682 65.024 -1.342 RESID 68 (S): H 7.797 7.797 7.838 -0.041 RESID 69 (F): N 120.277 120.277 121.834 -1.557 RESID 69 (F): HA 4.474 4.474 4.527 -0.053 RESID 69 (F): C 176.959 176.959 175.021 1.938 RESID 69 (F): CA 58.048 58.048 58.071 -0.023 RESID 69 (F): H 7.850 7.850 8.461 -0.611 RESID 70 (Y): N 121.023 121.023 120.863 0.160 RESID 70 (Y): HA 4.494 4.494 3.869 0.625 RESID 70 (Y): C 174.330 174.330 175.121 -0.791 RESID 70 (Y): CA 56.491 56.491 57.497 -1.006 RESID 70 (Y): CB 37.727 37.727 39.118 -1.391 RESID 70 (Y): H 7.818 7.818 8.144 -0.326 RESID 71 (Q): N 119.046 119.046 117.683 1.363 RESID 71 (Q): HA 4.085 4.085 4.135 -0.050 RESID 71 (Q): C 175.830 175.830 174.273 1.557 RESID 71 (Q): CA 56.485 56.485 56.442 0.043 RESID 71 (Q): CB 30.291 30.291 25.960 4.331 RESID 71 (Q): H 8.352 8.352 8.134 0.218 RESID 72 (F): N 117.779 117.779 116.858 0.921 RESID 72 (F): HA 4.850 4.850 4.645 0.205 RESID 72 (F): C 176.323 176.323 176.526 -0.203 RESID 72 (F): CA 57.157 57.157 56.432 0.725 RESID 72 (F): CB 41.106 41.106 40.642 0.464 RESID 72 (F): H 7.901 7.901 7.921 -0.020 RESID 73 (S): N 114.707 114.707 116.052 -1.345 RESID 73 (S): HA 5.469 5.469 4.413 1.056 RESID 73 (S): C 175.151 175.151 174.146 1.005 RESID 73 (S): CA 57.026 57.026 59.759 -2.733 RESID 73 (S): CB 65.963 65.963 63.407 2.556 RESID 73 (S): H 8.744 8.744 8.806 -0.062 RESID 74 (C): N 124.143 124.143 115.795 8.348 RESID 74 (C): HA 4.391 4.391 4.609 -0.218 RESID 74 (C): C 174.848 174.848 173.956 0.892 RESID 74 (C): CA 59.743 59.743 57.549 2.194 RESID 74 (C): CB 30.581 30.581 30.247 0.334 RESID 74 (C): H 9.154 9.154 7.392 1.762 RESID 75 (N): HA 4.501 4.501 4.134 0.367 RESID 75 (N): C 173.664 173.664 176.904 -3.240 RESID 75 (N): CA 55.316 55.316 56.299 -0.983 RESID 75 (N): CB 36.774 36.774 38.178 -1.404 RESID 76 (I): N 123.143 123.143 119.257 3.886 RESID 76 (I): HA 3.908 3.908 3.874 0.034 RESID 76 (I): CA 63.223 63.223 64.976 -1.753 RESID 76 (I): CB 38.269 38.269 37.427 0.842 RESID 76 (I): H 8.921 8.921 8.463 0.458 RESID 77 (C): N 116.298 116.298 118.215 -1.917 RESID 77 (C): HA 5.159 5.159 3.947 1.212 RESID 77 (C): C 174.401 174.401 176.392 -1.991 RESID 77 (C): CA 58.394 58.394 61.566 -3.172 RESID 77 (C): CB 32.743 32.743 26.765 5.978 RESID 77 (C): H 8.243 8.243 7.393 0.850 RESID 78 (G): N 113.607 113.607 111.554 2.053 RESID 78 (G): C 176.862 176.862 176.487 0.375 RESID 78 (G): CA 46.321 46.321 49.275 -2.954 RESID 78 (G): H 8.060 8.060 7.016 1.044 RESID 79 (K): N 123.134 123.134 120.545 2.589 RESID 79 (K): HA 3.950 3.950 3.838 0.112 RESID 79 (K): C 176.484 176.484 178.120 -1.636 RESID 79 (K): CA 58.342 58.342 60.798 -2.456 RESID 79 (K): CB 33.770 33.770 31.668 2.102 RESID 79 (K): H 7.977 7.977 8.167 -0.190 RESID 80 (K): N 121.440 121.440 118.956 2.484 RESID 80 (K): HA 4.884 4.884 4.026 0.858 RESID 80 (K): C 173.961 173.961 178.345 -4.384 RESID 80 (K): CA 55.524 55.524 59.247 -3.723 RESID 80 (K): CB 35.024 35.024 31.556 3.468 RESID 80 (K): H 7.918 7.918 7.539 0.379 RESID 81 (F): N 116.724 116.724 120.194 -3.470 RESID 81 (F): HA 4.598 4.598 4.328 0.270 RESID 81 (F): C 174.541 174.541 178.008 -3.467 RESID 81 (F): CA 57.359 57.359 61.934 -4.575 RESID 81 (F): CB 44.738 44.738 39.416 5.322 RESID 81 (F): H 8.725 8.725 7.848 0.877 RESID 82 (E): N 120.474 120.474 118.537 1.937 RESID 82 (E): HA 4.155 4.155 4.305 -0.150 RESID 82 (E): C 175.832 175.832 177.744 -1.912 RESID 82 (E): CA 57.900 57.900 59.018 -1.118 RESID 82 (E): CB 30.829 30.829 29.801 1.028 RESID 82 (E): H 8.775 8.775 8.411 0.364 RESID 83 (K): N 114.607 114.607 118.726 -4.119 RESID 83 (K): HA 4.607 4.607 4.141 0.466 RESID 83 (K): C 174.585 174.585 178.373 -3.788 RESID 83 (K): CA 54.369 54.369 59.188 -4.819 RESID 83 (K): CB 35.540 35.540 32.267 3.272 RESID 83 (K): H 7.547 7.547 7.793 -0.246 RESID 84 (K): N 124.921 124.921 116.939 7.982 RESID 84 (K): HA 3.073 3.073 4.356 -1.283 RESID 84 (K): C 176.545 176.545 178.850 -2.305 RESID 84 (K): CA 59.680 59.680 57.598 2.082 RESID 84 (K): CB 31.920 31.920 32.331 -0.411 RESID 84 (K): H 8.162 8.162 7.666 0.496 RESID 85 (D): N 116.468 116.468 118.964 -2.496 RESID 85 (D): HA 4.192 4.192 4.320 -0.128 RESID 85 (D): C 176.385 176.385 175.753 0.632 RESID 85 (D): CA 56.789 56.789 56.100 0.689 RESID 85 (D): CB 39.780 39.780 40.950 -1.171 RESID 85 (D): H 8.682 8.682 7.856 0.826 RESID 86 (S): N 114.601 114.601 116.435 -1.834 RESID 86 (S): HA 4.183 4.183 4.833 -0.650 RESID 86 (S): C 179.169 179.169 172.241 6.928 RESID 86 (S): CA 60.939 60.939 55.050 5.889 RESID 86 (S): CB 62.823 62.823 63.849 -1.026 RESID 86 (S): H 7.200 7.200 7.586 -0.386 RESID 87 (V): HA 2.698 2.698 4.181 -1.483 RESID 87 (V): C 178.806 178.806 175.087 3.719 RESID 87 (V): CA 66.028 66.028 62.069 3.959 RESID 87 (V): CB 31.461 31.461 30.977 0.484 RESID 88 (V): N 120.424 120.424 123.257 -2.833 RESID 88 (V): HA 3.485 3.485 4.226 -0.741 RESID 88 (V): C 176.208 176.208 176.134 0.074 RESID 88 (V): CA 66.735 66.735 61.580 5.155 RESID 88 (V): CB 31.948 31.948 31.190 0.758 RESID 88 (V): H 7.190 7.190 7.862 -0.672 N HA C CA CB H RESID 11 (M): -2.675 -0.308 ----- 0.559 -1.407 -0.183 RESID 12 (R): -0.568 0.005 ----- -1.528 0.533 -0.311 RESID 13 (D): 1.670 0.099 1.759 0.627 0.104 0.399 RESID 14 (Y): 1.886 -0.175 -1.400 -0.240 -4.152 0.183 RESID 15 (I): 1.346 0.474 -0.543 -2.341 1.614 -0.254 RESID 16 (C): 14.111 -0.156 -0.464 4.073 0.316 1.451 RESID 17 (E): 6.907 0.729 -2.266 -0.307 -0.971 2.416 RESID 18 (Y): 0.046 0.047 -1.174 -1.759 -0.629 1.754 RESID 19 (C): -2.817 0.948 -0.682 -3.068 4.854 0.339 RESID 20 (A): -0.161 0.587 -1.167 0.163 -1.601 0.456 RESID 21 (R): 1.624 -0.020 -3.344 -0.860 2.340 0.025 RESID 22 (A): 2.723 1.305 -3.380 -5.770 3.077 0.330 RESID 23 (F): -1.229 0.505 -4.019 -4.516 4.381 1.204 RESID 24 (K): 3.031 0.380 -0.514 -1.488 0.865 0.979 RESID 25 (S): -5.001 0.141 0.156 -2.967 2.639 0.167 RESID 26 (S): 6.072 ----- 0.396 0.715 0.744 0.844 RESID 27 (H): ----- -0.237 -3.068 2.225 0.698 ----- RESID 28 (N): 0.221 -0.395 ----- 2.421 1.385 0.025 RESID 29 (L): -3.008 -0.849 -0.615 3.349 ----- -0.485 RESID 30 (A): -0.430 -0.289 1.547 4.876 0.498 -0.137 RESID 31 (V): -1.402 -0.293 1.700 3.776 2.825 -0.008 RESID 32 (H): ----- -0.412 5.954 2.004 -2.046 ----- RESID 33 (R): -0.910 -1.115 4.464 4.325 -2.464 0.887 RESID 34 (M): -5.064 -0.871 1.229 3.356 -4.007 -1.481 RESID 35 (I): -12.790 -0.249 2.419 1.871 -0.263 -1.174 RESID 36 (H): -10.566 -0.234 4.734 -0.308 -1.429 -1.564 RESID 37 (T): -7.302 -0.218 3.200 0.141 -1.438 -0.294 RESID 38 (G): 0.714 ----- 0.314 2.160 ----- 0.396 RESID 39 (E): -3.892 -0.076 0.589 -1.362 ----- -0.823 RESID 40 (K): -2.904 0.001 -0.218 -0.940 -3.061 0.412 RESID 41 (P): ----- -0.729 0.338 0.802 -0.375 ----- RESID 42 (L): -5.131 -0.372 ----- 2.225 -1.988 -0.228 RESID 43 (Q): 0.010 0.720 1.511 -1.851 4.153 -0.424 RESID 44 (C): 6.661 -0.266 1.159 1.337 1.740 1.765 RESID 45 (E): 5.066 0.163 -3.566 -1.178 0.220 0.429 RESID 46 (I): 3.163 -0.228 -0.898 -0.873 1.438 0.334 RESID 47 (C): -0.805 0.852 -0.966 -3.614 5.822 0.900 RESID 48 (G): 1.563 ----- 0.206 -1.879 ----- 0.382 RESID 49 (F): 5.296 0.204 -1.351 -1.968 2.558 -0.167 RESID 50 (T): 6.315 0.977 -3.232 -6.171 3.260 -0.237 RESID 51 (C): -5.747 0.690 -3.664 -6.859 2.676 -0.020 RESID 52 (R): ----- 0.241 -5.309 -1.670 2.152 ----- RESID 53 (Q): -4.001 0.732 ----- -4.200 2.815 0.028 RESID 54 (K): 10.147 -0.290 -2.450 1.640 0.365 1.463 RESID 55 (A): -0.437 -0.211 -2.271 0.403 -1.084 1.978 RESID 56 (S): -2.579 0.370 1.834 0.223 -0.327 -0.804 RESID 57 (L): 5.899 0.227 2.192 0.176 -0.304 -0.049 RESID 58 (N): 2.292 -0.618 -0.386 1.875 -0.979 0.560 RESID 59 (W): -2.315 0.875 1.161 -0.025 0.818 0.385 RESID 60 (H): -0.979 -0.618 -2.092 2.228 -0.688 0.301 RESID 61 (M): -1.481 -0.100 1.235 1.732 -0.862 0.654 RESID 62 (K): -0.019 -0.031 -0.335 0.167 -0.924 -0.305 RESID 63 (K): -1.208 -0.723 4.272 2.581 -4.218 -0.172 RESID 64 (H): -5.708 -0.053 5.619 0.403 -3.811 -1.410 RESID 65 (D): -2.431 -0.452 0.703 1.992 -2.014 -1.278 RESID 66 (A): -6.131 -0.034 -3.651 -0.762 0.001 -0.682 RESID 67 (D): -1.845 -0.316 0.048 -0.513 -0.393 -0.357 RESID 68 (S): 1.866 -0.667 3.543 3.054 -1.342 -0.041 RESID 69 (F): -1.557 -0.053 1.938 -0.023 ----- -0.611 RESID 70 (Y): 0.160 0.625 -0.791 -1.006 -1.391 -0.326 RESID 71 (Q): 1.363 -0.050 1.557 0.043 4.331 0.218 RESID 72 (F): 0.921 0.205 -0.203 0.725 0.464 -0.020 RESID 73 (S): -1.345 1.056 1.005 -2.733 2.556 -0.062 RESID 74 (C): 8.348 -0.218 0.892 2.194 0.334 1.762 RESID 75 (N): ----- 0.367 -3.240 -0.983 -1.404 ----- RESID 76 (I): 3.886 0.034 ----- -1.753 0.842 0.458 RESID 77 (C): -1.917 1.212 -1.991 -3.172 5.978 0.850 RESID 78 (G): 2.053 ----- 0.375 -2.954 ----- 1.044 RESID 79 (K): 2.589 0.112 -1.636 -2.456 2.102 -0.190 RESID 80 (K): 2.484 0.858 -4.384 -3.723 3.468 0.379 RESID 81 (F): -3.470 0.270 -3.467 -4.575 5.322 0.877 RESID 82 (E): 1.937 -0.150 -1.912 -1.118 1.028 0.364 RESID 83 (K): -4.119 0.466 -3.788 -4.819 3.272 -0.246 RESID 84 (K): 7.982 -1.283 -2.305 2.082 -0.411 0.496 RESID 85 (D): -2.496 -0.128 0.632 0.689 -1.171 0.826 RESID 86 (S): -1.834 -0.650 6.928 5.889 -1.026 -0.386 RESID 87 (V): ----- -1.483 3.719 3.959 0.484 ----- RESID 88 (V): -2.833 -0.741 0.074 5.155 0.758 -0.672 DATA CS_STAT_INFO N RMS: 4.471 ppm Count: 72 Average Difference: 0.010 +/- 4.502 ppm DATA CS_STAT_INFO HA RMS: 0.557 ppm Count: 81 Average Difference: 0.000 +/- 0.561 ppm DATA CS_STAT_INFO C RMS: 2.587 ppm Count: 72 Average Difference: 0.102 +/- 2.603 ppm DATA CS_STAT_INFO CA RMS: 2.681 ppm Count: 79 Average Difference: 0.117 +/- 2.695 ppm DATA CS_STAT_INFO CB RMS: 2.380 ppm Count: 73 Average Difference: -0.488 +/- 2.345 ppm DATA CS_STAT_INFO HN RMS: 0.818 ppm Count: 72 Average Difference: -0.185 +/- 0.802 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.883 -0.263 RESID 10 (H): CA 56.302 56.302 54.541 1.761 RESID 10 (H): CB 30.312 30.312 32.184 -1.872 RESID 11 (M): N 121.464 121.464 123.777 -2.313 RESID 11 (M): HA 4.387 4.387 4.702 -0.315 RESID 11 (M): CA 55.835 55.835 55.418 0.417 RESID 11 (M): CB 32.794 32.794 34.285 -1.491 RESID 11 (M): H 8.178 8.178 8.370 -0.192 RESID 12 (R): N 121.614 121.614 122.173 -0.559 RESID 12 (R): HA 4.244 4.244 4.271 -0.027 RESID 12 (R): CA 55.802 55.802 57.169 -1.367 RESID 12 (R): CB 31.110 31.110 30.592 0.518 RESID 12 (R): H 8.209 8.209 8.563 -0.354 RESID 13 (D): N 119.634 119.634 117.913 1.721 RESID 13 (D): HA 4.667 4.667 4.671 -0.004 RESID 13 (D): C 175.723 175.723 173.857 1.866 RESID 13 (D): CA 54.112 54.112 53.666 0.446 RESID 13 (D): CB 42.459 42.459 42.429 0.030 RESID 13 (D): H 7.858 7.858 7.557 0.301 RESID 14 (Y): N 120.932 120.932 119.198 1.734 RESID 14 (Y): HA 4.534 4.534 4.761 -0.227 RESID 14 (Y): C 174.767 174.767 176.393 -1.626 RESID 14 (Y): CA 57.521 57.521 57.809 -0.288 RESID 14 (Y): CB 38.608 38.608 42.789 -4.181 RESID 14 (Y): H 8.676 8.676 8.292 0.384 RESID 15 (I): N 124.585 124.585 122.642 1.943 RESID 15 (I): HA 4.714 4.714 4.137 0.577 RESID 15 (I): C 175.178 175.178 175.971 -0.793 RESID 15 (I): CA 59.647 59.647 63.897 -4.250 RESID 15 (I): CB 39.969 39.969 38.609 1.360 RESID 15 (I): H 8.479 8.479 8.529 -0.050 RESID 16 (C): N 129.411 129.411 115.500 13.911 RESID 16 (C): HA 4.334 4.334 4.624 -0.290 RESID 16 (C): C 174.675 174.675 174.902 -0.227 RESID 16 (C): CA 61.303 61.303 57.427 3.876 RESID 16 (C): CB 30.233 30.233 31.087 -0.854 RESID 16 (C): H 9.141 9.141 7.659 1.482 RESID 17 (E): N 133.830 133.830 123.755 10.075 RESID 17 (E): HA 4.200 4.200 3.728 0.472 RESID 17 (E): C 175.826 175.826 178.092 -2.266 RESID 17 (E): CA 58.616 58.616 59.208 -0.592 RESID 17 (E): CB 28.133 28.133 29.277 -1.144 RESID 17 (E): H 10.744 10.744 8.391 2.353 RESID 18 (Y): N 121.850 121.850 121.649 0.201 RESID 18 (Y): HA 4.316 4.316 4.363 -0.047 RESID 18 (Y): C 176.782 176.782 178.130 -1.348 RESID 18 (Y): CA 60.371 60.371 60.595 -0.224 RESID 18 (Y): CB 37.374 37.374 38.152 -0.778 RESID 18 (Y): H 9.190 9.190 8.600 0.590 RESID 19 (C): N 116.138 116.138 119.092 -2.954 RESID 19 (C): HA 5.111 5.111 4.294 0.817 RESID 19 (C): C 176.019 176.019 177.095 -1.076 RESID 19 (C): CA 58.721 58.721 61.714 -2.993 RESID 19 (C): CB 32.573 32.573 27.716 4.857 RESID 19 (C): H 7.999 7.999 8.091 -0.092 RESID 20 (A): N 122.058 122.058 122.121 -0.063 RESID 20 (A): HA 4.140 4.140 3.353 0.787 RESID 20 (A): C 177.014 177.014 178.306 -1.292 RESID 20 (A): CA 54.584 54.584 54.597 -0.013 RESID 20 (A): CB 17.127 17.127 18.781 -1.654 RESID 20 (A): H 8.067 8.067 8.108 -0.041 RESID 21 (R): N 121.286 121.286 119.239 2.047 RESID 21 (R): HA 4.003 4.003 4.002 0.001 RESID 21 (R): C 175.133 175.133 178.431 -3.298 RESID 21 (R): CA 58.236 58.236 59.042 -0.806 RESID 21 (R): CB 31.677 31.677 29.246 2.431 RESID 21 (R): H 7.947 7.947 7.881 0.066 RESID 22 (A): N 123.966 123.966 120.491 3.475 RESID 22 (A): HA 5.008 5.008 3.789 1.219 RESID 22 (A): C 175.750 175.750 179.235 -3.485 RESID 22 (A): CA 50.811 50.811 55.766 -4.955 RESID 22 (A): CB 21.928 21.928 18.888 3.040 RESID 22 (A): H 7.968 7.968 7.435 0.533 RESID 23 (F): N 118.728 118.728 120.164 -1.436 RESID 23 (F): HA 4.678 4.678 4.313 0.365 RESID 23 (F): C 173.852 173.852 178.319 -4.467 RESID 23 (F): CA 57.367 57.367 61.560 -4.193 RESID 23 (F): CB 43.458 43.458 39.191 4.267 RESID 23 (F): H 9.004 9.004 7.442 1.562 RESID 24 (K): N 119.176 119.176 118.399 0.777 RESID 24 (K): HA 4.709 4.709 4.377 0.332 RESID 24 (K): C 176.934 176.934 178.176 -1.242 RESID 24 (K): CA 56.482 56.482 58.456 -1.974 RESID 24 (K): CB 33.111 33.111 31.856 1.255 RESID 24 (K): H 9.211 9.211 8.414 0.797 RESID 25 (S): N 110.950 110.950 115.780 -4.830 RESID 25 (S): HA 4.566 4.566 4.286 0.280 RESID 25 (S): C 175.671 175.671 175.212 0.459 RESID 25 (S): CA 55.683 55.683 60.968 -5.285 RESID 25 (S): CB 66.490 66.490 63.722 2.768 RESID 25 (S): H 7.474 7.474 7.574 -0.100 RESID 26 (S): N 119.411 119.411 113.162 6.249 RESID 26 (S): C 176.269 176.269 177.322 -1.053 RESID 26 (S): CA 60.616 60.616 60.021 0.595 RESID 26 (S): CB 61.758 61.758 61.549 0.209 RESID 26 (S): H 8.487 8.487 7.463 1.024 RESID 27 (H): HA 4.258 4.258 4.587 -0.329 RESID 27 (H): C 173.658 173.658 176.754 -3.096 RESID 27 (H): CA 59.581 59.581 58.497 1.084 RESID 27 (H): CB 29.913 29.913 29.232 0.681 RESID 28 (N): N 117.126 117.126 116.064 1.062 RESID 28 (N): HA 4.216 4.216 4.550 -0.334 RESID 28 (N): CA 55.547 55.547 55.314 0.233 RESID 28 (N): CB 37.634 37.634 39.071 -1.437 RESID 28 (N): H 7.681 7.681 7.507 0.174 RESID 29 (L): N 121.121 121.121 121.506 -0.385 RESID 29 (L): HA 3.177 3.177 3.860 -0.683 RESID 29 (L): C 176.205 176.205 176.437 -0.232 RESID 29 (L): CA 57.893 57.893 55.176 2.717 RESID 29 (L): H 7.300 7.300 8.609 -1.309 RESID 30 (A): N 122.058 122.058 124.466 -2.408 RESID 30 (A): HA 3.917 3.917 4.275 -0.358 RESID 30 (A): C 178.363 178.363 177.026 1.337 RESID 30 (A): CA 55.487 55.487 51.868 3.619 RESID 30 (A): CB 17.947 17.947 17.323 0.624 RESID 30 (A): H 7.987 7.987 8.198 -0.211 RESID 31 (V): N 116.442 116.442 120.218 -3.776 RESID 31 (V): HA 3.556 3.556 4.350 -0.794 RESID 31 (V): C 176.352 176.352 173.090 3.262 RESID 31 (V): CA 65.936 65.936 60.240 5.696 RESID 31 (V): CB 32.281 32.281 30.503 1.778 RESID 31 (V): H 7.636 7.636 7.652 -0.016 RESID 32 (H): HA 4.125 4.125 4.395 -0.270 RESID 32 (H): C 180.696 180.696 174.422 6.274 RESID 32 (H): CA 59.377 59.377 55.635 3.742 RESID 32 (H): CB 28.332 28.332 30.038 -1.706 RESID 33 (R): N 115.795 115.795 119.965 -4.170 RESID 33 (R): HA 3.658 3.658 4.294 -0.636 RESID 33 (R): C 178.735 178.735 176.093 2.642 RESID 33 (R): CA 60.012 60.012 56.507 3.505 RESID 33 (R): CB 31.144 31.144 30.017 1.127 RESID 33 (R): H 8.633 8.633 8.122 0.511 RESID 34 (M): N 115.672 115.672 121.409 -5.737 RESID 34 (M): HA 4.211 4.211 5.043 -0.832 RESID 34 (M): C 176.427 176.427 175.495 0.932 RESID 34 (M): CA 57.866 57.866 53.688 4.178 RESID 34 (M): CB 32.221 32.221 35.697 -3.477 RESID 34 (M): H 7.057 7.057 8.026 -0.969 RESID 35 (I): N 116.381 116.381 128.764 -12.383 RESID 35 (I): HA 3.904 3.904 4.137 -0.233 RESID 35 (I): C 177.504 177.504 174.963 2.541 RESID 35 (I): CA 63.402 63.402 61.765 1.637 RESID 35 (I): CB 37.724 37.724 37.930 -0.206 RESID 35 (I): H 7.811 7.811 8.809 -0.998 RESID 36 (H): N 117.423 117.423 127.775 -10.352 RESID 36 (H): HA 4.481 4.481 4.696 -0.215 RESID 36 (H): C 178.413 178.413 173.715 4.698 RESID 36 (H): CA 55.260 55.260 55.547 -0.287 RESID 36 (H): CB 28.066 28.066 29.836 -1.770 RESID 36 (H): H 7.247 7.247 8.687 -1.440 RESID 37 (T): N 110.804 110.804 117.413 -6.609 RESID 37 (T): HA 4.160 4.160 4.379 -0.219 RESID 37 (T): C 177.179 177.179 174.134 3.045 RESID 37 (T): CA 62.791 62.791 62.664 0.127 RESID 37 (T): CB 69.712 69.712 71.786 -2.074 RESID 37 (T): H 7.553 7.553 7.575 -0.022 RESID 38 (G): N 110.842 110.842 110.790 0.052 RESID 38 (G): C 175.821 175.821 175.268 0.553 RESID 38 (G): CA 45.403 45.403 42.923 2.479 RESID 38 (G): H 8.195 8.195 7.514 0.681 RESID 39 (E): N 120.441 120.441 124.416 -3.975 RESID 39 (E): HA 4.238 4.238 4.289 -0.051 RESID 39 (E): C 175.390 175.390 175.281 0.109 RESID 39 (E): CA 56.572 56.572 57.353 -0.782 RESID 39 (E): H 7.953 7.953 8.550 -0.597 RESID 40 (K): N 123.624 123.624 126.940 -3.316 RESID 40 (K): HA 4.534 4.534 4.544 -0.010 RESID 40 (K): C 174.124 174.124 173.934 0.190 RESID 40 (K): CA 54.236 54.236 55.404 -1.168 RESID 40 (K): CB 32.769 32.769 35.904 -3.135 RESID 40 (K): H 8.321 8.321 7.574 0.747 RESID 41 (P): HA 4.404 4.404 5.101 -0.697 RESID 41 (P): C 176.103 176.103 176.012 0.091 RESID 41 (P): CA 63.174 63.174 62.526 0.648 RESID 41 (P): CB 32.306 32.306 32.438 -0.132 RESID 42 (L): N 122.177 122.177 126.800 -4.623 RESID 42 (L): HA 4.381 4.381 4.516 -0.135 RESID 42 (L): CA 54.626 54.626 53.000 1.626 RESID 42 (L): CB 42.719 42.719 45.491 -2.772 RESID 42 (L): H 8.293 8.293 8.534 -0.241 RESID 43 (Q): N 119.188 119.188 120.651 -1.463 RESID 43 (Q): HA 5.181 5.181 4.045 1.136 RESID 43 (Q): C 176.325 176.325 175.607 0.718 RESID 43 (Q): CA 53.898 53.898 57.757 -3.859 RESID 43 (Q): CB 32.969 32.969 28.812 4.157 RESID 43 (Q): H 8.180 8.180 8.518 -0.338 RESID 44 (C): N 127.346 127.346 116.824 10.522 RESID 44 (C): HA 4.453 4.453 4.606 -0.153 RESID 44 (C): C 175.677 175.677 174.700 0.977 RESID 44 (C): CA 59.437 59.437 57.786 1.651 RESID 44 (C): CB 30.721 30.721 28.668 2.053 RESID 44 (C): H 9.299 9.299 7.773 1.526 RESID 45 (E): N 131.846 131.846 126.486 5.360 RESID 45 (E): HA 4.178 4.178 3.990 0.188 RESID 45 (E): C 174.655 174.655 177.917 -3.262 RESID 45 (E): CA 58.342 58.342 59.252 -0.910 RESID 45 (E): CB 29.819 29.819 29.598 0.221 RESID 45 (E): H 9.602 9.602 9.118 0.484 RESID 46 (I): N 121.898 121.898 118.981 2.917 RESID 46 (I): HA 3.840 3.840 4.070 -0.230 RESID 46 (I): C 177.404 177.404 178.427 -1.023 RESID 46 (I): CA 63.494 63.494 64.275 -0.781 RESID 46 (I): CB 38.461 38.461 37.146 1.315 RESID 46 (I): H 8.973 8.973 8.541 0.432 RESID 47 (C): N 117.274 117.274 118.095 -0.821 RESID 47 (C): HA 5.231 5.231 4.344 0.887 RESID 47 (C): C 176.087 176.087 176.973 -0.886 RESID 47 (C): CA 58.455 58.455 62.461 -4.006 RESID 47 (C): CB 33.590 33.590 27.581 6.009 RESID 47 (C): H 8.432 8.432 7.718 0.714 RESID 48 (G): N 112.655 112.655 110.075 2.580 RESID 48 (G): C 177.177 177.177 176.850 0.327 RESID 48 (G): CA 46.253 46.253 47.899 -1.646 RESID 48 (G): H 8.016 8.016 7.483 0.533 RESID 49 (F): N 125.000 125.000 120.643 4.357 RESID 49 (F): HA 4.272 4.272 4.209 0.063 RESID 49 (F): C 176.313 176.313 178.132 -1.819 RESID 49 (F): CA 59.750 59.750 61.676 -1.926 RESID 49 (F): CB 41.278 41.278 38.626 2.652 RESID 49 (F): H 8.333 8.333 8.526 -0.193 RESID 50 (T): N 118.297 118.297 112.637 5.660 RESID 50 (T): HA 5.150 5.150 4.261 0.889 RESID 50 (T): C 173.480 173.480 176.836 -3.356 RESID 50 (T): CA 59.186 59.186 65.008 -5.822 RESID 50 (T): CB 71.954 71.954 68.501 3.453 RESID 50 (T): H 7.336 7.336 7.965 -0.629 RESID 51 (C): N 115.101 115.101 120.117 -5.016 RESID 51 (C): HA 4.540 4.540 3.882 0.658 RESID 51 (C): C 173.381 173.381 177.315 -3.934 RESID 51 (C): CA 56.305 56.305 62.937 -6.632 RESID 51 (C): CB 30.578 30.578 27.933 2.645 RESID 51 (C): H 8.318 8.318 7.753 0.565 RESID 52 (R): HA 4.566 4.566 4.180 0.386 RESID 52 (R): C 172.494 172.494 178.106 -5.612 RESID 52 (R): CA 56.923 56.923 59.549 -2.626 RESID 52 (R): CB 31.891 31.891 30.729 1.162 RESID 53 (Q): N 115.534 115.534 117.964 -2.430 RESID 53 (Q): HA 4.719 4.719 4.014 0.705 RESID 53 (Q): CA 54.637 54.637 58.358 -3.721 RESID 53 (Q): CB 30.904 30.904 28.125 2.779 RESID 53 (Q): H 7.649 7.649 7.570 0.079 RESID 54 (K): N 127.065 127.065 115.826 11.239 RESID 54 (K): HA 3.771 3.771 4.044 -0.273 RESID 54 (K): C 176.035 176.035 178.589 -2.554 RESID 54 (K): CA 59.833 59.833 58.437 1.396 RESID 54 (K): CB 32.087 32.087 32.045 0.042 RESID 54 (K): H 9.132 9.132 7.194 1.938 RESID 55 (A): N 120.230 120.230 121.006 -0.776 RESID 55 (A): HA 4.135 4.135 4.335 -0.200 RESID 55 (A): C 176.728 176.728 179.089 -2.361 RESID 55 (A): CA 55.456 55.456 53.014 2.442 RESID 55 (A): CB 18.224 18.224 18.410 -0.186 RESID 55 (A): H 9.016 9.016 7.380 1.636 RESID 56 (S): N 112.225 112.225 115.707 -3.482 RESID 56 (S): HA 4.509 4.509 4.276 0.233 RESID 56 (S): C 178.309 178.309 175.508 2.801 RESID 56 (S): CA 61.172 61.172 60.710 0.462 RESID 56 (S): CB 62.925 62.925 63.181 -0.257 RESID 56 (S): H 7.097 7.097 7.716 -0.619 RESID 57 (L): N 126.317 126.317 119.654 6.663 RESID 57 (L): HA 4.327 4.327 4.147 0.180 RESID 57 (L): C 180.642 180.642 178.250 2.392 RESID 57 (L): CA 58.038 58.038 57.205 0.833 RESID 57 (L): CB 41.443 41.443 41.861 -0.418 RESID 57 (L): H 7.667 7.667 7.614 0.053 RESID 58 (N): N 118.325 118.325 116.149 2.176 RESID 58 (N): HA 4.364 4.364 5.001 -0.637 RESID 58 (N): C 176.770 176.770 175.696 1.074 RESID 58 (N): CA 56.457 56.457 52.025 4.432 RESID 58 (N): CB 37.852 37.852 37.526 0.326 RESID 58 (N): H 8.533 8.533 8.010 0.523 RESID 59 (W): N 119.802 119.802 122.793 -2.991 RESID 59 (W): HA 4.349 4.349 4.739 -0.390 RESID 59 (W): C 178.160 178.160 177.405 0.755 RESID 59 (W): CA 60.432 60.432 58.884 1.548 RESID 59 (W): CB 29.304 29.304 29.640 -0.336 RESID 59 (W): H 7.914 7.914 7.681 0.233 RESID 60 (H): N 119.175 119.175 120.524 -1.349 RESID 60 (H): HA 3.675 3.675 4.369 -0.694 RESID 60 (H): C 174.721 174.721 174.892 -0.171 RESID 60 (H): CA 60.038 60.038 55.777 4.261 RESID 60 (H): CB 28.143 28.143 29.787 -1.644 RESID 60 (H): H 8.131 8.131 8.344 -0.213 RESID 61 (M): N 114.602 114.602 117.254 -2.652 RESID 61 (M): HA 4.127 4.127 4.000 0.127 RESID 61 (M): C 178.337 178.337 177.004 1.333 RESID 61 (M): CA 57.177 57.177 55.486 1.691 RESID 61 (M): CB 30.085 30.085 31.925 -1.840 RESID 61 (M): H 8.448 8.448 7.735 0.713 RESID 62 (K): N 118.858 118.858 117.455 1.403 RESID 62 (K): HA 3.998 3.998 3.325 0.673 RESID 62 (K): C 176.716 176.716 176.034 0.682 RESID 62 (K): CA 58.512 58.512 58.563 -0.051 RESID 62 (K): CB 31.694 31.694 31.436 0.258 RESID 62 (K): H 7.285 7.285 7.452 -0.167 RESID 63 (K): N 117.683 117.683 115.956 1.727 RESID 63 (K): HA 3.793 3.793 4.551 -0.758 RESID 63 (K): C 179.150 179.150 174.772 4.378 RESID 63 (K): CA 57.827 57.827 54.539 3.288 RESID 63 (K): CB 31.272 31.272 37.210 -5.938 RESID 63 (K): H 7.516 7.516 7.554 -0.038 RESID 64 (H): N 115.200 115.200 119.515 -4.315 RESID 64 (H): HA 4.708 4.708 4.878 -0.170 RESID 64 (H): C 178.727 178.727 173.425 5.302 RESID 64 (H): CA 55.628 55.628 54.958 0.670 RESID 64 (H): CB 28.782 28.782 31.934 -3.152 RESID 64 (H): H 7.155 7.155 8.540 -1.385 RESID 65 (D): N 120.441 120.441 124.455 -4.014 RESID 65 (D): HA 4.503 4.503 4.922 -0.419 RESID 65 (D): C 177.648 177.648 177.429 0.219 RESID 65 (D): CA 55.296 55.296 53.001 2.295 RESID 65 (D): CB 41.122 41.122 42.822 -1.700 RESID 65 (D): H 7.653 7.653 9.059 -1.406 RESID 66 (A): N 123.184 123.184 129.910 -6.726 RESID 66 (A): HA 4.141 4.141 4.131 0.010 RESID 66 (A): C 175.172 175.172 179.065 -3.893 RESID 66 (A): CA 53.693 53.693 55.192 -1.499 RESID 66 (A): CB 19.049 19.049 19.201 -0.152 RESID 66 (A): H 8.088 8.088 8.644 -0.556 RESID 67 (D): N 117.608 117.608 119.460 -1.852 RESID 67 (D): HA 4.175 4.175 4.465 -0.290 RESID 67 (D): C 176.687 176.687 176.326 0.361 RESID 67 (D): CA 54.842 54.842 55.143 -0.301 RESID 67 (D): CB 40.957 40.957 41.220 -0.263 RESID 67 (D): H 7.999 7.999 8.304 -0.305 RESID 68 (S): N 114.794 114.794 112.775 2.019 RESID 68 (S): HA 4.145 4.145 4.796 -0.651 RESID 68 (S): C 178.056 178.056 174.463 3.593 RESID 68 (S): CA 59.397 59.397 56.339 3.058 RESID 68 (S): CB 63.682 63.682 65.230 -1.548 RESID 68 (S): H 7.797 7.797 7.799 -0.002 RESID 69 (F): N 120.277 120.277 121.724 -1.447 RESID 69 (F): HA 4.474 4.474 4.559 -0.085 RESID 69 (F): C 176.959 176.959 174.787 2.172 RESID 69 (F): CA 58.048 58.048 57.824 0.224 RESID 69 (F): H 7.850 7.850 8.477 -0.627 RESID 70 (Y): N 121.023 121.023 121.177 -0.154 RESID 70 (Y): HA 4.494 4.494 3.915 0.579 RESID 70 (Y): C 174.330 174.330 174.910 -0.580 RESID 70 (Y): CA 56.491 56.491 57.289 -0.798 RESID 70 (Y): CB 37.727 37.727 39.295 -1.568 RESID 70 (Y): H 7.818 7.818 8.113 -0.295 RESID 71 (Q): N 119.046 119.046 117.911 1.135 RESID 71 (Q): HA 4.085 4.085 3.811 0.274 RESID 71 (Q): C 175.830 175.830 173.706 2.124 RESID 71 (Q): CA 56.485 56.485 56.226 0.259 RESID 71 (Q): CB 30.291 30.291 26.233 4.058 RESID 71 (Q): H 8.352 8.352 8.083 0.269 RESID 72 (F): N 117.779 117.779 117.337 0.442 RESID 72 (F): HA 4.850 4.850 4.608 0.242 RESID 72 (F): C 176.323 176.323 176.033 0.290 RESID 72 (F): CA 57.157 57.157 56.035 1.122 RESID 72 (F): CB 41.106 41.106 41.916 -0.810 RESID 72 (F): H 7.901 7.901 7.765 0.136 RESID 73 (S): N 114.707 114.707 117.084 -2.377 RESID 73 (S): HA 5.469 5.469 4.242 1.227 RESID 73 (S): C 175.151 175.151 174.031 1.120 RESID 73 (S): CA 57.026 57.026 59.708 -2.682 RESID 73 (S): CB 65.963 65.963 63.333 2.630 RESID 73 (S): H 8.744 8.744 8.783 -0.039 RESID 74 (C): N 124.143 124.143 116.055 8.088 RESID 74 (C): HA 4.391 4.391 4.765 -0.374 RESID 74 (C): C 174.848 174.848 174.726 0.122 RESID 74 (C): CA 59.743 59.743 57.562 2.181 RESID 74 (C): CB 30.581 30.581 29.982 0.599 RESID 74 (C): H 9.154 9.154 7.697 1.457 RESID 75 (N): HA 4.501 4.501 4.097 0.404 RESID 75 (N): C 173.664 173.664 176.877 -3.213 RESID 75 (N): CA 55.316 55.316 55.959 -0.643 RESID 75 (N): CB 36.774 36.774 38.041 -1.267 RESID 76 (I): N 123.143 123.143 118.989 4.154 RESID 76 (I): HA 3.908 3.908 3.897 0.011 RESID 76 (I): CA 63.223 63.223 64.456 -1.233 RESID 76 (I): CB 38.269 38.269 37.687 0.582 RESID 76 (I): H 8.921 8.921 8.140 0.781 RESID 77 (C): N 116.298 116.298 117.841 -1.543 RESID 77 (C): HA 5.159 5.159 4.086 1.073 RESID 77 (C): C 174.401 174.401 176.649 -2.248 RESID 77 (C): CA 58.394 58.394 61.033 -2.639 RESID 77 (C): CB 32.743 32.743 27.318 5.425 RESID 77 (C): H 8.243 8.243 7.413 0.830 RESID 78 (G): N 113.607 113.607 110.699 2.908 RESID 78 (G): C 176.862 176.862 176.329 0.533 RESID 78 (G): CA 46.321 46.321 48.498 -2.177 RESID 78 (G): H 8.060 8.060 7.270 0.790 RESID 79 (K): N 123.134 123.134 119.837 3.297 RESID 79 (K): HA 3.950 3.950 3.752 0.198 RESID 79 (K): C 176.484 176.484 178.010 -1.526 RESID 79 (K): CA 58.342 58.342 60.387 -2.045 RESID 79 (K): CB 33.770 33.770 31.574 2.196 RESID 79 (K): H 7.977 7.977 7.861 0.116 RESID 80 (K): N 121.440 121.440 118.959 2.481 RESID 80 (K): HA 4.884 4.884 4.012 0.872 RESID 80 (K): C 173.961 173.961 178.229 -4.268 RESID 80 (K): CA 55.524 55.524 59.170 -3.646 RESID 80 (K): CB 35.024 35.024 31.583 3.441 RESID 80 (K): H 7.918 7.918 7.422 0.496 RESID 81 (F): N 116.724 116.724 120.059 -3.335 RESID 81 (F): HA 4.598 4.598 4.328 0.270 RESID 81 (F): C 174.541 174.541 177.951 -3.410 RESID 81 (F): CA 57.359 57.359 61.738 -4.379 RESID 81 (F): CB 44.738 44.738 39.374 5.364 RESID 81 (F): H 8.725 8.725 7.692 1.033 RESID 82 (E): N 120.474 120.474 119.897 0.577 RESID 82 (E): HA 4.155 4.155 4.305 -0.150 RESID 82 (E): C 175.832 175.832 178.866 -3.034 RESID 82 (E): CA 57.900 57.900 59.172 -1.272 RESID 82 (E): CB 30.829 30.829 29.455 1.374 RESID 82 (E): H 8.775 8.775 8.570 0.205 RESID 83 (K): N 114.607 114.607 117.034 -2.427 RESID 83 (K): HA 4.607 4.607 4.161 0.446 RESID 83 (K): C 174.585 174.585 177.202 -2.617 RESID 83 (K): CA 54.369 54.369 58.819 -4.450 RESID 83 (K): CB 35.540 35.540 32.139 3.401 RESID 83 (K): H 7.547 7.547 7.900 -0.353 RESID 84 (K): N 124.921 124.921 116.577 8.344 RESID 84 (K): HA 3.073 3.073 4.379 -1.306 RESID 84 (K): C 176.545 176.545 178.029 -1.484 RESID 84 (K): CA 59.680 59.680 57.260 2.420 RESID 84 (K): CB 31.920 31.920 32.781 -0.861 RESID 84 (K): H 8.162 8.162 7.304 0.858 RESID 85 (D): N 116.468 116.468 118.228 -1.760 RESID 85 (D): HA 4.192 4.192 4.430 -0.238 RESID 85 (D): C 176.385 176.385 175.521 0.864 RESID 85 (D): CA 56.789 56.789 55.144 1.645 RESID 85 (D): CB 39.780 39.780 41.287 -1.507 RESID 85 (D): H 8.682 8.682 8.054 0.628 RESID 86 (S): N 114.601 114.601 116.384 -1.783 RESID 86 (S): HA 4.183 4.183 4.834 -0.651 RESID 86 (S): C 179.169 179.169 172.328 6.841 RESID 86 (S): CA 60.939 60.939 55.108 5.831 RESID 86 (S): CB 62.823 62.823 64.517 -1.694 RESID 86 (S): H 7.200 7.200 7.721 -0.521 RESID 87 (V): HA 2.698 2.698 4.317 -1.619 RESID 87 (V): C 178.806 178.806 174.842 3.964 RESID 87 (V): CA 66.028 66.028 62.193 3.835 RESID 87 (V): CB 31.461 31.461 30.390 1.071 RESID 88 (V): N 120.424 120.424 122.277 -1.853 RESID 88 (V): HA 3.485 3.485 4.379 -0.894 RESID 88 (V): C 176.208 176.208 174.457 1.751 RESID 88 (V): CA 66.735 66.735 61.551 5.184 RESID 88 (V): CB 31.948 31.948 34.049 -2.101 RESID 88 (V): H 7.190 7.190 7.709 -0.519 N HA C CA CB H RESID 11 (M): -2.313 -0.315 ----- 0.417 -1.491 -0.192 RESID 12 (R): -0.559 -0.027 ----- -1.367 0.518 -0.354 RESID 13 (D): 1.721 -0.004 1.866 0.446 0.030 0.301 RESID 14 (Y): 1.734 -0.227 -1.626 -0.288 -4.181 0.384 RESID 15 (I): 1.943 0.577 -0.793 -4.250 1.360 -0.050 RESID 16 (C): 13.911 -0.290 -0.227 3.876 -0.854 1.482 RESID 17 (E): 10.075 0.472 -2.266 -0.592 -1.144 2.353 RESID 18 (Y): 0.201 -0.047 -1.348 -0.224 -0.778 0.590 RESID 19 (C): -2.954 0.817 -1.076 -2.993 4.857 -0.092 RESID 20 (A): -0.063 0.787 -1.292 -0.013 -1.654 -0.041 RESID 21 (R): 2.047 0.001 -3.298 -0.806 2.431 0.066 RESID 22 (A): 3.475 1.219 -3.485 -4.955 3.040 0.533 RESID 23 (F): -1.436 0.365 -4.467 -4.193 4.267 1.562 RESID 24 (K): 0.777 0.332 -1.242 -1.974 1.255 0.797 RESID 25 (S): -4.830 0.280 0.459 -5.285 2.768 -0.100 RESID 26 (S): 6.249 ----- -1.053 0.595 0.209 1.024 RESID 27 (H): ----- -0.329 -3.096 1.084 0.681 ----- RESID 28 (N): 1.062 -0.334 ----- 0.233 -1.437 0.174 RESID 29 (L): -0.385 -0.683 -0.232 2.717 ----- -1.309 RESID 30 (A): -2.408 -0.358 1.337 3.619 0.624 -0.211 RESID 31 (V): -3.776 -0.794 3.262 5.696 1.778 -0.016 RESID 32 (H): ----- -0.270 6.274 3.742 -1.706 ----- RESID 33 (R): -4.170 -0.636 2.642 3.505 1.127 0.511 RESID 34 (M): -5.737 -0.832 0.932 4.178 -3.477 -0.969 RESID 35 (I): -12.383 -0.233 2.541 1.637 -0.206 -0.998 RESID 36 (H): -10.352 -0.215 4.698 -0.287 -1.770 -1.440 RESID 37 (T): -6.609 -0.219 3.045 0.127 -2.074 -0.022 RESID 38 (G): 0.052 ----- 0.553 2.479 ----- 0.681 RESID 39 (E): -3.975 -0.051 0.109 -0.782 ----- -0.597 RESID 40 (K): -3.316 -0.010 0.190 -1.168 -3.135 0.747 RESID 41 (P): ----- -0.697 0.091 0.648 -0.132 ----- RESID 42 (L): -4.623 -0.135 ----- 1.626 -2.772 -0.241 RESID 43 (Q): -1.463 1.136 0.718 -3.859 4.157 -0.338 RESID 44 (C): 10.522 -0.153 0.977 1.651 2.053 1.526 RESID 45 (E): 5.360 0.188 -3.262 -0.910 0.221 0.484 RESID 46 (I): 2.917 -0.230 -1.023 -0.781 1.315 0.432 RESID 47 (C): -0.821 0.887 -0.886 -4.006 6.009 0.714 RESID 48 (G): 2.580 ----- 0.327 -1.646 ----- 0.533 RESID 49 (F): 4.357 0.063 -1.819 -1.926 2.652 -0.193 RESID 50 (T): 5.660 0.889 -3.356 -5.822 3.453 -0.629 RESID 51 (C): -5.016 0.658 -3.934 -6.632 2.645 0.565 RESID 52 (R): ----- 0.386 -5.612 -2.626 1.162 ----- RESID 53 (Q): -2.430 0.705 ----- -3.721 2.779 0.079 RESID 54 (K): 11.239 -0.273 -2.554 1.396 0.042 1.938 RESID 55 (A): -0.776 -0.200 -2.361 2.442 -0.186 1.636 RESID 56 (S): -3.482 0.233 2.801 0.462 -0.257 -0.619 RESID 57 (L): 6.663 0.180 2.392 0.833 -0.418 0.053 RESID 58 (N): 2.176 -0.637 1.074 4.432 0.326 0.523 RESID 59 (W): -2.991 -0.390 0.755 1.548 -0.336 0.233 RESID 60 (H): -1.349 -0.694 -0.171 4.261 -1.644 -0.213 RESID 61 (M): -2.652 0.127 1.333 1.691 -1.840 0.713 RESID 62 (K): 1.403 0.673 0.682 -0.051 0.258 -0.167 RESID 63 (K): 1.727 -0.758 4.378 3.288 -5.938 -0.038 RESID 64 (H): -4.315 -0.170 5.302 0.670 -3.152 -1.385 RESID 65 (D): -4.014 -0.419 0.219 2.295 -1.700 -1.406 RESID 66 (A): -6.726 0.010 -3.893 -1.499 -0.152 -0.556 RESID 67 (D): -1.852 -0.290 0.361 -0.301 -0.263 -0.305 RESID 68 (S): 2.019 -0.651 3.593 3.058 -1.548 -0.002 RESID 69 (F): -1.447 -0.085 2.172 0.224 ----- -0.627 RESID 70 (Y): -0.154 0.579 -0.580 -0.798 -1.568 -0.295 RESID 71 (Q): 1.135 0.274 2.124 0.259 4.058 0.269 RESID 72 (F): 0.442 0.242 0.290 1.122 -0.810 0.136 RESID 73 (S): -2.377 1.227 1.120 -2.682 2.630 -0.039 RESID 74 (C): 8.088 -0.374 0.122 2.181 0.599 1.457 RESID 75 (N): ----- 0.404 -3.213 -0.643 -1.267 ----- RESID 76 (I): 4.154 0.011 ----- -1.233 0.582 0.781 RESID 77 (C): -1.543 1.073 -2.248 -2.639 5.425 0.830 RESID 78 (G): 2.908 ----- 0.533 -2.177 ----- 0.790 RESID 79 (K): 3.297 0.198 -1.526 -2.045 2.196 0.116 RESID 80 (K): 2.481 0.872 -4.268 -3.646 3.441 0.496 RESID 81 (F): -3.335 0.270 -3.410 -4.379 5.364 1.033 RESID 82 (E): 0.577 -0.150 -3.034 -1.272 1.374 0.205 RESID 83 (K): -2.427 0.446 -2.617 -4.450 3.401 -0.353 RESID 84 (K): 8.344 -1.306 -1.484 2.420 -0.861 0.858 RESID 85 (D): -1.760 -0.238 0.864 1.645 -1.507 0.628 RESID 86 (S): -1.783 -0.651 6.841 5.831 -1.694 -0.521 RESID 87 (V): ----- -1.619 3.964 3.835 1.071 ----- RESID 88 (V): -1.853 -0.894 1.751 5.184 -2.101 -0.519 DATA CS_STAT_INFO N RMS: 4.683 ppm Count: 72 Average Difference: -0.095 +/- 4.715 ppm DATA CS_STAT_INFO HA RMS: 0.558 ppm Count: 81 Average Difference: 0.010 +/- 0.562 ppm DATA CS_STAT_INFO C RMS: 2.619 ppm Count: 72 Average Difference: 0.056 +/- 2.637 ppm DATA CS_STAT_INFO CA RMS: 2.812 ppm Count: 79 Average Difference: -0.002 +/- 2.830 ppm DATA CS_STAT_INFO CB RMS: 2.411 ppm Count: 73 Average Difference: -0.359 +/- 2.401 ppm DATA CS_STAT_INFO HN RMS: 0.787 ppm Count: 72 Average Difference: -0.186 +/- 0.770 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.846 -0.226 RESID 10 (H): CA 56.302 56.302 54.416 1.886 RESID 10 (H): CB 30.312 30.312 31.508 -1.196 RESID 11 (M): N 121.464 121.464 124.079 -2.615 RESID 11 (M): HA 4.387 4.387 4.786 -0.399 RESID 11 (M): CA 55.835 55.835 55.322 0.513 RESID 11 (M): CB 32.794 32.794 34.865 -2.071 RESID 11 (M): H 8.178 8.178 8.095 0.083 RESID 12 (R): N 121.614 121.614 122.465 -0.851 RESID 12 (R): HA 4.244 4.244 4.276 -0.032 RESID 12 (R): CA 55.802 55.802 57.812 -2.010 RESID 12 (R): CB 31.110 31.110 30.506 0.604 RESID 12 (R): H 8.209 8.209 8.555 -0.346 RESID 13 (D): N 119.634 119.634 118.427 1.207 RESID 13 (D): HA 4.667 4.667 4.689 -0.022 RESID 13 (D): C 175.723 175.723 173.965 1.758 RESID 13 (D): CA 54.112 54.112 53.613 0.499 RESID 13 (D): CB 42.459 42.459 42.262 0.197 RESID 13 (D): H 7.858 7.858 7.695 0.163 RESID 14 (Y): N 120.932 120.932 118.291 2.641 RESID 14 (Y): HA 4.534 4.534 4.807 -0.273 RESID 14 (Y): C 174.767 174.767 175.361 -0.594 RESID 14 (Y): CA 57.521 57.521 57.340 0.181 RESID 14 (Y): CB 38.608 38.608 42.792 -4.184 RESID 14 (Y): H 8.676 8.676 8.271 0.405 RESID 15 (I): N 124.585 124.585 120.491 4.094 RESID 15 (I): HA 4.714 4.714 4.709 0.005 RESID 15 (I): C 175.178 175.178 174.711 0.467 RESID 15 (I): CA 59.647 59.647 60.469 -0.822 RESID 15 (I): CB 39.969 39.969 38.817 1.152 RESID 15 (I): H 8.479 8.479 8.537 -0.058 RESID 16 (C): N 129.411 129.411 118.235 11.176 RESID 16 (C): HA 4.334 4.334 4.642 -0.308 RESID 16 (C): C 174.675 174.675 174.306 0.369 RESID 16 (C): CA 61.303 61.303 58.076 3.227 RESID 16 (C): CB 30.233 30.233 30.622 -0.389 RESID 16 (C): H 9.141 9.141 7.968 1.173 RESID 17 (E): N 133.830 133.830 126.309 7.521 RESID 17 (E): HA 4.200 4.200 3.118 1.082 RESID 17 (E): C 175.826 175.826 178.003 -2.177 RESID 17 (E): CA 58.616 58.616 59.512 -0.896 RESID 17 (E): CB 28.133 28.133 29.307 -1.174 RESID 17 (E): H 10.744 10.744 8.798 1.946 RESID 18 (Y): N 121.850 121.850 120.709 1.141 RESID 18 (Y): HA 4.316 4.316 4.361 -0.045 RESID 18 (Y): C 176.782 176.782 177.853 -1.071 RESID 18 (Y): CA 60.371 60.371 61.291 -0.920 RESID 18 (Y): CB 37.374 37.374 38.309 -0.935 RESID 18 (Y): H 9.190 9.190 8.207 0.983 RESID 19 (C): N 116.138 116.138 118.580 -2.442 RESID 19 (C): HA 5.111 5.111 4.285 0.826 RESID 19 (C): C 176.019 176.019 176.811 -0.792 RESID 19 (C): CA 58.721 58.721 61.638 -2.917 RESID 19 (C): CB 32.573 32.573 27.224 5.349 RESID 19 (C): H 7.999 7.999 8.272 -0.273 RESID 20 (A): N 122.058 122.058 122.785 -0.727 RESID 20 (A): HA 4.140 4.140 3.530 0.610 RESID 20 (A): C 177.014 177.014 178.292 -1.278 RESID 20 (A): CA 54.584 54.584 55.278 -0.694 RESID 20 (A): CB 17.127 17.127 18.539 -1.412 RESID 20 (A): H 8.067 8.067 7.353 0.714 RESID 21 (R): N 121.286 121.286 118.878 2.408 RESID 21 (R): HA 4.003 4.003 4.042 -0.039 RESID 21 (R): C 175.133 175.133 178.647 -3.514 RESID 21 (R): CA 58.236 58.236 59.156 -0.919 RESID 21 (R): CB 31.677 31.677 29.436 2.241 RESID 21 (R): H 7.947 7.947 7.854 0.093 RESID 22 (A): N 123.966 123.966 120.458 3.508 RESID 22 (A): HA 5.008 5.008 3.906 1.102 RESID 22 (A): C 175.750 175.750 179.314 -3.564 RESID 22 (A): CA 50.811 50.811 55.919 -5.108 RESID 22 (A): CB 21.928 21.928 18.337 3.591 RESID 22 (A): H 7.968 7.968 7.862 0.106 RESID 23 (F): N 118.728 118.728 120.312 -1.584 RESID 23 (F): HA 4.678 4.678 4.070 0.608 RESID 23 (F): C 173.852 173.852 177.669 -3.817 RESID 23 (F): CA 57.367 57.367 61.528 -4.160 RESID 23 (F): CB 43.458 43.458 39.280 4.178 RESID 23 (F): H 9.004 9.004 7.661 1.343 RESID 24 (K): N 119.176 119.176 116.779 2.397 RESID 24 (K): HA 4.709 4.709 4.233 0.476 RESID 24 (K): C 176.934 176.934 178.891 -1.957 RESID 24 (K): CA 56.482 56.482 58.796 -2.314 RESID 24 (K): CB 33.111 33.111 32.130 0.981 RESID 24 (K): H 9.211 9.211 8.364 0.847 RESID 25 (S): N 110.950 110.950 116.486 -5.536 RESID 25 (S): HA 4.566 4.566 4.341 0.225 RESID 25 (S): C 175.671 175.671 175.325 0.346 RESID 25 (S): CA 55.683 55.683 58.914 -3.231 RESID 25 (S): CB 66.490 66.490 62.642 3.848 RESID 25 (S): H 7.474 7.474 7.368 0.106 RESID 26 (S): N 119.411 119.411 112.795 6.616 RESID 26 (S): C 176.269 176.269 175.722 0.547 RESID 26 (S): CA 60.616 60.616 60.102 0.513 RESID 26 (S): CB 61.758 61.758 61.186 0.572 RESID 26 (S): H 8.487 8.487 7.432 1.055 RESID 27 (H): HA 4.258 4.258 4.416 -0.158 RESID 27 (H): C 173.658 173.658 176.309 -2.651 RESID 27 (H): CA 59.581 59.581 56.822 2.759 RESID 27 (H): CB 29.913 29.913 29.336 0.577 RESID 28 (N): N 117.126 117.126 116.566 0.560 RESID 28 (N): HA 4.216 4.216 4.616 -0.400 RESID 28 (N): CA 55.547 55.547 53.621 1.926 RESID 28 (N): CB 37.634 37.634 36.823 0.811 RESID 28 (N): H 7.681 7.681 7.700 -0.019 RESID 29 (L): N 121.121 121.121 124.285 -3.164 RESID 29 (L): HA 3.177 3.177 4.079 -0.902 RESID 29 (L): C 176.205 176.205 176.738 -0.533 RESID 29 (L): CA 57.893 57.893 54.712 3.181 RESID 29 (L): H 7.300 7.300 8.013 -0.713 RESID 30 (A): N 122.058 122.058 123.340 -1.282 RESID 30 (A): HA 3.917 3.917 4.070 -0.153 RESID 30 (A): C 178.363 178.363 177.732 0.631 RESID 30 (A): CA 55.487 55.487 53.502 1.986 RESID 30 (A): CB 17.947 17.947 19.404 -1.457 RESID 30 (A): H 7.987 7.987 8.273 -0.286 RESID 31 (V): N 116.442 116.442 117.478 -1.036 RESID 31 (V): HA 3.556 3.556 4.534 -0.978 RESID 31 (V): C 176.352 176.352 174.699 1.653 RESID 31 (V): CA 65.936 65.936 59.230 6.706 RESID 31 (V): CB 32.281 32.281 31.590 0.691 RESID 31 (V): H 7.636 7.636 7.663 -0.027 RESID 32 (H): HA 4.125 4.125 4.451 -0.326 RESID 32 (H): C 180.696 180.696 174.753 5.943 RESID 32 (H): CA 59.377 59.377 57.488 1.889 RESID 32 (H): CB 28.332 28.332 30.129 -1.797 RESID 33 (R): N 115.795 115.795 115.717 0.078 RESID 33 (R): HA 3.658 3.658 4.669 -1.011 RESID 33 (R): C 178.735 178.735 173.812 4.923 RESID 33 (R): CA 60.012 60.012 56.061 3.951 RESID 33 (R): CB 31.144 31.144 34.347 -3.203 RESID 33 (R): H 8.633 8.633 7.614 1.019 RESID 34 (M): N 115.672 115.672 121.131 -5.459 RESID 34 (M): HA 4.211 4.211 5.077 -0.866 RESID 34 (M): C 176.427 176.427 175.338 1.089 RESID 34 (M): CA 57.866 57.866 54.334 3.532 RESID 34 (M): CB 32.221 32.221 35.725 -3.504 RESID 34 (M): H 7.057 7.057 8.529 -1.472 RESID 35 (I): N 116.381 116.381 128.686 -12.305 RESID 35 (I): HA 3.904 3.904 4.216 -0.312 RESID 35 (I): C 177.504 177.504 174.755 2.749 RESID 35 (I): CA 63.402 63.402 62.408 0.994 RESID 35 (I): CB 37.724 37.724 38.132 -0.408 RESID 35 (I): H 7.811 7.811 9.007 -1.196 RESID 36 (H): N 117.423 117.423 128.034 -10.611 RESID 36 (H): HA 4.481 4.481 4.847 -0.366 RESID 36 (H): C 178.413 178.413 173.485 4.928 RESID 36 (H): CA 55.260 55.260 55.463 -0.203 RESID 36 (H): CB 28.066 28.066 29.526 -1.460 RESID 36 (H): H 7.247 7.247 8.846 -1.599 RESID 37 (T): N 110.804 110.804 118.064 -7.260 RESID 37 (T): HA 4.160 4.160 4.419 -0.259 RESID 37 (T): C 177.179 177.179 174.160 3.019 RESID 37 (T): CA 62.791 62.791 62.841 -0.050 RESID 37 (T): CB 69.712 69.712 70.932 -1.220 RESID 37 (T): H 7.553 7.553 8.066 -0.513 RESID 38 (G): N 110.842 110.842 109.781 1.061 RESID 38 (G): C 175.821 175.821 175.498 0.323 RESID 38 (G): CA 45.403 45.403 42.978 2.425 RESID 38 (G): H 8.195 8.195 7.727 0.468 RESID 39 (E): N 120.441 120.441 124.270 -3.829 RESID 39 (E): HA 4.238 4.238 4.427 -0.189 RESID 39 (E): C 175.390 175.390 174.787 0.603 RESID 39 (E): CA 56.572 56.572 57.996 -1.424 RESID 39 (E): H 7.953 7.953 8.758 -0.805 RESID 40 (K): N 123.624 123.624 127.733 -4.109 RESID 40 (K): HA 4.534 4.534 4.559 -0.024 RESID 40 (K): C 174.124 174.124 174.172 -0.048 RESID 40 (K): CA 54.236 54.236 54.740 -0.505 RESID 40 (K): CB 32.769 32.769 35.761 -2.992 RESID 40 (K): H 8.321 8.321 7.949 0.372 RESID 41 (P): HA 4.404 4.404 5.031 -0.627 RESID 41 (P): C 176.103 176.103 175.747 0.356 RESID 41 (P): CA 63.174 63.174 62.096 1.078 RESID 41 (P): CB 32.306 32.306 32.912 -0.606 RESID 42 (L): N 122.177 122.177 126.565 -4.388 RESID 42 (L): HA 4.381 4.381 4.443 -0.062 RESID 42 (L): CA 54.626 54.626 53.235 1.391 RESID 42 (L): CB 42.719 42.719 44.895 -2.176 RESID 42 (L): H 8.293 8.293 8.191 0.102 RESID 43 (Q): N 119.188 119.188 121.430 -2.242 RESID 43 (Q): HA 5.181 5.181 4.221 0.961 RESID 43 (Q): C 176.325 176.325 175.286 1.039 RESID 43 (Q): CA 53.898 53.898 56.363 -2.465 RESID 43 (Q): CB 32.969 32.969 28.784 4.185 RESID 43 (Q): H 8.180 8.180 8.603 -0.423 RESID 44 (C): N 127.346 127.346 119.652 7.694 RESID 44 (C): HA 4.453 4.453 4.617 -0.164 RESID 44 (C): C 175.677 175.677 175.204 0.473 RESID 44 (C): CA 59.437 59.437 58.413 1.024 RESID 44 (C): CB 30.721 30.721 28.235 2.486 RESID 44 (C): H 9.299 9.299 7.402 1.897 RESID 45 (E): N 131.846 131.846 125.180 6.666 RESID 45 (E): HA 4.178 4.178 4.032 0.146 RESID 45 (E): C 174.655 174.655 178.288 -3.633 RESID 45 (E): CA 58.342 58.342 60.183 -1.841 RESID 45 (E): CB 29.819 29.819 29.564 0.255 RESID 45 (E): H 9.602 9.602 8.822 0.780 RESID 46 (I): N 121.898 121.898 118.446 3.452 RESID 46 (I): HA 3.840 3.840 4.076 -0.236 RESID 46 (I): C 177.404 177.404 177.216 0.188 RESID 46 (I): CA 63.494 63.494 63.598 -0.104 RESID 46 (I): CB 38.461 38.461 36.761 1.700 RESID 46 (I): H 8.973 8.973 8.659 0.314 RESID 47 (C): N 117.274 117.274 117.721 -0.447 RESID 47 (C): HA 5.231 5.231 4.389 0.842 RESID 47 (C): C 176.087 176.087 176.891 -0.804 RESID 47 (C): CA 58.455 58.455 61.756 -3.301 RESID 47 (C): CB 33.590 33.590 27.980 5.610 RESID 47 (C): H 8.432 8.432 7.580 0.852 RESID 48 (G): N 112.655 112.655 110.090 2.565 RESID 48 (G): C 177.177 177.177 176.842 0.335 RESID 48 (G): CA 46.253 46.253 48.278 -2.025 RESID 48 (G): H 8.016 8.016 7.951 0.065 RESID 49 (F): N 125.000 125.000 119.954 5.046 RESID 49 (F): HA 4.272 4.272 4.286 -0.014 RESID 49 (F): C 176.313 176.313 177.790 -1.477 RESID 49 (F): CA 59.750 59.750 62.136 -2.386 RESID 49 (F): CB 41.278 41.278 38.805 2.473 RESID 49 (F): H 8.333 8.333 8.192 0.141 RESID 50 (T): N 118.297 118.297 112.710 5.587 RESID 50 (T): HA 5.150 5.150 4.250 0.900 RESID 50 (T): C 173.480 173.480 176.767 -3.287 RESID 50 (T): CA 59.186 59.186 65.329 -6.143 RESID 50 (T): CB 71.954 71.954 68.605 3.349 RESID 50 (T): H 7.336 7.336 7.774 -0.438 RESID 51 (C): N 115.101 115.101 120.579 -5.478 RESID 51 (C): HA 4.540 4.540 3.859 0.681 RESID 51 (C): C 173.381 173.381 177.308 -3.927 RESID 51 (C): CA 56.305 56.305 63.244 -6.939 RESID 51 (C): CB 30.578 30.578 28.097 2.481 RESID 51 (C): H 8.318 8.318 8.464 -0.146 RESID 52 (R): HA 4.566 4.566 4.380 0.186 RESID 52 (R): C 172.494 172.494 177.740 -5.246 RESID 52 (R): CA 56.923 56.923 59.839 -2.916 RESID 52 (R): CB 31.891 31.891 30.541 1.350 RESID 53 (Q): N 115.534 115.534 119.521 -3.987 RESID 53 (Q): HA 4.719 4.719 3.923 0.796 RESID 53 (Q): CA 54.637 54.637 58.791 -4.154 RESID 53 (Q): CB 30.904 30.904 28.082 2.822 RESID 53 (Q): H 7.649 7.649 7.721 -0.072 RESID 54 (K): N 127.065 127.065 118.853 8.212 RESID 54 (K): HA 3.771 3.771 3.724 0.047 RESID 54 (K): C 176.035 176.035 179.074 -3.039 RESID 54 (K): CA 59.833 59.833 59.111 0.722 RESID 54 (K): CB 32.087 32.087 31.985 0.102 RESID 54 (K): H 9.132 9.132 7.607 1.525 RESID 55 (A): N 120.230 120.230 120.353 -0.123 RESID 55 (A): HA 4.135 4.135 4.124 0.011 RESID 55 (A): C 176.728 176.728 180.252 -3.524 RESID 55 (A): CA 55.456 55.456 54.968 0.488 RESID 55 (A): CB 18.224 18.224 18.791 -0.567 RESID 55 (A): H 9.016 9.016 7.119 1.897 RESID 56 (S): N 112.225 112.225 114.571 -2.346 RESID 56 (S): HA 4.509 4.509 4.425 0.084 RESID 56 (S): C 178.309 178.309 175.622 2.687 RESID 56 (S): CA 61.172 61.172 59.624 1.548 RESID 56 (S): CB 62.925 62.925 63.012 -0.087 RESID 56 (S): H 7.097 7.097 7.956 -0.859 RESID 57 (L): N 126.317 126.317 119.397 6.920 RESID 57 (L): HA 4.327 4.327 4.209 0.118 RESID 57 (L): C 180.642 180.642 177.479 3.163 RESID 57 (L): CA 58.038 58.038 56.693 1.345 RESID 57 (L): CB 41.443 41.443 42.449 -1.006 RESID 57 (L): H 7.667 7.667 7.836 -0.169 RESID 58 (N): N 118.325 118.325 111.085 7.240 RESID 58 (N): HA 4.364 4.364 4.422 -0.058 RESID 58 (N): C 176.770 176.770 176.415 0.355 RESID 58 (N): CA 56.457 56.457 55.700 0.756 RESID 58 (N): CB 37.852 37.852 36.590 1.262 RESID 58 (N): H 8.533 8.533 8.231 0.302 RESID 59 (W): N 119.802 119.802 122.386 -2.584 RESID 59 (W): HA 4.349 4.349 4.659 -0.310 RESID 59 (W): C 178.160 178.160 177.848 0.312 RESID 59 (W): CA 60.432 60.432 60.014 0.418 RESID 59 (W): CB 29.304 29.304 29.786 -0.482 RESID 59 (W): H 7.914 7.914 7.858 0.056 RESID 60 (H): N 119.175 119.175 118.199 0.976 RESID 60 (H): HA 3.675 3.675 4.456 -0.781 RESID 60 (H): C 174.721 174.721 175.873 -1.152 RESID 60 (H): CA 60.038 60.038 56.815 3.223 RESID 60 (H): CB 28.143 28.143 28.872 -0.729 RESID 60 (H): H 8.131 8.131 8.384 -0.253 RESID 61 (M): N 114.602 114.602 116.136 -1.534 RESID 61 (M): HA 4.127 4.127 4.220 -0.093 RESID 61 (M): C 178.337 178.337 176.733 1.604 RESID 61 (M): CA 57.177 57.177 56.218 0.959 RESID 61 (M): CB 30.085 30.085 32.245 -2.160 RESID 61 (M): H 8.448 8.448 7.891 0.557 RESID 62 (K): N 118.858 118.858 117.324 1.534 RESID 62 (K): HA 3.998 3.998 4.107 -0.109 RESID 62 (K): C 176.716 176.716 175.344 1.372 RESID 62 (K): CA 58.512 58.512 56.170 2.342 RESID 62 (K): CB 31.694 31.694 34.941 -3.248 RESID 62 (K): H 7.285 7.285 7.106 0.179 RESID 63 (K): N 117.683 117.683 118.866 -1.183 RESID 63 (K): HA 3.793 3.793 4.378 -0.585 RESID 63 (K): C 179.150 179.150 174.601 4.549 RESID 63 (K): CA 57.827 57.827 55.602 2.225 RESID 63 (K): CB 31.272 31.272 35.926 -4.654 RESID 63 (K): H 7.516 7.516 8.140 -0.624 RESID 64 (H): N 115.200 115.200 121.273 -6.073 RESID 64 (H): HA 4.708 4.708 4.616 0.092 RESID 64 (H): C 178.727 178.727 173.172 5.555 RESID 64 (H): CA 55.628 55.628 54.810 0.818 RESID 64 (H): CB 28.782 28.782 31.933 -3.151 RESID 64 (H): H 7.155 7.155 8.265 -1.110 RESID 65 (D): N 120.441 120.441 122.037 -1.596 RESID 65 (D): HA 4.503 4.503 4.897 -0.394 RESID 65 (D): C 177.648 177.648 176.738 0.910 RESID 65 (D): CA 55.296 55.296 53.530 1.766 RESID 65 (D): CB 41.122 41.122 41.426 -0.304 RESID 65 (D): H 7.653 7.653 8.292 -0.639 RESID 66 (A): N 123.184 123.184 129.756 -6.572 RESID 66 (A): HA 4.141 4.141 4.101 0.040 RESID 66 (A): C 175.172 175.172 178.478 -3.306 RESID 66 (A): CA 53.693 53.693 54.806 -1.113 RESID 66 (A): CB 19.049 19.049 19.150 -0.101 RESID 66 (A): H 8.088 8.088 8.664 -0.576 RESID 67 (D): N 117.608 117.608 119.981 -2.373 RESID 67 (D): HA 4.175 4.175 4.462 -0.287 RESID 67 (D): C 176.687 176.687 176.512 0.175 RESID 67 (D): CA 54.842 54.842 55.413 -0.571 RESID 67 (D): CB 40.957 40.957 41.250 -0.293 RESID 67 (D): H 7.999 7.999 8.219 -0.220 RESID 68 (S): N 114.794 114.794 113.500 1.294 RESID 68 (S): HA 4.145 4.145 4.825 -0.680 RESID 68 (S): C 178.056 178.056 174.556 3.500 RESID 68 (S): CA 59.397 59.397 56.193 3.204 RESID 68 (S): CB 63.682 63.682 65.018 -1.336 RESID 68 (S): H 7.797 7.797 7.856 -0.059 RESID 69 (F): N 120.277 120.277 122.125 -1.848 RESID 69 (F): HA 4.474 4.474 4.477 -0.003 RESID 69 (F): C 176.959 176.959 175.043 1.916 RESID 69 (F): CA 58.048 58.048 57.957 0.091 RESID 69 (F): H 7.850 7.850 8.398 -0.548 RESID 70 (Y): N 121.023 121.023 121.634 -0.611 RESID 70 (Y): HA 4.494 4.494 3.914 0.580 RESID 70 (Y): C 174.330 174.330 174.899 -0.569 RESID 70 (Y): CA 56.491 56.491 57.425 -0.934 RESID 70 (Y): CB 37.727 37.727 38.975 -1.248 RESID 70 (Y): H 7.818 7.818 8.089 -0.271 RESID 71 (Q): N 119.046 119.046 117.338 1.708 RESID 71 (Q): HA 4.085 4.085 4.065 0.020 RESID 71 (Q): C 175.830 175.830 174.110 1.720 RESID 71 (Q): CA 56.485 56.485 56.326 0.159 RESID 71 (Q): CB 30.291 30.291 25.860 4.431 RESID 71 (Q): H 8.352 8.352 8.058 0.294 RESID 72 (F): N 117.779 117.779 117.210 0.569 RESID 72 (F): HA 4.850 4.850 4.624 0.226 RESID 72 (F): C 176.323 176.323 175.947 0.376 RESID 72 (F): CA 57.157 57.157 55.463 1.694 RESID 72 (F): CB 41.106 41.106 40.833 0.273 RESID 72 (F): H 7.901 7.901 7.667 0.234 RESID 73 (S): N 114.707 114.707 118.626 -3.919 RESID 73 (S): HA 5.469 5.469 4.342 1.127 RESID 73 (S): C 175.151 175.151 173.786 1.365 RESID 73 (S): CA 57.026 57.026 59.853 -2.827 RESID 73 (S): CB 65.963 65.963 63.780 2.183 RESID 73 (S): H 8.744 8.744 8.784 -0.040 RESID 74 (C): N 124.143 124.143 115.673 8.470 RESID 74 (C): HA 4.391 4.391 4.477 -0.086 RESID 74 (C): C 174.848 174.848 175.279 -0.431 RESID 74 (C): CA 59.743 59.743 58.118 1.625 RESID 74 (C): CB 30.581 30.581 28.784 1.797 RESID 74 (C): H 9.154 9.154 7.747 1.407 RESID 75 (N): HA 4.501 4.501 4.078 0.423 RESID 75 (N): C 173.664 173.664 177.125 -3.461 RESID 75 (N): CA 55.316 55.316 55.974 -0.658 RESID 75 (N): CB 36.774 36.774 37.998 -1.224 RESID 76 (I): N 123.143 123.143 119.269 3.874 RESID 76 (I): HA 3.908 3.908 3.886 0.022 RESID 76 (I): CA 63.223 63.223 64.566 -1.343 RESID 76 (I): CB 38.269 38.269 37.786 0.483 RESID 76 (I): H 8.921 8.921 8.274 0.647 RESID 77 (C): N 116.298 116.298 118.561 -2.263 RESID 77 (C): HA 5.159 5.159 3.883 1.276 RESID 77 (C): C 174.401 174.401 176.726 -2.325 RESID 77 (C): CA 58.394 58.394 61.845 -3.451 RESID 77 (C): CB 32.743 32.743 27.258 5.485 RESID 77 (C): H 8.243 8.243 7.381 0.862 RESID 78 (G): N 113.607 113.607 111.212 2.395 RESID 78 (G): C 176.862 176.862 176.200 0.662 RESID 78 (G): CA 46.321 46.321 49.059 -2.738 RESID 78 (G): H 8.060 8.060 7.173 0.887 RESID 79 (K): N 123.134 123.134 119.805 3.329 RESID 79 (K): HA 3.950 3.950 3.781 0.169 RESID 79 (K): C 176.484 176.484 178.428 -1.944 RESID 79 (K): CA 58.342 58.342 59.905 -1.563 RESID 79 (K): CB 33.770 33.770 31.010 2.760 RESID 79 (K): H 7.977 7.977 8.021 -0.044 RESID 80 (K): N 121.440 121.440 119.083 2.357 RESID 80 (K): HA 4.884 4.884 3.993 0.891 RESID 80 (K): C 173.961 173.961 178.058 -4.097 RESID 80 (K): CA 55.524 55.524 59.190 -3.666 RESID 80 (K): CB 35.024 35.024 31.732 3.292 RESID 80 (K): H 7.918 7.918 7.537 0.381 RESID 81 (F): N 116.724 116.724 119.355 -2.631 RESID 81 (F): HA 4.598 4.598 4.294 0.304 RESID 81 (F): C 174.541 174.541 178.082 -3.541 RESID 81 (F): CA 57.359 57.359 62.073 -4.714 RESID 81 (F): CB 44.738 44.738 39.422 5.316 RESID 81 (F): H 8.725 8.725 7.798 0.927 RESID 82 (E): N 120.474 120.474 120.283 0.191 RESID 82 (E): HA 4.155 4.155 4.312 -0.157 RESID 82 (E): C 175.832 175.832 178.330 -2.498 RESID 82 (E): CA 57.900 57.900 59.581 -1.681 RESID 82 (E): CB 30.829 30.829 29.875 0.954 RESID 82 (E): H 8.775 8.775 8.432 0.343 RESID 83 (K): N 114.607 114.607 115.525 -0.918 RESID 83 (K): HA 4.607 4.607 4.230 0.377 RESID 83 (K): C 174.585 174.585 176.829 -2.244 RESID 83 (K): CA 54.369 54.369 58.418 -4.049 RESID 83 (K): CB 35.540 35.540 32.182 3.357 RESID 83 (K): H 7.547 7.547 7.713 -0.166 RESID 84 (K): N 124.921 124.921 116.876 8.045 RESID 84 (K): HA 3.073 3.073 4.344 -1.271 RESID 84 (K): C 176.545 176.545 177.926 -1.381 RESID 84 (K): CA 59.680 59.680 57.605 2.075 RESID 84 (K): CB 31.920 31.920 33.678 -1.758 RESID 84 (K): H 8.162 8.162 7.279 0.883 RESID 85 (D): N 116.468 116.468 117.502 -1.034 RESID 85 (D): HA 4.192 4.192 4.558 -0.366 RESID 85 (D): C 176.385 176.385 175.493 0.892 RESID 85 (D): CA 56.789 56.789 55.078 1.711 RESID 85 (D): CB 39.780 39.780 41.839 -2.059 RESID 85 (D): H 8.682 8.682 7.890 0.792 RESID 86 (S): N 114.601 114.601 117.321 -2.720 RESID 86 (S): HA 4.183 4.183 4.895 -0.712 RESID 86 (S): C 179.169 179.169 172.614 6.555 RESID 86 (S): CA 60.939 60.939 55.758 5.181 RESID 86 (S): CB 62.823 62.823 65.762 -2.939 RESID 86 (S): H 7.200 7.200 8.135 -0.935 RESID 87 (V): HA 2.698 2.698 4.255 -1.557 RESID 87 (V): C 178.806 178.806 174.803 4.003 RESID 87 (V): CA 66.028 66.028 62.307 3.721 RESID 87 (V): CB 31.461 31.461 30.007 1.454 RESID 88 (V): N 120.424 120.424 120.127 0.297 RESID 88 (V): HA 3.485 3.485 4.330 -0.845 RESID 88 (V): C 176.208 176.208 174.109 2.099 RESID 88 (V): CA 66.735 66.735 61.320 5.415 RESID 88 (V): CB 31.948 31.948 33.989 -2.041 RESID 88 (V): H 7.190 7.190 7.871 -0.681 N HA C CA CB H RESID 11 (M): -2.615 -0.399 ----- 0.513 -2.071 0.083 RESID 12 (R): -0.851 -0.032 ----- -2.010 0.604 -0.346 RESID 13 (D): 1.207 -0.022 1.758 0.499 0.197 0.163 RESID 14 (Y): 2.641 -0.273 -0.594 0.181 -4.184 0.405 RESID 15 (I): 4.094 0.005 0.467 -0.822 1.152 -0.058 RESID 16 (C): 11.176 -0.308 0.369 3.227 -0.389 1.173 RESID 17 (E): 7.521 1.082 -2.177 -0.896 -1.174 1.946 RESID 18 (Y): 1.141 -0.045 -1.071 -0.920 -0.935 0.983 RESID 19 (C): -2.442 0.826 -0.792 -2.917 5.349 -0.273 RESID 20 (A): -0.727 0.610 -1.278 -0.694 -1.412 0.714 RESID 21 (R): 2.408 -0.039 -3.514 -0.919 2.241 0.093 RESID 22 (A): 3.508 1.102 -3.564 -5.108 3.591 0.106 RESID 23 (F): -1.584 0.608 -3.817 -4.160 4.178 1.343 RESID 24 (K): 2.397 0.476 -1.957 -2.314 0.981 0.847 RESID 25 (S): -5.536 0.225 0.346 -3.231 3.848 0.106 RESID 26 (S): 6.616 ----- 0.547 0.513 0.572 1.055 RESID 27 (H): ----- -0.158 -2.651 2.759 0.577 ----- RESID 28 (N): 0.560 -0.400 ----- 1.926 0.811 -0.019 RESID 29 (L): -3.164 -0.902 -0.533 3.181 ----- -0.713 RESID 30 (A): -1.282 -0.153 0.631 1.986 -1.457 -0.286 RESID 31 (V): -1.036 -0.978 1.653 6.706 0.691 -0.027 RESID 32 (H): ----- -0.326 5.943 1.889 -1.797 ----- RESID 33 (R): 0.078 -1.011 4.923 3.951 -3.203 1.019 RESID 34 (M): -5.459 -0.866 1.089 3.532 -3.504 -1.472 RESID 35 (I): -12.305 -0.312 2.749 0.994 -0.408 -1.196 RESID 36 (H): -10.611 -0.366 4.928 -0.203 -1.460 -1.599 RESID 37 (T): -7.260 -0.259 3.019 -0.050 -1.220 -0.513 RESID 38 (G): 1.061 ----- 0.323 2.425 ----- 0.468 RESID 39 (E): -3.829 -0.189 0.603 -1.424 ----- -0.805 RESID 40 (K): -4.109 -0.024 -0.048 -0.505 -2.992 0.372 RESID 41 (P): ----- -0.627 0.356 1.078 -0.606 ----- RESID 42 (L): -4.388 -0.062 ----- 1.391 -2.176 0.102 RESID 43 (Q): -2.242 0.961 1.039 -2.465 4.185 -0.423 RESID 44 (C): 7.694 -0.164 0.473 1.024 2.486 1.897 RESID 45 (E): 6.666 0.146 -3.633 -1.841 0.255 0.780 RESID 46 (I): 3.452 -0.236 0.188 -0.104 1.700 0.314 RESID 47 (C): -0.447 0.842 -0.804 -3.301 5.610 0.852 RESID 48 (G): 2.565 ----- 0.335 -2.025 ----- 0.065 RESID 49 (F): 5.046 -0.014 -1.477 -2.386 2.473 0.141 RESID 50 (T): 5.587 0.900 -3.287 -6.143 3.349 -0.438 RESID 51 (C): -5.478 0.681 -3.927 -6.939 2.481 -0.146 RESID 52 (R): ----- 0.186 -5.246 -2.916 1.350 ----- RESID 53 (Q): -3.987 0.796 ----- -4.154 2.822 -0.072 RESID 54 (K): 8.212 0.047 -3.039 0.722 0.102 1.525 RESID 55 (A): -0.123 0.011 -3.524 0.488 -0.567 1.897 RESID 56 (S): -2.346 0.084 2.687 1.548 -0.087 -0.859 RESID 57 (L): 6.920 0.118 3.163 1.345 -1.006 -0.169 RESID 58 (N): 7.240 -0.058 0.355 0.756 1.262 0.302 RESID 59 (W): -2.584 -0.310 0.312 0.418 -0.482 0.056 RESID 60 (H): 0.976 -0.781 -1.152 3.223 -0.729 -0.253 RESID 61 (M): -1.534 -0.093 1.604 0.959 -2.160 0.557 RESID 62 (K): 1.534 -0.109 1.372 2.342 -3.248 0.179 RESID 63 (K): -1.183 -0.585 4.549 2.225 -4.654 -0.624 RESID 64 (H): -6.073 0.092 5.555 0.818 -3.151 -1.110 RESID 65 (D): -1.596 -0.394 0.910 1.766 -0.304 -0.639 RESID 66 (A): -6.572 0.040 -3.306 -1.113 -0.101 -0.576 RESID 67 (D): -2.373 -0.287 0.175 -0.571 -0.293 -0.220 RESID 68 (S): 1.294 -0.680 3.500 3.204 -1.336 -0.059 RESID 69 (F): -1.848 -0.003 1.916 0.091 ----- -0.548 RESID 70 (Y): -0.611 0.580 -0.569 -0.934 -1.248 -0.271 RESID 71 (Q): 1.708 0.020 1.720 0.159 4.431 0.294 RESID 72 (F): 0.569 0.226 0.376 1.694 0.273 0.234 RESID 73 (S): -3.919 1.127 1.365 -2.827 2.183 -0.040 RESID 74 (C): 8.470 -0.086 -0.431 1.625 1.797 1.407 RESID 75 (N): ----- 0.423 -3.461 -0.658 -1.224 ----- RESID 76 (I): 3.874 0.022 ----- -1.343 0.483 0.647 RESID 77 (C): -2.263 1.276 -2.325 -3.451 5.485 0.862 RESID 78 (G): 2.395 ----- 0.662 -2.738 ----- 0.887 RESID 79 (K): 3.329 0.169 -1.944 -1.563 2.760 -0.044 RESID 80 (K): 2.357 0.891 -4.097 -3.666 3.292 0.381 RESID 81 (F): -2.631 0.304 -3.541 -4.714 5.316 0.927 RESID 82 (E): 0.191 -0.157 -2.498 -1.681 0.954 0.343 RESID 83 (K): -0.918 0.377 -2.244 -4.049 3.357 -0.166 RESID 84 (K): 8.045 -1.271 -1.381 2.075 -1.758 0.883 RESID 85 (D): -1.034 -0.366 0.892 1.711 -2.059 0.792 RESID 86 (S): -2.720 -0.712 6.555 5.181 -2.939 -0.935 RESID 87 (V): ----- -1.557 4.003 3.721 1.454 ----- RESID 88 (V): 0.297 -0.845 2.099 5.415 -2.041 -0.681 DATA CS_STAT_INFO N RMS: 4.501 ppm Count: 72 Average Difference: -0.183 +/- 4.529 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 81 Average Difference: 0.017 +/- 0.565 ppm DATA CS_STAT_INFO C RMS: 2.629 ppm Count: 72 Average Difference: -0.023 +/- 2.647 ppm DATA CS_STAT_INFO CA RMS: 2.665 ppm Count: 79 Average Difference: 0.084 +/- 2.681 ppm DATA CS_STAT_INFO CB RMS: 2.463 ppm Count: 73 Average Difference: -0.344 +/- 2.455 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 72 Average Difference: -0.161 +/- 0.763 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.885 -0.265 RESID 10 (H): CA 56.302 56.302 54.905 1.397 RESID 10 (H): CB 30.312 30.312 31.407 -1.095 RESID 11 (M): N 121.464 121.464 123.252 -1.788 RESID 11 (M): HA 4.387 4.387 4.657 -0.270 RESID 11 (M): CA 55.835 55.835 55.433 0.402 RESID 11 (M): CB 32.794 32.794 34.580 -1.786 RESID 11 (M): H 8.178 8.178 7.977 0.201 RESID 12 (R): N 121.614 121.614 122.602 -0.988 RESID 12 (R): HA 4.244 4.244 4.236 0.008 RESID 12 (R): CA 55.802 55.802 57.478 -1.676 RESID 12 (R): CB 31.110 31.110 30.598 0.512 RESID 12 (R): H 8.209 8.209 8.507 -0.298 RESID 13 (D): N 119.634 119.634 117.505 2.129 RESID 13 (D): HA 4.667 4.667 4.580 0.087 RESID 13 (D): C 175.723 175.723 173.947 1.776 RESID 13 (D): CA 54.112 54.112 53.511 0.601 RESID 13 (D): CB 42.459 42.459 42.380 0.079 RESID 13 (D): H 7.858 7.858 7.470 0.388 RESID 14 (Y): N 120.932 120.932 119.198 1.734 RESID 14 (Y): HA 4.534 4.534 4.741 -0.207 RESID 14 (Y): C 174.767 174.767 176.093 -1.326 RESID 14 (Y): CA 57.521 57.521 57.450 0.071 RESID 14 (Y): CB 38.608 38.608 42.122 -3.514 RESID 14 (Y): H 8.676 8.676 8.468 0.208 RESID 15 (I): N 124.585 124.585 124.995 -0.410 RESID 15 (I): HA 4.714 4.714 4.072 0.642 RESID 15 (I): C 175.178 175.178 175.525 -0.347 RESID 15 (I): CA 59.647 59.647 62.528 -2.881 RESID 15 (I): CB 39.969 39.969 38.545 1.424 RESID 15 (I): H 8.479 8.479 8.704 -0.225 RESID 16 (C): N 129.411 129.411 114.142 15.269 RESID 16 (C): HA 4.334 4.334 4.617 -0.283 RESID 16 (C): C 174.675 174.675 175.228 -0.553 RESID 16 (C): CA 61.303 61.303 57.298 4.005 RESID 16 (C): CB 30.233 30.233 29.661 0.572 RESID 16 (C): H 9.141 9.141 7.725 1.416 RESID 17 (E): N 133.830 133.830 127.369 6.461 RESID 17 (E): HA 4.200 4.200 3.585 0.615 RESID 17 (E): C 175.826 175.826 178.059 -2.233 RESID 17 (E): CA 58.616 58.616 59.432 -0.816 RESID 17 (E): CB 28.133 28.133 29.172 -1.038 RESID 17 (E): H 10.744 10.744 8.595 2.149 RESID 18 (Y): N 121.850 121.850 122.130 -0.280 RESID 18 (Y): HA 4.316 4.316 4.235 0.081 RESID 18 (Y): C 176.782 176.782 177.702 -0.920 RESID 18 (Y): CA 60.371 60.371 61.906 -1.535 RESID 18 (Y): CB 37.374 37.374 38.251 -0.877 RESID 18 (Y): H 9.190 9.190 7.433 1.757 RESID 19 (C): N 116.138 116.138 118.047 -1.909 RESID 19 (C): HA 5.111 5.111 4.312 0.799 RESID 19 (C): C 176.019 176.019 176.665 -0.646 RESID 19 (C): CA 58.721 58.721 61.507 -2.786 RESID 19 (C): CB 32.573 32.573 27.284 5.289 RESID 19 (C): H 7.999 7.999 8.310 -0.311 RESID 20 (A): N 122.058 122.058 122.091 -0.033 RESID 20 (A): HA 4.140 4.140 3.267 0.873 RESID 20 (A): C 177.014 177.014 178.385 -1.371 RESID 20 (A): CA 54.584 54.584 54.388 0.196 RESID 20 (A): CB 17.127 17.127 18.325 -1.198 RESID 20 (A): H 8.067 8.067 7.378 0.689 RESID 21 (R): N 121.286 121.286 119.738 1.548 RESID 21 (R): HA 4.003 4.003 3.956 0.047 RESID 21 (R): C 175.133 175.133 178.381 -3.248 RESID 21 (R): CA 58.236 58.236 59.163 -0.927 RESID 21 (R): CB 31.677 31.677 29.297 2.380 RESID 21 (R): H 7.947 7.947 7.948 -0.001 RESID 22 (A): N 123.966 123.966 120.581 3.385 RESID 22 (A): HA 5.008 5.008 3.712 1.296 RESID 22 (A): C 175.750 175.750 179.197 -3.447 RESID 22 (A): CA 50.811 50.811 55.997 -5.186 RESID 22 (A): CB 21.928 21.928 18.892 3.036 RESID 22 (A): H 7.968 7.968 7.393 0.575 RESID 23 (F): N 118.728 118.728 119.708 -0.980 RESID 23 (F): HA 4.678 4.678 4.177 0.501 RESID 23 (F): C 173.852 173.852 178.174 -4.322 RESID 23 (F): CA 57.367 57.367 61.585 -4.218 RESID 23 (F): CB 43.458 43.458 39.210 4.248 RESID 23 (F): H 9.004 9.004 7.707 1.297 RESID 24 (K): N 119.176 119.176 117.620 1.556 RESID 24 (K): HA 4.709 4.709 3.798 0.911 RESID 24 (K): C 176.934 176.934 178.622 -1.688 RESID 24 (K): CA 56.482 56.482 58.465 -1.983 RESID 24 (K): CB 33.111 33.111 31.837 1.274 RESID 24 (K): H 9.211 9.211 8.271 0.940 RESID 25 (S): N 110.950 110.950 116.375 -5.425 RESID 25 (S): HA 4.566 4.566 4.210 0.356 RESID 25 (S): C 175.671 175.671 174.900 0.771 RESID 25 (S): CA 55.683 55.683 61.052 -5.369 RESID 25 (S): CB 66.490 66.490 63.428 3.062 RESID 25 (S): H 7.474 7.474 7.536 -0.062 RESID 26 (S): N 119.411 119.411 110.840 8.571 RESID 26 (S): C 176.269 176.269 175.519 0.750 RESID 26 (S): CA 60.616 60.616 58.725 1.891 RESID 26 (S): CB 61.758 61.758 61.430 0.328 RESID 26 (S): H 8.487 8.487 7.287 1.200 RESID 27 (H): HA 4.258 4.258 4.610 -0.352 RESID 27 (H): C 173.658 173.658 176.384 -2.726 RESID 27 (H): CA 59.581 59.581 54.796 4.785 RESID 27 (H): CB 29.913 29.913 28.913 1.000 RESID 28 (N): N 117.126 117.126 116.787 0.339 RESID 28 (N): HA 4.216 4.216 4.567 -0.351 RESID 28 (N): CA 55.547 55.547 53.076 2.471 RESID 28 (N): CB 37.634 37.634 36.220 1.414 RESID 28 (N): H 7.681 7.681 7.636 0.045 RESID 29 (L): N 121.121 121.121 123.833 -2.712 RESID 29 (L): HA 3.177 3.177 4.052 -0.875 RESID 29 (L): C 176.205 176.205 176.597 -0.392 RESID 29 (L): CA 57.893 57.893 54.905 2.988 RESID 29 (L): H 7.300 7.300 7.962 -0.662 RESID 30 (A): N 122.058 122.058 123.237 -1.179 RESID 30 (A): HA 3.917 3.917 4.282 -0.365 RESID 30 (A): C 178.363 178.363 176.894 1.469 RESID 30 (A): CA 55.487 55.487 52.064 3.423 RESID 30 (A): CB 17.947 17.947 18.445 -0.498 RESID 30 (A): H 7.987 7.987 8.451 -0.464 RESID 31 (V): N 116.442 116.442 116.030 0.412 RESID 31 (V): HA 3.556 3.556 4.308 -0.752 RESID 31 (V): C 176.352 176.352 173.883 2.469 RESID 31 (V): CA 65.936 65.936 60.742 5.194 RESID 31 (V): CB 32.281 32.281 30.918 1.363 RESID 31 (V): H 7.636 7.636 7.338 0.298 RESID 32 (H): HA 4.125 4.125 4.454 -0.329 RESID 32 (H): C 180.696 180.696 174.657 6.039 RESID 32 (H): CA 59.377 59.377 56.783 2.594 RESID 32 (H): CB 28.332 28.332 30.359 -2.027 RESID 33 (R): N 115.795 115.795 120.444 -4.649 RESID 33 (R): HA 3.658 3.658 4.608 -0.950 RESID 33 (R): C 178.735 178.735 174.878 3.857 RESID 33 (R): CA 60.012 60.012 54.834 5.178 RESID 33 (R): CB 31.144 31.144 30.716 0.428 RESID 33 (R): H 8.633 8.633 7.910 0.723 RESID 34 (M): N 115.672 115.672 121.979 -6.307 RESID 34 (M): HA 4.211 4.211 4.888 -0.677 RESID 34 (M): C 176.427 176.427 175.184 1.243 RESID 34 (M): CA 57.866 57.866 53.984 3.882 RESID 34 (M): CB 32.221 32.221 34.570 -2.349 RESID 34 (M): H 7.057 7.057 8.389 -1.332 RESID 35 (I): N 116.381 116.381 129.638 -13.257 RESID 35 (I): HA 3.904 3.904 4.213 -0.309 RESID 35 (I): C 177.504 177.504 174.580 2.924 RESID 35 (I): CA 63.402 63.402 60.937 2.465 RESID 35 (I): CB 37.724 37.724 37.862 -0.138 RESID 35 (I): H 7.811 7.811 8.716 -0.905 RESID 36 (H): N 117.423 117.423 127.254 -9.831 RESID 36 (H): HA 4.481 4.481 4.750 -0.269 RESID 36 (H): C 178.413 178.413 173.427 4.986 RESID 36 (H): CA 55.260 55.260 55.873 -0.613 RESID 36 (H): CB 28.066 28.066 28.879 -0.813 RESID 36 (H): H 7.247 7.247 8.773 -1.526 RESID 37 (T): N 110.804 110.804 118.332 -7.528 RESID 37 (T): HA 4.160 4.160 4.393 -0.233 RESID 37 (T): C 177.179 177.179 173.944 3.235 RESID 37 (T): CA 62.791 62.791 62.814 -0.023 RESID 37 (T): CB 69.712 69.712 71.096 -1.384 RESID 37 (T): H 7.553 7.553 7.956 -0.403 RESID 38 (G): N 110.842 110.842 110.593 0.249 RESID 38 (G): C 175.821 175.821 174.816 1.005 RESID 38 (G): CA 45.403 45.403 42.924 2.479 RESID 38 (G): H 8.195 8.195 7.515 0.680 RESID 39 (E): N 120.441 120.441 124.250 -3.809 RESID 39 (E): HA 4.238 4.238 4.431 -0.194 RESID 39 (E): C 175.390 175.390 175.436 -0.046 RESID 39 (E): CA 56.572 56.572 57.812 -1.240 RESID 39 (E): H 7.953 7.953 8.702 -0.749 RESID 40 (K): N 123.624 123.624 127.766 -4.142 RESID 40 (K): HA 4.534 4.534 4.514 0.020 RESID 40 (K): C 174.124 174.124 174.076 0.048 RESID 40 (K): CA 54.236 54.236 55.145 -0.909 RESID 40 (K): CB 32.769 32.769 36.236 -3.467 RESID 40 (K): H 8.321 8.321 9.235 -0.914 RESID 41 (P): HA 4.404 4.404 5.162 -0.758 RESID 41 (P): C 176.103 176.103 175.917 0.186 RESID 41 (P): CA 63.174 63.174 62.324 0.850 RESID 41 (P): CB 32.306 32.306 32.801 -0.495 RESID 42 (L): N 122.177 122.177 125.819 -3.642 RESID 42 (L): HA 4.381 4.381 4.588 -0.207 RESID 42 (L): CA 54.626 54.626 52.648 1.978 RESID 42 (L): CB 42.719 42.719 45.914 -3.196 RESID 42 (L): H 8.293 8.293 8.413 -0.120 RESID 43 (Q): N 119.188 119.188 118.626 0.562 RESID 43 (Q): HA 5.181 5.181 4.210 0.971 RESID 43 (Q): C 176.325 176.325 175.133 1.192 RESID 43 (Q): CA 53.898 53.898 56.203 -2.305 RESID 43 (Q): CB 32.969 32.969 28.764 4.205 RESID 43 (Q): H 8.180 8.180 8.543 -0.363 RESID 44 (C): N 127.346 127.346 118.739 8.607 RESID 44 (C): HA 4.453 4.453 4.672 -0.219 RESID 44 (C): C 175.677 175.677 175.019 0.658 RESID 44 (C): CA 59.437 59.437 57.618 1.819 RESID 44 (C): CB 30.721 30.721 28.652 2.068 RESID 44 (C): H 9.299 9.299 7.724 1.575 RESID 45 (E): N 131.846 131.846 124.516 7.330 RESID 45 (E): HA 4.178 4.178 3.995 0.183 RESID 45 (E): C 174.655 174.655 177.763 -3.108 RESID 45 (E): CA 58.342 58.342 59.463 -1.121 RESID 45 (E): CB 29.819 29.819 29.293 0.526 RESID 45 (E): H 9.602 9.602 8.925 0.677 RESID 46 (I): N 121.898 121.898 120.115 1.783 RESID 46 (I): HA 3.840 3.840 4.036 -0.196 RESID 46 (I): C 177.404 177.404 178.336 -0.932 RESID 46 (I): CA 63.494 63.494 63.957 -0.463 RESID 46 (I): CB 38.461 38.461 36.701 1.760 RESID 46 (I): H 8.973 8.973 8.426 0.547 RESID 47 (C): N 117.274 117.274 118.029 -0.755 RESID 47 (C): HA 5.231 5.231 4.513 0.718 RESID 47 (C): C 176.087 176.087 176.622 -0.535 RESID 47 (C): CA 58.455 58.455 61.694 -3.239 RESID 47 (C): CB 33.590 33.590 27.717 5.873 RESID 47 (C): H 8.432 8.432 7.490 0.942 RESID 48 (G): N 112.655 112.655 109.385 3.270 RESID 48 (G): C 177.177 177.177 176.982 0.195 RESID 48 (G): CA 46.253 46.253 47.924 -1.671 RESID 48 (G): H 8.016 8.016 7.551 0.465 RESID 49 (F): N 125.000 125.000 120.430 4.570 RESID 49 (F): HA 4.272 4.272 4.185 0.087 RESID 49 (F): C 176.313 176.313 178.003 -1.690 RESID 49 (F): CA 59.750 59.750 61.486 -1.736 RESID 49 (F): CB 41.278 41.278 38.701 2.577 RESID 49 (F): H 8.333 8.333 8.652 -0.319 RESID 50 (T): N 118.297 118.297 112.474 5.823 RESID 50 (T): HA 5.150 5.150 4.297 0.853 RESID 50 (T): C 173.480 173.480 176.256 -2.776 RESID 50 (T): CA 59.186 59.186 62.817 -3.631 RESID 50 (T): CB 71.954 71.954 67.665 4.289 RESID 50 (T): H 7.336 7.336 7.571 -0.235 RESID 51 (C): N 115.101 115.101 121.885 -6.784 RESID 51 (C): HA 4.540 4.540 3.304 1.236 RESID 51 (C): C 173.381 173.381 177.586 -4.205 RESID 51 (C): CA 56.305 56.305 62.718 -6.413 RESID 51 (C): CB 30.578 30.578 27.595 2.983 RESID 51 (C): H 8.318 8.318 7.034 1.284 RESID 52 (R): HA 4.566 4.566 4.146 0.420 RESID 52 (R): C 172.494 172.494 177.525 -5.031 RESID 52 (R): CA 56.923 56.923 59.849 -2.926 RESID 52 (R): CB 31.891 31.891 30.401 1.490 RESID 53 (Q): N 115.534 115.534 118.559 -3.025 RESID 53 (Q): HA 4.719 4.719 4.000 0.719 RESID 53 (Q): CA 54.637 54.637 58.798 -4.161 RESID 53 (Q): CB 30.904 30.904 28.214 2.690 RESID 53 (Q): H 7.649 7.649 7.766 -0.117 RESID 54 (K): N 127.065 127.065 117.741 9.324 RESID 54 (K): HA 3.771 3.771 4.047 -0.276 RESID 54 (K): C 176.035 176.035 177.852 -1.817 RESID 54 (K): CA 59.833 59.833 58.170 1.663 RESID 54 (K): CB 32.087 32.087 31.707 0.380 RESID 54 (K): H 9.132 9.132 7.356 1.776 RESID 55 (A): N 120.230 120.230 120.484 -0.254 RESID 55 (A): HA 4.135 4.135 4.548 -0.413 RESID 55 (A): C 176.728 176.728 180.044 -3.316 RESID 55 (A): CA 55.456 55.456 54.728 0.728 RESID 55 (A): CB 18.224 18.224 19.331 -1.107 RESID 55 (A): H 9.016 9.016 7.304 1.712 RESID 56 (S): N 112.225 112.225 116.206 -3.981 RESID 56 (S): HA 4.509 4.509 4.326 0.183 RESID 56 (S): C 178.309 178.309 176.169 2.140 RESID 56 (S): CA 61.172 61.172 60.506 0.666 RESID 56 (S): CB 62.925 62.925 63.524 -0.599 RESID 56 (S): H 7.097 7.097 8.195 -1.098 RESID 57 (L): N 126.317 126.317 119.089 7.228 RESID 57 (L): HA 4.327 4.327 4.159 0.168 RESID 57 (L): C 180.642 180.642 176.923 3.719 RESID 57 (L): CA 58.038 58.038 56.217 1.821 RESID 57 (L): CB 41.443 41.443 42.545 -1.102 RESID 57 (L): H 7.667 7.667 7.679 -0.012 RESID 58 (N): N 118.325 118.325 112.320 6.005 RESID 58 (N): HA 4.364 4.364 4.811 -0.447 RESID 58 (N): C 176.770 176.770 176.332 0.438 RESID 58 (N): CA 56.457 56.457 53.959 2.498 RESID 58 (N): CB 37.852 37.852 37.855 -0.003 RESID 58 (N): H 8.533 8.533 7.852 0.681 RESID 59 (W): N 119.802 119.802 120.024 -0.222 RESID 59 (W): HA 4.349 4.349 4.424 -0.075 RESID 59 (W): C 178.160 178.160 177.309 0.851 RESID 59 (W): CA 60.432 60.432 60.083 0.349 RESID 59 (W): CB 29.304 29.304 29.281 0.023 RESID 59 (W): H 7.914 7.914 8.154 -0.240 RESID 60 (H): N 119.175 119.175 119.298 -0.123 RESID 60 (H): HA 3.675 3.675 4.198 -0.523 RESID 60 (H): C 174.721 174.721 173.806 0.915 RESID 60 (H): CA 60.038 60.038 57.246 2.792 RESID 60 (H): CB 28.143 28.143 30.239 -2.096 RESID 60 (H): H 8.131 8.131 7.718 0.413 RESID 61 (M): N 114.602 114.602 115.445 -0.843 RESID 61 (M): HA 4.127 4.127 4.349 -0.222 RESID 61 (M): C 178.337 178.337 176.947 1.390 RESID 61 (M): CA 57.177 57.177 56.268 0.909 RESID 61 (M): CB 30.085 30.085 33.600 -3.515 RESID 61 (M): H 8.448 8.448 7.803 0.645 RESID 62 (K): N 118.858 118.858 114.886 3.972 RESID 62 (K): HA 3.998 3.998 3.887 0.111 RESID 62 (K): C 176.716 176.716 175.287 1.429 RESID 62 (K): CA 58.512 58.512 58.742 -0.230 RESID 62 (K): CB 31.694 31.694 31.577 0.117 RESID 62 (K): H 7.285 7.285 8.441 -1.156 RESID 63 (K): N 117.683 117.683 119.673 -1.990 RESID 63 (K): HA 3.793 3.793 4.545 -0.752 RESID 63 (K): C 179.150 179.150 175.066 4.084 RESID 63 (K): CA 57.827 57.827 54.766 3.061 RESID 63 (K): CB 31.272 31.272 35.557 -4.285 RESID 63 (K): H 7.516 7.516 7.897 -0.381 RESID 64 (H): N 115.200 115.200 120.035 -4.835 RESID 64 (H): HA 4.708 4.708 4.877 -0.169 RESID 64 (H): C 178.727 178.727 173.901 4.826 RESID 64 (H): CA 55.628 55.628 54.702 0.926 RESID 64 (H): CB 28.782 28.782 31.879 -3.097 RESID 64 (H): H 7.155 7.155 8.548 -1.393 RESID 65 (D): N 120.441 120.441 122.511 -2.070 RESID 65 (D): HA 4.503 4.503 4.916 -0.413 RESID 65 (D): C 177.648 177.648 177.460 0.188 RESID 65 (D): CA 55.296 55.296 53.226 2.070 RESID 65 (D): CB 41.122 41.122 42.150 -1.028 RESID 65 (D): H 7.653 7.653 8.631 -0.978 RESID 66 (A): N 123.184 123.184 129.777 -6.593 RESID 66 (A): HA 4.141 4.141 4.119 0.022 RESID 66 (A): C 175.172 175.172 178.725 -3.553 RESID 66 (A): CA 53.693 53.693 55.053 -1.360 RESID 66 (A): CB 19.049 19.049 19.190 -0.141 RESID 66 (A): H 8.088 8.088 8.656 -0.568 RESID 67 (D): N 117.608 117.608 118.908 -1.300 RESID 67 (D): HA 4.175 4.175 4.480 -0.305 RESID 67 (D): C 176.687 176.687 176.591 0.096 RESID 67 (D): CA 54.842 54.842 54.984 -0.142 RESID 67 (D): CB 40.957 40.957 41.332 -0.375 RESID 67 (D): H 7.999 7.999 8.249 -0.250 RESID 68 (S): N 114.794 114.794 113.907 0.887 RESID 68 (S): HA 4.145 4.145 4.798 -0.653 RESID 68 (S): C 178.056 178.056 174.759 3.297 RESID 68 (S): CA 59.397 59.397 55.995 3.401 RESID 68 (S): CB 63.682 63.682 63.473 0.209 RESID 68 (S): H 7.797 7.797 7.850 -0.053 RESID 69 (F): N 120.277 120.277 122.270 -1.993 RESID 69 (F): HA 4.474 4.474 4.623 -0.149 RESID 69 (F): C 176.959 176.959 174.694 2.265 RESID 69 (F): CA 58.048 58.048 57.896 0.152 RESID 69 (F): H 7.850 7.850 8.594 -0.744 RESID 70 (Y): N 121.023 121.023 120.856 0.167 RESID 70 (Y): HA 4.494 4.494 4.062 0.432 RESID 70 (Y): C 174.330 174.330 175.078 -0.748 RESID 70 (Y): CA 56.491 56.491 57.466 -0.975 RESID 70 (Y): CB 37.727 37.727 39.201 -1.474 RESID 70 (Y): H 7.818 7.818 8.203 -0.385 RESID 71 (Q): N 119.046 119.046 118.408 0.638 RESID 71 (Q): HA 4.085 4.085 4.103 -0.018 RESID 71 (Q): C 175.830 175.830 174.218 1.612 RESID 71 (Q): CA 56.485 56.485 56.343 0.142 RESID 71 (Q): CB 30.291 30.291 25.756 4.535 RESID 71 (Q): H 8.352 8.352 8.022 0.330 RESID 72 (F): N 117.779 117.779 120.107 -2.328 RESID 72 (F): HA 4.850 4.850 4.703 0.147 RESID 72 (F): C 176.323 176.323 176.224 0.099 RESID 72 (F): CA 57.157 57.157 56.042 1.115 RESID 72 (F): CB 41.106 41.106 42.564 -1.458 RESID 72 (F): H 7.901 7.901 7.555 0.346 RESID 73 (S): N 114.707 114.707 117.398 -2.691 RESID 73 (S): HA 5.469 5.469 4.239 1.230 RESID 73 (S): C 175.151 175.151 174.297 0.854 RESID 73 (S): CA 57.026 57.026 60.138 -3.112 RESID 73 (S): CB 65.963 65.963 63.656 2.307 RESID 73 (S): H 8.744 8.744 8.877 -0.133 RESID 74 (C): N 124.143 124.143 116.539 7.604 RESID 74 (C): HA 4.391 4.391 4.775 -0.384 RESID 74 (C): C 174.848 174.848 175.579 -0.731 RESID 74 (C): CA 59.743 59.743 57.658 2.085 RESID 74 (C): CB 30.581 30.581 29.786 0.795 RESID 74 (C): H 9.154 9.154 7.805 1.349 RESID 75 (N): HA 4.501 4.501 4.348 0.153 RESID 75 (N): C 173.664 173.664 177.031 -3.367 RESID 75 (N): CA 55.316 55.316 55.389 -0.073 RESID 75 (N): CB 36.774 36.774 37.703 -0.930 RESID 76 (I): N 123.143 123.143 119.232 3.911 RESID 76 (I): HA 3.908 3.908 3.930 -0.022 RESID 76 (I): CA 63.223 63.223 64.600 -1.377 RESID 76 (I): CB 38.269 38.269 37.998 0.271 RESID 76 (I): H 8.921 8.921 8.305 0.616 RESID 77 (C): N 116.298 116.298 118.361 -2.063 RESID 77 (C): HA 5.159 5.159 3.975 1.184 RESID 77 (C): C 174.401 174.401 176.568 -2.167 RESID 77 (C): CA 58.394 58.394 61.627 -3.233 RESID 77 (C): CB 32.743 32.743 27.172 5.572 RESID 77 (C): H 8.243 8.243 7.481 0.762 RESID 78 (G): N 113.607 113.607 111.460 2.147 RESID 78 (G): C 176.862 176.862 175.482 1.380 RESID 78 (G): CA 46.321 46.321 47.906 -1.585 RESID 78 (G): H 8.060 8.060 7.343 0.717 RESID 79 (K): N 123.134 123.134 120.131 3.003 RESID 79 (K): HA 3.950 3.950 3.802 0.148 RESID 79 (K): C 176.484 176.484 178.006 -1.522 RESID 79 (K): CA 58.342 58.342 60.581 -2.239 RESID 79 (K): CB 33.770 33.770 31.342 2.428 RESID 79 (K): H 7.977 7.977 7.505 0.472 RESID 80 (K): N 121.440 121.440 119.927 1.513 RESID 80 (K): HA 4.884 4.884 4.016 0.868 RESID 80 (K): C 173.961 173.961 178.484 -4.523 RESID 80 (K): CA 55.524 55.524 59.389 -3.865 RESID 80 (K): CB 35.024 35.024 31.540 3.484 RESID 80 (K): H 7.918 7.918 7.457 0.461 RESID 81 (F): N 116.724 116.724 119.664 -2.940 RESID 81 (F): HA 4.598 4.598 4.284 0.314 RESID 81 (F): C 174.541 174.541 178.008 -3.467 RESID 81 (F): CA 57.359 57.359 62.082 -4.723 RESID 81 (F): CB 44.738 44.738 39.306 5.431 RESID 81 (F): H 8.725 8.725 7.656 1.069 RESID 82 (E): N 120.474 120.474 120.210 0.264 RESID 82 (E): HA 4.155 4.155 4.265 -0.110 RESID 82 (E): C 175.832 175.832 178.715 -2.883 RESID 82 (E): CA 57.900 57.900 59.572 -1.672 RESID 82 (E): CB 30.829 30.829 29.855 0.974 RESID 82 (E): H 8.775 8.775 8.713 0.062 RESID 83 (K): N 114.607 114.607 116.926 -2.319 RESID 83 (K): HA 4.607 4.607 4.191 0.416 RESID 83 (K): C 174.585 174.585 177.039 -2.454 RESID 83 (K): CA 54.369 54.369 58.583 -4.213 RESID 83 (K): CB 35.540 35.540 32.196 3.344 RESID 83 (K): H 7.547 7.547 7.896 -0.349 RESID 84 (K): N 124.921 124.921 115.988 8.933 RESID 84 (K): HA 3.073 3.073 4.307 -1.234 RESID 84 (K): C 176.545 176.545 177.676 -1.131 RESID 84 (K): CA 59.680 59.680 57.620 2.060 RESID 84 (K): CB 31.920 31.920 33.212 -1.292 RESID 84 (K): H 8.162 8.162 7.644 0.518 RESID 85 (D): N 116.468 116.468 117.517 -1.049 RESID 85 (D): HA 4.192 4.192 4.537 -0.345 RESID 85 (D): C 176.385 176.385 175.868 0.517 RESID 85 (D): CA 56.789 56.789 54.806 1.984 RESID 85 (D): CB 39.780 39.780 41.753 -1.973 RESID 85 (D): H 8.682 8.682 8.100 0.582 RESID 86 (S): N 114.601 114.601 117.282 -2.681 RESID 86 (S): HA 4.183 4.183 4.838 -0.655 RESID 86 (S): C 179.169 179.169 172.416 6.753 RESID 86 (S): CA 60.939 60.939 55.241 5.698 RESID 86 (S): CB 62.823 62.823 64.811 -1.988 RESID 86 (S): H 7.200 7.200 7.972 -0.772 RESID 87 (V): HA 2.698 2.698 4.139 -1.441 RESID 87 (V): C 178.806 178.806 174.805 4.001 RESID 87 (V): CA 66.028 66.028 61.979 4.049 RESID 87 (V): CB 31.461 31.461 30.534 0.927 RESID 88 (V): N 120.424 120.424 124.257 -3.833 RESID 88 (V): HA 3.485 3.485 4.301 -0.816 RESID 88 (V): C 176.208 176.208 175.821 0.387 RESID 88 (V): CA 66.735 66.735 61.652 5.083 RESID 88 (V): CB 31.948 31.948 32.322 -0.374 RESID 88 (V): H 7.190 7.190 7.745 -0.555 N HA C CA CB H RESID 11 (M): -1.788 -0.270 ----- 0.402 -1.786 0.201 RESID 12 (R): -0.988 0.008 ----- -1.676 0.512 -0.298 RESID 13 (D): 2.129 0.087 1.776 0.601 0.079 0.388 RESID 14 (Y): 1.734 -0.207 -1.326 0.071 -3.514 0.208 RESID 15 (I): -0.410 0.642 -0.347 -2.881 1.424 -0.225 RESID 16 (C): 15.269 -0.283 -0.553 4.005 0.572 1.416 RESID 17 (E): 6.461 0.615 -2.233 -0.816 -1.038 2.149 RESID 18 (Y): -0.280 0.081 -0.920 -1.535 -0.877 1.757 RESID 19 (C): -1.909 0.799 -0.646 -2.786 5.289 -0.311 RESID 20 (A): -0.033 0.873 -1.371 0.196 -1.198 0.689 RESID 21 (R): 1.548 0.047 -3.248 -0.927 2.380 -0.001 RESID 22 (A): 3.385 1.296 -3.447 -5.186 3.036 0.575 RESID 23 (F): -0.980 0.501 -4.322 -4.218 4.248 1.297 RESID 24 (K): 1.556 0.911 -1.688 -1.983 1.274 0.940 RESID 25 (S): -5.425 0.356 0.771 -5.369 3.062 -0.062 RESID 26 (S): 8.571 ----- 0.750 1.891 0.328 1.200 RESID 27 (H): ----- -0.352 -2.726 4.785 1.000 ----- RESID 28 (N): 0.339 -0.351 ----- 2.471 1.414 0.045 RESID 29 (L): -2.712 -0.875 -0.392 2.988 ----- -0.662 RESID 30 (A): -1.179 -0.365 1.469 3.423 -0.498 -0.464 RESID 31 (V): 0.412 -0.752 2.469 5.194 1.363 0.298 RESID 32 (H): ----- -0.329 6.039 2.594 -2.027 ----- RESID 33 (R): -4.649 -0.950 3.857 5.178 0.428 0.723 RESID 34 (M): -6.307 -0.677 1.243 3.882 -2.349 -1.332 RESID 35 (I): -13.257 -0.309 2.924 2.465 -0.138 -0.905 RESID 36 (H): -9.831 -0.269 4.986 -0.613 -0.813 -1.526 RESID 37 (T): -7.528 -0.233 3.235 -0.023 -1.384 -0.403 RESID 38 (G): 0.249 ----- 1.005 2.479 ----- 0.680 RESID 39 (E): -3.809 -0.194 -0.046 -1.240 ----- -0.749 RESID 40 (K): -4.142 0.020 0.048 -0.909 -3.467 -0.914 RESID 41 (P): ----- -0.758 0.186 0.850 -0.495 ----- RESID 42 (L): -3.642 -0.207 ----- 1.978 -3.196 -0.120 RESID 43 (Q): 0.562 0.971 1.192 -2.305 4.205 -0.363 RESID 44 (C): 8.607 -0.219 0.658 1.819 2.068 1.575 RESID 45 (E): 7.330 0.183 -3.108 -1.121 0.526 0.677 RESID 46 (I): 1.783 -0.196 -0.932 -0.463 1.760 0.547 RESID 47 (C): -0.755 0.718 -0.535 -3.239 5.873 0.942 RESID 48 (G): 3.270 ----- 0.195 -1.671 ----- 0.465 RESID 49 (F): 4.570 0.087 -1.690 -1.736 2.577 -0.319 RESID 50 (T): 5.823 0.853 -2.776 -3.631 4.289 -0.235 RESID 51 (C): -6.784 1.236 -4.205 -6.413 2.983 1.284 RESID 52 (R): ----- 0.420 -5.031 -2.926 1.490 ----- RESID 53 (Q): -3.025 0.719 ----- -4.161 2.690 -0.117 RESID 54 (K): 9.324 -0.276 -1.817 1.663 0.380 1.776 RESID 55 (A): -0.254 -0.413 -3.316 0.728 -1.107 1.712 RESID 56 (S): -3.981 0.183 2.140 0.666 -0.599 -1.098 RESID 57 (L): 7.228 0.168 3.719 1.821 -1.102 -0.012 RESID 58 (N): 6.005 -0.447 0.438 2.498 -0.003 0.681 RESID 59 (W): -0.222 -0.075 0.851 0.349 0.023 -0.240 RESID 60 (H): -0.123 -0.523 0.915 2.792 -2.096 0.413 RESID 61 (M): -0.843 -0.222 1.390 0.909 -3.515 0.645 RESID 62 (K): 3.972 0.111 1.429 -0.230 0.117 -1.156 RESID 63 (K): -1.990 -0.752 4.084 3.061 -4.285 -0.381 RESID 64 (H): -4.835 -0.169 4.826 0.926 -3.097 -1.393 RESID 65 (D): -2.070 -0.413 0.188 2.070 -1.028 -0.978 RESID 66 (A): -6.593 0.022 -3.553 -1.360 -0.141 -0.568 RESID 67 (D): -1.300 -0.305 0.096 -0.142 -0.375 -0.250 RESID 68 (S): 0.887 -0.653 3.297 3.401 0.209 -0.053 RESID 69 (F): -1.993 -0.149 2.265 0.152 ----- -0.744 RESID 70 (Y): 0.167 0.432 -0.748 -0.975 -1.474 -0.385 RESID 71 (Q): 0.638 -0.018 1.612 0.142 4.535 0.330 RESID 72 (F): -2.328 0.147 0.099 1.115 -1.458 0.346 RESID 73 (S): -2.691 1.230 0.854 -3.112 2.307 -0.133 RESID 74 (C): 7.604 -0.384 -0.731 2.085 0.795 1.349 RESID 75 (N): ----- 0.153 -3.367 -0.073 -0.930 ----- RESID 76 (I): 3.911 -0.022 ----- -1.377 0.271 0.616 RESID 77 (C): -2.063 1.184 -2.167 -3.233 5.572 0.762 RESID 78 (G): 2.147 ----- 1.380 -1.585 ----- 0.717 RESID 79 (K): 3.003 0.148 -1.522 -2.239 2.428 0.472 RESID 80 (K): 1.513 0.868 -4.523 -3.865 3.484 0.461 RESID 81 (F): -2.940 0.314 -3.467 -4.723 5.431 1.069 RESID 82 (E): 0.264 -0.110 -2.883 -1.672 0.974 0.062 RESID 83 (K): -2.319 0.416 -2.454 -4.213 3.344 -0.349 RESID 84 (K): 8.933 -1.234 -1.131 2.060 -1.292 0.518 RESID 85 (D): -1.049 -0.345 0.517 1.984 -1.973 0.582 RESID 86 (S): -2.681 -0.655 6.753 5.698 -1.988 -0.772 RESID 87 (V): ----- -1.441 4.001 4.049 0.927 ----- RESID 88 (V): -3.833 -0.816 0.387 5.083 -0.374 -0.555 DATA CS_STAT_INFO N RMS: 4.744 ppm Count: 72 Average Difference: -0.079 +/- 4.776 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 81 Average Difference: 0.000 +/- 0.573 ppm DATA CS_STAT_INFO C RMS: 2.583 ppm Count: 72 Average Difference: -0.011 +/- 2.601 ppm DATA CS_STAT_INFO CA RMS: 2.757 ppm Count: 79 Average Difference: -0.067 +/- 2.774 ppm DATA CS_STAT_INFO CB RMS: 2.398 ppm Count: 73 Average Difference: -0.479 +/- 2.366 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 72 Average Difference: -0.174 +/- 0.822 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.942 -0.322 RESID 10 (H): CA 56.302 56.302 55.012 1.290 RESID 10 (H): CB 30.312 30.312 31.421 -1.109 RESID 11 (M): N 121.464 121.464 122.706 -1.242 RESID 11 (M): HA 4.387 4.387 4.898 -0.511 RESID 11 (M): CA 55.835 55.835 55.867 -0.032 RESID 11 (M): CB 32.794 32.794 34.285 -1.491 RESID 11 (M): H 8.178 8.178 8.102 0.076 RESID 12 (R): N 121.614 121.614 123.198 -1.584 RESID 12 (R): HA 4.244 4.244 4.298 -0.054 RESID 12 (R): CA 55.802 55.802 57.819 -2.017 RESID 12 (R): CB 31.110 31.110 30.754 0.356 RESID 12 (R): H 8.209 8.209 8.583 -0.374 RESID 13 (D): N 119.634 119.634 118.447 1.187 RESID 13 (D): HA 4.667 4.667 4.702 -0.035 RESID 13 (D): C 175.723 175.723 174.016 1.707 RESID 13 (D): CA 54.112 54.112 53.736 0.376 RESID 13 (D): CB 42.459 42.459 42.294 0.165 RESID 13 (D): H 7.858 7.858 7.629 0.229 RESID 14 (Y): N 120.932 120.932 120.337 0.595 RESID 14 (Y): HA 4.534 4.534 4.744 -0.210 RESID 14 (Y): C 174.767 174.767 176.037 -1.270 RESID 14 (Y): CA 57.521 57.521 57.570 -0.049 RESID 14 (Y): CB 38.608 38.608 42.032 -3.424 RESID 14 (Y): H 8.676 8.676 8.580 0.096 RESID 15 (I): N 124.585 124.585 123.327 1.258 RESID 15 (I): HA 4.714 4.714 4.298 0.416 RESID 15 (I): C 175.178 175.178 174.787 0.391 RESID 15 (I): CA 59.647 59.647 61.294 -1.647 RESID 15 (I): CB 39.969 39.969 39.328 0.641 RESID 15 (I): H 8.479 8.479 8.773 -0.294 RESID 16 (C): N 129.411 129.411 114.869 14.542 RESID 16 (C): HA 4.334 4.334 4.641 -0.307 RESID 16 (C): C 174.675 174.675 176.056 -1.381 RESID 16 (C): CA 61.303 61.303 56.915 4.388 RESID 16 (C): CB 30.233 30.233 29.592 0.641 RESID 16 (C): H 9.141 9.141 7.753 1.388 RESID 17 (E): N 133.830 133.830 127.350 6.480 RESID 17 (E): HA 4.200 4.200 3.081 1.119 RESID 17 (E): C 175.826 175.826 178.194 -2.368 RESID 17 (E): CA 58.616 58.616 58.988 -0.372 RESID 17 (E): CB 28.133 28.133 29.272 -1.139 RESID 17 (E): H 10.744 10.744 8.975 1.769 RESID 18 (Y): N 121.850 121.850 122.399 -0.549 RESID 18 (Y): HA 4.316 4.316 4.310 0.006 RESID 18 (Y): C 176.782 176.782 178.182 -1.400 RESID 18 (Y): CA 60.371 60.371 60.907 -0.536 RESID 18 (Y): CB 37.374 37.374 38.471 -1.097 RESID 18 (Y): H 9.190 9.190 7.601 1.589 RESID 19 (C): N 116.138 116.138 118.907 -2.769 RESID 19 (C): HA 5.111 5.111 4.269 0.842 RESID 19 (C): C 176.019 176.019 176.937 -0.918 RESID 19 (C): CA 58.721 58.721 62.003 -3.282 RESID 19 (C): CB 32.573 32.573 27.611 4.962 RESID 19 (C): H 7.999 7.999 7.737 0.262 RESID 20 (A): N 122.058 122.058 122.776 -0.718 RESID 20 (A): HA 4.140 4.140 3.654 0.486 RESID 20 (A): C 177.014 177.014 178.260 -1.246 RESID 20 (A): CA 54.584 54.584 54.955 -0.371 RESID 20 (A): CB 17.127 17.127 18.619 -1.492 RESID 20 (A): H 8.067 8.067 7.456 0.611 RESID 21 (R): N 121.286 121.286 119.560 1.726 RESID 21 (R): HA 4.003 4.003 3.992 0.011 RESID 21 (R): C 175.133 175.133 178.552 -3.419 RESID 21 (R): CA 58.236 58.236 59.265 -1.029 RESID 21 (R): CB 31.677 31.677 29.346 2.331 RESID 21 (R): H 7.947 7.947 7.900 0.047 RESID 22 (A): N 123.966 123.966 120.758 3.208 RESID 22 (A): HA 5.008 5.008 3.839 1.169 RESID 22 (A): C 175.750 175.750 179.053 -3.303 RESID 22 (A): CA 50.811 50.811 56.808 -5.997 RESID 22 (A): CB 21.928 21.928 18.652 3.276 RESID 22 (A): H 7.968 7.968 7.826 0.142 RESID 23 (F): N 118.728 118.728 120.371 -1.643 RESID 23 (F): HA 4.678 4.678 4.223 0.455 RESID 23 (F): C 173.852 173.852 178.032 -4.180 RESID 23 (F): CA 57.367 57.367 61.978 -4.611 RESID 23 (F): CB 43.458 43.458 39.188 4.270 RESID 23 (F): H 9.004 9.004 7.573 1.431 RESID 24 (K): N 119.176 119.176 116.730 2.446 RESID 24 (K): HA 4.709 4.709 4.260 0.449 RESID 24 (K): C 176.934 176.934 178.127 -1.193 RESID 24 (K): CA 56.482 56.482 58.555 -2.073 RESID 24 (K): CB 33.111 33.111 32.100 1.011 RESID 24 (K): H 9.211 9.211 8.401 0.810 RESID 25 (S): N 110.950 110.950 114.938 -3.988 RESID 25 (S): HA 4.566 4.566 4.297 0.269 RESID 25 (S): C 175.671 175.671 175.424 0.247 RESID 25 (S): CA 55.683 55.683 60.802 -5.119 RESID 25 (S): CB 66.490 66.490 63.924 2.566 RESID 25 (S): H 7.474 7.474 7.280 0.194 RESID 26 (S): N 119.411 119.411 112.596 6.815 RESID 26 (S): C 176.269 176.269 176.794 -0.525 RESID 26 (S): CA 60.616 60.616 59.996 0.620 RESID 26 (S): CB 61.758 61.758 61.341 0.417 RESID 26 (S): H 8.487 8.487 7.830 0.657 RESID 27 (H): HA 4.258 4.258 4.447 -0.189 RESID 27 (H): C 173.658 173.658 176.908 -3.250 RESID 27 (H): CA 59.581 59.581 59.057 0.524 RESID 27 (H): CB 29.913 29.913 30.024 -0.111 RESID 28 (N): N 117.126 117.126 114.060 3.066 RESID 28 (N): HA 4.216 4.216 4.794 -0.578 RESID 28 (N): CA 55.547 55.547 52.907 2.639 RESID 28 (N): CB 37.634 37.634 37.306 0.328 RESID 28 (N): H 7.681 7.681 7.608 0.073 RESID 29 (L): N 121.121 121.121 123.446 -2.325 RESID 29 (L): HA 3.177 3.177 4.076 -0.899 RESID 29 (L): C 176.205 176.205 176.782 -0.577 RESID 29 (L): CA 57.893 57.893 54.866 3.027 RESID 29 (L): H 7.300 7.300 7.556 -0.256 RESID 30 (A): N 122.058 122.058 123.418 -1.360 RESID 30 (A): HA 3.917 3.917 4.389 -0.472 RESID 30 (A): C 178.363 178.363 176.621 1.742 RESID 30 (A): CA 55.487 55.487 51.273 4.213 RESID 30 (A): CB 17.947 17.947 18.546 -0.599 RESID 30 (A): H 7.987 7.987 7.845 0.142 RESID 31 (V): N 116.442 116.442 119.123 -2.681 RESID 31 (V): HA 3.556 3.556 4.317 -0.761 RESID 31 (V): C 176.352 176.352 174.663 1.689 RESID 31 (V): CA 65.936 65.936 59.234 6.702 RESID 31 (V): CB 32.281 32.281 31.121 1.160 RESID 31 (V): H 7.636 7.636 7.226 0.410 RESID 32 (H): HA 4.125 4.125 4.465 -0.340 RESID 32 (H): C 180.696 180.696 174.577 6.119 RESID 32 (H): CA 59.377 59.377 57.316 2.062 RESID 32 (H): CB 28.332 28.332 30.173 -1.841 RESID 33 (R): N 115.795 115.795 115.198 0.597 RESID 33 (R): HA 3.658 3.658 4.684 -1.026 RESID 33 (R): C 178.735 178.735 174.030 4.705 RESID 33 (R): CA 60.012 60.012 56.044 3.968 RESID 33 (R): CB 31.144 31.144 33.804 -2.660 RESID 33 (R): H 8.633 8.633 7.746 0.887 RESID 34 (M): N 115.672 115.672 120.753 -5.081 RESID 34 (M): HA 4.211 4.211 4.999 -0.788 RESID 34 (M): C 176.427 176.427 175.188 1.239 RESID 34 (M): CA 57.866 57.866 54.555 3.311 RESID 34 (M): CB 32.221 32.221 35.741 -3.520 RESID 34 (M): H 7.057 7.057 8.501 -1.444 RESID 35 (I): N 116.381 116.381 129.227 -12.846 RESID 35 (I): HA 3.904 3.904 4.227 -0.323 RESID 35 (I): C 177.504 177.504 174.923 2.581 RESID 35 (I): CA 63.402 63.402 61.359 2.043 RESID 35 (I): CB 37.724 37.724 38.485 -0.761 RESID 35 (I): H 7.811 7.811 8.829 -1.018 RESID 36 (H): N 117.423 117.423 127.899 -10.476 RESID 36 (H): HA 4.481 4.481 4.844 -0.363 RESID 36 (H): C 178.413 178.413 173.804 4.609 RESID 36 (H): CA 55.260 55.260 55.487 -0.227 RESID 36 (H): CB 28.066 28.066 30.141 -2.075 RESID 36 (H): H 7.247 7.247 8.797 -1.550 RESID 37 (T): N 110.804 110.804 117.891 -7.087 RESID 37 (T): HA 4.160 4.160 4.417 -0.257 RESID 37 (T): C 177.179 177.179 174.367 2.812 RESID 37 (T): CA 62.791 62.791 62.712 0.079 RESID 37 (T): CB 69.712 69.712 71.408 -1.696 RESID 37 (T): H 7.553 7.553 8.132 -0.579 RESID 38 (G): N 110.842 110.842 109.713 1.129 RESID 38 (G): C 175.821 175.821 175.546 0.275 RESID 38 (G): CA 45.403 45.403 43.234 2.169 RESID 38 (G): H 8.195 8.195 7.955 0.240 RESID 39 (E): N 120.441 120.441 125.037 -4.596 RESID 39 (E): HA 4.238 4.238 4.292 -0.054 RESID 39 (E): C 175.390 175.390 174.489 0.901 RESID 39 (E): CA 56.572 56.572 57.573 -1.001 RESID 39 (E): H 7.953 7.953 8.936 -0.983 RESID 40 (K): N 123.624 123.624 127.307 -3.683 RESID 40 (K): HA 4.534 4.534 4.779 -0.245 RESID 40 (K): C 174.124 174.124 173.794 0.330 RESID 40 (K): CA 54.236 54.236 55.683 -1.447 RESID 40 (K): CB 32.769 32.769 35.761 -2.992 RESID 40 (K): H 8.321 8.321 7.729 0.592 RESID 41 (P): HA 4.404 4.404 4.886 -0.482 RESID 41 (P): C 176.103 176.103 175.914 0.189 RESID 41 (P): CA 63.174 63.174 62.630 0.544 RESID 41 (P): CB 32.306 32.306 32.368 -0.062 RESID 42 (L): N 122.177 122.177 126.669 -4.492 RESID 42 (L): HA 4.381 4.381 4.524 -0.143 RESID 42 (L): CA 54.626 54.626 51.869 2.757 RESID 42 (L): CB 42.719 42.719 44.302 -1.583 RESID 42 (L): H 8.293 8.293 8.308 -0.015 RESID 43 (Q): N 119.188 119.188 119.361 -0.173 RESID 43 (Q): HA 5.181 5.181 4.383 0.798 RESID 43 (Q): C 176.325 176.325 175.504 0.821 RESID 43 (Q): CA 53.898 53.898 56.559 -2.661 RESID 43 (Q): CB 32.969 32.969 29.533 3.436 RESID 43 (Q): H 8.180 8.180 8.604 -0.424 RESID 44 (C): N 127.346 127.346 119.714 7.632 RESID 44 (C): HA 4.453 4.453 4.668 -0.215 RESID 44 (C): C 175.677 175.677 175.123 0.554 RESID 44 (C): CA 59.437 59.437 57.587 1.850 RESID 44 (C): CB 30.721 30.721 28.078 2.643 RESID 44 (C): H 9.299 9.299 7.531 1.768 RESID 45 (E): N 131.846 131.846 125.020 6.826 RESID 45 (E): HA 4.178 4.178 4.088 0.090 RESID 45 (E): C 174.655 174.655 177.641 -2.986 RESID 45 (E): CA 58.342 58.342 59.330 -0.988 RESID 45 (E): CB 29.819 29.819 28.873 0.946 RESID 45 (E): H 9.602 9.602 9.072 0.530 RESID 46 (I): N 121.898 121.898 118.638 3.260 RESID 46 (I): HA 3.840 3.840 4.044 -0.204 RESID 46 (I): C 177.404 177.404 178.376 -0.972 RESID 46 (I): CA 63.494 63.494 63.980 -0.486 RESID 46 (I): CB 38.461 38.461 36.844 1.617 RESID 46 (I): H 8.973 8.973 8.725 0.248 RESID 47 (C): N 117.274 117.274 118.924 -1.650 RESID 47 (C): HA 5.231 5.231 4.404 0.827 RESID 47 (C): C 176.087 176.087 176.946 -0.859 RESID 47 (C): CA 58.455 58.455 61.837 -3.382 RESID 47 (C): CB 33.590 33.590 27.903 5.687 RESID 47 (C): H 8.432 8.432 7.467 0.965 RESID 48 (G): N 112.655 112.655 110.224 2.431 RESID 48 (G): C 177.177 177.177 176.838 0.339 RESID 48 (G): CA 46.253 46.253 48.188 -1.935 RESID 48 (G): H 8.016 8.016 7.691 0.325 RESID 49 (F): N 125.000 125.000 120.283 4.717 RESID 49 (F): HA 4.272 4.272 4.115 0.157 RESID 49 (F): C 176.313 176.313 178.139 -1.826 RESID 49 (F): CA 59.750 59.750 61.387 -1.637 RESID 49 (F): CB 41.278 41.278 38.310 2.968 RESID 49 (F): H 8.333 8.333 8.646 -0.313 RESID 50 (T): N 118.297 118.297 112.830 5.467 RESID 50 (T): HA 5.150 5.150 4.168 0.982 RESID 50 (T): C 173.480 173.480 176.696 -3.216 RESID 50 (T): CA 59.186 59.186 65.421 -6.235 RESID 50 (T): CB 71.954 71.954 68.584 3.370 RESID 50 (T): H 7.336 7.336 7.590 -0.254 RESID 51 (C): N 115.101 115.101 120.698 -5.597 RESID 51 (C): HA 4.540 4.540 3.875 0.665 RESID 51 (C): C 173.381 173.381 177.107 -3.726 RESID 51 (C): CA 56.305 56.305 63.196 -6.891 RESID 51 (C): CB 30.578 30.578 28.059 2.519 RESID 51 (C): H 8.318 8.318 8.305 0.013 RESID 52 (R): HA 4.566 4.566 4.340 0.226 RESID 52 (R): C 172.494 172.494 177.774 -5.280 RESID 52 (R): CA 56.923 56.923 58.552 -1.629 RESID 52 (R): CB 31.891 31.891 29.760 2.131 RESID 53 (Q): N 115.534 115.534 119.189 -3.655 RESID 53 (Q): HA 4.719 4.719 4.013 0.706 RESID 53 (Q): CA 54.637 54.637 58.573 -3.936 RESID 53 (Q): CB 30.904 30.904 28.099 2.805 RESID 53 (Q): H 7.649 7.649 7.627 0.022 RESID 54 (K): N 127.065 127.065 117.026 10.039 RESID 54 (K): HA 3.771 3.771 4.079 -0.308 RESID 54 (K): C 176.035 176.035 178.474 -2.439 RESID 54 (K): CA 59.833 59.833 58.535 1.298 RESID 54 (K): CB 32.087 32.087 32.309 -0.222 RESID 54 (K): H 9.132 9.132 7.567 1.565 RESID 55 (A): N 120.230 120.230 119.296 0.934 RESID 55 (A): HA 4.135 4.135 4.265 -0.130 RESID 55 (A): C 176.728 176.728 178.723 -1.995 RESID 55 (A): CA 55.456 55.456 53.090 2.366 RESID 55 (A): CB 18.224 18.224 18.868 -0.644 RESID 55 (A): H 9.016 9.016 7.202 1.814 RESID 56 (S): N 112.225 112.225 115.150 -2.925 RESID 56 (S): HA 4.509 4.509 4.265 0.244 RESID 56 (S): C 178.309 178.309 175.265 3.044 RESID 56 (S): CA 61.172 61.172 59.512 1.660 RESID 56 (S): CB 62.925 62.925 63.256 -0.331 RESID 56 (S): H 7.097 7.097 7.799 -0.702 RESID 57 (L): N 126.317 126.317 119.630 6.687 RESID 57 (L): HA 4.327 4.327 4.162 0.165 RESID 57 (L): C 180.642 180.642 176.854 3.788 RESID 57 (L): CA 58.038 58.038 56.173 1.865 RESID 57 (L): CB 41.443 41.443 42.007 -0.564 RESID 57 (L): H 7.667 7.667 7.536 0.131 RESID 58 (N): N 118.325 118.325 115.689 2.636 RESID 58 (N): HA 4.364 4.364 4.566 -0.202 RESID 58 (N): C 176.770 176.770 175.420 1.350 RESID 58 (N): CA 56.457 56.457 53.285 3.171 RESID 58 (N): CB 37.852 37.852 37.592 0.260 RESID 58 (N): H 8.533 8.533 7.985 0.548 RESID 59 (W): N 119.802 119.802 122.199 -2.397 RESID 59 (W): HA 4.349 4.349 4.331 0.018 RESID 59 (W): C 178.160 178.160 176.530 1.630 RESID 59 (W): CA 60.432 60.432 59.241 1.191 RESID 59 (W): CB 29.304 29.304 29.138 0.166 RESID 59 (W): H 7.914 7.914 8.359 -0.445 RESID 60 (H): N 119.175 119.175 117.210 1.965 RESID 60 (H): HA 3.675 3.675 4.499 -0.824 RESID 60 (H): C 174.721 174.721 176.267 -1.546 RESID 60 (H): CA 60.038 60.038 57.030 3.008 RESID 60 (H): CB 28.143 28.143 29.981 -1.838 RESID 60 (H): H 8.131 8.131 7.998 0.133 RESID 61 (M): N 114.602 114.602 116.041 -1.439 RESID 61 (M): HA 4.127 4.127 4.062 0.065 RESID 61 (M): C 178.337 178.337 177.342 0.995 RESID 61 (M): CA 57.177 57.177 59.236 -2.059 RESID 61 (M): CB 30.085 30.085 33.335 -3.250 RESID 61 (M): H 8.448 8.448 7.969 0.479 RESID 62 (K): N 118.858 118.858 114.068 4.790 RESID 62 (K): HA 3.998 3.998 3.805 0.193 RESID 62 (K): C 176.716 176.716 175.310 1.406 RESID 62 (K): CA 58.512 58.512 58.286 0.226 RESID 62 (K): CB 31.694 31.694 32.024 -0.330 RESID 62 (K): H 7.285 7.285 8.111 -0.826 RESID 63 (K): N 117.683 117.683 117.397 0.286 RESID 63 (K): HA 3.793 3.793 4.574 -0.781 RESID 63 (K): C 179.150 179.150 174.554 4.596 RESID 63 (K): CA 57.827 57.827 55.446 2.381 RESID 63 (K): CB 31.272 31.272 36.331 -5.059 RESID 63 (K): H 7.516 7.516 7.856 -0.340 RESID 64 (H): N 115.200 115.200 120.272 -5.072 RESID 64 (H): HA 4.708 4.708 4.886 -0.178 RESID 64 (H): C 178.727 178.727 173.223 5.504 RESID 64 (H): CA 55.628 55.628 54.912 0.716 RESID 64 (H): CB 28.782 28.782 32.361 -3.579 RESID 64 (H): H 7.155 7.155 8.461 -1.306 RESID 65 (D): N 120.441 120.441 124.300 -3.859 RESID 65 (D): HA 4.503 4.503 4.929 -0.426 RESID 65 (D): C 177.648 177.648 176.562 1.086 RESID 65 (D): CA 55.296 55.296 53.649 1.647 RESID 65 (D): CB 41.122 41.122 43.354 -2.232 RESID 65 (D): H 7.653 7.653 8.786 -1.133 RESID 66 (A): N 123.184 123.184 129.026 -5.842 RESID 66 (A): HA 4.141 4.141 4.157 -0.016 RESID 66 (A): C 175.172 175.172 178.506 -3.334 RESID 66 (A): CA 53.693 53.693 54.742 -1.049 RESID 66 (A): CB 19.049 19.049 19.134 -0.085 RESID 66 (A): H 8.088 8.088 8.474 -0.386 RESID 67 (D): N 117.608 117.608 118.906 -1.298 RESID 67 (D): HA 4.175 4.175 4.495 -0.320 RESID 67 (D): C 176.687 176.687 176.613 0.074 RESID 67 (D): CA 54.842 54.842 54.811 0.031 RESID 67 (D): CB 40.957 40.957 41.304 -0.347 RESID 67 (D): H 7.999 7.999 8.255 -0.256 RESID 68 (S): N 114.794 114.794 114.158 0.636 RESID 68 (S): HA 4.145 4.145 4.795 -0.650 RESID 68 (S): C 178.056 178.056 174.710 3.346 RESID 68 (S): CA 59.397 59.397 56.060 3.337 RESID 68 (S): CB 63.682 63.682 63.245 0.437 RESID 68 (S): H 7.797 7.797 7.944 -0.147 RESID 69 (F): N 120.277 120.277 122.200 -1.923 RESID 69 (F): HA 4.474 4.474 4.704 -0.230 RESID 69 (F): C 176.959 176.959 174.641 2.318 RESID 69 (F): CA 58.048 58.048 57.696 0.352 RESID 69 (F): H 7.850 7.850 8.610 -0.760 RESID 70 (Y): N 121.023 121.023 119.974 1.049 RESID 70 (Y): HA 4.494 4.494 3.996 0.498 RESID 70 (Y): C 174.330 174.330 175.175 -0.845 RESID 70 (Y): CA 56.491 56.491 57.389 -0.898 RESID 70 (Y): CB 37.727 37.727 39.475 -1.748 RESID 70 (Y): H 7.818 7.818 8.066 -0.248 RESID 71 (Q): N 119.046 119.046 118.774 0.272 RESID 71 (Q): HA 4.085 4.085 4.188 -0.103 RESID 71 (Q): C 175.830 175.830 174.255 1.575 RESID 71 (Q): CA 56.485 56.485 56.486 -0.001 RESID 71 (Q): CB 30.291 30.291 26.012 4.279 RESID 71 (Q): H 8.352 8.352 7.913 0.439 RESID 72 (F): N 117.779 117.779 118.873 -1.094 RESID 72 (F): HA 4.850 4.850 4.748 0.102 RESID 72 (F): C 176.323 176.323 176.038 0.285 RESID 72 (F): CA 57.157 57.157 56.309 0.848 RESID 72 (F): CB 41.106 41.106 42.374 -1.268 RESID 72 (F): H 7.901 7.901 7.859 0.042 RESID 73 (S): N 114.707 114.707 116.724 -2.017 RESID 73 (S): HA 5.469 5.469 4.309 1.160 RESID 73 (S): C 175.151 175.151 174.125 1.026 RESID 73 (S): CA 57.026 57.026 59.696 -2.670 RESID 73 (S): CB 65.963 65.963 63.641 2.322 RESID 73 (S): H 8.744 8.744 8.828 -0.084 RESID 74 (C): N 124.143 124.143 115.382 8.761 RESID 74 (C): HA 4.391 4.391 4.865 -0.474 RESID 74 (C): C 174.848 174.848 174.224 0.624 RESID 74 (C): CA 59.743 59.743 57.782 1.962 RESID 74 (C): CB 30.581 30.581 29.620 0.961 RESID 74 (C): H 9.154 9.154 7.484 1.670 RESID 75 (N): HA 4.501 4.501 3.916 0.585 RESID 75 (N): C 173.664 173.664 176.788 -3.124 RESID 75 (N): CA 55.316 55.316 55.322 -0.006 RESID 75 (N): CB 36.774 36.774 38.083 -1.308 RESID 76 (I): N 123.143 123.143 119.564 3.579 RESID 76 (I): HA 3.908 3.908 3.847 0.061 RESID 76 (I): CA 63.223 63.223 64.647 -1.424 RESID 76 (I): CB 38.269 38.269 37.737 0.532 RESID 76 (I): H 8.921 8.921 8.245 0.676 RESID 77 (C): N 116.298 116.298 118.317 -2.019 RESID 77 (C): HA 5.159 5.159 3.947 1.212 RESID 77 (C): C 174.401 174.401 176.720 -2.319 RESID 77 (C): CA 58.394 58.394 61.861 -3.467 RESID 77 (C): CB 32.743 32.743 26.927 5.816 RESID 77 (C): H 8.243 8.243 7.390 0.853 RESID 78 (G): N 113.607 113.607 111.409 2.198 RESID 78 (G): C 176.862 176.862 176.373 0.489 RESID 78 (G): CA 46.321 46.321 49.002 -2.682 RESID 78 (G): H 8.060 8.060 7.066 0.994 RESID 79 (K): N 123.134 123.134 120.346 2.788 RESID 79 (K): HA 3.950 3.950 3.809 0.141 RESID 79 (K): C 176.484 176.484 178.348 -1.864 RESID 79 (K): CA 58.342 58.342 60.161 -1.819 RESID 79 (K): CB 33.770 33.770 31.014 2.756 RESID 79 (K): H 7.977 7.977 8.224 -0.247 RESID 80 (K): N 121.440 121.440 119.482 1.958 RESID 80 (K): HA 4.884 4.884 4.022 0.862 RESID 80 (K): C 173.961 173.961 178.390 -4.429 RESID 80 (K): CA 55.524 55.524 59.260 -3.736 RESID 80 (K): CB 35.024 35.024 31.666 3.358 RESID 80 (K): H 7.918 7.918 7.586 0.332 RESID 81 (F): N 116.724 116.724 119.987 -3.263 RESID 81 (F): HA 4.598 4.598 4.324 0.274 RESID 81 (F): C 174.541 174.541 177.955 -3.414 RESID 81 (F): CA 57.359 57.359 61.833 -4.474 RESID 81 (F): CB 44.738 44.738 39.366 5.372 RESID 81 (F): H 8.725 8.725 8.099 0.626 RESID 82 (E): N 120.474 120.474 120.028 0.446 RESID 82 (E): HA 4.155 4.155 4.247 -0.092 RESID 82 (E): C 175.832 175.832 178.782 -2.950 RESID 82 (E): CA 57.900 57.900 59.615 -1.715 RESID 82 (E): CB 30.829 30.829 29.727 1.102 RESID 82 (E): H 8.775 8.775 8.493 0.282 RESID 83 (K): N 114.607 114.607 117.101 -2.494 RESID 83 (K): HA 4.607 4.607 4.157 0.450 RESID 83 (K): C 174.585 174.585 177.187 -2.602 RESID 83 (K): CA 54.369 54.369 58.820 -4.451 RESID 83 (K): CB 35.540 35.540 32.167 3.373 RESID 83 (K): H 7.547 7.547 7.983 -0.436 RESID 84 (K): N 124.921 124.921 116.685 8.236 RESID 84 (K): HA 3.073 3.073 4.317 -1.244 RESID 84 (K): C 176.545 176.545 177.927 -1.382 RESID 84 (K): CA 59.680 59.680 57.840 1.840 RESID 84 (K): CB 31.920 31.920 33.482 -1.562 RESID 84 (K): H 8.162 8.162 7.560 0.602 RESID 85 (D): N 116.468 116.468 116.938 -0.470 RESID 85 (D): HA 4.192 4.192 4.557 -0.365 RESID 85 (D): C 176.385 176.385 175.505 0.880 RESID 85 (D): CA 56.789 56.789 54.572 2.217 RESID 85 (D): CB 39.780 39.780 41.846 -2.066 RESID 85 (D): H 8.682 8.682 8.031 0.651 RESID 86 (S): N 114.601 114.601 117.124 -2.523 RESID 86 (S): HA 4.183 4.183 4.836 -0.653 RESID 86 (S): C 179.169 179.169 172.386 6.783 RESID 86 (S): CA 60.939 60.939 55.286 5.653 RESID 86 (S): CB 62.823 62.823 64.750 -1.927 RESID 86 (S): H 7.200 7.200 7.841 -0.641 RESID 87 (V): HA 2.698 2.698 4.231 -1.533 RESID 87 (V): C 178.806 178.806 174.775 4.031 RESID 87 (V): CA 66.028 66.028 62.215 3.813 RESID 87 (V): CB 31.461 31.461 30.359 1.102 RESID 88 (V): N 120.424 120.424 121.883 -1.459 RESID 88 (V): HA 3.485 3.485 4.327 -0.842 RESID 88 (V): C 176.208 176.208 174.796 1.412 RESID 88 (V): CA 66.735 66.735 61.363 5.372 RESID 88 (V): CB 31.948 31.948 33.714 -1.766 RESID 88 (V): H 7.190 7.190 7.759 -0.569 N HA C CA CB H RESID 11 (M): -1.242 -0.511 ----- -0.032 -1.491 0.076 RESID 12 (R): -1.584 -0.054 ----- -2.017 0.356 -0.374 RESID 13 (D): 1.187 -0.035 1.707 0.376 0.165 0.229 RESID 14 (Y): 0.595 -0.210 -1.270 -0.049 -3.424 0.096 RESID 15 (I): 1.258 0.416 0.391 -1.647 0.641 -0.294 RESID 16 (C): 14.542 -0.307 -1.381 4.388 0.641 1.388 RESID 17 (E): 6.480 1.119 -2.368 -0.372 -1.139 1.769 RESID 18 (Y): -0.549 0.006 -1.400 -0.536 -1.097 1.589 RESID 19 (C): -2.769 0.842 -0.918 -3.282 4.962 0.262 RESID 20 (A): -0.718 0.486 -1.246 -0.371 -1.492 0.611 RESID 21 (R): 1.726 0.011 -3.419 -1.029 2.331 0.047 RESID 22 (A): 3.208 1.169 -3.303 -5.997 3.276 0.142 RESID 23 (F): -1.643 0.455 -4.180 -4.611 4.270 1.431 RESID 24 (K): 2.446 0.449 -1.193 -2.073 1.011 0.810 RESID 25 (S): -3.988 0.269 0.247 -5.119 2.566 0.194 RESID 26 (S): 6.815 ----- -0.525 0.620 0.417 0.657 RESID 27 (H): ----- -0.189 -3.250 0.524 -0.111 ----- RESID 28 (N): 3.066 -0.578 ----- 2.639 0.328 0.073 RESID 29 (L): -2.325 -0.899 -0.577 3.027 ----- -0.256 RESID 30 (A): -1.360 -0.472 1.742 4.213 -0.599 0.142 RESID 31 (V): -2.681 -0.761 1.689 6.702 1.160 0.410 RESID 32 (H): ----- -0.340 6.119 2.062 -1.841 ----- RESID 33 (R): 0.597 -1.026 4.705 3.968 -2.660 0.887 RESID 34 (M): -5.081 -0.788 1.239 3.311 -3.520 -1.444 RESID 35 (I): -12.846 -0.323 2.581 2.043 -0.761 -1.018 RESID 36 (H): -10.476 -0.363 4.609 -0.227 -2.075 -1.550 RESID 37 (T): -7.087 -0.257 2.812 0.079 -1.696 -0.579 RESID 38 (G): 1.129 ----- 0.275 2.169 ----- 0.240 RESID 39 (E): -4.596 -0.054 0.901 -1.001 ----- -0.983 RESID 40 (K): -3.683 -0.245 0.330 -1.447 -2.992 0.592 RESID 41 (P): ----- -0.482 0.189 0.544 -0.062 ----- RESID 42 (L): -4.492 -0.143 ----- 2.757 -1.583 -0.015 RESID 43 (Q): -0.173 0.798 0.821 -2.661 3.436 -0.424 RESID 44 (C): 7.632 -0.215 0.554 1.850 2.643 1.768 RESID 45 (E): 6.826 0.090 -2.986 -0.988 0.946 0.530 RESID 46 (I): 3.260 -0.204 -0.972 -0.486 1.617 0.248 RESID 47 (C): -1.650 0.827 -0.859 -3.382 5.687 0.965 RESID 48 (G): 2.431 ----- 0.339 -1.935 ----- 0.325 RESID 49 (F): 4.717 0.157 -1.826 -1.637 2.968 -0.313 RESID 50 (T): 5.467 0.982 -3.216 -6.235 3.370 -0.254 RESID 51 (C): -5.597 0.665 -3.726 -6.891 2.519 0.013 RESID 52 (R): ----- 0.226 -5.280 -1.629 2.131 ----- RESID 53 (Q): -3.655 0.706 ----- -3.936 2.805 0.022 RESID 54 (K): 10.039 -0.308 -2.439 1.298 -0.222 1.565 RESID 55 (A): 0.934 -0.130 -1.995 2.366 -0.644 1.814 RESID 56 (S): -2.925 0.244 3.044 1.660 -0.331 -0.702 RESID 57 (L): 6.687 0.165 3.788 1.865 -0.564 0.131 RESID 58 (N): 2.636 -0.202 1.350 3.171 0.260 0.548 RESID 59 (W): -2.397 0.018 1.630 1.191 0.166 -0.445 RESID 60 (H): 1.965 -0.824 -1.546 3.008 -1.838 0.133 RESID 61 (M): -1.439 0.065 0.995 -2.059 -3.250 0.479 RESID 62 (K): 4.790 0.193 1.406 0.226 -0.330 -0.826 RESID 63 (K): 0.286 -0.781 4.596 2.381 -5.059 -0.340 RESID 64 (H): -5.072 -0.178 5.504 0.716 -3.579 -1.306 RESID 65 (D): -3.859 -0.426 1.086 1.647 -2.232 -1.133 RESID 66 (A): -5.842 -0.016 -3.334 -1.049 -0.085 -0.386 RESID 67 (D): -1.298 -0.320 0.074 0.031 -0.347 -0.256 RESID 68 (S): 0.636 -0.650 3.346 3.337 0.437 -0.147 RESID 69 (F): -1.923 -0.230 2.318 0.352 ----- -0.760 RESID 70 (Y): 1.049 0.498 -0.845 -0.898 -1.748 -0.248 RESID 71 (Q): 0.272 -0.103 1.575 -0.001 4.279 0.439 RESID 72 (F): -1.094 0.102 0.285 0.848 -1.268 0.042 RESID 73 (S): -2.017 1.160 1.026 -2.670 2.322 -0.084 RESID 74 (C): 8.761 -0.474 0.624 1.962 0.961 1.670 RESID 75 (N): ----- 0.585 -3.124 -0.006 -1.308 ----- RESID 76 (I): 3.579 0.061 ----- -1.424 0.532 0.676 RESID 77 (C): -2.019 1.212 -2.319 -3.467 5.816 0.853 RESID 78 (G): 2.198 ----- 0.489 -2.682 ----- 0.994 RESID 79 (K): 2.788 0.141 -1.864 -1.819 2.756 -0.247 RESID 80 (K): 1.958 0.862 -4.429 -3.736 3.358 0.332 RESID 81 (F): -3.263 0.274 -3.414 -4.474 5.372 0.626 RESID 82 (E): 0.446 -0.092 -2.950 -1.715 1.102 0.282 RESID 83 (K): -2.494 0.450 -2.602 -4.451 3.373 -0.436 RESID 84 (K): 8.236 -1.244 -1.382 1.840 -1.562 0.602 RESID 85 (D): -0.470 -0.365 0.880 2.217 -2.066 0.651 RESID 86 (S): -2.523 -0.653 6.783 5.653 -1.927 -0.641 RESID 87 (V): ----- -1.533 4.031 3.813 1.102 ----- RESID 88 (V): -1.459 -0.842 1.412 5.372 -1.766 -0.569 DATA CS_STAT_INFO N RMS: 4.554 ppm Count: 72 Average Difference: -0.172 +/- 4.582 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 81 Average Difference: 0.032 +/- 0.567 ppm DATA CS_STAT_INFO C RMS: 2.638 ppm Count: 72 Average Difference: -0.019 +/- 2.657 ppm DATA CS_STAT_INFO CA RMS: 2.823 ppm Count: 79 Average Difference: 0.032 +/- 2.841 ppm DATA CS_STAT_INFO CB RMS: 2.410 ppm Count: 73 Average Difference: -0.333 +/- 2.404 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 72 Average Difference: -0.157 +/- 0.769 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.966 -0.346 RESID 10 (H): CA 56.302 56.302 54.667 1.635 RESID 10 (H): CB 30.312 30.312 31.831 -1.518 RESID 11 (M): N 121.464 121.464 124.176 -2.712 RESID 11 (M): HA 4.387 4.387 4.794 -0.407 RESID 11 (M): CA 55.835 55.835 55.648 0.187 RESID 11 (M): CB 32.794 32.794 34.521 -1.727 RESID 11 (M): H 8.178 8.178 8.154 0.024 RESID 12 (R): N 121.614 121.614 120.482 1.132 RESID 12 (R): HA 4.244 4.244 4.708 -0.464 RESID 12 (R): CA 55.802 55.802 56.415 -0.613 RESID 12 (R): CB 31.110 31.110 31.380 -0.270 RESID 12 (R): H 8.209 8.209 8.919 -0.710 RESID 13 (D): N 119.634 119.634 120.028 -0.394 RESID 13 (D): HA 4.667 4.667 4.803 -0.136 RESID 13 (D): C 175.723 175.723 174.019 1.704 RESID 13 (D): CA 54.112 54.112 53.819 0.293 RESID 13 (D): CB 42.459 42.459 42.273 0.186 RESID 13 (D): H 7.858 7.858 7.705 0.153 RESID 14 (Y): N 120.932 120.932 120.387 0.545 RESID 14 (Y): HA 4.534 4.534 4.811 -0.277 RESID 14 (Y): C 174.767 174.767 176.046 -1.279 RESID 14 (Y): CA 57.521 57.521 57.822 -0.301 RESID 14 (Y): CB 38.608 38.608 42.638 -4.030 RESID 14 (Y): H 8.676 8.676 8.839 -0.163 RESID 15 (I): N 124.585 124.585 120.114 4.471 RESID 15 (I): HA 4.714 4.714 4.316 0.398 RESID 15 (I): C 175.178 175.178 175.429 -0.251 RESID 15 (I): CA 59.647 59.647 61.862 -2.216 RESID 15 (I): CB 39.969 39.969 38.646 1.323 RESID 15 (I): H 8.479 8.479 8.491 -0.012 RESID 16 (C): N 129.411 129.411 116.116 13.295 RESID 16 (C): HA 4.334 4.334 4.662 -0.328 RESID 16 (C): C 174.675 174.675 174.750 -0.075 RESID 16 (C): CA 61.303 61.303 58.147 3.156 RESID 16 (C): CB 30.233 30.233 31.065 -0.832 RESID 16 (C): H 9.141 9.141 7.828 1.313 RESID 17 (E): N 133.830 133.830 123.172 10.658 RESID 17 (E): HA 4.200 4.200 3.711 0.489 RESID 17 (E): C 175.826 175.826 177.792 -1.966 RESID 17 (E): CA 58.616 58.616 59.089 -0.473 RESID 17 (E): CB 28.133 28.133 29.224 -1.091 RESID 17 (E): H 10.744 10.744 8.796 1.948 RESID 18 (Y): N 121.850 121.850 120.904 0.946 RESID 18 (Y): HA 4.316 4.316 4.316 -0.000 RESID 18 (Y): C 176.782 176.782 178.241 -1.459 RESID 18 (Y): CA 60.371 60.371 61.873 -1.502 RESID 18 (Y): CB 37.374 37.374 38.201 -0.827 RESID 18 (Y): H 9.190 9.190 8.287 0.903 RESID 19 (C): N 116.138 116.138 118.668 -2.530 RESID 19 (C): HA 5.111 5.111 4.306 0.805 RESID 19 (C): C 176.019 176.019 177.004 -0.985 RESID 19 (C): CA 58.721 58.721 61.484 -2.763 RESID 19 (C): CB 32.573 32.573 27.788 4.785 RESID 19 (C): H 7.999 7.999 7.630 0.369 RESID 20 (A): N 122.058 122.058 122.055 0.003 RESID 20 (A): HA 4.140 4.140 3.622 0.518 RESID 20 (A): C 177.014 177.014 178.574 -1.560 RESID 20 (A): CA 54.584 54.584 54.691 -0.107 RESID 20 (A): CB 17.127 17.127 18.428 -1.301 RESID 20 (A): H 8.067 8.067 7.362 0.705 RESID 21 (R): N 121.286 121.286 119.866 1.420 RESID 21 (R): HA 4.003 4.003 4.030 -0.027 RESID 21 (R): C 175.133 175.133 178.459 -3.326 RESID 21 (R): CA 58.236 58.236 59.212 -0.976 RESID 21 (R): CB 31.677 31.677 29.368 2.309 RESID 21 (R): H 7.947 7.947 7.902 0.045 RESID 22 (A): N 123.966 123.966 120.939 3.027 RESID 22 (A): HA 5.008 5.008 3.821 1.187 RESID 22 (A): C 175.750 175.750 179.385 -3.635 RESID 22 (A): CA 50.811 50.811 56.136 -5.325 RESID 22 (A): CB 21.928 21.928 18.068 3.860 RESID 22 (A): H 7.968 7.968 7.542 0.426 RESID 23 (F): N 118.728 118.728 120.429 -1.701 RESID 23 (F): HA 4.678 4.678 4.162 0.516 RESID 23 (F): C 173.852 173.852 177.326 -3.474 RESID 23 (F): CA 57.367 57.367 61.787 -4.420 RESID 23 (F): CB 43.458 43.458 39.380 4.078 RESID 23 (F): H 9.004 9.004 7.933 1.071 RESID 24 (K): N 119.176 119.176 115.999 3.177 RESID 24 (K): HA 4.709 4.709 4.357 0.352 RESID 24 (K): C 176.934 176.934 178.579 -1.645 RESID 24 (K): CA 56.482 56.482 58.212 -1.730 RESID 24 (K): CB 33.111 33.111 32.285 0.826 RESID 24 (K): H 9.211 9.211 8.152 1.059 RESID 25 (S): N 110.950 110.950 117.017 -6.067 RESID 25 (S): HA 4.566 4.566 4.245 0.321 RESID 25 (S): C 175.671 175.671 175.385 0.286 RESID 25 (S): CA 55.683 55.683 61.161 -5.478 RESID 25 (S): CB 66.490 66.490 63.488 3.002 RESID 25 (S): H 7.474 7.474 7.304 0.170 RESID 26 (S): N 119.411 119.411 111.970 7.441 RESID 26 (S): C 176.269 176.269 175.770 0.499 RESID 26 (S): CA 60.616 60.616 59.987 0.629 RESID 26 (S): CB 61.758 61.758 61.092 0.666 RESID 26 (S): H 8.487 8.487 7.551 0.936 RESID 27 (H): HA 4.258 4.258 4.417 -0.159 RESID 27 (H): C 173.658 173.658 176.629 -2.971 RESID 27 (H): CA 59.581 59.581 56.743 2.838 RESID 27 (H): CB 29.913 29.913 28.806 1.107 RESID 28 (N): N 117.126 117.126 116.614 0.512 RESID 28 (N): HA 4.216 4.216 4.659 -0.443 RESID 28 (N): CA 55.547 55.547 52.717 2.830 RESID 28 (N): CB 37.634 37.634 37.338 0.296 RESID 28 (N): H 7.681 7.681 7.609 0.072 RESID 29 (L): N 121.121 121.121 120.938 0.183 RESID 29 (L): HA 3.177 3.177 4.134 -0.957 RESID 29 (L): C 176.205 176.205 176.830 -0.625 RESID 29 (L): CA 57.893 57.893 54.496 3.397 RESID 29 (L): H 7.300 7.300 7.292 0.008 RESID 30 (A): N 122.058 122.058 118.629 3.429 RESID 30 (A): HA 3.917 3.917 3.870 0.047 RESID 30 (A): C 178.363 178.363 176.717 1.646 RESID 30 (A): CA 55.487 55.487 53.722 1.765 RESID 30 (A): CB 17.947 17.947 17.742 0.205 RESID 30 (A): H 7.987 7.987 8.314 -0.327 RESID 31 (V): N 116.442 116.442 119.546 -3.104 RESID 31 (V): HA 3.556 3.556 4.516 -0.960 RESID 31 (V): C 176.352 176.352 174.866 1.486 RESID 31 (V): CA 65.936 65.936 59.480 6.456 RESID 31 (V): CB 32.281 32.281 32.049 0.232 RESID 31 (V): H 7.636 7.636 7.520 0.116 RESID 32 (H): HA 4.125 4.125 4.423 -0.298 RESID 32 (H): C 180.696 180.696 175.067 5.629 RESID 32 (H): CA 59.377 59.377 57.050 2.328 RESID 32 (H): CB 28.332 28.332 30.297 -1.964 RESID 33 (R): N 115.795 115.795 119.221 -3.426 RESID 33 (R): HA 3.658 3.658 4.706 -1.048 RESID 33 (R): C 178.735 178.735 173.972 4.763 RESID 33 (R): CA 60.012 60.012 56.014 3.998 RESID 33 (R): CB 31.144 31.144 30.341 0.803 RESID 33 (R): H 8.633 8.633 8.199 0.434 RESID 34 (M): N 115.672 115.672 118.757 -3.085 RESID 34 (M): HA 4.211 4.211 5.221 -1.010 RESID 34 (M): C 176.427 176.427 175.344 1.083 RESID 34 (M): CA 57.866 57.866 52.929 4.937 RESID 34 (M): CB 32.221 32.221 35.808 -3.587 RESID 34 (M): H 7.057 7.057 7.712 -0.655 RESID 35 (I): N 116.381 116.381 123.856 -7.475 RESID 35 (I): HA 3.904 3.904 4.204 -0.300 RESID 35 (I): C 177.504 177.504 175.693 1.811 RESID 35 (I): CA 63.402 63.402 62.475 0.927 RESID 35 (I): CB 37.724 37.724 38.730 -1.006 RESID 35 (I): H 7.811 7.811 8.761 -0.950 RESID 36 (H): N 117.423 117.423 123.947 -6.524 RESID 36 (H): HA 4.481 4.481 4.775 -0.294 RESID 36 (H): C 178.413 178.413 173.179 5.234 RESID 36 (H): CA 55.260 55.260 55.976 -0.716 RESID 36 (H): CB 28.066 28.066 30.135 -2.069 RESID 36 (H): H 7.247 7.247 8.541 -1.294 RESID 37 (T): N 110.804 110.804 116.425 -5.621 RESID 37 (T): HA 4.160 4.160 4.127 0.033 RESID 37 (T): C 177.179 177.179 173.406 3.773 RESID 37 (T): CA 62.791 62.791 62.431 0.360 RESID 37 (T): CB 69.712 69.712 72.068 -2.356 RESID 37 (T): H 7.553 7.553 7.753 -0.200 RESID 38 (G): N 110.842 110.842 109.161 1.681 RESID 38 (G): C 175.821 175.821 175.784 0.037 RESID 38 (G): CA 45.403 45.403 41.890 3.513 RESID 38 (G): H 8.195 8.195 7.890 0.305 RESID 39 (E): N 120.441 120.441 125.335 -4.894 RESID 39 (E): HA 4.238 4.238 4.375 -0.137 RESID 39 (E): C 175.390 175.390 174.981 0.409 RESID 39 (E): CA 56.572 56.572 56.788 -0.216 RESID 39 (E): H 7.953 7.953 8.853 -0.900 RESID 40 (K): N 123.624 123.624 127.203 -3.579 RESID 40 (K): HA 4.534 4.534 4.432 0.102 RESID 40 (K): C 174.124 174.124 174.885 -0.761 RESID 40 (K): CA 54.236 54.236 54.755 -0.519 RESID 40 (K): CB 32.769 32.769 33.852 -1.083 RESID 40 (K): H 8.321 8.321 8.410 -0.089 RESID 41 (P): HA 4.404 4.404 4.581 -0.177 RESID 41 (P): C 176.103 176.103 175.823 0.280 RESID 41 (P): CA 63.174 63.174 63.074 0.100 RESID 41 (P): CB 32.306 32.306 32.156 0.150 RESID 42 (L): N 122.177 122.177 126.583 -4.406 RESID 42 (L): HA 4.381 4.381 4.446 -0.065 RESID 42 (L): CA 54.626 54.626 52.057 2.569 RESID 42 (L): CB 42.719 42.719 44.630 -1.911 RESID 42 (L): H 8.293 8.293 8.658 -0.365 RESID 43 (Q): N 119.188 119.188 119.114 0.074 RESID 43 (Q): HA 5.181 5.181 4.374 0.807 RESID 43 (Q): C 176.325 176.325 175.438 0.887 RESID 43 (Q): CA 53.898 53.898 55.859 -1.962 RESID 43 (Q): CB 32.969 32.969 28.912 4.057 RESID 43 (Q): H 8.180 8.180 8.517 -0.337 RESID 44 (C): N 127.346 127.346 120.699 6.647 RESID 44 (C): HA 4.453 4.453 4.752 -0.299 RESID 44 (C): C 175.677 175.677 174.685 0.992 RESID 44 (C): CA 59.437 59.437 57.630 1.807 RESID 44 (C): CB 30.721 30.721 29.438 1.283 RESID 44 (C): H 9.299 9.299 7.485 1.814 RESID 45 (E): N 131.846 131.846 124.601 7.245 RESID 45 (E): HA 4.178 4.178 4.031 0.147 RESID 45 (E): C 174.655 174.655 177.480 -2.825 RESID 45 (E): CA 58.342 58.342 59.484 -1.142 RESID 45 (E): CB 29.819 29.819 29.168 0.651 RESID 45 (E): H 9.602 9.602 9.084 0.518 RESID 46 (I): N 121.898 121.898 120.002 1.896 RESID 46 (I): HA 3.840 3.840 3.954 -0.114 RESID 46 (I): C 177.404 177.404 178.306 -0.902 RESID 46 (I): CA 63.494 63.494 64.248 -0.754 RESID 46 (I): CB 38.461 38.461 36.883 1.578 RESID 46 (I): H 8.973 8.973 8.664 0.309 RESID 47 (C): N 117.274 117.274 118.665 -1.391 RESID 47 (C): HA 5.231 5.231 4.269 0.962 RESID 47 (C): C 176.087 176.087 177.297 -1.210 RESID 47 (C): CA 58.455 58.455 62.046 -3.591 RESID 47 (C): CB 33.590 33.590 27.623 5.967 RESID 47 (C): H 8.432 8.432 7.647 0.785 RESID 48 (G): N 112.655 112.655 109.148 3.507 RESID 48 (G): C 177.177 177.177 176.824 0.353 RESID 48 (G): CA 46.253 46.253 48.271 -2.018 RESID 48 (G): H 8.016 8.016 7.700 0.316 RESID 49 (F): N 125.000 125.000 118.413 6.587 RESID 49 (F): HA 4.272 4.272 4.185 0.087 RESID 49 (F): C 176.313 176.313 177.332 -1.019 RESID 49 (F): CA 59.750 59.750 60.707 -0.957 RESID 49 (F): CB 41.278 41.278 38.659 2.619 RESID 49 (F): H 8.333 8.333 8.222 0.111 RESID 50 (T): N 118.297 118.297 110.769 7.528 RESID 50 (T): HA 5.150 5.150 4.327 0.823 RESID 50 (T): C 173.480 173.480 175.856 -2.376 RESID 50 (T): CA 59.186 59.186 63.536 -4.350 RESID 50 (T): CB 71.954 71.954 69.345 2.609 RESID 50 (T): H 7.336 7.336 7.445 -0.109 RESID 51 (C): N 115.101 115.101 119.453 -4.352 RESID 51 (C): HA 4.540 4.540 4.255 0.285 RESID 51 (C): C 173.381 173.381 177.107 -3.726 RESID 51 (C): CA 56.305 56.305 62.354 -6.049 RESID 51 (C): CB 30.578 30.578 28.470 2.108 RESID 51 (C): H 8.318 8.318 7.319 0.999 RESID 52 (R): HA 4.566 4.566 4.061 0.505 RESID 52 (R): C 172.494 172.494 176.972 -4.478 RESID 52 (R): CA 56.923 56.923 59.985 -3.062 RESID 52 (R): CB 31.891 31.891 30.213 1.678 RESID 53 (Q): N 115.534 115.534 117.360 -1.826 RESID 53 (Q): HA 4.719 4.719 4.030 0.689 RESID 53 (Q): CA 54.637 54.637 58.347 -3.710 RESID 53 (Q): CB 30.904 30.904 28.055 2.849 RESID 53 (Q): H 7.649 7.649 8.301 -0.652 RESID 54 (K): N 127.065 127.065 117.653 9.412 RESID 54 (K): HA 3.771 3.771 4.021 -0.250 RESID 54 (K): C 176.035 176.035 178.149 -2.114 RESID 54 (K): CA 59.833 59.833 58.115 1.718 RESID 54 (K): CB 32.087 32.087 31.775 0.312 RESID 54 (K): H 9.132 9.132 7.457 1.675 RESID 55 (A): N 120.230 120.230 119.985 0.245 RESID 55 (A): HA 4.135 4.135 4.357 -0.222 RESID 55 (A): C 176.728 176.728 178.640 -1.912 RESID 55 (A): CA 55.456 55.456 52.923 2.533 RESID 55 (A): CB 18.224 18.224 18.315 -0.091 RESID 55 (A): H 9.016 9.016 7.034 1.982 RESID 56 (S): N 112.225 112.225 116.717 -4.492 RESID 56 (S): HA 4.509 4.509 4.191 0.318 RESID 56 (S): C 178.309 178.309 175.576 2.733 RESID 56 (S): CA 61.172 61.172 61.237 -0.065 RESID 56 (S): CB 62.925 62.925 63.294 -0.369 RESID 56 (S): H 7.097 7.097 7.454 -0.357 RESID 57 (L): N 126.317 126.317 117.524 8.793 RESID 57 (L): HA 4.327 4.327 4.443 -0.116 RESID 57 (L): C 180.642 180.642 176.244 4.398 RESID 57 (L): CA 58.038 58.038 55.657 2.381 RESID 57 (L): CB 41.443 41.443 41.675 -0.232 RESID 57 (L): H 7.667 7.667 8.322 -0.655 RESID 58 (N): N 118.325 118.325 116.346 1.979 RESID 58 (N): HA 4.364 4.364 5.245 -0.881 RESID 58 (N): C 176.770 176.770 175.930 0.840 RESID 58 (N): CA 56.457 56.457 52.857 3.600 RESID 58 (N): CB 37.852 37.852 38.473 -0.621 RESID 58 (N): H 8.533 8.533 7.433 1.100 RESID 59 (W): N 119.802 119.802 121.367 -1.565 RESID 59 (W): HA 4.349 4.349 4.519 -0.170 RESID 59 (W): C 178.160 178.160 176.806 1.354 RESID 59 (W): CA 60.432 60.432 58.917 1.515 RESID 59 (W): CB 29.304 29.304 29.037 0.267 RESID 59 (W): H 7.914 7.914 8.053 -0.139 RESID 60 (H): N 119.175 119.175 116.302 2.873 RESID 60 (H): HA 3.675 3.675 4.144 -0.469 RESID 60 (H): C 174.721 174.721 175.362 -0.641 RESID 60 (H): CA 60.038 60.038 58.072 1.966 RESID 60 (H): CB 28.143 28.143 29.637 -1.494 RESID 60 (H): H 8.131 8.131 7.576 0.555 RESID 61 (M): N 114.602 114.602 117.120 -2.518 RESID 61 (M): HA 4.127 4.127 4.627 -0.500 RESID 61 (M): C 178.337 178.337 175.561 2.776 RESID 61 (M): CA 57.177 57.177 54.233 2.944 RESID 61 (M): CB 30.085 30.085 31.330 -1.245 RESID 61 (M): H 8.448 8.448 7.607 0.841 RESID 62 (K): N 118.858 118.858 121.549 -2.691 RESID 62 (K): HA 3.998 3.998 3.882 0.116 RESID 62 (K): C 176.716 176.716 176.126 0.590 RESID 62 (K): CA 58.512 58.512 59.263 -0.751 RESID 62 (K): CB 31.694 31.694 33.190 -1.496 RESID 62 (K): H 7.285 7.285 8.597 -1.312 RESID 63 (K): N 117.683 117.683 113.940 3.743 RESID 63 (K): HA 3.793 3.793 4.363 -0.570 RESID 63 (K): C 179.150 179.150 174.434 4.716 RESID 63 (K): CA 57.827 57.827 55.958 1.869 RESID 63 (K): CB 31.272 31.272 36.633 -5.361 RESID 63 (K): H 7.516 7.516 7.583 -0.067 RESID 64 (H): N 115.200 115.200 120.671 -5.471 RESID 64 (H): HA 4.708 4.708 4.934 -0.226 RESID 64 (H): C 178.727 178.727 172.966 5.761 RESID 64 (H): CA 55.628 55.628 55.289 0.339 RESID 64 (H): CB 28.782 28.782 33.337 -4.555 RESID 64 (H): H 7.155 7.155 8.830 -1.675 RESID 65 (D): N 120.441 120.441 121.537 -1.096 RESID 65 (D): HA 4.503 4.503 4.873 -0.370 RESID 65 (D): C 177.648 177.648 176.568 1.080 RESID 65 (D): CA 55.296 55.296 53.462 1.834 RESID 65 (D): CB 41.122 41.122 43.620 -2.498 RESID 65 (D): H 7.653 7.653 8.605 -0.952 RESID 66 (A): N 123.184 123.184 129.797 -6.613 RESID 66 (A): HA 4.141 4.141 4.213 -0.072 RESID 66 (A): C 175.172 175.172 178.792 -3.620 RESID 66 (A): CA 53.693 53.693 54.539 -0.846 RESID 66 (A): CB 19.049 19.049 18.925 0.123 RESID 66 (A): H 8.088 8.088 8.642 -0.554 RESID 67 (D): N 117.608 117.608 119.800 -2.192 RESID 67 (D): HA 4.175 4.175 4.486 -0.311 RESID 67 (D): C 176.687 176.687 176.521 0.166 RESID 67 (D): CA 54.842 54.842 55.546 -0.704 RESID 67 (D): CB 40.957 40.957 41.454 -0.497 RESID 67 (D): H 7.999 7.999 8.420 -0.421 RESID 68 (S): N 114.794 114.794 112.175 2.619 RESID 68 (S): HA 4.145 4.145 4.761 -0.616 RESID 68 (S): C 178.056 178.056 174.398 3.658 RESID 68 (S): CA 59.397 59.397 56.621 2.776 RESID 68 (S): CB 63.682 63.682 64.924 -1.242 RESID 68 (S): H 7.797 7.797 7.806 -0.009 RESID 69 (F): N 120.277 120.277 121.725 -1.448 RESID 69 (F): HA 4.474 4.474 4.480 -0.006 RESID 69 (F): C 176.959 176.959 174.956 2.003 RESID 69 (F): CA 58.048 58.048 58.241 -0.193 RESID 69 (F): H 7.850 7.850 8.416 -0.566 RESID 70 (Y): N 121.023 121.023 120.059 0.964 RESID 70 (Y): HA 4.494 4.494 3.997 0.497 RESID 70 (Y): C 174.330 174.330 175.242 -0.912 RESID 70 (Y): CA 56.491 56.491 57.549 -1.058 RESID 70 (Y): CB 37.727 37.727 39.617 -1.890 RESID 70 (Y): H 7.818 7.818 8.170 -0.352 RESID 71 (Q): N 119.046 119.046 119.056 -0.010 RESID 71 (Q): HA 4.085 4.085 4.223 -0.138 RESID 71 (Q): C 175.830 175.830 174.295 1.535 RESID 71 (Q): CA 56.485 56.485 56.571 -0.086 RESID 71 (Q): CB 30.291 30.291 26.599 3.692 RESID 71 (Q): H 8.352 8.352 7.719 0.633 RESID 72 (F): N 117.779 117.779 119.084 -1.305 RESID 72 (F): HA 4.850 4.850 4.726 0.124 RESID 72 (F): C 176.323 176.323 174.799 1.524 RESID 72 (F): CA 57.157 57.157 56.266 0.891 RESID 72 (F): CB 41.106 41.106 42.817 -1.711 RESID 72 (F): H 7.901 7.901 7.725 0.176 RESID 73 (S): N 114.707 114.707 114.664 0.043 RESID 73 (S): HA 5.469 5.469 4.586 0.883 RESID 73 (S): C 175.151 175.151 173.814 1.337 RESID 73 (S): CA 57.026 57.026 58.849 -1.823 RESID 73 (S): CB 65.963 65.963 64.015 1.948 RESID 73 (S): H 8.744 8.744 8.623 0.121 RESID 74 (C): N 124.143 124.143 115.953 8.190 RESID 74 (C): HA 4.391 4.391 4.581 -0.190 RESID 74 (C): C 174.848 174.848 174.484 0.364 RESID 74 (C): CA 59.743 59.743 57.434 2.309 RESID 74 (C): CB 30.581 30.581 30.161 0.420 RESID 74 (C): H 9.154 9.154 7.521 1.633 RESID 75 (N): HA 4.501 4.501 4.074 0.427 RESID 75 (N): C 173.664 173.664 176.488 -2.824 RESID 75 (N): CA 55.316 55.316 56.177 -0.861 RESID 75 (N): CB 36.774 36.774 37.941 -1.167 RESID 76 (I): N 123.143 123.143 119.480 3.663 RESID 76 (I): HA 3.908 3.908 3.852 0.056 RESID 76 (I): CA 63.223 63.223 64.633 -1.410 RESID 76 (I): CB 38.269 38.269 37.390 0.879 RESID 76 (I): H 8.921 8.921 8.354 0.567 RESID 77 (C): N 116.298 116.298 118.664 -2.366 RESID 77 (C): HA 5.159 5.159 3.934 1.225 RESID 77 (C): C 174.401 174.401 176.294 -1.893 RESID 77 (C): CA 58.394 58.394 61.483 -3.089 RESID 77 (C): CB 32.743 32.743 27.072 5.671 RESID 77 (C): H 8.243 8.243 7.451 0.792 RESID 78 (G): N 113.607 113.607 111.113 2.494 RESID 78 (G): C 176.862 176.862 176.256 0.606 RESID 78 (G): CA 46.321 46.321 49.092 -2.771 RESID 78 (G): H 8.060 8.060 7.180 0.880 RESID 79 (K): N 123.134 123.134 120.126 3.008 RESID 79 (K): HA 3.950 3.950 3.796 0.154 RESID 79 (K): C 176.484 176.484 178.330 -1.846 RESID 79 (K): CA 58.342 58.342 60.617 -2.275 RESID 79 (K): CB 33.770 33.770 31.578 2.192 RESID 79 (K): H 7.977 7.977 8.071 -0.094 RESID 80 (K): N 121.440 121.440 119.507 1.933 RESID 80 (K): HA 4.884 4.884 4.025 0.859 RESID 80 (K): C 173.961 173.961 178.649 -4.688 RESID 80 (K): CA 55.524 55.524 59.471 -3.947 RESID 80 (K): CB 35.024 35.024 31.556 3.467 RESID 80 (K): H 7.918 7.918 7.349 0.569 RESID 81 (F): N 116.724 116.724 119.793 -3.069 RESID 81 (F): HA 4.598 4.598 4.354 0.244 RESID 81 (F): C 174.541 174.541 178.043 -3.502 RESID 81 (F): CA 57.359 57.359 61.723 -4.364 RESID 81 (F): CB 44.738 44.738 39.439 5.299 RESID 81 (F): H 8.725 8.725 7.746 0.979 RESID 82 (E): N 120.474 120.474 118.655 1.819 RESID 82 (E): HA 4.155 4.155 4.356 -0.201 RESID 82 (E): C 175.832 175.832 177.143 -1.311 RESID 82 (E): CA 57.900 57.900 58.649 -0.749 RESID 82 (E): CB 30.829 30.829 29.767 1.062 RESID 82 (E): H 8.775 8.775 8.482 0.293 RESID 83 (K): N 114.607 114.607 117.522 -2.915 RESID 83 (K): HA 4.607 4.607 4.326 0.281 RESID 83 (K): C 174.585 174.585 177.448 -2.863 RESID 83 (K): CA 54.369 54.369 58.475 -4.106 RESID 83 (K): CB 35.540 35.540 32.833 2.707 RESID 83 (K): H 7.547 7.547 7.807 -0.260 RESID 84 (K): N 124.921 124.921 118.552 6.369 RESID 84 (K): HA 3.073 3.073 4.207 -1.134 RESID 84 (K): C 176.545 176.545 178.390 -1.845 RESID 84 (K): CA 59.680 59.680 58.346 1.334 RESID 84 (K): CB 31.920 31.920 32.868 -0.948 RESID 84 (K): H 8.162 8.162 7.618 0.544 RESID 85 (D): N 116.468 116.468 117.492 -1.024 RESID 85 (D): HA 4.192 4.192 4.351 -0.159 RESID 85 (D): C 176.385 176.385 175.998 0.387 RESID 85 (D): CA 56.789 56.789 55.595 1.194 RESID 85 (D): CB 39.780 39.780 41.158 -1.378 RESID 85 (D): H 8.682 8.682 7.929 0.753 RESID 86 (S): N 114.601 114.601 116.900 -2.299 RESID 86 (S): HA 4.183 4.183 4.788 -0.605 RESID 86 (S): C 179.169 179.169 172.203 6.966 RESID 86 (S): CA 60.939 60.939 54.953 5.986 RESID 86 (S): CB 62.823 62.823 63.548 -0.725 RESID 86 (S): H 7.200 7.200 7.555 -0.355 RESID 87 (V): HA 2.698 2.698 4.149 -1.451 RESID 87 (V): C 178.806 178.806 175.285 3.521 RESID 87 (V): CA 66.028 66.028 62.297 3.731 RESID 87 (V): CB 31.461 31.461 30.895 0.567 RESID 88 (V): N 120.424 120.424 123.953 -3.529 RESID 88 (V): HA 3.485 3.485 4.094 -0.609 RESID 88 (V): C 176.208 176.208 175.393 0.815 RESID 88 (V): CA 66.735 66.735 62.800 3.935 RESID 88 (V): CB 31.948 31.948 31.441 0.507 RESID 88 (V): H 7.190 7.190 8.177 -0.987 N HA C CA CB H RESID 11 (M): -2.712 -0.407 ----- 0.187 -1.727 0.024 RESID 12 (R): 1.132 -0.464 ----- -0.613 -0.270 -0.710 RESID 13 (D): -0.394 -0.136 1.704 0.293 0.186 0.153 RESID 14 (Y): 0.545 -0.277 -1.279 -0.301 -4.030 -0.163 RESID 15 (I): 4.471 0.398 -0.251 -2.216 1.323 -0.012 RESID 16 (C): 13.295 -0.328 -0.075 3.156 -0.832 1.313 RESID 17 (E): 10.658 0.489 -1.966 -0.473 -1.091 1.948 RESID 18 (Y): 0.946 -0.000 -1.459 -1.502 -0.827 0.903 RESID 19 (C): -2.530 0.805 -0.985 -2.763 4.785 0.369 RESID 20 (A): 0.003 0.518 -1.560 -0.107 -1.301 0.705 RESID 21 (R): 1.420 -0.027 -3.326 -0.976 2.309 0.045 RESID 22 (A): 3.027 1.187 -3.635 -5.325 3.860 0.426 RESID 23 (F): -1.701 0.516 -3.474 -4.420 4.078 1.071 RESID 24 (K): 3.177 0.352 -1.645 -1.730 0.826 1.059 RESID 25 (S): -6.067 0.321 0.286 -5.478 3.002 0.170 RESID 26 (S): 7.441 ----- 0.499 0.629 0.666 0.936 RESID 27 (H): ----- -0.159 -2.971 2.838 1.107 ----- RESID 28 (N): 0.512 -0.443 ----- 2.830 0.296 0.072 RESID 29 (L): 0.183 -0.957 -0.625 3.397 ----- 0.008 RESID 30 (A): 3.429 0.047 1.646 1.765 0.205 -0.327 RESID 31 (V): -3.104 -0.960 1.486 6.456 0.232 0.116 RESID 32 (H): ----- -0.298 5.629 2.328 -1.964 ----- RESID 33 (R): -3.426 -1.048 4.763 3.998 0.803 0.434 RESID 34 (M): -3.085 -1.010 1.083 4.937 -3.587 -0.655 RESID 35 (I): -7.475 -0.300 1.811 0.927 -1.006 -0.950 RESID 36 (H): -6.524 -0.294 5.234 -0.716 -2.069 -1.294 RESID 37 (T): -5.621 0.033 3.773 0.360 -2.356 -0.200 RESID 38 (G): 1.681 ----- 0.037 3.513 ----- 0.305 RESID 39 (E): -4.894 -0.137 0.409 -0.216 ----- -0.900 RESID 40 (K): -3.579 0.102 -0.761 -0.519 -1.083 -0.089 RESID 41 (P): ----- -0.177 0.280 0.100 0.150 ----- RESID 42 (L): -4.406 -0.065 ----- 2.569 -1.911 -0.365 RESID 43 (Q): 0.074 0.807 0.887 -1.962 4.057 -0.337 RESID 44 (C): 6.647 -0.299 0.992 1.807 1.283 1.814 RESID 45 (E): 7.245 0.147 -2.825 -1.142 0.651 0.518 RESID 46 (I): 1.896 -0.114 -0.902 -0.754 1.578 0.309 RESID 47 (C): -1.391 0.962 -1.210 -3.591 5.967 0.785 RESID 48 (G): 3.507 ----- 0.353 -2.018 ----- 0.316 RESID 49 (F): 6.587 0.087 -1.019 -0.957 2.619 0.111 RESID 50 (T): 7.528 0.823 -2.376 -4.350 2.609 -0.109 RESID 51 (C): -4.352 0.285 -3.726 -6.049 2.108 0.999 RESID 52 (R): ----- 0.505 -4.478 -3.062 1.678 ----- RESID 53 (Q): -1.826 0.689 ----- -3.710 2.849 -0.652 RESID 54 (K): 9.412 -0.250 -2.114 1.718 0.312 1.675 RESID 55 (A): 0.245 -0.222 -1.912 2.533 -0.091 1.982 RESID 56 (S): -4.492 0.318 2.733 -0.065 -0.369 -0.357 RESID 57 (L): 8.793 -0.116 4.398 2.381 -0.232 -0.655 RESID 58 (N): 1.979 -0.881 0.840 3.600 -0.621 1.100 RESID 59 (W): -1.565 -0.170 1.354 1.515 0.267 -0.139 RESID 60 (H): 2.873 -0.469 -0.641 1.966 -1.494 0.555 RESID 61 (M): -2.518 -0.500 2.776 2.944 -1.245 0.841 RESID 62 (K): -2.691 0.116 0.590 -0.751 -1.496 -1.312 RESID 63 (K): 3.743 -0.570 4.716 1.869 -5.361 -0.067 RESID 64 (H): -5.471 -0.226 5.761 0.339 -4.555 -1.675 RESID 65 (D): -1.096 -0.370 1.080 1.834 -2.498 -0.952 RESID 66 (A): -6.613 -0.072 -3.620 -0.846 0.123 -0.554 RESID 67 (D): -2.192 -0.311 0.166 -0.704 -0.497 -0.421 RESID 68 (S): 2.619 -0.616 3.658 2.776 -1.242 -0.009 RESID 69 (F): -1.448 -0.006 2.003 -0.193 ----- -0.566 RESID 70 (Y): 0.964 0.497 -0.912 -1.058 -1.890 -0.352 RESID 71 (Q): -0.010 -0.138 1.535 -0.086 3.692 0.633 RESID 72 (F): -1.305 0.124 1.524 0.891 -1.711 0.176 RESID 73 (S): 0.043 0.883 1.337 -1.823 1.948 0.121 RESID 74 (C): 8.190 -0.190 0.364 2.309 0.420 1.633 RESID 75 (N): ----- 0.427 -2.824 -0.861 -1.167 ----- RESID 76 (I): 3.663 0.056 ----- -1.410 0.879 0.567 RESID 77 (C): -2.366 1.225 -1.893 -3.089 5.671 0.792 RESID 78 (G): 2.494 ----- 0.606 -2.771 ----- 0.880 RESID 79 (K): 3.008 0.154 -1.846 -2.275 2.192 -0.094 RESID 80 (K): 1.933 0.859 -4.688 -3.947 3.467 0.569 RESID 81 (F): -3.069 0.244 -3.502 -4.364 5.299 0.979 RESID 82 (E): 1.819 -0.201 -1.311 -0.749 1.062 0.293 RESID 83 (K): -2.915 0.281 -2.863 -4.106 2.707 -0.260 RESID 84 (K): 6.369 -1.134 -1.845 1.334 -0.948 0.544 RESID 85 (D): -1.024 -0.159 0.387 1.194 -1.378 0.753 RESID 86 (S): -2.299 -0.605 6.966 5.986 -0.725 -0.355 RESID 87 (V): ----- -1.451 3.521 3.731 0.567 ----- RESID 88 (V): -3.529 -0.609 0.815 3.935 0.507 -0.987 DATA CS_STAT_INFO N RMS: 4.437 ppm Count: 72 Average Difference: -0.498 +/- 4.439 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 81 Average Difference: 0.045 +/- 0.543 ppm DATA CS_STAT_INFO C RMS: 2.600 ppm Count: 72 Average Difference: -0.104 +/- 2.616 ppm DATA CS_STAT_INFO CA RMS: 2.687 ppm Count: 79 Average Difference: -0.032 +/- 2.704 ppm DATA CS_STAT_INFO CB RMS: 2.334 ppm Count: 73 Average Difference: -0.346 +/- 2.324 ppm DATA CS_STAT_INFO HN RMS: 0.794 ppm Count: 72 Average Difference: -0.187 +/- 0.777 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.975 -0.355 RESID 10 (H): CA 56.302 56.302 55.224 1.079 RESID 10 (H): CB 30.312 30.312 30.731 -0.419 RESID 11 (M): N 121.464 121.464 123.119 -1.655 RESID 11 (M): HA 4.387 4.387 4.677 -0.290 RESID 11 (M): CA 55.835 55.835 55.411 0.424 RESID 11 (M): CB 32.794 32.794 33.967 -1.173 RESID 11 (M): H 8.178 8.178 8.039 0.139 RESID 12 (R): N 121.614 121.614 117.953 3.661 RESID 12 (R): HA 4.244 4.244 4.524 -0.280 RESID 12 (R): CA 55.802 55.802 55.877 -0.075 RESID 12 (R): CB 31.110 31.110 31.476 -0.366 RESID 12 (R): H 8.209 8.209 8.414 -0.205 RESID 13 (D): N 119.634 119.634 119.307 0.327 RESID 13 (D): HA 4.667 4.667 4.738 -0.071 RESID 13 (D): C 175.723 175.723 174.167 1.556 RESID 13 (D): CA 54.112 54.112 53.801 0.311 RESID 13 (D): CB 42.459 42.459 42.578 -0.119 RESID 13 (D): H 7.858 7.858 7.653 0.205 RESID 14 (Y): N 120.932 120.932 120.132 0.800 RESID 14 (Y): HA 4.534 4.534 4.895 -0.361 RESID 14 (Y): C 174.767 174.767 176.142 -1.375 RESID 14 (Y): CA 57.521 57.521 57.157 0.364 RESID 14 (Y): CB 38.608 38.608 42.213 -3.605 RESID 14 (Y): H 8.676 8.676 8.789 -0.113 RESID 15 (I): N 124.585 124.585 119.922 4.663 RESID 15 (I): HA 4.714 4.714 4.683 0.031 RESID 15 (I): C 175.178 175.178 175.183 -0.005 RESID 15 (I): CA 59.647 59.647 60.751 -1.103 RESID 15 (I): CB 39.969 39.969 39.376 0.593 RESID 15 (I): H 8.479 8.479 8.487 -0.008 RESID 16 (C): N 129.411 129.411 117.581 11.830 RESID 16 (C): HA 4.334 4.334 4.725 -0.391 RESID 16 (C): C 174.675 174.675 175.766 -1.091 RESID 16 (C): CA 61.303 61.303 56.562 4.741 RESID 16 (C): CB 30.233 30.233 29.146 1.087 RESID 16 (C): H 9.141 9.141 7.858 1.283 RESID 17 (E): N 133.830 133.830 127.826 6.004 RESID 17 (E): HA 4.200 4.200 3.298 0.902 RESID 17 (E): C 175.826 175.826 177.830 -2.004 RESID 17 (E): CA 58.616 58.616 58.990 -0.374 RESID 17 (E): CB 28.133 28.133 29.286 -1.153 RESID 17 (E): H 10.744 10.744 8.985 1.759 RESID 18 (Y): N 121.850 121.850 122.733 -0.883 RESID 18 (Y): HA 4.316 4.316 4.335 -0.019 RESID 18 (Y): C 176.782 176.782 178.063 -1.281 RESID 18 (Y): CA 60.371 60.371 61.585 -1.214 RESID 18 (Y): CB 37.374 37.374 38.381 -1.007 RESID 18 (Y): H 9.190 9.190 7.940 1.250 RESID 19 (C): N 116.138 116.138 118.760 -2.622 RESID 19 (C): HA 5.111 5.111 4.240 0.871 RESID 19 (C): C 176.019 176.019 177.082 -1.063 RESID 19 (C): CA 58.721 58.721 61.925 -3.204 RESID 19 (C): CB 32.573 32.573 28.084 4.489 RESID 19 (C): H 7.999 7.999 7.848 0.151 RESID 20 (A): N 122.058 122.058 122.220 -0.162 RESID 20 (A): HA 4.140 4.140 3.591 0.549 RESID 20 (A): C 177.014 177.014 178.180 -1.166 RESID 20 (A): CA 54.584 54.584 54.541 0.043 RESID 20 (A): CB 17.127 17.127 18.497 -1.371 RESID 20 (A): H 8.067 8.067 7.337 0.730 RESID 21 (R): N 121.286 121.286 119.737 1.549 RESID 21 (R): HA 4.003 4.003 3.997 0.006 RESID 21 (R): C 175.133 175.133 178.348 -3.215 RESID 21 (R): CA 58.236 58.236 59.232 -0.996 RESID 21 (R): CB 31.677 31.677 29.343 2.334 RESID 21 (R): H 7.947 7.947 7.708 0.239 RESID 22 (A): N 123.966 123.966 120.359 3.607 RESID 22 (A): HA 5.008 5.008 3.793 1.215 RESID 22 (A): C 175.750 175.750 179.113 -3.363 RESID 22 (A): CA 50.811 50.811 56.443 -5.632 RESID 22 (A): CB 21.928 21.928 18.540 3.388 RESID 22 (A): H 7.968 7.968 7.670 0.298 RESID 23 (F): N 118.728 118.728 120.315 -1.587 RESID 23 (F): HA 4.678 4.678 4.200 0.478 RESID 23 (F): C 173.852 173.852 178.101 -4.249 RESID 23 (F): CA 57.367 57.367 61.597 -4.230 RESID 23 (F): CB 43.458 43.458 39.285 4.173 RESID 23 (F): H 9.004 9.004 7.775 1.229 RESID 24 (K): N 119.176 119.176 117.233 1.943 RESID 24 (K): HA 4.709 4.709 3.935 0.774 RESID 24 (K): C 176.934 176.934 178.372 -1.438 RESID 24 (K): CA 56.482 56.482 58.189 -1.707 RESID 24 (K): CB 33.111 33.111 31.998 1.113 RESID 24 (K): H 9.211 9.211 8.235 0.976 RESID 25 (S): N 110.950 110.950 115.511 -4.561 RESID 25 (S): HA 4.566 4.566 4.222 0.344 RESID 25 (S): C 175.671 175.671 174.962 0.709 RESID 25 (S): CA 55.683 55.683 60.680 -4.997 RESID 25 (S): CB 66.490 66.490 63.429 3.061 RESID 25 (S): H 7.474 7.474 7.240 0.234 RESID 26 (S): N 119.411 119.411 112.305 7.106 RESID 26 (S): C 176.269 176.269 176.514 -0.245 RESID 26 (S): CA 60.616 60.616 60.606 0.010 RESID 26 (S): CB 61.758 61.758 61.497 0.261 RESID 26 (S): H 8.487 8.487 7.300 1.187 RESID 27 (H): HA 4.258 4.258 4.519 -0.261 RESID 27 (H): C 173.658 173.658 176.012 -2.354 RESID 27 (H): CA 59.581 59.581 57.020 2.561 RESID 27 (H): CB 29.913 29.913 29.861 0.052 RESID 28 (N): N 117.126 117.126 113.943 3.183 RESID 28 (N): HA 4.216 4.216 4.664 -0.448 RESID 28 (N): CA 55.547 55.547 53.156 2.391 RESID 28 (N): CB 37.634 37.634 37.425 0.208 RESID 28 (N): H 7.681 7.681 7.342 0.339 RESID 29 (L): N 121.121 121.121 122.589 -1.468 RESID 29 (L): HA 3.177 3.177 4.155 -0.978 RESID 29 (L): C 176.205 176.205 176.332 -0.127 RESID 29 (L): CA 57.893 57.893 54.745 3.148 RESID 29 (L): H 7.300 7.300 7.592 -0.292 RESID 30 (A): N 122.058 122.058 121.629 0.429 RESID 30 (A): HA 3.917 3.917 4.362 -0.445 RESID 30 (A): C 178.363 178.363 177.172 1.191 RESID 30 (A): CA 55.487 55.487 51.696 3.791 RESID 30 (A): CB 17.947 17.947 19.268 -1.321 RESID 30 (A): H 7.987 7.987 7.842 0.145 RESID 31 (V): N 116.442 116.442 119.501 -3.059 RESID 31 (V): HA 3.556 3.556 4.153 -0.597 RESID 31 (V): C 176.352 176.352 175.489 0.863 RESID 31 (V): CA 65.936 65.936 60.827 5.109 RESID 31 (V): CB 32.281 32.281 31.027 1.254 RESID 31 (V): H 7.636 7.636 7.552 0.084 RESID 32 (H): HA 4.125 4.125 4.414 -0.289 RESID 32 (H): C 180.696 180.696 174.830 5.866 RESID 32 (H): CA 59.377 59.377 56.758 2.619 RESID 32 (H): CB 28.332 28.332 29.993 -1.661 RESID 33 (R): N 115.795 115.795 119.462 -3.667 RESID 33 (R): HA 3.658 3.658 4.628 -0.970 RESID 33 (R): C 178.735 178.735 174.344 4.391 RESID 33 (R): CA 60.012 60.012 56.155 3.857 RESID 33 (R): CB 31.144 31.144 31.285 -0.141 RESID 33 (R): H 8.633 8.633 7.862 0.771 RESID 34 (M): N 115.672 115.672 123.136 -7.464 RESID 34 (M): HA 4.211 4.211 4.994 -0.783 RESID 34 (M): C 176.427 176.427 174.997 1.430 RESID 34 (M): CA 57.866 57.866 54.201 3.665 RESID 34 (M): CB 32.221 32.221 35.747 -3.526 RESID 34 (M): H 7.057 7.057 8.211 -1.154 RESID 35 (I): N 116.381 116.381 129.235 -12.854 RESID 35 (I): HA 3.904 3.904 4.193 -0.289 RESID 35 (I): C 177.504 177.504 174.768 2.736 RESID 35 (I): CA 63.402 63.402 61.562 1.840 RESID 35 (I): CB 37.724 37.724 37.840 -0.116 RESID 35 (I): H 7.811 7.811 8.892 -1.081 RESID 36 (H): N 117.423 117.423 127.604 -10.181 RESID 36 (H): HA 4.481 4.481 4.696 -0.215 RESID 36 (H): C 178.413 178.413 173.286 5.127 RESID 36 (H): CA 55.260 55.260 55.469 -0.209 RESID 36 (H): CB 28.066 28.066 29.022 -0.956 RESID 36 (H): H 7.247 7.247 8.369 -1.122 RESID 37 (T): N 110.804 110.804 115.721 -4.917 RESID 37 (T): HA 4.160 4.160 4.540 -0.380 RESID 37 (T): C 177.179 177.179 172.991 4.188 RESID 37 (T): CA 62.791 62.791 63.132 -0.341 RESID 37 (T): CB 69.712 69.712 72.632 -2.920 RESID 37 (T): H 7.553 7.553 7.705 -0.152 RESID 38 (G): N 110.842 110.842 107.641 3.201 RESID 38 (G): C 175.821 175.821 175.478 0.343 RESID 38 (G): CA 45.403 45.403 42.295 3.108 RESID 38 (G): H 8.195 8.195 7.513 0.682 RESID 39 (E): N 120.441 120.441 125.461 -5.020 RESID 39 (E): HA 4.238 4.238 4.377 -0.139 RESID 39 (E): C 175.390 175.390 174.551 0.839 RESID 39 (E): CA 56.572 56.572 57.708 -1.136 RESID 39 (E): H 7.953 7.953 8.890 -0.937 RESID 40 (K): N 123.624 123.624 126.456 -2.832 RESID 40 (K): HA 4.534 4.534 4.543 -0.009 RESID 40 (K): C 174.124 174.124 173.781 0.343 RESID 40 (K): CA 54.236 54.236 54.761 -0.525 RESID 40 (K): CB 32.769 32.769 36.149 -3.380 RESID 40 (K): H 8.321 8.321 7.680 0.641 RESID 41 (P): HA 4.404 4.404 4.840 -0.436 RESID 41 (P): C 176.103 176.103 175.686 0.417 RESID 41 (P): CA 63.174 63.174 61.059 2.115 RESID 41 (P): CB 32.306 32.306 32.611 -0.305 RESID 42 (L): N 122.177 122.177 127.473 -5.296 RESID 42 (L): HA 4.381 4.381 4.343 0.038 RESID 42 (L): CA 54.626 54.626 53.130 1.496 RESID 42 (L): CB 42.719 42.719 44.007 -1.288 RESID 42 (L): H 8.293 8.293 8.044 0.249 RESID 43 (Q): N 119.188 119.188 123.556 -4.368 RESID 43 (Q): HA 5.181 5.181 4.215 0.966 RESID 43 (Q): C 176.325 176.325 175.624 0.701 RESID 43 (Q): CA 53.898 53.898 56.812 -2.913 RESID 43 (Q): CB 32.969 32.969 28.530 4.439 RESID 43 (Q): H 8.180 8.180 8.632 -0.452 RESID 44 (C): N 127.346 127.346 119.607 7.739 RESID 44 (C): HA 4.453 4.453 4.595 -0.142 RESID 44 (C): C 175.677 175.677 175.356 0.321 RESID 44 (C): CA 59.437 59.437 58.539 0.898 RESID 44 (C): CB 30.721 30.721 28.427 2.294 RESID 44 (C): H 9.299 9.299 7.432 1.867 RESID 45 (E): N 131.846 131.846 125.159 6.687 RESID 45 (E): HA 4.178 4.178 3.931 0.247 RESID 45 (E): C 174.655 174.655 178.703 -4.048 RESID 45 (E): CA 58.342 58.342 60.050 -1.708 RESID 45 (E): CB 29.819 29.819 29.338 0.481 RESID 45 (E): H 9.602 9.602 9.153 0.449 RESID 46 (I): N 121.898 121.898 118.190 3.708 RESID 46 (I): HA 3.840 3.840 4.111 -0.271 RESID 46 (I): C 177.404 177.404 178.351 -0.947 RESID 46 (I): CA 63.494 63.494 64.284 -0.790 RESID 46 (I): CB 38.461 38.461 37.000 1.461 RESID 46 (I): H 8.973 8.973 8.640 0.333 RESID 47 (C): N 117.274 117.274 118.364 -1.090 RESID 47 (C): HA 5.231 5.231 4.398 0.833 RESID 47 (C): C 176.087 176.087 177.001 -0.914 RESID 47 (C): CA 58.455 58.455 62.121 -3.666 RESID 47 (C): CB 33.590 33.590 27.994 5.596 RESID 47 (C): H 8.432 8.432 7.576 0.856 RESID 48 (G): N 112.655 112.655 111.327 1.328 RESID 48 (G): C 177.177 177.177 177.090 0.087 RESID 48 (G): CA 46.253 46.253 48.270 -2.017 RESID 48 (G): H 8.016 8.016 7.635 0.381 RESID 49 (F): N 125.000 125.000 119.846 5.154 RESID 49 (F): HA 4.272 4.272 4.132 0.140 RESID 49 (F): C 176.313 176.313 177.439 -1.126 RESID 49 (F): CA 59.750 59.750 61.609 -1.859 RESID 49 (F): CB 41.278 41.278 38.758 2.520 RESID 49 (F): H 8.333 8.333 8.608 -0.275 RESID 50 (T): N 118.297 118.297 112.351 5.946 RESID 50 (T): HA 5.150 5.150 4.224 0.926 RESID 50 (T): C 173.480 173.480 177.061 -3.581 RESID 50 (T): CA 59.186 59.186 65.484 -6.298 RESID 50 (T): CB 71.954 71.954 68.764 3.190 RESID 50 (T): H 7.336 7.336 7.753 -0.417 RESID 51 (C): N 115.101 115.101 120.109 -5.008 RESID 51 (C): HA 4.540 4.540 3.827 0.713 RESID 51 (C): C 173.381 173.381 177.258 -3.877 RESID 51 (C): CA 56.305 56.305 63.293 -6.988 RESID 51 (C): CB 30.578 30.578 27.846 2.732 RESID 51 (C): H 8.318 8.318 8.240 0.078 RESID 52 (R): HA 4.566 4.566 4.127 0.439 RESID 52 (R): C 172.494 172.494 178.418 -5.924 RESID 52 (R): CA 56.923 56.923 59.939 -3.016 RESID 52 (R): CB 31.891 31.891 30.637 1.254 RESID 53 (Q): N 115.534 115.534 118.731 -3.197 RESID 53 (Q): HA 4.719 4.719 3.996 0.723 RESID 53 (Q): CA 54.637 54.637 58.987 -4.350 RESID 53 (Q): CB 30.904 30.904 28.136 2.768 RESID 53 (Q): H 7.649 7.649 7.705 -0.056 RESID 54 (K): N 127.065 127.065 117.706 9.359 RESID 54 (K): HA 3.771 3.771 4.022 -0.251 RESID 54 (K): C 176.035 176.035 178.287 -2.252 RESID 54 (K): CA 59.833 59.833 58.832 1.001 RESID 54 (K): CB 32.087 32.087 32.064 0.023 RESID 54 (K): H 9.132 9.132 7.534 1.598 RESID 55 (A): N 120.230 120.230 119.668 0.562 RESID 55 (A): HA 4.135 4.135 4.208 -0.073 RESID 55 (A): C 176.728 176.728 179.492 -2.764 RESID 55 (A): CA 55.456 55.456 54.775 0.681 RESID 55 (A): CB 18.224 18.224 18.943 -0.719 RESID 55 (A): H 9.016 9.016 7.007 2.009 RESID 56 (S): N 112.225 112.225 115.180 -2.955 RESID 56 (S): HA 4.509 4.509 4.744 -0.235 RESID 56 (S): C 178.309 178.309 175.939 2.370 RESID 56 (S): CA 61.172 61.172 59.751 1.421 RESID 56 (S): CB 62.925 62.925 62.764 0.161 RESID 56 (S): H 7.097 7.097 8.164 -1.067 RESID 57 (L): N 126.317 126.317 120.371 5.946 RESID 57 (L): HA 4.327 4.327 4.164 0.163 RESID 57 (L): C 180.642 180.642 177.278 3.364 RESID 57 (L): CA 58.038 58.038 56.064 1.974 RESID 57 (L): CB 41.443 41.443 42.322 -0.879 RESID 57 (L): H 7.667 7.667 7.868 -0.201 RESID 58 (N): N 118.325 118.325 111.527 6.798 RESID 58 (N): HA 4.364 4.364 4.591 -0.227 RESID 58 (N): C 176.770 176.770 175.380 1.390 RESID 58 (N): CA 56.457 56.457 54.223 2.234 RESID 58 (N): CB 37.852 37.852 37.140 0.712 RESID 58 (N): H 8.533 8.533 8.369 0.164 RESID 59 (W): N 119.802 119.802 119.287 0.515 RESID 59 (W): HA 4.349 4.349 4.515 -0.166 RESID 59 (W): C 178.160 178.160 176.668 1.492 RESID 59 (W): CA 60.432 60.432 58.863 1.569 RESID 59 (W): CB 29.304 29.304 29.509 -0.205 RESID 59 (W): H 7.914 7.914 8.357 -0.443 RESID 60 (H): N 119.175 119.175 116.480 2.695 RESID 60 (H): HA 3.675 3.675 4.628 -0.953 RESID 60 (H): C 174.721 174.721 174.612 0.109 RESID 60 (H): CA 60.038 60.038 55.728 4.310 RESID 60 (H): CB 28.143 28.143 31.515 -3.372 RESID 60 (H): H 8.131 8.131 7.562 0.569 RESID 61 (M): N 114.602 114.602 120.177 -5.575 RESID 61 (M): HA 4.127 4.127 4.459 -0.332 RESID 61 (M): C 178.337 178.337 175.736 2.601 RESID 61 (M): CA 57.177 57.177 55.297 1.880 RESID 61 (M): CB 30.085 30.085 30.583 -0.498 RESID 61 (M): H 8.448 8.448 8.390 0.058 RESID 62 (K): N 118.858 118.858 122.855 -3.997 RESID 62 (K): HA 3.998 3.998 4.054 -0.056 RESID 62 (K): C 176.716 176.716 176.603 0.113 RESID 62 (K): CA 58.512 58.512 57.024 1.488 RESID 62 (K): CB 31.694 31.694 33.619 -1.925 RESID 62 (K): H 7.285 7.285 7.998 -0.713 RESID 63 (K): N 117.683 117.683 118.854 -1.171 RESID 63 (K): HA 3.793 3.793 4.598 -0.805 RESID 63 (K): C 179.150 179.150 175.256 3.894 RESID 63 (K): CA 57.827 57.827 55.024 2.803 RESID 63 (K): CB 31.272 31.272 35.183 -3.911 RESID 63 (K): H 7.516 7.516 8.150 -0.634 RESID 64 (H): N 115.200 115.200 119.788 -4.588 RESID 64 (H): HA 4.708 4.708 4.722 -0.014 RESID 64 (H): C 178.727 178.727 173.057 5.670 RESID 64 (H): CA 55.628 55.628 55.070 0.558 RESID 64 (H): CB 28.782 28.782 32.580 -3.798 RESID 64 (H): H 7.155 7.155 8.631 -1.476 RESID 65 (D): N 120.441 120.441 125.345 -4.904 RESID 65 (D): HA 4.503 4.503 4.984 -0.481 RESID 65 (D): C 177.648 177.648 176.217 1.431 RESID 65 (D): CA 55.296 55.296 53.313 1.983 RESID 65 (D): CB 41.122 41.122 42.023 -0.901 RESID 65 (D): H 7.653 7.653 8.819 -1.166 RESID 66 (A): N 123.184 123.184 130.333 -7.149 RESID 66 (A): HA 4.141 4.141 4.129 0.012 RESID 66 (A): C 175.172 175.172 179.040 -3.868 RESID 66 (A): CA 53.693 53.693 54.541 -0.848 RESID 66 (A): CB 19.049 19.049 18.950 0.099 RESID 66 (A): H 8.088 8.088 8.655 -0.567 RESID 67 (D): N 117.608 117.608 119.492 -1.884 RESID 67 (D): HA 4.175 4.175 4.438 -0.263 RESID 67 (D): C 176.687 176.687 176.586 0.101 RESID 67 (D): CA 54.842 54.842 55.283 -0.441 RESID 67 (D): CB 40.957 40.957 41.218 -0.261 RESID 67 (D): H 7.999 7.999 8.195 -0.196 RESID 68 (S): N 114.794 114.794 113.815 0.979 RESID 68 (S): HA 4.145 4.145 4.876 -0.731 RESID 68 (S): C 178.056 178.056 174.600 3.456 RESID 68 (S): CA 59.397 59.397 56.328 3.069 RESID 68 (S): CB 63.682 63.682 64.875 -1.193 RESID 68 (S): H 7.797 7.797 7.831 -0.034 RESID 69 (F): N 120.277 120.277 121.704 -1.427 RESID 69 (F): HA 4.474 4.474 4.698 -0.224 RESID 69 (F): C 176.959 176.959 175.182 1.777 RESID 69 (F): CA 58.048 58.048 57.711 0.337 RESID 69 (F): H 7.850 7.850 8.651 -0.801 RESID 70 (Y): N 121.023 121.023 123.829 -2.806 RESID 70 (Y): HA 4.494 4.494 3.735 0.759 RESID 70 (Y): C 174.330 174.330 175.196 -0.866 RESID 70 (Y): CA 56.491 56.491 59.059 -2.568 RESID 70 (Y): CB 37.727 37.727 37.960 -0.233 RESID 70 (Y): H 7.818 7.818 7.385 0.433 RESID 71 (Q): N 119.046 119.046 116.888 2.158 RESID 71 (Q): HA 4.085 4.085 4.101 -0.016 RESID 71 (Q): C 175.830 175.830 174.504 1.326 RESID 71 (Q): CA 56.485 56.485 56.460 0.025 RESID 71 (Q): CB 30.291 30.291 25.922 4.369 RESID 71 (Q): H 8.352 8.352 7.975 0.377 RESID 72 (F): N 117.779 117.779 119.528 -1.749 RESID 72 (F): HA 4.850 4.850 4.910 -0.060 RESID 72 (F): C 176.323 176.323 176.079 0.244 RESID 72 (F): CA 57.157 57.157 55.340 1.817 RESID 72 (F): CB 41.106 41.106 42.936 -1.830 RESID 72 (F): H 7.901 7.901 8.054 -0.153 RESID 73 (S): N 114.707 114.707 116.632 -1.925 RESID 73 (S): HA 5.469 5.469 4.742 0.727 RESID 73 (S): C 175.151 175.151 173.898 1.253 RESID 73 (S): CA 57.026 57.026 58.487 -1.461 RESID 73 (S): CB 65.963 65.963 64.673 1.290 RESID 73 (S): H 8.744 8.744 9.087 -0.343 RESID 74 (C): N 124.143 124.143 117.073 7.070 RESID 74 (C): HA 4.391 4.391 4.907 -0.516 RESID 74 (C): C 174.848 174.848 174.229 0.619 RESID 74 (C): CA 59.743 59.743 57.613 2.130 RESID 74 (C): CB 30.581 30.581 29.729 0.852 RESID 74 (C): H 9.154 9.154 7.822 1.332 RESID 75 (N): HA 4.501 4.501 3.998 0.503 RESID 75 (N): C 173.664 173.664 177.081 -3.417 RESID 75 (N): CA 55.316 55.316 56.288 -0.972 RESID 75 (N): CB 36.774 36.774 38.018 -1.244 RESID 76 (I): N 123.143 123.143 118.080 5.063 RESID 76 (I): HA 3.908 3.908 3.844 0.064 RESID 76 (I): CA 63.223 63.223 64.382 -1.159 RESID 76 (I): CB 38.269 38.269 37.000 1.269 RESID 76 (I): H 8.921 8.921 8.425 0.496 RESID 77 (C): N 116.298 116.298 119.311 -3.013 RESID 77 (C): HA 5.159 5.159 3.854 1.305 RESID 77 (C): C 174.401 174.401 176.557 -2.156 RESID 77 (C): CA 58.394 58.394 61.929 -3.535 RESID 77 (C): CB 32.743 32.743 26.793 5.950 RESID 77 (C): H 8.243 8.243 7.645 0.598 RESID 78 (G): N 113.607 113.607 110.750 2.857 RESID 78 (G): C 176.862 176.862 176.399 0.463 RESID 78 (G): CA 46.321 46.321 48.867 -2.546 RESID 78 (G): H 8.060 8.060 7.302 0.758 RESID 79 (K): N 123.134 123.134 121.224 1.910 RESID 79 (K): HA 3.950 3.950 3.758 0.192 RESID 79 (K): C 176.484 176.484 178.179 -1.695 RESID 79 (K): CA 58.342 58.342 60.929 -2.587 RESID 79 (K): CB 33.770 33.770 31.556 2.214 RESID 79 (K): H 7.977 7.977 7.954 0.023 RESID 80 (K): N 121.440 121.440 119.204 2.236 RESID 80 (K): HA 4.884 4.884 3.995 0.889 RESID 80 (K): C 173.961 173.961 178.458 -4.497 RESID 80 (K): CA 55.524 55.524 59.477 -3.953 RESID 80 (K): CB 35.024 35.024 31.612 3.412 RESID 80 (K): H 7.918 7.918 7.954 -0.036 RESID 81 (F): N 116.724 116.724 119.751 -3.027 RESID 81 (F): HA 4.598 4.598 4.338 0.260 RESID 81 (F): C 174.541 174.541 177.954 -3.413 RESID 81 (F): CA 57.359 57.359 61.870 -4.511 RESID 81 (F): CB 44.738 44.738 39.397 5.341 RESID 81 (F): H 8.725 8.725 8.149 0.576 RESID 82 (E): N 120.474 120.474 119.632 0.842 RESID 82 (E): HA 4.155 4.155 4.286 -0.131 RESID 82 (E): C 175.832 175.832 178.590 -2.758 RESID 82 (E): CA 57.900 57.900 58.945 -1.045 RESID 82 (E): CB 30.829 30.829 29.658 1.171 RESID 82 (E): H 8.775 8.775 8.443 0.332 RESID 83 (K): N 114.607 114.607 117.864 -3.257 RESID 83 (K): HA 4.607 4.607 4.247 0.360 RESID 83 (K): C 174.585 174.585 177.167 -2.582 RESID 83 (K): CA 54.369 54.369 58.847 -4.478 RESID 83 (K): CB 35.540 35.540 32.452 3.088 RESID 83 (K): H 7.547 7.547 7.829 -0.282 RESID 84 (K): N 124.921 124.921 115.973 8.948 RESID 84 (K): HA 3.073 3.073 4.390 -1.317 RESID 84 (K): C 176.545 176.545 178.017 -1.472 RESID 84 (K): CA 59.680 59.680 57.888 1.792 RESID 84 (K): CB 31.920 31.920 33.229 -1.309 RESID 84 (K): H 8.162 8.162 7.492 0.670 RESID 85 (D): N 116.468 116.468 117.849 -1.381 RESID 85 (D): HA 4.192 4.192 4.539 -0.347 RESID 85 (D): C 176.385 176.385 174.948 1.437 RESID 85 (D): CA 56.789 56.789 54.675 2.114 RESID 85 (D): CB 39.780 39.780 41.384 -1.604 RESID 85 (D): H 8.682 8.682 8.246 0.436 RESID 86 (S): N 114.601 114.601 117.101 -2.500 RESID 86 (S): HA 4.183 4.183 4.815 -0.632 RESID 86 (S): C 179.169 179.169 172.038 7.131 RESID 86 (S): CA 60.939 60.939 55.285 5.654 RESID 86 (S): CB 62.823 62.823 64.973 -2.150 RESID 86 (S): H 7.200 7.200 7.581 -0.381 RESID 87 (V): HA 2.698 2.698 4.051 -1.353 RESID 87 (V): C 178.806 178.806 175.028 3.778 RESID 87 (V): CA 66.028 66.028 62.800 3.228 RESID 87 (V): CB 31.461 31.461 31.107 0.354 RESID 88 (V): N 120.424 120.424 121.954 -1.530 RESID 88 (V): HA 3.485 3.485 4.249 -0.764 RESID 88 (V): C 176.208 176.208 175.743 0.465 RESID 88 (V): CA 66.735 66.735 61.454 5.281 RESID 88 (V): CB 31.948 31.948 34.783 -2.835 RESID 88 (V): H 7.190 7.190 7.763 -0.573 N HA C CA CB H RESID 11 (M): -1.655 -0.290 ----- 0.424 -1.173 0.139 RESID 12 (R): 3.661 -0.280 ----- -0.075 -0.366 -0.205 RESID 13 (D): 0.327 -0.071 1.556 0.311 -0.119 0.205 RESID 14 (Y): 0.800 -0.361 -1.375 0.364 -3.605 -0.113 RESID 15 (I): 4.663 0.031 -0.005 -1.103 0.593 -0.008 RESID 16 (C): 11.830 -0.391 -1.091 4.741 1.087 1.283 RESID 17 (E): 6.004 0.902 -2.004 -0.374 -1.153 1.759 RESID 18 (Y): -0.883 -0.019 -1.281 -1.214 -1.007 1.250 RESID 19 (C): -2.622 0.871 -1.063 -3.204 4.489 0.151 RESID 20 (A): -0.162 0.549 -1.166 0.043 -1.371 0.730 RESID 21 (R): 1.549 0.006 -3.215 -0.996 2.334 0.239 RESID 22 (A): 3.607 1.215 -3.363 -5.632 3.388 0.298 RESID 23 (F): -1.587 0.478 -4.249 -4.230 4.173 1.229 RESID 24 (K): 1.943 0.774 -1.438 -1.707 1.113 0.976 RESID 25 (S): -4.561 0.344 0.709 -4.997 3.061 0.234 RESID 26 (S): 7.106 ----- -0.245 0.010 0.261 1.187 RESID 27 (H): ----- -0.261 -2.354 2.561 0.052 ----- RESID 28 (N): 3.183 -0.448 ----- 2.391 0.208 0.339 RESID 29 (L): -1.468 -0.978 -0.127 3.148 ----- -0.292 RESID 30 (A): 0.429 -0.445 1.191 3.791 -1.321 0.145 RESID 31 (V): -3.059 -0.597 0.863 5.109 1.254 0.084 RESID 32 (H): ----- -0.289 5.866 2.619 -1.661 ----- RESID 33 (R): -3.667 -0.970 4.391 3.857 -0.141 0.771 RESID 34 (M): -7.464 -0.783 1.430 3.665 -3.526 -1.154 RESID 35 (I): -12.854 -0.289 2.736 1.840 -0.116 -1.081 RESID 36 (H): -10.181 -0.215 5.127 -0.209 -0.956 -1.122 RESID 37 (T): -4.917 -0.380 4.188 -0.341 -2.920 -0.152 RESID 38 (G): 3.201 ----- 0.343 3.108 ----- 0.682 RESID 39 (E): -5.020 -0.139 0.839 -1.136 ----- -0.937 RESID 40 (K): -2.832 -0.009 0.343 -0.525 -3.380 0.641 RESID 41 (P): ----- -0.436 0.417 2.115 -0.305 ----- RESID 42 (L): -5.296 0.038 ----- 1.496 -1.288 0.249 RESID 43 (Q): -4.368 0.966 0.701 -2.913 4.439 -0.452 RESID 44 (C): 7.739 -0.142 0.321 0.898 2.294 1.867 RESID 45 (E): 6.687 0.247 -4.048 -1.708 0.481 0.449 RESID 46 (I): 3.708 -0.271 -0.947 -0.790 1.461 0.333 RESID 47 (C): -1.090 0.833 -0.914 -3.666 5.596 0.856 RESID 48 (G): 1.328 ----- 0.087 -2.017 ----- 0.381 RESID 49 (F): 5.154 0.140 -1.126 -1.859 2.520 -0.275 RESID 50 (T): 5.946 0.926 -3.581 -6.298 3.190 -0.417 RESID 51 (C): -5.008 0.713 -3.877 -6.988 2.732 0.078 RESID 52 (R): ----- 0.439 -5.924 -3.016 1.254 ----- RESID 53 (Q): -3.197 0.723 ----- -4.350 2.768 -0.056 RESID 54 (K): 9.359 -0.251 -2.252 1.001 0.023 1.598 RESID 55 (A): 0.562 -0.073 -2.764 0.681 -0.719 2.009 RESID 56 (S): -2.955 -0.235 2.370 1.421 0.161 -1.067 RESID 57 (L): 5.946 0.163 3.364 1.974 -0.879 -0.201 RESID 58 (N): 6.798 -0.227 1.390 2.234 0.712 0.164 RESID 59 (W): 0.515 -0.166 1.492 1.569 -0.205 -0.443 RESID 60 (H): 2.695 -0.953 0.109 4.310 -3.372 0.569 RESID 61 (M): -5.575 -0.332 2.601 1.880 -0.498 0.058 RESID 62 (K): -3.997 -0.056 0.113 1.488 -1.925 -0.713 RESID 63 (K): -1.171 -0.805 3.894 2.803 -3.911 -0.634 RESID 64 (H): -4.588 -0.014 5.670 0.558 -3.798 -1.476 RESID 65 (D): -4.904 -0.481 1.431 1.983 -0.901 -1.166 RESID 66 (A): -7.149 0.012 -3.868 -0.848 0.099 -0.567 RESID 67 (D): -1.884 -0.263 0.101 -0.441 -0.261 -0.196 RESID 68 (S): 0.979 -0.731 3.456 3.069 -1.193 -0.034 RESID 69 (F): -1.427 -0.224 1.777 0.337 ----- -0.801 RESID 70 (Y): -2.806 0.759 -0.866 -2.568 -0.233 0.433 RESID 71 (Q): 2.158 -0.016 1.326 0.025 4.369 0.377 RESID 72 (F): -1.749 -0.060 0.244 1.817 -1.830 -0.153 RESID 73 (S): -1.925 0.727 1.253 -1.461 1.290 -0.343 RESID 74 (C): 7.070 -0.516 0.619 2.130 0.852 1.332 RESID 75 (N): ----- 0.503 -3.417 -0.972 -1.244 ----- RESID 76 (I): 5.063 0.064 ----- -1.159 1.269 0.496 RESID 77 (C): -3.013 1.305 -2.156 -3.535 5.950 0.598 RESID 78 (G): 2.857 ----- 0.463 -2.546 ----- 0.758 RESID 79 (K): 1.910 0.192 -1.695 -2.587 2.214 0.023 RESID 80 (K): 2.236 0.889 -4.497 -3.953 3.412 -0.036 RESID 81 (F): -3.027 0.260 -3.413 -4.511 5.341 0.576 RESID 82 (E): 0.842 -0.131 -2.758 -1.045 1.171 0.332 RESID 83 (K): -3.257 0.360 -2.582 -4.478 3.088 -0.282 RESID 84 (K): 8.948 -1.317 -1.472 1.792 -1.309 0.670 RESID 85 (D): -1.381 -0.347 1.437 2.114 -1.604 0.436 RESID 86 (S): -2.500 -0.632 7.131 5.654 -2.150 -0.381 RESID 87 (V): ----- -1.353 3.778 3.228 0.354 ----- RESID 88 (V): -1.530 -0.764 0.465 5.281 -2.835 -0.573 DATA CS_STAT_INFO N RMS: 4.680 ppm Count: 72 Average Difference: -0.001 +/- 4.713 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 81 Average Difference: 0.040 +/- 0.562 ppm DATA CS_STAT_INFO C RMS: 2.673 ppm Count: 72 Average Difference: -0.006 +/- 2.692 ppm DATA CS_STAT_INFO CA RMS: 2.816 ppm Count: 79 Average Difference: -0.019 +/- 2.834 ppm DATA CS_STAT_INFO CB RMS: 2.354 ppm Count: 73 Average Difference: -0.347 +/- 2.344 ppm DATA CS_STAT_INFO HN RMS: 0.759 ppm Count: 72 Average Difference: -0.162 +/- 0.746 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.998 -0.378 RESID 10 (H): CA 56.302 56.302 54.839 1.463 RESID 10 (H): CB 30.312 30.312 32.292 -1.980 RESID 11 (M): N 121.464 121.464 125.739 -4.275 RESID 11 (M): HA 4.387 4.387 4.727 -0.340 RESID 11 (M): CA 55.835 55.835 55.686 0.149 RESID 11 (M): CB 32.794 32.794 34.114 -1.320 RESID 11 (M): H 8.178 8.178 8.504 -0.326 RESID 12 (R): N 121.614 121.614 118.334 3.280 RESID 12 (R): HA 4.244 4.244 4.383 -0.139 RESID 12 (R): CA 55.802 55.802 56.436 -0.634 RESID 12 (R): CB 31.110 31.110 30.870 0.240 RESID 12 (R): H 8.209 8.209 8.475 -0.266 RESID 13 (D): N 119.634 119.634 119.905 -0.271 RESID 13 (D): HA 4.667 4.667 4.735 -0.068 RESID 13 (D): C 175.723 175.723 174.090 1.633 RESID 13 (D): CA 54.112 54.112 53.836 0.276 RESID 13 (D): CB 42.459 42.459 42.314 0.145 RESID 13 (D): H 7.858 7.858 7.716 0.142 RESID 14 (Y): N 120.932 120.932 120.821 0.111 RESID 14 (Y): HA 4.534 4.534 4.769 -0.235 RESID 14 (Y): C 174.767 174.767 176.394 -1.627 RESID 14 (Y): CA 57.521 57.521 57.574 -0.053 RESID 14 (Y): CB 38.608 38.608 41.753 -3.145 RESID 14 (Y): H 8.676 8.676 8.457 0.219 RESID 15 (I): N 124.585 124.585 119.490 5.095 RESID 15 (I): HA 4.714 4.714 4.657 0.057 RESID 15 (I): C 175.178 175.178 174.744 0.434 RESID 15 (I): CA 59.647 59.647 60.570 -0.923 RESID 15 (I): CB 39.969 39.969 38.714 1.255 RESID 15 (I): H 8.479 8.479 8.906 -0.427 RESID 16 (C): N 129.411 129.411 119.388 10.023 RESID 16 (C): HA 4.334 4.334 4.752 -0.418 RESID 16 (C): C 174.675 174.675 175.045 -0.370 RESID 16 (C): CA 61.303 61.303 58.496 2.807 RESID 16 (C): CB 30.233 30.233 31.058 -0.825 RESID 16 (C): H 9.141 9.141 7.901 1.240 RESID 17 (E): N 133.830 133.830 124.597 9.233 RESID 17 (E): HA 4.200 4.200 3.102 1.098 RESID 17 (E): C 175.826 175.826 177.733 -1.907 RESID 17 (E): CA 58.616 58.616 58.959 -0.343 RESID 17 (E): CB 28.133 28.133 29.584 -1.451 RESID 17 (E): H 10.744 10.744 8.789 1.955 RESID 18 (Y): N 121.850 121.850 122.588 -0.738 RESID 18 (Y): HA 4.316 4.316 4.289 0.027 RESID 18 (Y): C 176.782 176.782 177.738 -0.956 RESID 18 (Y): CA 60.371 60.371 61.491 -1.120 RESID 18 (Y): CB 37.374 37.374 37.963 -0.589 RESID 18 (Y): H 9.190 9.190 8.319 0.871 RESID 19 (C): N 116.138 116.138 118.548 -2.410 RESID 19 (C): HA 5.111 5.111 4.239 0.872 RESID 19 (C): C 176.019 176.019 177.141 -1.122 RESID 19 (C): CA 58.721 58.721 61.441 -2.720 RESID 19 (C): CB 32.573 32.573 27.737 4.836 RESID 19 (C): H 7.999 7.999 8.035 -0.036 RESID 20 (A): N 122.058 122.058 122.300 -0.242 RESID 20 (A): HA 4.140 4.140 3.429 0.711 RESID 20 (A): C 177.014 177.014 178.154 -1.140 RESID 20 (A): CA 54.584 54.584 55.008 -0.424 RESID 20 (A): CB 17.127 17.127 18.455 -1.328 RESID 20 (A): H 8.067 8.067 7.263 0.804 RESID 21 (R): N 121.286 121.286 118.966 2.320 RESID 21 (R): HA 4.003 4.003 4.000 0.003 RESID 21 (R): C 175.133 175.133 178.402 -3.269 RESID 21 (R): CA 58.236 58.236 59.150 -0.914 RESID 21 (R): CB 31.677 31.677 29.424 2.253 RESID 21 (R): H 7.947 7.947 7.737 0.210 RESID 22 (A): N 123.966 123.966 120.491 3.475 RESID 22 (A): HA 5.008 5.008 3.847 1.161 RESID 22 (A): C 175.750 175.750 179.138 -3.388 RESID 22 (A): CA 50.811 50.811 56.549 -5.738 RESID 22 (A): CB 21.928 21.928 18.701 3.227 RESID 22 (A): H 7.968 7.968 8.026 -0.058 RESID 23 (F): N 118.728 118.728 120.704 -1.976 RESID 23 (F): HA 4.678 4.678 4.197 0.481 RESID 23 (F): C 173.852 173.852 177.763 -3.911 RESID 23 (F): CA 57.367 57.367 61.974 -4.607 RESID 23 (F): CB 43.458 43.458 39.322 4.136 RESID 23 (F): H 9.004 9.004 7.854 1.150 RESID 24 (K): N 119.176 119.176 115.730 3.446 RESID 24 (K): HA 4.709 4.709 4.400 0.309 RESID 24 (K): C 176.934 176.934 178.077 -1.143 RESID 24 (K): CA 56.482 56.482 57.965 -1.483 RESID 24 (K): CB 33.111 33.111 32.129 0.982 RESID 24 (K): H 9.211 9.211 8.350 0.861 RESID 25 (S): N 110.950 110.950 116.257 -5.307 RESID 25 (S): HA 4.566 4.566 4.409 0.157 RESID 25 (S): C 175.671 175.671 175.401 0.270 RESID 25 (S): CA 55.683 55.683 59.402 -3.719 RESID 25 (S): CB 66.490 66.490 63.799 2.691 RESID 25 (S): H 7.474 7.474 7.542 -0.068 RESID 26 (S): N 119.411 119.411 113.591 5.820 RESID 26 (S): C 176.269 176.269 175.707 0.562 RESID 26 (S): CA 60.616 60.616 59.995 0.621 RESID 26 (S): CB 61.758 61.758 61.193 0.565 RESID 26 (S): H 8.487 8.487 7.701 0.786 RESID 27 (H): HA 4.258 4.258 4.470 -0.212 RESID 27 (H): C 173.658 173.658 175.671 -2.013 RESID 27 (H): CA 59.581 59.581 58.017 1.564 RESID 27 (H): CB 29.913 29.913 29.306 0.607 RESID 28 (N): N 117.126 117.126 114.512 2.614 RESID 28 (N): HA 4.216 4.216 4.628 -0.412 RESID 28 (N): CA 55.547 55.547 53.523 2.025 RESID 28 (N): CB 37.634 37.634 36.484 1.150 RESID 28 (N): H 7.681 7.681 7.725 -0.044 RESID 29 (L): N 121.121 121.121 123.694 -2.573 RESID 29 (L): HA 3.177 3.177 4.041 -0.864 RESID 29 (L): C 176.205 176.205 176.847 -0.642 RESID 29 (L): CA 57.893 57.893 54.977 2.916 RESID 29 (L): H 7.300 7.300 7.777 -0.477 RESID 30 (A): N 122.058 122.058 125.640 -3.582 RESID 30 (A): HA 3.917 3.917 4.147 -0.230 RESID 30 (A): C 178.363 178.363 177.633 0.730 RESID 30 (A): CA 55.487 55.487 53.284 2.203 RESID 30 (A): CB 17.947 17.947 19.610 -1.663 RESID 30 (A): H 7.987 7.987 7.714 0.273 RESID 31 (V): N 116.442 116.442 118.219 -1.777 RESID 31 (V): HA 3.556 3.556 4.574 -1.018 RESID 31 (V): C 176.352 176.352 174.386 1.966 RESID 31 (V): CA 65.936 65.936 59.331 6.605 RESID 31 (V): CB 32.281 32.281 32.387 -0.106 RESID 31 (V): H 7.636 7.636 7.728 -0.092 RESID 32 (H): HA 4.125 4.125 4.611 -0.486 RESID 32 (H): C 180.696 180.696 174.961 5.735 RESID 32 (H): CA 59.377 59.377 57.664 1.713 RESID 32 (H): CB 28.332 28.332 30.229 -1.897 RESID 33 (R): N 115.795 115.795 118.745 -2.950 RESID 33 (R): HA 3.658 3.658 4.653 -0.995 RESID 33 (R): C 178.735 178.735 174.483 4.252 RESID 33 (R): CA 60.012 60.012 55.953 4.059 RESID 33 (R): CB 31.144 31.144 32.136 -0.992 RESID 33 (R): H 8.633 8.633 8.259 0.374 RESID 34 (M): N 115.672 115.672 122.540 -6.868 RESID 34 (M): HA 4.211 4.211 4.952 -0.741 RESID 34 (M): C 176.427 176.427 175.004 1.423 RESID 34 (M): CA 57.866 57.866 54.650 3.216 RESID 34 (M): CB 32.221 32.221 36.176 -3.955 RESID 34 (M): H 7.057 7.057 8.415 -1.358 RESID 35 (I): N 116.381 116.381 128.932 -12.551 RESID 35 (I): HA 3.904 3.904 4.244 -0.340 RESID 35 (I): C 177.504 177.504 174.596 2.908 RESID 35 (I): CA 63.402 63.402 61.309 2.092 RESID 35 (I): CB 37.724 37.724 39.008 -1.284 RESID 35 (I): H 7.811 7.811 9.074 -1.263 RESID 36 (H): N 117.423 117.423 127.063 -9.640 RESID 36 (H): HA 4.481 4.481 5.048 -0.567 RESID 36 (H): C 178.413 178.413 173.800 4.613 RESID 36 (H): CA 55.260 55.260 55.297 -0.037 RESID 36 (H): CB 28.066 28.066 31.425 -3.359 RESID 36 (H): H 7.247 7.247 8.472 -1.225 RESID 37 (T): N 110.804 110.804 117.795 -6.991 RESID 37 (T): HA 4.160 4.160 4.407 -0.247 RESID 37 (T): C 177.179 177.179 174.069 3.110 RESID 37 (T): CA 62.791 62.791 62.555 0.236 RESID 37 (T): CB 69.712 69.712 71.480 -1.768 RESID 37 (T): H 7.553 7.553 7.737 -0.184 RESID 38 (G): N 110.842 110.842 109.755 1.087 RESID 38 (G): C 175.821 175.821 175.791 0.030 RESID 38 (G): CA 45.403 45.403 43.165 2.238 RESID 38 (G): H 8.195 8.195 7.596 0.599 RESID 39 (E): N 120.441 120.441 124.531 -4.090 RESID 39 (E): HA 4.238 4.238 4.420 -0.182 RESID 39 (E): C 175.390 175.390 174.765 0.625 RESID 39 (E): CA 56.572 56.572 57.748 -1.176 RESID 39 (E): H 7.953 7.953 8.777 -0.824 RESID 40 (K): N 123.624 123.624 127.004 -3.380 RESID 40 (K): HA 4.534 4.534 4.553 -0.019 RESID 40 (K): C 174.124 174.124 174.494 -0.370 RESID 40 (K): CA 54.236 54.236 55.271 -1.035 RESID 40 (K): CB 32.769 32.769 36.364 -3.595 RESID 40 (K): H 8.321 8.321 8.421 -0.100 RESID 41 (P): HA 4.404 4.404 4.979 -0.575 RESID 41 (P): C 176.103 176.103 176.157 -0.054 RESID 41 (P): CA 63.174 63.174 62.735 0.439 RESID 41 (P): CB 32.306 32.306 32.608 -0.302 RESID 42 (L): N 122.177 122.177 126.850 -4.673 RESID 42 (L): HA 4.381 4.381 4.745 -0.364 RESID 42 (L): CA 54.626 54.626 52.607 2.019 RESID 42 (L): CB 42.719 42.719 45.860 -3.141 RESID 42 (L): H 8.293 8.293 8.443 -0.150 RESID 43 (Q): N 119.188 119.188 118.681 0.507 RESID 43 (Q): HA 5.181 5.181 4.382 0.799 RESID 43 (Q): C 176.325 176.325 175.875 0.450 RESID 43 (Q): CA 53.898 53.898 57.206 -3.308 RESID 43 (Q): CB 32.969 32.969 29.521 3.448 RESID 43 (Q): H 8.180 8.180 8.483 -0.303 RESID 44 (C): N 127.346 127.346 119.686 7.660 RESID 44 (C): HA 4.453 4.453 4.691 -0.238 RESID 44 (C): C 175.677 175.677 175.643 0.034 RESID 44 (C): CA 59.437 59.437 58.065 1.372 RESID 44 (C): CB 30.721 30.721 28.514 2.207 RESID 44 (C): H 9.299 9.299 8.251 1.048 RESID 45 (E): N 131.846 131.846 124.235 7.611 RESID 45 (E): HA 4.178 4.178 4.129 0.049 RESID 45 (E): C 174.655 174.655 177.530 -2.875 RESID 45 (E): CA 58.342 58.342 59.397 -1.055 RESID 45 (E): CB 29.819 29.819 29.155 0.664 RESID 45 (E): H 9.602 9.602 9.103 0.499 RESID 46 (I): N 121.898 121.898 119.615 2.283 RESID 46 (I): HA 3.840 3.840 4.025 -0.185 RESID 46 (I): C 177.404 177.404 178.475 -1.071 RESID 46 (I): CA 63.494 63.494 64.072 -0.578 RESID 46 (I): CB 38.461 38.461 36.751 1.710 RESID 46 (I): H 8.973 8.973 8.644 0.329 RESID 47 (C): N 117.274 117.274 117.922 -0.648 RESID 47 (C): HA 5.231 5.231 4.418 0.813 RESID 47 (C): C 176.087 176.087 176.749 -0.662 RESID 47 (C): CA 58.455 58.455 61.759 -3.304 RESID 47 (C): CB 33.590 33.590 27.712 5.878 RESID 47 (C): H 8.432 8.432 7.360 1.072 RESID 48 (G): N 112.655 112.655 109.838 2.817 RESID 48 (G): C 177.177 177.177 177.169 0.008 RESID 48 (G): CA 46.253 46.253 48.413 -2.159 RESID 48 (G): H 8.016 8.016 7.681 0.335 RESID 49 (F): N 125.000 125.000 118.948 6.052 RESID 49 (F): HA 4.272 4.272 4.151 0.121 RESID 49 (F): C 176.313 176.313 177.812 -1.499 RESID 49 (F): CA 59.750 59.750 62.203 -2.454 RESID 49 (F): CB 41.278 41.278 38.724 2.554 RESID 49 (F): H 8.333 8.333 8.543 -0.210 RESID 50 (T): N 118.297 118.297 112.992 5.305 RESID 50 (T): HA 5.150 5.150 4.191 0.959 RESID 50 (T): C 173.480 173.480 176.746 -3.266 RESID 50 (T): CA 59.186 59.186 65.143 -5.957 RESID 50 (T): CB 71.954 71.954 68.824 3.130 RESID 50 (T): H 7.336 7.336 7.617 -0.281 RESID 51 (C): N 115.101 115.101 120.482 -5.381 RESID 51 (C): HA 4.540 4.540 3.824 0.716 RESID 51 (C): C 173.381 173.381 177.295 -3.914 RESID 51 (C): CA 56.305 56.305 63.127 -6.822 RESID 51 (C): CB 30.578 30.578 27.940 2.638 RESID 51 (C): H 8.318 8.318 8.222 0.096 RESID 52 (R): HA 4.566 4.566 4.301 0.265 RESID 52 (R): C 172.494 172.494 178.318 -5.824 RESID 52 (R): CA 56.923 56.923 59.600 -2.677 RESID 52 (R): CB 31.891 31.891 30.393 1.498 RESID 53 (Q): N 115.534 115.534 119.463 -3.929 RESID 53 (Q): HA 4.719 4.719 4.050 0.669 RESID 53 (Q): CA 54.637 54.637 58.497 -3.860 RESID 53 (Q): CB 30.904 30.904 28.167 2.737 RESID 53 (Q): H 7.649 7.649 7.727 -0.078 RESID 54 (K): N 127.065 127.065 118.418 8.647 RESID 54 (K): HA 3.771 3.771 4.061 -0.290 RESID 54 (K): C 176.035 176.035 178.501 -2.466 RESID 54 (K): CA 59.833 59.833 58.139 1.694 RESID 54 (K): CB 32.087 32.087 31.761 0.326 RESID 54 (K): H 9.132 9.132 7.776 1.356 RESID 55 (A): N 120.230 120.230 121.525 -1.295 RESID 55 (A): HA 4.135 4.135 4.773 -0.638 RESID 55 (A): C 176.728 176.728 178.426 -1.698 RESID 55 (A): CA 55.456 55.456 52.496 2.960 RESID 55 (A): CB 18.224 18.224 18.010 0.214 RESID 55 (A): H 9.016 9.016 7.310 1.706 RESID 56 (S): N 112.225 112.225 116.096 -3.871 RESID 56 (S): HA 4.509 4.509 4.083 0.426 RESID 56 (S): C 178.309 178.309 175.001 3.308 RESID 56 (S): CA 61.172 61.172 61.134 0.038 RESID 56 (S): CB 62.925 62.925 63.353 -0.429 RESID 56 (S): H 7.097 7.097 7.447 -0.350 RESID 57 (L): N 126.317 126.317 118.879 7.438 RESID 57 (L): HA 4.327 4.327 4.453 -0.126 RESID 57 (L): C 180.642 180.642 179.081 1.561 RESID 57 (L): CA 58.038 58.038 57.781 0.257 RESID 57 (L): CB 41.443 41.443 42.380 -0.937 RESID 57 (L): H 7.667 7.667 7.605 0.062 RESID 58 (N): N 118.325 118.325 118.160 0.165 RESID 58 (N): HA 4.364 4.364 4.603 -0.239 RESID 58 (N): C 176.770 176.770 178.137 -1.367 RESID 58 (N): CA 56.457 56.457 56.948 -0.491 RESID 58 (N): CB 37.852 37.852 38.221 -0.369 RESID 58 (N): H 8.533 8.533 8.664 -0.131 RESID 59 (W): N 119.802 119.802 122.047 -2.245 RESID 59 (W): HA 4.349 4.349 4.375 -0.026 RESID 59 (W): C 178.160 178.160 177.299 0.861 RESID 59 (W): CA 60.432 60.432 60.103 0.329 RESID 59 (W): CB 29.304 29.304 29.186 0.119 RESID 59 (W): H 7.914 7.914 7.913 0.001 RESID 60 (H): N 119.175 119.175 116.794 2.381 RESID 60 (H): HA 3.675 3.675 4.504 -0.829 RESID 60 (H): C 174.721 174.721 174.251 0.470 RESID 60 (H): CA 60.038 60.038 56.041 3.997 RESID 60 (H): CB 28.143 28.143 30.012 -1.869 RESID 60 (H): H 8.131 8.131 7.512 0.619 RESID 61 (M): N 114.602 114.602 114.588 0.014 RESID 61 (M): HA 4.127 4.127 4.792 -0.665 RESID 61 (M): C 178.337 178.337 175.754 2.583 RESID 61 (M): CA 57.177 57.177 53.934 3.243 RESID 61 (M): CB 30.085 30.085 32.262 -2.177 RESID 61 (M): H 8.448 8.448 7.648 0.800 RESID 62 (K): N 118.858 118.858 119.451 -0.593 RESID 62 (K): HA 3.998 3.998 4.008 -0.010 RESID 62 (K): C 176.716 176.716 176.856 -0.140 RESID 62 (K): CA 58.512 58.512 59.031 -0.519 RESID 62 (K): CB 31.694 31.694 32.880 -1.185 RESID 62 (K): H 7.285 7.285 8.119 -0.834 RESID 63 (K): N 117.683 117.683 117.086 0.597 RESID 63 (K): HA 3.793 3.793 4.518 -0.725 RESID 63 (K): C 179.150 179.150 175.076 4.074 RESID 63 (K): CA 57.827 57.827 54.383 3.444 RESID 63 (K): CB 31.272 31.272 35.340 -4.068 RESID 63 (K): H 7.516 7.516 7.844 -0.328 RESID 64 (H): N 115.200 115.200 119.578 -4.378 RESID 64 (H): HA 4.708 4.708 4.819 -0.111 RESID 64 (H): C 178.727 178.727 173.200 5.527 RESID 64 (H): CA 55.628 55.628 54.841 0.787 RESID 64 (H): CB 28.782 28.782 32.600 -3.818 RESID 64 (H): H 7.155 7.155 8.459 -1.304 RESID 65 (D): N 120.441 120.441 121.521 -1.080 RESID 65 (D): HA 4.503 4.503 4.885 -0.382 RESID 65 (D): C 177.648 177.648 176.352 1.296 RESID 65 (D): CA 55.296 55.296 53.236 2.059 RESID 65 (D): CB 41.122 41.122 41.565 -0.443 RESID 65 (D): H 7.653 7.653 8.648 -0.995 RESID 66 (A): N 123.184 123.184 129.321 -6.137 RESID 66 (A): HA 4.141 4.141 4.213 -0.072 RESID 66 (A): C 175.172 175.172 178.532 -3.360 RESID 66 (A): CA 53.693 53.693 54.464 -0.771 RESID 66 (A): CB 19.049 19.049 18.926 0.123 RESID 66 (A): H 8.088 8.088 8.573 -0.485 RESID 67 (D): N 117.608 117.608 118.990 -1.382 RESID 67 (D): HA 4.175 4.175 4.523 -0.348 RESID 67 (D): C 176.687 176.687 176.479 0.208 RESID 67 (D): CA 54.842 54.842 55.348 -0.506 RESID 67 (D): CB 40.957 40.957 41.676 -0.719 RESID 67 (D): H 7.999 7.999 8.277 -0.278 RESID 68 (S): N 114.794 114.794 112.042 2.752 RESID 68 (S): HA 4.145 4.145 4.795 -0.650 RESID 68 (S): C 178.056 178.056 174.592 3.464 RESID 68 (S): CA 59.397 59.397 56.422 2.975 RESID 68 (S): CB 63.682 63.682 64.989 -1.307 RESID 68 (S): H 7.797 7.797 8.111 -0.314 RESID 69 (F): N 120.277 120.277 123.280 -3.003 RESID 69 (F): HA 4.474 4.474 4.543 -0.069 RESID 69 (F): C 176.959 176.959 174.634 2.325 RESID 69 (F): CA 58.048 58.048 58.221 -0.173 RESID 69 (F): H 7.850 7.850 8.659 -0.809 RESID 70 (Y): N 121.023 121.023 120.930 0.093 RESID 70 (Y): HA 4.494 4.494 4.036 0.458 RESID 70 (Y): C 174.330 174.330 175.168 -0.838 RESID 70 (Y): CA 56.491 56.491 57.537 -1.046 RESID 70 (Y): CB 37.727 37.727 39.300 -1.573 RESID 70 (Y): H 7.818 7.818 8.169 -0.351 RESID 71 (Q): N 119.046 119.046 119.042 0.004 RESID 71 (Q): HA 4.085 4.085 4.169 -0.084 RESID 71 (Q): C 175.830 175.830 174.089 1.741 RESID 71 (Q): CA 56.485 56.485 56.308 0.177 RESID 71 (Q): CB 30.291 30.291 26.316 3.975 RESID 71 (Q): H 8.352 8.352 8.043 0.309 RESID 72 (F): N 117.779 117.779 118.129 -0.350 RESID 72 (F): HA 4.850 4.850 4.521 0.329 RESID 72 (F): C 176.323 176.323 175.365 0.958 RESID 72 (F): CA 57.157 57.157 55.652 1.505 RESID 72 (F): CB 41.106 41.106 41.315 -0.209 RESID 72 (F): H 7.901 7.901 7.721 0.180 RESID 73 (S): N 114.707 114.707 117.269 -2.562 RESID 73 (S): HA 5.469 5.469 4.110 1.359 RESID 73 (S): C 175.151 175.151 173.756 1.395 RESID 73 (S): CA 57.026 57.026 59.618 -2.592 RESID 73 (S): CB 65.963 65.963 63.247 2.716 RESID 73 (S): H 8.744 8.744 8.667 0.077 RESID 74 (C): N 124.143 124.143 116.563 7.580 RESID 74 (C): HA 4.391 4.391 4.545 -0.154 RESID 74 (C): C 174.848 174.848 174.796 0.052 RESID 74 (C): CA 59.743 59.743 57.501 2.242 RESID 74 (C): CB 30.581 30.581 29.105 1.476 RESID 74 (C): H 9.154 9.154 7.541 1.613 RESID 75 (N): HA 4.501 4.501 4.327 0.173 RESID 75 (N): C 173.664 173.664 177.226 -3.562 RESID 75 (N): CA 55.316 55.316 56.150 -0.834 RESID 75 (N): CB 36.774 36.774 37.806 -1.032 RESID 76 (I): N 123.143 123.143 118.725 4.418 RESID 76 (I): HA 3.908 3.908 3.891 0.017 RESID 76 (I): CA 63.223 63.223 64.849 -1.626 RESID 76 (I): CB 38.269 38.269 37.727 0.542 RESID 76 (I): H 8.921 8.921 8.324 0.597 RESID 77 (C): N 116.298 116.298 118.442 -2.144 RESID 77 (C): HA 5.159 5.159 4.019 1.140 RESID 77 (C): C 174.401 174.401 176.698 -2.297 RESID 77 (C): CA 58.394 58.394 61.486 -3.092 RESID 77 (C): CB 32.743 32.743 26.933 5.810 RESID 77 (C): H 8.243 8.243 7.375 0.868 RESID 78 (G): N 113.607 113.607 111.322 2.285 RESID 78 (G): C 176.862 176.862 176.541 0.321 RESID 78 (G): CA 46.321 46.321 48.642 -2.321 RESID 78 (G): H 8.060 8.060 7.289 0.771 RESID 79 (K): N 123.134 123.134 120.973 2.161 RESID 79 (K): HA 3.950 3.950 3.835 0.115 RESID 79 (K): C 176.484 176.484 178.155 -1.671 RESID 79 (K): CA 58.342 58.342 61.102 -2.760 RESID 79 (K): CB 33.770 33.770 31.433 2.337 RESID 79 (K): H 7.977 7.977 8.280 -0.303 RESID 80 (K): N 121.440 121.440 118.944 2.496 RESID 80 (K): HA 4.884 4.884 3.968 0.916 RESID 80 (K): C 173.961 173.961 178.442 -4.481 RESID 80 (K): CA 55.524 55.524 59.319 -3.795 RESID 80 (K): CB 35.024 35.024 31.505 3.519 RESID 80 (K): H 7.918 7.918 7.572 0.346 RESID 81 (F): N 116.724 116.724 119.872 -3.148 RESID 81 (F): HA 4.598 4.598 4.315 0.283 RESID 81 (F): C 174.541 174.541 177.911 -3.370 RESID 81 (F): CA 57.359 57.359 61.918 -4.559 RESID 81 (F): CB 44.738 44.738 39.392 5.346 RESID 81 (F): H 8.725 8.725 7.762 0.963 RESID 82 (E): N 120.474 120.474 119.638 0.836 RESID 82 (E): HA 4.155 4.155 4.374 -0.219 RESID 82 (E): C 175.832 175.832 179.032 -3.200 RESID 82 (E): CA 57.900 57.900 59.401 -1.501 RESID 82 (E): CB 30.829 30.829 29.817 1.012 RESID 82 (E): H 8.775 8.775 8.405 0.370 RESID 83 (K): N 114.607 114.607 117.052 -2.445 RESID 83 (K): HA 4.607 4.607 4.188 0.419 RESID 83 (K): C 174.585 174.585 177.037 -2.452 RESID 83 (K): CA 54.369 54.369 58.853 -4.484 RESID 83 (K): CB 35.540 35.540 32.222 3.318 RESID 83 (K): H 7.547 7.547 8.060 -0.513 RESID 84 (K): N 124.921 124.921 116.933 7.988 RESID 84 (K): HA 3.073 3.073 4.308 -1.235 RESID 84 (K): C 176.545 176.545 178.443 -1.898 RESID 84 (K): CA 59.680 59.680 57.573 2.107 RESID 84 (K): CB 31.920 31.920 32.958 -1.038 RESID 84 (K): H 8.162 8.162 7.450 0.712 RESID 85 (D): N 116.468 116.468 118.885 -2.417 RESID 85 (D): HA 4.192 4.192 4.273 -0.081 RESID 85 (D): C 176.385 176.385 175.956 0.429 RESID 85 (D): CA 56.789 56.789 56.166 0.623 RESID 85 (D): CB 39.780 39.780 41.030 -1.250 RESID 85 (D): H 8.682 8.682 8.044 0.638 RESID 86 (S): N 114.601 114.601 116.318 -1.717 RESID 86 (S): HA 4.183 4.183 4.804 -0.621 RESID 86 (S): C 179.169 179.169 172.430 6.739 RESID 86 (S): CA 60.939 60.939 54.761 6.178 RESID 86 (S): CB 62.823 62.823 63.554 -0.731 RESID 86 (S): H 7.200 7.200 7.601 -0.401 RESID 87 (V): HA 2.698 2.698 4.185 -1.487 RESID 87 (V): C 178.806 178.806 175.389 3.417 RESID 87 (V): CA 66.028 66.028 62.133 3.895 RESID 87 (V): CB 31.461 31.461 30.202 1.259 RESID 88 (V): N 120.424 120.424 123.092 -2.668 RESID 88 (V): HA 3.485 3.485 4.263 -0.778 RESID 88 (V): C 176.208 176.208 175.318 0.890 RESID 88 (V): CA 66.735 66.735 61.651 5.084 RESID 88 (V): CB 31.948 31.948 32.396 -0.448 RESID 88 (V): H 7.190 7.190 7.996 -0.806 N HA C CA CB H RESID 11 (M): -4.275 -0.340 ----- 0.149 -1.320 -0.326 RESID 12 (R): 3.280 -0.139 ----- -0.634 0.240 -0.266 RESID 13 (D): -0.271 -0.068 1.633 0.276 0.145 0.142 RESID 14 (Y): 0.111 -0.235 -1.627 -0.053 -3.145 0.219 RESID 15 (I): 5.095 0.057 0.434 -0.923 1.255 -0.427 RESID 16 (C): 10.023 -0.418 -0.370 2.807 -0.825 1.240 RESID 17 (E): 9.233 1.098 -1.907 -0.343 -1.451 1.955 RESID 18 (Y): -0.738 0.027 -0.956 -1.120 -0.589 0.871 RESID 19 (C): -2.410 0.872 -1.122 -2.720 4.836 -0.036 RESID 20 (A): -0.242 0.711 -1.140 -0.424 -1.328 0.804 RESID 21 (R): 2.320 0.003 -3.269 -0.914 2.253 0.210 RESID 22 (A): 3.475 1.161 -3.388 -5.738 3.227 -0.058 RESID 23 (F): -1.976 0.481 -3.911 -4.607 4.136 1.150 RESID 24 (K): 3.446 0.309 -1.143 -1.483 0.982 0.861 RESID 25 (S): -5.307 0.157 0.270 -3.719 2.691 -0.068 RESID 26 (S): 5.820 ----- 0.562 0.621 0.565 0.786 RESID 27 (H): ----- -0.212 -2.013 1.564 0.607 ----- RESID 28 (N): 2.614 -0.412 ----- 2.025 1.150 -0.044 RESID 29 (L): -2.573 -0.864 -0.642 2.916 ----- -0.477 RESID 30 (A): -3.582 -0.230 0.730 2.203 -1.663 0.273 RESID 31 (V): -1.777 -1.018 1.966 6.605 -0.106 -0.092 RESID 32 (H): ----- -0.486 5.735 1.713 -1.897 ----- RESID 33 (R): -2.950 -0.995 4.252 4.059 -0.992 0.374 RESID 34 (M): -6.868 -0.741 1.423 3.216 -3.955 -1.358 RESID 35 (I): -12.551 -0.340 2.908 2.092 -1.284 -1.263 RESID 36 (H): -9.640 -0.567 4.613 -0.037 -3.359 -1.225 RESID 37 (T): -6.991 -0.247 3.110 0.236 -1.768 -0.184 RESID 38 (G): 1.087 ----- 0.030 2.238 ----- 0.599 RESID 39 (E): -4.090 -0.182 0.625 -1.176 ----- -0.824 RESID 40 (K): -3.380 -0.019 -0.370 -1.035 -3.595 -0.100 RESID 41 (P): ----- -0.575 -0.054 0.439 -0.302 ----- RESID 42 (L): -4.673 -0.364 ----- 2.019 -3.141 -0.150 RESID 43 (Q): 0.507 0.799 0.450 -3.308 3.448 -0.303 RESID 44 (C): 7.660 -0.238 0.034 1.372 2.207 1.048 RESID 45 (E): 7.611 0.049 -2.875 -1.055 0.664 0.499 RESID 46 (I): 2.283 -0.185 -1.071 -0.578 1.710 0.329 RESID 47 (C): -0.648 0.813 -0.662 -3.304 5.878 1.072 RESID 48 (G): 2.817 ----- 0.008 -2.159 ----- 0.335 RESID 49 (F): 6.052 0.121 -1.499 -2.454 2.554 -0.210 RESID 50 (T): 5.305 0.959 -3.266 -5.957 3.130 -0.281 RESID 51 (C): -5.381 0.716 -3.914 -6.822 2.638 0.096 RESID 52 (R): ----- 0.265 -5.824 -2.677 1.498 ----- RESID 53 (Q): -3.929 0.669 ----- -3.860 2.737 -0.078 RESID 54 (K): 8.647 -0.290 -2.466 1.694 0.326 1.356 RESID 55 (A): -1.295 -0.638 -1.698 2.960 0.214 1.706 RESID 56 (S): -3.871 0.426 3.308 0.038 -0.429 -0.350 RESID 57 (L): 7.438 -0.126 1.561 0.257 -0.937 0.062 RESID 58 (N): 0.165 -0.239 -1.367 -0.491 -0.369 -0.131 RESID 59 (W): -2.245 -0.026 0.861 0.329 0.119 0.001 RESID 60 (H): 2.381 -0.829 0.470 3.997 -1.869 0.619 RESID 61 (M): 0.014 -0.665 2.583 3.243 -2.177 0.800 RESID 62 (K): -0.593 -0.010 -0.140 -0.519 -1.185 -0.834 RESID 63 (K): 0.597 -0.725 4.074 3.444 -4.068 -0.328 RESID 64 (H): -4.378 -0.111 5.527 0.787 -3.818 -1.304 RESID 65 (D): -1.080 -0.382 1.296 2.059 -0.443 -0.995 RESID 66 (A): -6.137 -0.072 -3.360 -0.771 0.123 -0.485 RESID 67 (D): -1.382 -0.348 0.208 -0.506 -0.719 -0.278 RESID 68 (S): 2.752 -0.650 3.464 2.975 -1.307 -0.314 RESID 69 (F): -3.003 -0.069 2.325 -0.173 ----- -0.809 RESID 70 (Y): 0.093 0.458 -0.838 -1.046 -1.573 -0.351 RESID 71 (Q): 0.004 -0.084 1.741 0.177 3.975 0.309 RESID 72 (F): -0.350 0.329 0.958 1.505 -0.209 0.180 RESID 73 (S): -2.562 1.359 1.395 -2.592 2.716 0.077 RESID 74 (C): 7.580 -0.154 0.052 2.242 1.476 1.613 RESID 75 (N): ----- 0.173 -3.562 -0.834 -1.032 ----- RESID 76 (I): 4.418 0.017 ----- -1.626 0.542 0.597 RESID 77 (C): -2.144 1.140 -2.297 -3.092 5.810 0.868 RESID 78 (G): 2.285 ----- 0.321 -2.321 ----- 0.771 RESID 79 (K): 2.161 0.115 -1.671 -2.760 2.337 -0.303 RESID 80 (K): 2.496 0.916 -4.481 -3.795 3.519 0.346 RESID 81 (F): -3.148 0.283 -3.370 -4.559 5.346 0.963 RESID 82 (E): 0.836 -0.219 -3.200 -1.501 1.012 0.370 RESID 83 (K): -2.445 0.419 -2.452 -4.484 3.318 -0.513 RESID 84 (K): 7.988 -1.235 -1.898 2.107 -1.038 0.712 RESID 85 (D): -2.417 -0.081 0.429 0.623 -1.250 0.638 RESID 86 (S): -1.717 -0.621 6.739 6.178 -0.731 -0.401 RESID 87 (V): ----- -1.487 3.417 3.895 1.259 ----- RESID 88 (V): -2.668 -0.778 0.890 5.084 -0.448 -0.806 DATA CS_STAT_INFO N RMS: 4.493 ppm Count: 72 Average Difference: -0.040 +/- 4.524 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 81 Average Difference: 0.048 +/- 0.571 ppm DATA CS_STAT_INFO C RMS: 2.561 ppm Count: 72 Average Difference: 0.048 +/- 2.578 ppm DATA CS_STAT_INFO CA RMS: 2.731 ppm Count: 79 Average Difference: 0.083 +/- 2.747 ppm DATA CS_STAT_INFO CB RMS: 2.367 ppm Count: 73 Average Difference: -0.333 +/- 2.359 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 72 Average Difference: -0.123 +/- 0.718 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.965 -0.345 RESID 10 (H): CA 56.302 56.302 54.907 1.395 RESID 10 (H): CB 30.312 30.312 31.802 -1.490 RESID 11 (M): N 121.464 121.464 124.043 -2.579 RESID 11 (M): HA 4.387 4.387 4.761 -0.374 RESID 11 (M): CA 55.835 55.835 55.354 0.481 RESID 11 (M): CB 32.794 32.794 34.642 -1.848 RESID 11 (M): H 8.178 8.178 8.073 0.105 RESID 12 (R): N 121.614 121.614 122.562 -0.948 RESID 12 (R): HA 4.244 4.244 4.270 -0.026 RESID 12 (R): CA 55.802 55.802 57.615 -1.813 RESID 12 (R): CB 31.110 31.110 30.524 0.586 RESID 12 (R): H 8.209 8.209 8.490 -0.281 RESID 13 (D): N 119.634 119.634 118.549 1.085 RESID 13 (D): HA 4.667 4.667 4.635 0.032 RESID 13 (D): C 175.723 175.723 173.841 1.882 RESID 13 (D): CA 54.112 54.112 53.629 0.483 RESID 13 (D): CB 42.459 42.459 42.369 0.090 RESID 13 (D): H 7.858 7.858 7.562 0.296 RESID 14 (Y): N 120.932 120.932 119.714 1.218 RESID 14 (Y): HA 4.534 4.534 4.722 -0.188 RESID 14 (Y): C 174.767 174.767 176.377 -1.610 RESID 14 (Y): CA 57.521 57.521 57.448 0.073 RESID 14 (Y): CB 38.608 38.608 41.799 -3.191 RESID 14 (Y): H 8.676 8.676 8.507 0.169 RESID 15 (I): N 124.585 124.585 123.938 0.647 RESID 15 (I): HA 4.714 4.714 4.193 0.521 RESID 15 (I): C 175.178 175.178 175.248 -0.070 RESID 15 (I): CA 59.647 59.647 62.673 -3.026 RESID 15 (I): CB 39.969 39.969 38.535 1.434 RESID 15 (I): H 8.479 8.479 8.708 -0.229 RESID 16 (C): N 129.411 129.411 115.981 13.430 RESID 16 (C): HA 4.334 4.334 4.788 -0.454 RESID 16 (C): C 174.675 174.675 175.145 -0.470 RESID 16 (C): CA 61.303 61.303 57.732 3.571 RESID 16 (C): CB 30.233 30.233 31.164 -0.931 RESID 16 (C): H 9.141 9.141 7.735 1.406 RESID 17 (E): N 133.830 133.830 126.315 7.515 RESID 17 (E): HA 4.200 4.200 3.283 0.917 RESID 17 (E): C 175.826 175.826 178.110 -2.284 RESID 17 (E): CA 58.616 58.616 59.293 -0.677 RESID 17 (E): CB 28.133 28.133 28.803 -0.670 RESID 17 (E): H 10.744 10.744 8.967 1.777 RESID 18 (Y): N 121.850 121.850 121.950 -0.100 RESID 18 (Y): HA 4.316 4.316 4.337 -0.021 RESID 18 (Y): C 176.782 176.782 177.831 -1.049 RESID 18 (Y): CA 60.371 60.371 61.719 -1.348 RESID 18 (Y): CB 37.374 37.374 38.228 -0.854 RESID 18 (Y): H 9.190 9.190 8.491 0.699 RESID 19 (C): N 116.138 116.138 117.927 -1.789 RESID 19 (C): HA 5.111 5.111 4.220 0.891 RESID 19 (C): C 176.019 176.019 176.985 -0.966 RESID 19 (C): CA 58.721 58.721 61.801 -3.080 RESID 19 (C): CB 32.573 32.573 27.157 5.416 RESID 19 (C): H 7.999 7.999 8.469 -0.470 RESID 20 (A): N 122.058 122.058 122.107 -0.049 RESID 20 (A): HA 4.140 4.140 3.558 0.582 RESID 20 (A): C 177.014 177.014 178.420 -1.406 RESID 20 (A): CA 54.584 54.584 54.955 -0.371 RESID 20 (A): CB 17.127 17.127 18.636 -1.509 RESID 20 (A): H 8.067 8.067 7.639 0.428 RESID 21 (R): N 121.286 121.286 119.577 1.709 RESID 21 (R): HA 4.003 4.003 4.026 -0.023 RESID 21 (R): C 175.133 175.133 178.508 -3.375 RESID 21 (R): CA 58.236 58.236 59.119 -0.883 RESID 21 (R): CB 31.677 31.677 29.349 2.328 RESID 21 (R): H 7.947 7.947 8.003 -0.056 RESID 22 (A): N 123.966 123.966 120.708 3.258 RESID 22 (A): HA 5.008 5.008 3.781 1.227 RESID 22 (A): C 175.750 175.750 179.268 -3.518 RESID 22 (A): CA 50.811 50.811 55.758 -4.947 RESID 22 (A): CB 21.928 21.928 18.032 3.896 RESID 22 (A): H 7.968 7.968 7.705 0.263 RESID 23 (F): N 118.728 118.728 120.476 -1.748 RESID 23 (F): HA 4.678 4.678 4.132 0.546 RESID 23 (F): C 173.852 173.852 177.687 -3.835 RESID 23 (F): CA 57.367 57.367 61.753 -4.386 RESID 23 (F): CB 43.458 43.458 39.283 4.175 RESID 23 (F): H 9.004 9.004 7.715 1.289 RESID 24 (K): N 119.176 119.176 116.928 2.248 RESID 24 (K): HA 4.709 4.709 4.239 0.470 RESID 24 (K): C 176.934 176.934 178.263 -1.329 RESID 24 (K): CA 56.482 56.482 58.233 -1.751 RESID 24 (K): CB 33.111 33.111 31.930 1.181 RESID 24 (K): H 9.211 9.211 8.215 0.996 RESID 25 (S): N 110.950 110.950 116.119 -5.169 RESID 25 (S): HA 4.566 4.566 4.247 0.319 RESID 25 (S): C 175.671 175.671 175.288 0.383 RESID 25 (S): CA 55.683 55.683 61.197 -5.514 RESID 25 (S): CB 66.490 66.490 63.690 2.800 RESID 25 (S): H 7.474 7.474 7.434 0.040 RESID 26 (S): N 119.411 119.411 111.066 8.345 RESID 26 (S): C 176.269 176.269 175.562 0.707 RESID 26 (S): CA 60.616 60.616 59.932 0.684 RESID 26 (S): CB 61.758 61.758 61.461 0.297 RESID 26 (S): H 8.487 8.487 7.126 1.361 RESID 27 (H): HA 4.258 4.258 4.454 -0.196 RESID 27 (H): C 173.658 173.658 176.604 -2.946 RESID 27 (H): CA 59.581 59.581 56.073 3.508 RESID 27 (H): CB 29.913 29.913 29.106 0.807 RESID 28 (N): N 117.126 117.126 116.793 0.333 RESID 28 (N): HA 4.216 4.216 4.590 -0.374 RESID 28 (N): CA 55.547 55.547 52.710 2.837 RESID 28 (N): CB 37.634 37.634 36.399 1.235 RESID 28 (N): H 7.681 7.681 7.689 -0.008 RESID 29 (L): N 121.121 121.121 123.789 -2.668 RESID 29 (L): HA 3.177 3.177 3.988 -0.811 RESID 29 (L): C 176.205 176.205 177.041 -0.836 RESID 29 (L): CA 57.893 57.893 54.667 3.226 RESID 29 (L): H 7.300 7.300 7.761 -0.461 RESID 30 (A): N 122.058 122.058 121.464 0.594 RESID 30 (A): HA 3.917 3.917 3.923 -0.006 RESID 30 (A): C 178.363 178.363 177.693 0.670 RESID 30 (A): CA 55.487 55.487 54.059 1.428 RESID 30 (A): CB 17.947 17.947 19.430 -1.483 RESID 30 (A): H 7.987 7.987 8.239 -0.252 RESID 31 (V): N 116.442 116.442 117.176 -0.734 RESID 31 (V): HA 3.556 3.556 4.507 -0.951 RESID 31 (V): C 176.352 176.352 174.549 1.803 RESID 31 (V): CA 65.936 65.936 59.078 6.857 RESID 31 (V): CB 32.281 32.281 31.636 0.645 RESID 31 (V): H 7.636 7.636 7.855 -0.219 RESID 32 (H): HA 4.125 4.125 4.552 -0.427 RESID 32 (H): C 180.696 180.696 174.765 5.931 RESID 32 (H): CA 59.377 59.377 56.959 2.418 RESID 32 (H): CB 28.332 28.332 30.300 -1.968 RESID 33 (R): N 115.795 115.795 119.721 -3.926 RESID 33 (R): HA 3.658 3.658 4.674 -1.016 RESID 33 (R): C 178.735 178.735 174.236 4.499 RESID 33 (R): CA 60.012 60.012 55.693 4.319 RESID 33 (R): CB 31.144 31.144 30.611 0.533 RESID 33 (R): H 8.633 8.633 8.322 0.311 RESID 34 (M): N 115.672 115.672 122.277 -6.605 RESID 34 (M): HA 4.211 4.211 5.236 -1.025 RESID 34 (M): C 176.427 176.427 175.211 1.216 RESID 34 (M): CA 57.866 57.866 54.315 3.551 RESID 34 (M): CB 32.221 32.221 35.834 -3.613 RESID 34 (M): H 7.057 7.057 8.229 -1.172 RESID 35 (I): N 116.381 116.381 127.328 -10.947 RESID 35 (I): HA 3.904 3.904 4.479 -0.575 RESID 35 (I): C 177.504 177.504 175.779 1.725 RESID 35 (I): CA 63.402 63.402 60.160 3.242 RESID 35 (I): CB 37.724 37.724 37.672 0.052 RESID 35 (I): H 7.811 7.811 8.777 -0.966 RESID 36 (H): N 117.423 117.423 128.360 -10.937 RESID 36 (H): HA 4.481 4.481 4.606 -0.125 RESID 36 (H): C 178.413 178.413 173.788 4.625 RESID 36 (H): CA 55.260 55.260 56.977 -1.717 RESID 36 (H): CB 28.066 28.066 27.826 0.240 RESID 36 (H): H 7.247 7.247 8.945 -1.698 RESID 37 (T): N 110.804 110.804 117.163 -6.359 RESID 37 (T): HA 4.160 4.160 4.364 -0.204 RESID 37 (T): C 177.179 177.179 173.810 3.369 RESID 37 (T): CA 62.791 62.791 62.934 -0.142 RESID 37 (T): CB 69.712 69.712 71.180 -1.468 RESID 37 (T): H 7.553 7.553 8.174 -0.621 RESID 38 (G): N 110.842 110.842 109.380 1.462 RESID 38 (G): C 175.821 175.821 175.016 0.805 RESID 38 (G): CA 45.403 45.403 43.251 2.152 RESID 38 (G): H 8.195 8.195 8.291 -0.096 RESID 39 (E): N 120.441 120.441 124.740 -4.299 RESID 39 (E): HA 4.238 4.238 4.702 -0.464 RESID 39 (E): C 175.390 175.390 175.242 0.148 RESID 39 (E): CA 56.572 56.572 56.069 0.503 RESID 39 (E): H 7.953 7.953 8.824 -0.871 RESID 40 (K): N 123.624 123.624 126.511 -2.887 RESID 40 (K): HA 4.534 4.534 4.263 0.271 RESID 40 (K): C 174.124 174.124 174.855 -0.731 RESID 40 (K): CA 54.236 54.236 56.474 -2.238 RESID 40 (K): CB 32.769 32.769 33.587 -0.818 RESID 40 (K): H 8.321 8.321 8.211 0.110 RESID 41 (P): HA 4.404 4.404 5.297 -0.893 RESID 41 (P): C 176.103 176.103 175.744 0.359 RESID 41 (P): CA 63.174 63.174 61.577 1.597 RESID 41 (P): CB 32.306 32.306 34.243 -1.937 RESID 42 (L): N 122.177 122.177 123.729 -1.552 RESID 42 (L): HA 4.381 4.381 4.408 -0.027 RESID 42 (L): CA 54.626 54.626 53.136 1.490 RESID 42 (L): CB 42.719 42.719 45.587 -2.868 RESID 42 (L): H 8.293 8.293 8.605 -0.312 RESID 43 (Q): N 119.188 119.188 119.630 -0.442 RESID 43 (Q): HA 5.181 5.181 4.261 0.920 RESID 43 (Q): C 176.325 176.325 175.180 1.145 RESID 43 (Q): CA 53.898 53.898 56.382 -2.484 RESID 43 (Q): CB 32.969 32.969 28.867 4.102 RESID 43 (Q): H 8.180 8.180 8.510 -0.330 RESID 44 (C): N 127.346 127.346 119.412 7.934 RESID 44 (C): HA 4.453 4.453 4.744 -0.291 RESID 44 (C): C 175.677 175.677 175.176 0.501 RESID 44 (C): CA 59.437 59.437 57.236 2.200 RESID 44 (C): CB 30.721 30.721 29.017 1.704 RESID 44 (C): H 9.299 9.299 7.496 1.803 RESID 45 (E): N 131.846 131.846 124.959 6.887 RESID 45 (E): HA 4.178 4.178 4.023 0.155 RESID 45 (E): C 174.655 174.655 177.968 -3.313 RESID 45 (E): CA 58.342 58.342 59.811 -1.469 RESID 45 (E): CB 29.819 29.819 29.114 0.705 RESID 45 (E): H 9.602 9.602 9.070 0.532 RESID 46 (I): N 121.898 121.898 120.286 1.612 RESID 46 (I): HA 3.840 3.840 4.010 -0.170 RESID 46 (I): C 177.404 177.404 178.552 -1.148 RESID 46 (I): CA 63.494 63.494 64.307 -0.813 RESID 46 (I): CB 38.461 38.461 36.673 1.788 RESID 46 (I): H 8.973 8.973 8.573 0.400 RESID 47 (C): N 117.274 117.274 117.398 -0.124 RESID 47 (C): HA 5.231 5.231 4.267 0.964 RESID 47 (C): C 176.087 176.087 177.566 -1.479 RESID 47 (C): CA 58.455 58.455 62.514 -4.059 RESID 47 (C): CB 33.590 33.590 27.744 5.846 RESID 47 (C): H 8.432 8.432 7.875 0.557 RESID 48 (G): N 112.655 112.655 109.065 3.590 RESID 48 (G): C 177.177 177.177 176.750 0.427 RESID 48 (G): CA 46.253 46.253 47.750 -1.497 RESID 48 (G): H 8.016 8.016 7.769 0.247 RESID 49 (F): N 125.000 125.000 119.579 5.421 RESID 49 (F): HA 4.272 4.272 4.339 -0.067 RESID 49 (F): C 176.313 176.313 178.438 -2.125 RESID 49 (F): CA 59.750 59.750 61.971 -2.221 RESID 49 (F): CB 41.278 41.278 39.139 2.139 RESID 49 (F): H 8.333 8.333 8.698 -0.365 RESID 50 (T): N 118.297 118.297 112.040 6.257 RESID 50 (T): HA 5.150 5.150 4.285 0.865 RESID 50 (T): C 173.480 173.480 176.298 -2.818 RESID 50 (T): CA 59.186 59.186 65.486 -6.300 RESID 50 (T): CB 71.954 71.954 68.849 3.105 RESID 50 (T): H 7.336 7.336 7.716 -0.380 RESID 51 (C): N 115.101 115.101 119.937 -4.836 RESID 51 (C): HA 4.540 4.540 4.185 0.355 RESID 51 (C): C 173.381 173.381 176.486 -3.105 RESID 51 (C): CA 56.305 56.305 62.501 -6.196 RESID 51 (C): CB 30.578 30.578 28.601 1.978 RESID 51 (C): H 8.318 8.318 7.322 0.996 RESID 52 (R): HA 4.566 4.566 4.395 0.171 RESID 52 (R): C 172.494 172.494 177.349 -4.855 RESID 52 (R): CA 56.923 56.923 59.426 -2.503 RESID 52 (R): CB 31.891 31.891 30.725 1.166 RESID 53 (Q): N 115.534 115.534 119.399 -3.865 RESID 53 (Q): HA 4.719 4.719 3.930 0.789 RESID 53 (Q): CA 54.637 54.637 58.662 -4.025 RESID 53 (Q): CB 30.904 30.904 28.072 2.833 RESID 53 (Q): H 7.649 7.649 7.817 -0.168 RESID 54 (K): N 127.065 127.065 117.197 9.868 RESID 54 (K): HA 3.771 3.771 3.890 -0.119 RESID 54 (K): C 176.035 176.035 178.928 -2.893 RESID 54 (K): CA 59.833 59.833 58.358 1.475 RESID 54 (K): CB 32.087 32.087 31.719 0.368 RESID 54 (K): H 9.132 9.132 7.486 1.646 RESID 55 (A): N 120.230 120.230 119.808 0.422 RESID 55 (A): HA 4.135 4.135 4.234 -0.099 RESID 55 (A): C 176.728 176.728 179.104 -2.376 RESID 55 (A): CA 55.456 55.456 53.271 2.185 RESID 55 (A): CB 18.224 18.224 19.083 -0.859 RESID 55 (A): H 9.016 9.016 7.315 1.701 RESID 56 (S): N 112.225 112.225 116.609 -4.384 RESID 56 (S): HA 4.509 4.509 4.367 0.142 RESID 56 (S): C 178.309 178.309 175.306 3.003 RESID 56 (S): CA 61.172 61.172 60.063 1.109 RESID 56 (S): CB 62.925 62.925 63.426 -0.501 RESID 56 (S): H 7.097 7.097 7.685 -0.588 RESID 57 (L): N 126.317 126.317 119.383 6.934 RESID 57 (L): HA 4.327 4.327 4.405 -0.078 RESID 57 (L): C 180.642 180.642 175.762 4.880 RESID 57 (L): CA 58.038 58.038 53.823 4.215 RESID 57 (L): CB 41.443 41.443 42.099 -0.656 RESID 57 (L): H 7.667 7.667 7.406 0.261 RESID 58 (N): N 118.325 118.325 118.019 0.306 RESID 58 (N): HA 4.364 4.364 4.412 -0.048 RESID 58 (N): C 176.770 176.770 175.981 0.789 RESID 58 (N): CA 56.457 56.457 53.820 2.637 RESID 58 (N): CB 37.852 37.852 37.979 -0.127 RESID 58 (N): H 8.533 8.533 7.562 0.971 RESID 59 (W): N 119.802 119.802 122.437 -2.635 RESID 59 (W): HA 4.349 4.349 4.231 0.118 RESID 59 (W): C 178.160 178.160 176.513 1.647 RESID 59 (W): CA 60.432 60.432 59.983 0.449 RESID 59 (W): CB 29.304 29.304 29.332 -0.028 RESID 59 (W): H 7.914 7.914 8.093 -0.179 RESID 60 (H): N 119.175 119.175 116.938 2.237 RESID 60 (H): HA 3.675 3.675 4.417 -0.742 RESID 60 (H): C 174.721 174.721 176.723 -2.002 RESID 60 (H): CA 60.038 60.038 56.384 3.654 RESID 60 (H): CB 28.143 28.143 29.451 -1.308 RESID 60 (H): H 8.131 8.131 7.025 1.106 RESID 61 (M): N 114.602 114.602 119.650 -5.048 RESID 61 (M): HA 4.127 4.127 4.424 -0.297 RESID 61 (M): C 178.337 178.337 176.020 2.317 RESID 61 (M): CA 57.177 57.177 54.623 2.554 RESID 61 (M): CB 30.085 30.085 29.489 0.596 RESID 61 (M): H 8.448 8.448 7.940 0.508 RESID 62 (K): N 118.858 118.858 120.260 -1.402 RESID 62 (K): HA 3.998 3.998 4.105 -0.107 RESID 62 (K): C 176.716 176.716 175.499 1.217 RESID 62 (K): CA 58.512 58.512 56.395 2.117 RESID 62 (K): CB 31.694 31.694 35.222 -3.529 RESID 62 (K): H 7.285 7.285 8.231 -0.946 RESID 63 (K): N 117.683 117.683 118.741 -1.058 RESID 63 (K): HA 3.793 3.793 4.714 -0.921 RESID 63 (K): C 179.150 179.150 174.806 4.344 RESID 63 (K): CA 57.827 57.827 55.254 2.573 RESID 63 (K): CB 31.272 31.272 36.508 -5.236 RESID 63 (K): H 7.516 7.516 7.793 -0.277 RESID 64 (H): N 115.200 115.200 119.549 -4.349 RESID 64 (H): HA 4.708 4.708 4.902 -0.194 RESID 64 (H): C 178.727 178.727 173.586 5.141 RESID 64 (H): CA 55.628 55.628 54.642 0.986 RESID 64 (H): CB 28.782 28.782 32.413 -3.631 RESID 64 (H): H 7.155 7.155 8.458 -1.303 RESID 65 (D): N 120.441 120.441 124.047 -3.606 RESID 65 (D): HA 4.503 4.503 4.984 -0.481 RESID 65 (D): C 177.648 177.648 177.043 0.605 RESID 65 (D): CA 55.296 55.296 53.231 2.065 RESID 65 (D): CB 41.122 41.122 41.837 -0.715 RESID 65 (D): H 7.653 7.653 8.616 -0.963 RESID 66 (A): N 123.184 123.184 130.308 -7.124 RESID 66 (A): HA 4.141 4.141 4.132 0.009 RESID 66 (A): C 175.172 175.172 178.491 -3.319 RESID 66 (A): CA 53.693 53.693 54.612 -0.919 RESID 66 (A): CB 19.049 19.049 18.969 0.080 RESID 66 (A): H 8.088 8.088 8.732 -0.644 RESID 67 (D): N 117.608 117.608 119.268 -1.660 RESID 67 (D): HA 4.175 4.175 4.513 -0.338 RESID 67 (D): C 176.687 176.687 176.608 0.079 RESID 67 (D): CA 54.842 54.842 55.474 -0.632 RESID 67 (D): CB 40.957 40.957 41.509 -0.552 RESID 67 (D): H 7.999 7.999 8.236 -0.237 RESID 68 (S): N 114.794 114.794 113.022 1.772 RESID 68 (S): HA 4.145 4.145 4.801 -0.656 RESID 68 (S): C 178.056 178.056 174.495 3.561 RESID 68 (S): CA 59.397 59.397 56.479 2.918 RESID 68 (S): CB 63.682 63.682 65.069 -1.387 RESID 68 (S): H 7.797 7.797 7.922 -0.125 RESID 69 (F): N 120.277 120.277 122.071 -1.794 RESID 69 (F): HA 4.474 4.474 4.431 0.043 RESID 69 (F): C 176.959 176.959 175.069 1.890 RESID 69 (F): CA 58.048 58.048 58.370 -0.322 RESID 69 (F): H 7.850 7.850 8.399 -0.549 RESID 70 (Y): N 121.023 121.023 121.363 -0.340 RESID 70 (Y): HA 4.494 4.494 4.071 0.423 RESID 70 (Y): C 174.330 174.330 175.093 -0.763 RESID 70 (Y): CA 56.491 56.491 57.499 -1.008 RESID 70 (Y): CB 37.727 37.727 39.440 -1.713 RESID 70 (Y): H 7.818 7.818 8.174 -0.356 RESID 71 (Q): N 119.046 119.046 117.998 1.048 RESID 71 (Q): HA 4.085 4.085 4.220 -0.135 RESID 71 (Q): C 175.830 175.830 174.521 1.309 RESID 71 (Q): CA 56.485 56.485 56.527 -0.042 RESID 71 (Q): CB 30.291 30.291 25.867 4.424 RESID 71 (Q): H 8.352 8.352 7.909 0.443 RESID 72 (F): N 117.779 117.779 118.620 -0.841 RESID 72 (F): HA 4.850 4.850 4.815 0.035 RESID 72 (F): C 176.323 176.323 176.517 -0.194 RESID 72 (F): CA 57.157 57.157 56.153 1.004 RESID 72 (F): CB 41.106 41.106 42.660 -1.554 RESID 72 (F): H 7.901 7.901 7.643 0.258 RESID 73 (S): N 114.707 114.707 116.180 -1.473 RESID 73 (S): HA 5.469 5.469 4.261 1.208 RESID 73 (S): C 175.151 175.151 174.016 1.135 RESID 73 (S): CA 57.026 57.026 59.878 -2.852 RESID 73 (S): CB 65.963 65.963 63.633 2.329 RESID 73 (S): H 8.744 8.744 8.896 -0.152 RESID 74 (C): N 124.143 124.143 115.438 8.705 RESID 74 (C): HA 4.391 4.391 4.896 -0.505 RESID 74 (C): C 174.848 174.848 174.833 0.015 RESID 74 (C): CA 59.743 59.743 57.499 2.244 RESID 74 (C): CB 30.581 30.581 30.333 0.248 RESID 74 (C): H 9.154 9.154 7.793 1.361 RESID 75 (N): HA 4.501 4.501 4.149 0.352 RESID 75 (N): C 173.664 173.664 176.318 -2.654 RESID 75 (N): CA 55.316 55.316 56.020 -0.703 RESID 75 (N): CB 36.774 36.774 37.790 -1.016 RESID 76 (I): N 123.143 123.143 119.016 4.127 RESID 76 (I): HA 3.908 3.908 3.917 -0.009 RESID 76 (I): CA 63.223 63.223 64.338 -1.115 RESID 76 (I): CB 38.269 38.269 37.413 0.855 RESID 76 (I): H 8.921 8.921 8.270 0.651 RESID 77 (C): N 116.298 116.298 117.854 -1.556 RESID 77 (C): HA 5.159 5.159 4.142 1.017 RESID 77 (C): C 174.401 174.401 176.285 -1.884 RESID 77 (C): CA 58.394 58.394 60.827 -2.433 RESID 77 (C): CB 32.743 32.743 27.349 5.394 RESID 77 (C): H 8.243 8.243 7.409 0.834 RESID 78 (G): N 113.607 113.607 111.028 2.579 RESID 78 (G): C 176.862 176.862 176.250 0.612 RESID 78 (G): CA 46.321 46.321 49.265 -2.944 RESID 78 (G): H 8.060 8.060 7.363 0.697 RESID 79 (K): N 123.134 123.134 120.073 3.061 RESID 79 (K): HA 3.950 3.950 3.772 0.178 RESID 79 (K): C 176.484 176.484 177.896 -1.412 RESID 79 (K): CA 58.342 58.342 60.691 -2.349 RESID 79 (K): CB 33.770 33.770 31.466 2.304 RESID 79 (K): H 7.977 7.977 7.655 0.322 RESID 80 (K): N 121.440 121.440 119.034 2.406 RESID 80 (K): HA 4.884 4.884 4.026 0.858 RESID 80 (K): C 173.961 173.961 178.439 -4.478 RESID 80 (K): CA 55.524 55.524 59.243 -3.719 RESID 80 (K): CB 35.024 35.024 31.665 3.359 RESID 80 (K): H 7.918 7.918 7.445 0.473 RESID 81 (F): N 116.724 116.724 120.151 -3.427 RESID 81 (F): HA 4.598 4.598 4.368 0.230 RESID 81 (F): C 174.541 174.541 177.960 -3.419 RESID 81 (F): CA 57.359 57.359 61.811 -4.452 RESID 81 (F): CB 44.738 44.738 39.426 5.311 RESID 81 (F): H 8.725 8.725 7.608 1.117 RESID 82 (E): N 120.474 120.474 119.877 0.597 RESID 82 (E): HA 4.155 4.155 4.327 -0.172 RESID 82 (E): C 175.832 175.832 178.992 -3.160 RESID 82 (E): CA 57.900 57.900 59.182 -1.282 RESID 82 (E): CB 30.829 30.829 29.466 1.363 RESID 82 (E): H 8.775 8.775 8.539 0.236 RESID 83 (K): N 114.607 114.607 116.559 -1.952 RESID 83 (K): HA 4.607 4.607 4.158 0.449 RESID 83 (K): C 174.585 174.585 177.268 -2.683 RESID 83 (K): CA 54.369 54.369 59.030 -4.661 RESID 83 (K): CB 35.540 35.540 32.049 3.491 RESID 83 (K): H 7.547 7.547 8.024 -0.477 RESID 84 (K): N 124.921 124.921 117.142 7.779 RESID 84 (K): HA 3.073 3.073 4.295 -1.222 RESID 84 (K): C 176.545 176.545 178.087 -1.542 RESID 84 (K): CA 59.680 59.680 57.509 2.171 RESID 84 (K): CB 31.920 31.920 33.373 -1.454 RESID 84 (K): H 8.162 8.162 7.270 0.892 RESID 85 (D): N 116.468 116.468 117.889 -1.421 RESID 85 (D): HA 4.192 4.192 4.385 -0.193 RESID 85 (D): C 176.385 176.385 176.191 0.194 RESID 85 (D): CA 56.789 56.789 55.694 1.095 RESID 85 (D): CB 39.780 39.780 41.589 -1.809 RESID 85 (D): H 8.682 8.682 8.097 0.585 RESID 86 (S): N 114.601 114.601 117.763 -3.162 RESID 86 (S): HA 4.183 4.183 4.843 -0.660 RESID 86 (S): C 179.169 179.169 172.423 6.746 RESID 86 (S): CA 60.939 60.939 55.199 5.740 RESID 86 (S): CB 62.823 62.823 64.047 -1.224 RESID 86 (S): H 7.200 7.200 7.781 -0.581 RESID 87 (V): HA 2.698 2.698 4.282 -1.584 RESID 87 (V): C 178.806 178.806 175.255 3.551 RESID 87 (V): CA 66.028 66.028 62.059 3.970 RESID 87 (V): CB 31.461 31.461 31.209 0.252 RESID 88 (V): N 120.424 120.424 125.192 -4.768 RESID 88 (V): HA 3.485 3.485 4.368 -0.883 RESID 88 (V): C 176.208 176.208 175.410 0.798 RESID 88 (V): CA 66.735 66.735 61.398 5.337 RESID 88 (V): CB 31.948 31.948 32.894 -0.946 RESID 88 (V): H 7.190 7.190 7.969 -0.779 N HA C CA CB H RESID 11 (M): -2.579 -0.374 ----- 0.481 -1.848 0.105 RESID 12 (R): -0.948 -0.026 ----- -1.813 0.586 -0.281 RESID 13 (D): 1.085 0.032 1.882 0.483 0.090 0.296 RESID 14 (Y): 1.218 -0.188 -1.610 0.073 -3.191 0.169 RESID 15 (I): 0.647 0.521 -0.070 -3.026 1.434 -0.229 RESID 16 (C): 13.430 -0.454 -0.470 3.571 -0.931 1.406 RESID 17 (E): 7.515 0.917 -2.284 -0.677 -0.670 1.777 RESID 18 (Y): -0.100 -0.021 -1.049 -1.348 -0.854 0.699 RESID 19 (C): -1.789 0.891 -0.966 -3.080 5.416 -0.470 RESID 20 (A): -0.049 0.582 -1.406 -0.371 -1.509 0.428 RESID 21 (R): 1.709 -0.023 -3.375 -0.883 2.328 -0.056 RESID 22 (A): 3.258 1.227 -3.518 -4.947 3.896 0.263 RESID 23 (F): -1.748 0.546 -3.835 -4.386 4.175 1.289 RESID 24 (K): 2.248 0.470 -1.329 -1.751 1.181 0.996 RESID 25 (S): -5.169 0.319 0.383 -5.514 2.800 0.040 RESID 26 (S): 8.345 ----- 0.707 0.684 0.297 1.361 RESID 27 (H): ----- -0.196 -2.946 3.508 0.807 ----- RESID 28 (N): 0.333 -0.374 ----- 2.837 1.235 -0.008 RESID 29 (L): -2.668 -0.811 -0.836 3.226 ----- -0.461 RESID 30 (A): 0.594 -0.006 0.670 1.428 -1.483 -0.252 RESID 31 (V): -0.734 -0.951 1.803 6.857 0.645 -0.219 RESID 32 (H): ----- -0.427 5.931 2.418 -1.968 ----- RESID 33 (R): -3.926 -1.016 4.499 4.319 0.533 0.311 RESID 34 (M): -6.605 -1.025 1.216 3.551 -3.613 -1.172 RESID 35 (I): -10.947 -0.575 1.725 3.242 0.052 -0.966 RESID 36 (H): -10.937 -0.125 4.625 -1.717 0.240 -1.698 RESID 37 (T): -6.359 -0.204 3.369 -0.142 -1.468 -0.621 RESID 38 (G): 1.462 ----- 0.805 2.152 ----- -0.096 RESID 39 (E): -4.299 -0.464 0.148 0.503 ----- -0.871 RESID 40 (K): -2.887 0.271 -0.731 -2.238 -0.818 0.110 RESID 41 (P): ----- -0.893 0.359 1.597 -1.937 ----- RESID 42 (L): -1.552 -0.027 ----- 1.490 -2.868 -0.312 RESID 43 (Q): -0.442 0.920 1.145 -2.484 4.102 -0.330 RESID 44 (C): 7.934 -0.291 0.501 2.200 1.704 1.803 RESID 45 (E): 6.887 0.155 -3.313 -1.469 0.705 0.532 RESID 46 (I): 1.612 -0.170 -1.148 -0.813 1.788 0.400 RESID 47 (C): -0.124 0.964 -1.479 -4.059 5.846 0.557 RESID 48 (G): 3.590 ----- 0.427 -1.497 ----- 0.247 RESID 49 (F): 5.421 -0.067 -2.125 -2.221 2.139 -0.365 RESID 50 (T): 6.257 0.865 -2.818 -6.300 3.105 -0.380 RESID 51 (C): -4.836 0.355 -3.105 -6.196 1.978 0.996 RESID 52 (R): ----- 0.171 -4.855 -2.503 1.166 ----- RESID 53 (Q): -3.865 0.789 ----- -4.025 2.833 -0.168 RESID 54 (K): 9.868 -0.119 -2.893 1.475 0.368 1.646 RESID 55 (A): 0.422 -0.099 -2.376 2.185 -0.859 1.701 RESID 56 (S): -4.384 0.142 3.003 1.109 -0.501 -0.588 RESID 57 (L): 6.934 -0.078 4.880 4.215 -0.656 0.261 RESID 58 (N): 0.306 -0.048 0.789 2.637 -0.127 0.971 RESID 59 (W): -2.635 0.118 1.647 0.449 -0.028 -0.179 RESID 60 (H): 2.237 -0.742 -2.002 3.654 -1.308 1.106 RESID 61 (M): -5.048 -0.297 2.317 2.554 0.596 0.508 RESID 62 (K): -1.402 -0.107 1.217 2.117 -3.529 -0.946 RESID 63 (K): -1.058 -0.921 4.344 2.573 -5.236 -0.277 RESID 64 (H): -4.349 -0.194 5.141 0.986 -3.631 -1.303 RESID 65 (D): -3.606 -0.481 0.605 2.065 -0.715 -0.963 RESID 66 (A): -7.124 0.009 -3.319 -0.919 0.080 -0.644 RESID 67 (D): -1.660 -0.338 0.079 -0.632 -0.552 -0.237 RESID 68 (S): 1.772 -0.656 3.561 2.918 -1.387 -0.125 RESID 69 (F): -1.794 0.043 1.890 -0.322 ----- -0.549 RESID 70 (Y): -0.340 0.423 -0.763 -1.008 -1.713 -0.356 RESID 71 (Q): 1.048 -0.135 1.309 -0.042 4.424 0.443 RESID 72 (F): -0.841 0.035 -0.194 1.004 -1.554 0.258 RESID 73 (S): -1.473 1.208 1.135 -2.852 2.329 -0.152 RESID 74 (C): 8.705 -0.505 0.015 2.244 0.248 1.361 RESID 75 (N): ----- 0.352 -2.654 -0.703 -1.016 ----- RESID 76 (I): 4.127 -0.009 ----- -1.115 0.855 0.651 RESID 77 (C): -1.556 1.017 -1.884 -2.433 5.394 0.834 RESID 78 (G): 2.579 ----- 0.612 -2.944 ----- 0.697 RESID 79 (K): 3.061 0.178 -1.412 -2.349 2.304 0.322 RESID 80 (K): 2.406 0.858 -4.478 -3.719 3.359 0.473 RESID 81 (F): -3.427 0.230 -3.419 -4.452 5.311 1.117 RESID 82 (E): 0.597 -0.172 -3.160 -1.282 1.363 0.236 RESID 83 (K): -1.952 0.449 -2.683 -4.661 3.491 -0.477 RESID 84 (K): 7.779 -1.222 -1.542 2.171 -1.454 0.892 RESID 85 (D): -1.421 -0.193 0.194 1.095 -1.809 0.585 RESID 86 (S): -3.162 -0.660 6.746 5.740 -1.224 -0.581 RESID 87 (V): ----- -1.584 3.551 3.970 0.252 ----- RESID 88 (V): -4.768 -0.883 0.798 5.337 -0.946 -0.779 DATA CS_STAT_INFO N RMS: 4.579 ppm Count: 72 Average Difference: -0.011 +/- 4.611 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 81 Average Difference: 0.049 +/- 0.580 ppm DATA CS_STAT_INFO C RMS: 2.598 ppm Count: 72 Average Difference: 0.028 +/- 2.616 ppm DATA CS_STAT_INFO CA RMS: 2.885 ppm Count: 79 Average Difference: -0.046 +/- 2.903 ppm DATA CS_STAT_INFO CB RMS: 2.366 ppm Count: 73 Average Difference: -0.391 +/- 2.349 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 72 Average Difference: -0.149 +/- 0.772 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.620 4.620 4.952 -0.332 RESID 10 (H): CA 56.302 56.302 54.782 1.520 RESID 10 (H): CB 30.312 30.312 31.702 -1.390 RESID 11 (M): N 121.464 121.464 123.764 -2.300 RESID 11 (M): HA 4.387 4.387 4.672 -0.285 RESID 11 (M): CA 55.835 55.835 55.861 -0.026 RESID 11 (M): CB 32.794 32.794 33.781 -0.987 RESID 11 (M): H 8.178 8.178 8.181 -0.003 RESID 12 (R): N 121.614 121.614 120.354 1.260 RESID 12 (R): HA 4.244 4.244 4.639 -0.395 RESID 12 (R): CA 55.802 55.802 56.167 -0.365 RESID 12 (R): CB 31.110 31.110 31.233 -0.123 RESID 12 (R): H 8.209 8.209 8.811 -0.602 RESID 13 (D): N 119.634 119.634 119.225 0.409 RESID 13 (D): HA 4.667 4.667 4.710 -0.043 RESID 13 (D): C 175.723 175.723 174.134 1.589 RESID 13 (D): CA 54.112 54.112 53.794 0.318 RESID 13 (D): CB 42.459 42.459 42.228 0.231 RESID 13 (D): H 7.858 7.858 7.633 0.225 RESID 14 (Y): N 120.932 120.932 119.748 1.184 RESID 14 (Y): HA 4.534 4.534 4.878 -0.344 RESID 14 (Y): C 174.767 174.767 175.891 -1.124 RESID 14 (Y): CA 57.521 57.521 56.995 0.526 RESID 14 (Y): CB 38.608 38.608 42.636 -4.028 RESID 14 (Y): H 8.676 8.676 8.343 0.333 RESID 15 (I): N 124.585 124.585 119.323 5.262 RESID 15 (I): HA 4.714 4.714 4.804 -0.090 RESID 15 (I): C 175.178 175.178 175.363 -0.185 RESID 15 (I): CA 59.647 59.647 60.577 -0.930 RESID 15 (I): CB 39.969 39.969 38.346 1.623 RESID 15 (I): H 8.479 8.479 8.465 0.014 RESID 16 (C): N 129.411 129.411 117.829 11.582 RESID 16 (C): HA 4.334 4.334 4.392 -0.058 RESID 16 (C): C 174.675 174.675 174.746 -0.071 RESID 16 (C): CA 61.303 61.303 57.858 3.445 RESID 16 (C): CB 30.233 30.233 29.275 0.958 RESID 16 (C): H 9.141 9.141 7.773 1.368 RESID 17 (E): N 133.830 133.830 127.685 6.145 RESID 17 (E): HA 4.200 4.200 3.784 0.416 RESID 17 (E): C 175.826 175.826 177.996 -2.170 RESID 17 (E): CA 58.616 58.616 59.199 -0.583 RESID 17 (E): CB 28.133 28.133 29.528 -1.395 RESID 17 (E): H 10.744 10.744 8.566 2.178 RESID 18 (Y): N 121.850 121.850 121.865 -0.015 RESID 18 (Y): HA 4.316 4.316 4.307 0.009 RESID 18 (Y): C 176.782 176.782 177.648 -0.866 RESID 18 (Y): CA 60.371 60.371 61.139 -0.768 RESID 18 (Y): CB 37.374 37.374 38.464 -1.090 RESID 18 (Y): H 9.190 9.190 7.784 1.406 RESID 19 (C): N 116.138 116.138 118.134 -1.996 RESID 19 (C): HA 5.111 5.111 4.269 0.842 RESID 19 (C): C 176.019 176.019 177.115 -1.096 RESID 19 (C): CA 58.721 58.721 61.685 -2.964 RESID 19 (C): CB 32.573 32.573 27.984 4.589 RESID 19 (C): H 7.999 7.999 7.821 0.178 RESID 20 (A): N 122.058 122.058 122.294 -0.236 RESID 20 (A): HA 4.140 4.140 3.318 0.822 RESID 20 (A): C 177.014 177.014 178.207 -1.193 RESID 20 (A): CA 54.584 54.584 54.950 -0.366 RESID 20 (A): CB 17.127 17.127 18.497 -1.370 RESID 20 (A): H 8.067 8.067 7.320 0.747 RESID 21 (R): N 121.286 121.286 119.183 2.103 RESID 21 (R): HA 4.003 4.003 4.017 -0.014 RESID 21 (R): C 175.133 175.133 178.466 -3.333 RESID 21 (R): CA 58.236 58.236 59.230 -0.994 RESID 21 (R): CB 31.677 31.677 29.330 2.347 RESID 21 (R): H 7.947 7.947 7.918 0.029 RESID 22 (A): N 123.966 123.966 120.629 3.337 RESID 22 (A): HA 5.008 5.008 3.806 1.202 RESID 22 (A): C 175.750 175.750 179.205 -3.455 RESID 22 (A): CA 50.811 50.811 56.645 -5.835 RESID 22 (A): CB 21.928 21.928 18.570 3.358 RESID 22 (A): H 7.968 7.968 7.704 0.264 RESID 23 (F): N 118.728 118.728 120.471 -1.743 RESID 23 (F): HA 4.678 4.678 4.269 0.409 RESID 23 (F): C 173.852 173.852 177.929 -4.077 RESID 23 (F): CA 57.367 57.367 61.583 -4.215 RESID 23 (F): CB 43.458 43.458 39.279 4.179 RESID 23 (F): H 9.004 9.004 7.632 1.372 RESID 24 (K): N 119.176 119.176 116.926 2.250 RESID 24 (K): HA 4.709 4.709 4.483 0.226 RESID 24 (K): C 176.934 176.934 178.358 -1.424 RESID 24 (K): CA 56.482 56.482 58.139 -1.657 RESID 24 (K): CB 33.111 33.111 32.258 0.853 RESID 24 (K): H 9.211 9.211 8.392 0.819 RESID 25 (S): N 110.950 110.950 116.318 -5.368 RESID 25 (S): HA 4.566 4.566 4.308 0.258 RESID 25 (S): C 175.671 175.671 175.839 -0.168 RESID 25 (S): CA 55.683 55.683 61.016 -5.333 RESID 25 (S): CB 66.490 66.490 63.595 2.895 RESID 25 (S): H 7.474 7.474 7.532 -0.058 RESID 26 (S): N 119.411 119.411 113.275 6.136 RESID 26 (S): C 176.269 176.269 175.068 1.201 RESID 26 (S): CA 60.616 60.616 59.785 0.831 RESID 26 (S): CB 61.758 61.758 61.522 0.236 RESID 26 (S): H 8.487 8.487 7.369 1.118 RESID 27 (H): HA 4.258 4.258 4.290 -0.032 RESID 27 (H): C 173.658 173.658 176.139 -2.481 RESID 27 (H): CA 59.581 59.581 57.557 2.024 RESID 27 (H): CB 29.913 29.913 29.336 0.577 RESID 28 (N): N 117.126 117.126 112.935 4.191 RESID 28 (N): HA 4.216 4.216 4.771 -0.555 RESID 28 (N): CA 55.547 55.547 53.323 2.224 RESID 28 (N): CB 37.634 37.634 38.362 -0.728 RESID 28 (N): H 7.681 7.681 7.470 0.211 RESID 29 (L): N 121.121 121.121 122.127 -1.006 RESID 29 (L): HA 3.177 3.177 4.054 -0.877 RESID 29 (L): C 176.205 176.205 177.000 -0.795 RESID 29 (L): CA 57.893 57.893 54.947 2.946 RESID 29 (L): H 7.300 7.300 7.600 -0.300 RESID 30 (A): N 122.058 122.058 123.053 -0.995 RESID 30 (A): HA 3.917 3.917 4.203 -0.286 RESID 30 (A): C 178.363 178.363 177.456 0.907 RESID 30 (A): CA 55.487 55.487 51.384 4.103 RESID 30 (A): CB 17.947 17.947 18.527 -0.580 RESID 30 (A): H 7.987 7.987 8.109 -0.122 RESID 31 (V): N 116.442 116.442 120.613 -4.171 RESID 31 (V): HA 3.556 3.556 3.778 -0.222 RESID 31 (V): C 176.352 176.352 175.486 0.866 RESID 31 (V): CA 65.936 65.936 61.952 3.984 RESID 31 (V): CB 32.281 32.281 31.099 1.182 RESID 31 (V): H 7.636 7.636 7.285 0.351 RESID 32 (H): HA 4.125 4.125 4.257 -0.132 RESID 32 (H): C 180.696 180.696 174.726 5.970 RESID 32 (H): CA 59.377 59.377 57.778 1.599 RESID 32 (H): CB 28.332 28.332 30.175 -1.843 RESID 33 (R): N 115.795 115.795 119.187 -3.392 RESID 33 (R): HA 3.658 3.658 4.601 -0.943 RESID 33 (R): C 178.735 178.735 174.356 4.379 RESID 33 (R): CA 60.012 60.012 55.594 4.418 RESID 33 (R): CB 31.144 31.144 31.893 -0.749 RESID 33 (R): H 8.633 8.633 7.700 0.933 RESID 34 (M): N 115.672 115.672 123.208 -7.536 RESID 34 (M): HA 4.211 4.211 5.084 -0.873 RESID 34 (M): C 176.427 176.427 175.204 1.223 RESID 34 (M): CA 57.866 57.866 53.973 3.893 RESID 34 (M): CB 32.221 32.221 35.183 -2.962 RESID 34 (M): H 7.057 7.057 8.352 -1.295 RESID 35 (I): N 116.381 116.381 128.996 -12.615 RESID 35 (I): HA 3.904 3.904 4.282 -0.378 RESID 35 (I): C 177.504 177.504 175.894 1.610 RESID 35 (I): CA 63.402 63.402 61.213 2.189 RESID 35 (I): CB 37.724 37.724 37.043 0.681 RESID 35 (I): H 7.811 7.811 8.948 -1.137 RESID 36 (H): N 117.423 117.423 128.788 -11.365 RESID 36 (H): HA 4.481 4.481 4.681 -0.200 RESID 36 (H): C 178.413 178.413 174.166 4.247 RESID 36 (H): CA 55.260 55.260 56.688 -1.427 RESID 36 (H): CB 28.066 28.066 28.923 -0.857 RESID 36 (H): H 7.247 7.247 8.848 -1.601 RESID 37 (T): N 110.804 110.804 116.624 -5.820 RESID 37 (T): HA 4.160 4.160 4.298 -0.138 RESID 37 (T): C 177.179 177.179 175.222 1.957 RESID 37 (T): CA 62.791 62.791 62.964 -0.173 RESID 37 (T): CB 69.712 69.712 70.560 -0.848 RESID 37 (T): H 7.553 7.553 8.220 -0.667 RESID 38 (G): N 110.842 110.842 109.497 1.345 RESID 38 (G): C 175.821 175.821 174.971 0.850 RESID 38 (G): CA 45.403 45.403 43.324 2.079 RESID 38 (G): H 8.195 8.195 8.620 -0.425 RESID 39 (E): N 120.441 120.441 120.590 -0.149 RESID 39 (E): HA 4.238 4.238 4.696 -0.458 RESID 39 (E): C 175.390 175.390 174.511 0.879 RESID 39 (E): CA 56.572 56.572 56.654 -0.082 RESID 39 (E): H 7.953 7.953 8.326 -0.373 RESID 40 (K): N 123.624 123.624 126.672 -3.048 RESID 40 (K): HA 4.534 4.534 4.621 -0.087 RESID 40 (K): C 174.124 174.124 173.910 0.214 RESID 40 (K): CA 54.236 54.236 56.024 -1.788 RESID 40 (K): CB 32.769 32.769 36.098 -3.329 RESID 40 (K): H 8.321 8.321 8.749 -0.428 RESID 41 (P): HA 4.404 4.404 4.807 -0.403 RESID 41 (P): C 176.103 176.103 175.421 0.682 RESID 41 (P): CA 63.174 63.174 62.447 0.727 RESID 41 (P): CB 32.306 32.306 32.825 -0.519 RESID 42 (L): N 122.177 122.177 127.063 -4.886 RESID 42 (L): HA 4.381 4.381 4.422 -0.041 RESID 42 (L): CA 54.626 54.626 52.969 1.657 RESID 42 (L): CB 42.719 42.719 44.172 -1.453 RESID 42 (L): H 8.293 8.293 8.271 0.022 RESID 43 (Q): N 119.188 119.188 123.141 -3.953 RESID 43 (Q): HA 5.181 5.181 4.173 1.008 RESID 43 (Q): C 176.325 176.325 175.279 1.046 RESID 43 (Q): CA 53.898 53.898 57.035 -3.137 RESID 43 (Q): CB 32.969 32.969 28.555 4.415 RESID 43 (Q): H 8.180 8.180 8.587 -0.407 RESID 44 (C): N 127.346 127.346 120.295 7.051 RESID 44 (C): HA 4.453 4.453 4.673 -0.220 RESID 44 (C): C 175.677 175.677 174.490 1.187 RESID 44 (C): CA 59.437 59.437 57.931 1.506 RESID 44 (C): CB 30.721 30.721 28.974 1.747 RESID 44 (C): H 9.299 9.299 7.405 1.894 RESID 45 (E): N 131.846 131.846 125.111 6.735 RESID 45 (E): HA 4.178 4.178 4.084 0.094 RESID 45 (E): C 174.655 174.655 178.044 -3.389 RESID 45 (E): CA 58.342 58.342 58.903 -0.561 RESID 45 (E): CB 29.819 29.819 28.528 1.291 RESID 45 (E): H 9.602 9.602 9.120 0.482 RESID 46 (I): N 121.898 121.898 119.261 2.637 RESID 46 (I): HA 3.840 3.840 4.124 -0.284 RESID 46 (I): C 177.404 177.404 178.469 -1.065 RESID 46 (I): CA 63.494 63.494 64.349 -0.855 RESID 46 (I): CB 38.461 38.461 37.011 1.450 RESID 46 (I): H 8.973 8.973 8.529 0.444 RESID 47 (C): N 117.274 117.274 118.187 -0.913 RESID 47 (C): HA 5.231 5.231 4.358 0.873 RESID 47 (C): C 176.087 176.087 177.147 -1.060 RESID 47 (C): CA 58.455 58.455 62.259 -3.804 RESID 47 (C): CB 33.590 33.590 27.613 5.977 RESID 47 (C): H 8.432 8.432 7.649 0.783 RESID 48 (G): N 112.655 112.655 109.642 3.013 RESID 48 (G): C 177.177 177.177 176.670 0.507 RESID 48 (G): CA 46.253 46.253 48.236 -1.984 RESID 48 (G): H 8.016 8.016 7.579 0.437 RESID 49 (F): N 125.000 125.000 120.127 4.873 RESID 49 (F): HA 4.272 4.272 4.184 0.088 RESID 49 (F): C 176.313 176.313 177.694 -1.381 RESID 49 (F): CA 59.750 59.750 61.640 -1.890 RESID 49 (F): CB 41.278 41.278 38.813 2.465 RESID 49 (F): H 8.333 8.333 8.360 -0.026 RESID 50 (T): N 118.297 118.297 112.277 6.020 RESID 50 (T): HA 5.150 5.150 4.076 1.074 RESID 50 (T): C 173.480 173.480 176.761 -3.281 RESID 50 (T): CA 59.186 59.186 65.603 -6.417 RESID 50 (T): CB 71.954 71.954 68.371 3.583 RESID 50 (T): H 7.336 7.336 7.882 -0.546 RESID 51 (C): N 115.101 115.101 118.704 -3.603 RESID 51 (C): HA 4.540 4.540 4.096 0.444 RESID 51 (C): C 173.381 173.381 177.279 -3.898 RESID 51 (C): CA 56.305 56.305 61.872 -5.567 RESID 51 (C): CB 30.578 30.578 27.904 2.674 RESID 51 (C): H 8.318 8.318 7.459 0.859 RESID 52 (R): HA 4.566 4.566 3.714 0.852 RESID 52 (R): C 172.494 172.494 177.838 -5.344 RESID 52 (R): CA 56.923 56.923 59.419 -2.496 RESID 52 (R): CB 31.891 31.891 30.138 1.753 RESID 53 (Q): N 115.534 115.534 118.911 -3.377 RESID 53 (Q): HA 4.719 4.719 3.953 0.766 RESID 53 (Q): CA 54.637 54.637 58.750 -4.113 RESID 53 (Q): CB 30.904 30.904 28.401 2.503 RESID 53 (Q): H 7.649 7.649 7.885 -0.236 RESID 54 (K): N 127.065 127.065 116.673 10.392 RESID 54 (K): HA 3.771 3.771 4.122 -0.351 RESID 54 (K): C 176.035 176.035 179.135 -3.100 RESID 54 (K): CA 59.833 59.833 58.647 1.186 RESID 54 (K): CB 32.087 32.087 32.474 -0.387 RESID 54 (K): H 9.132 9.132 7.315 1.817 RESID 55 (A): N 120.230 120.230 121.322 -1.092 RESID 55 (A): HA 4.135 4.135 4.260 -0.125 RESID 55 (A): C 176.728 176.728 179.000 -2.272 RESID 55 (A): CA 55.456 55.456 52.705 2.751 RESID 55 (A): CB 18.224 18.224 18.591 -0.367 RESID 55 (A): H 9.016 9.016 7.121 1.895 RESID 56 (S): N 112.225 112.225 113.866 -1.641 RESID 56 (S): HA 4.509 4.509 4.284 0.225 RESID 56 (S): C 178.309 178.309 175.484 2.825 RESID 56 (S): CA 61.172 61.172 60.566 0.606 RESID 56 (S): CB 62.925 62.925 63.129 -0.204 RESID 56 (S): H 7.097 7.097 7.874 -0.777 RESID 57 (L): N 126.317 126.317 118.445 7.872 RESID 57 (L): HA 4.327 4.327 4.045 0.282 RESID 57 (L): C 180.642 180.642 177.263 3.379 RESID 57 (L): CA 58.038 58.038 57.172 0.866 RESID 57 (L): CB 41.443 41.443 41.958 -0.515 RESID 57 (L): H 7.667 7.667 7.409 0.258 RESID 58 (N): N 118.325 118.325 113.513 4.812 RESID 58 (N): HA 4.364 4.364 4.656 -0.292 RESID 58 (N): C 176.770 176.770 176.076 0.694 RESID 58 (N): CA 56.457 56.457 53.827 2.630 RESID 58 (N): CB 37.852 37.852 37.738 0.114 RESID 58 (N): H 8.533 8.533 7.984 0.549 RESID 59 (W): N 119.802 119.802 118.946 0.856 RESID 59 (W): HA 4.349 4.349 4.307 0.042 RESID 59 (W): C 178.160 178.160 177.124 1.036 RESID 59 (W): CA 60.432 60.432 59.789 0.643 RESID 59 (W): CB 29.304 29.304 29.183 0.121 RESID 59 (W): H 7.914 7.914 8.598 -0.684 RESID 60 (H): N 119.175 119.175 117.040 2.135 RESID 60 (H): HA 3.675 3.675 4.301 -0.626 RESID 60 (H): C 174.721 174.721 175.065 -0.344 RESID 60 (H): CA 60.038 60.038 57.564 2.474 RESID 60 (H): CB 28.143 28.143 29.475 -1.332 RESID 60 (H): H 8.131 8.131 8.150 -0.019 RESID 61 (M): N 114.602 114.602 114.612 -0.010 RESID 61 (M): HA 4.127 4.127 4.618 -0.491 RESID 61 (M): C 178.337 178.337 176.146 2.191 RESID 61 (M): CA 57.177 57.177 55.449 1.728 RESID 61 (M): CB 30.085 30.085 34.338 -4.253 RESID 61 (M): H 8.448 8.448 7.552 0.896 RESID 62 (K): N 118.858 118.858 116.470 2.388 RESID 62 (K): HA 3.998 3.998 4.186 -0.188 RESID 62 (K): C 176.716 176.716 174.895 1.821 RESID 62 (K): CA 58.512 58.512 56.331 2.181 RESID 62 (K): CB 31.694 31.694 35.913 -4.219 RESID 62 (K): H 7.285 7.285 8.404 -1.119 RESID 63 (K): N 117.683 117.683 117.125 0.558 RESID 63 (K): HA 3.793 3.793 4.661 -0.868 RESID 63 (K): C 179.150 179.150 174.722 4.428 RESID 63 (K): CA 57.827 57.827 55.580 2.247 RESID 63 (K): CB 31.272 31.272 36.964 -5.692 RESID 63 (K): H 7.516 7.516 7.723 -0.207 RESID 64 (H): N 115.200 115.200 119.242 -4.042 RESID 64 (H): HA 4.708 4.708 4.892 -0.184 RESID 64 (H): C 178.727 178.727 172.745 5.982 RESID 64 (H): CA 55.628 55.628 54.135 1.493 RESID 64 (H): CB 28.782 28.782 33.080 -4.298 RESID 64 (H): H 7.155 7.155 8.823 -1.668 RESID 65 (D): N 120.441 120.441 123.028 -2.587 RESID 65 (D): HA 4.503 4.503 5.026 -0.523 RESID 65 (D): C 177.648 177.648 176.781 0.867 RESID 65 (D): CA 55.296 55.296 52.692 2.604 RESID 65 (D): CB 41.122 41.122 43.133 -2.011 RESID 65 (D): H 7.653 7.653 8.585 -0.932 RESID 66 (A): N 123.184 123.184 131.661 -8.477 RESID 66 (A): HA 4.141 4.141 4.026 0.115 RESID 66 (A): C 175.172 175.172 178.360 -3.188 RESID 66 (A): CA 53.693 53.693 54.353 -0.660 RESID 66 (A): CB 19.049 19.049 17.991 1.058 RESID 66 (A): H 8.088 8.088 8.699 -0.611 RESID 67 (D): N 117.608 117.608 118.336 -0.728 RESID 67 (D): HA 4.175 4.175 4.498 -0.323 RESID 67 (D): C 176.687 176.687 176.445 0.242 RESID 67 (D): CA 54.842 54.842 55.016 -0.173 RESID 67 (D): CB 40.957 40.957 41.133 -0.176 RESID 67 (D): H 7.999 7.999 8.302 -0.303 RESID 68 (S): N 114.794 114.794 113.543 1.251 RESID 68 (S): HA 4.145 4.145 4.846 -0.701 RESID 68 (S): C 178.056 178.056 174.858 3.198 RESID 68 (S): CA 59.397 59.397 55.965 3.433 RESID 68 (S): CB 63.682 63.682 64.385 -0.703 RESID 68 (S): H 7.797 7.797 7.889 -0.092 RESID 69 (F): N 120.277 120.277 122.327 -2.050 RESID 69 (F): HA 4.474 4.474 4.647 -0.173 RESID 69 (F): C 176.959 176.959 174.699 2.260 RESID 69 (F): CA 58.048 58.048 57.558 0.490 RESID 69 (F): H 7.850 7.850 8.540 -0.690 RESID 70 (Y): N 121.023 121.023 120.807 0.216 RESID 70 (Y): HA 4.494 4.494 4.068 0.426 RESID 70 (Y): C 174.330 174.330 175.812 -1.482 RESID 70 (Y): CA 56.491 56.491 57.631 -1.140 RESID 70 (Y): CB 37.727 37.727 39.557 -1.830 RESID 70 (Y): H 7.818 7.818 8.126 -0.308 RESID 71 (Q): N 119.046 119.046 118.493 0.553 RESID 71 (Q): HA 4.085 4.085 4.159 -0.074 RESID 71 (Q): C 175.830 175.830 174.246 1.584 RESID 71 (Q): CA 56.485 56.485 56.425 0.060 RESID 71 (Q): CB 30.291 30.291 25.502 4.789 RESID 71 (Q): H 8.352 8.352 7.820 0.532 RESID 72 (F): N 117.779 117.779 118.824 -1.045 RESID 72 (F): HA 4.850 4.850 4.662 0.189 RESID 72 (F): C 176.323 176.323 175.698 0.625 RESID 72 (F): CA 57.157 57.157 56.520 0.637 RESID 72 (F): CB 41.106 41.106 42.025 -0.919 RESID 72 (F): H 7.901 7.901 7.757 0.144 RESID 73 (S): N 114.707 114.707 115.956 -1.249 RESID 73 (S): HA 5.469 5.469 4.666 0.803 RESID 73 (S): C 175.151 175.151 174.392 0.759 RESID 73 (S): CA 57.026 57.026 60.088 -3.062 RESID 73 (S): CB 65.963 65.963 63.873 2.090 RESID 73 (S): H 8.744 8.744 8.807 -0.063 RESID 74 (C): N 124.143 124.143 114.938 9.205 RESID 74 (C): HA 4.391 4.391 4.761 -0.370 RESID 74 (C): C 174.848 174.848 174.816 0.032 RESID 74 (C): CA 59.743 59.743 57.596 2.147 RESID 74 (C): CB 30.581 30.581 29.952 0.629 RESID 74 (C): H 9.154 9.154 7.546 1.608 RESID 75 (N): HA 4.501 4.501 4.141 0.360 RESID 75 (N): C 173.664 173.664 177.233 -3.569 RESID 75 (N): CA 55.316 55.316 55.089 0.227 RESID 75 (N): CB 36.774 36.774 37.654 -0.880 RESID 76 (I): N 123.143 123.143 118.913 4.230 RESID 76 (I): HA 3.908 3.908 3.903 0.005 RESID 76 (I): CA 63.223 63.223 64.501 -1.278 RESID 76 (I): CB 38.269 38.269 37.848 0.421 RESID 76 (I): H 8.921 8.921 8.225 0.696 RESID 77 (C): N 116.298 116.298 118.161 -1.863 RESID 77 (C): HA 5.159 5.159 3.931 1.228 RESID 77 (C): C 174.401 174.401 176.336 -1.935 RESID 77 (C): CA 58.394 58.394 61.508 -3.114 RESID 77 (C): CB 32.743 32.743 27.468 5.275 RESID 77 (C): H 8.243 8.243 7.371 0.872 RESID 78 (G): N 113.607 113.607 110.949 2.658 RESID 78 (G): C 176.862 176.862 176.081 0.781 RESID 78 (G): CA 46.321 46.321 49.024 -2.703 RESID 78 (G): H 8.060 8.060 7.429 0.631 RESID 79 (K): N 123.134 123.134 119.811 3.323 RESID 79 (K): HA 3.950 3.950 3.821 0.129 RESID 79 (K): C 176.484 176.484 178.182 -1.698 RESID 79 (K): CA 58.342 58.342 59.983 -1.641 RESID 79 (K): CB 33.770 33.770 31.031 2.739 RESID 79 (K): H 7.977 7.977 7.823 0.154 RESID 80 (K): N 121.440 121.440 119.542 1.898 RESID 80 (K): HA 4.884 4.884 4.025 0.859 RESID 80 (K): C 173.961 173.961 178.419 -4.458 RESID 80 (K): CA 55.524 55.524 59.298 -3.774 RESID 80 (K): CB 35.024 35.024 31.549 3.475 RESID 80 (K): H 7.918 7.918 7.270 0.648 RESID 81 (F): N 116.724 116.724 119.992 -3.268 RESID 81 (F): HA 4.598 4.598 4.311 0.287 RESID 81 (F): C 174.541 174.541 177.910 -3.369 RESID 81 (F): CA 57.359 57.359 61.903 -4.544 RESID 81 (F): CB 44.738 44.738 39.366 5.372 RESID 81 (F): H 8.725 8.725 7.682 1.043 RESID 82 (E): N 120.474 120.474 119.533 0.941 RESID 82 (E): HA 4.155 4.155 4.306 -0.151 RESID 82 (E): C 175.832 175.832 178.871 -3.039 RESID 82 (E): CA 57.900 57.900 59.528 -1.628 RESID 82 (E): CB 30.829 30.829 29.701 1.128 RESID 82 (E): H 8.775 8.775 8.413 0.362 RESID 83 (K): N 114.607 114.607 118.561 -3.954 RESID 83 (K): HA 4.607 4.607 4.124 0.483 RESID 83 (K): C 174.585 174.585 177.714 -3.129 RESID 83 (K): CA 54.369 54.369 58.989 -4.620 RESID 83 (K): CB 35.540 35.540 32.062 3.478 RESID 83 (K): H 7.547 7.547 7.798 -0.251 RESID 84 (K): N 124.921 124.921 117.065 7.856 RESID 84 (K): HA 3.073 3.073 4.299 -1.226 RESID 84 (K): C 176.545 176.545 178.664 -2.119 RESID 84 (K): CA 59.680 59.680 57.518 2.162 RESID 84 (K): CB 31.920 31.920 32.535 -0.615 RESID 84 (K): H 8.162 8.162 7.381 0.781 RESID 85 (D): N 116.468 116.468 118.084 -1.616 RESID 85 (D): HA 4.192 4.192 4.313 -0.121 RESID 85 (D): C 176.385 176.385 175.583 0.802 RESID 85 (D): CA 56.789 56.789 55.625 1.164 RESID 85 (D): CB 39.780 39.780 40.954 -1.174 RESID 85 (D): H 8.682 8.682 8.012 0.670 RESID 86 (S): N 114.601 114.601 116.363 -1.762 RESID 86 (S): HA 4.183 4.183 4.780 -0.597 RESID 86 (S): C 179.169 179.169 171.910 7.259 RESID 86 (S): CA 60.939 60.939 54.948 5.991 RESID 86 (S): CB 62.823 62.823 63.569 -0.746 RESID 86 (S): H 7.200 7.200 7.576 -0.376 RESID 87 (V): HA 2.698 2.698 4.117 -1.419 RESID 87 (V): C 178.806 178.806 175.040 3.766 RESID 87 (V): CA 66.028 66.028 62.516 3.512 RESID 87 (V): CB 31.461 31.461 30.848 0.613 RESID 88 (V): N 120.424 120.424 123.741 -3.317 RESID 88 (V): HA 3.485 3.485 4.447 -0.962 RESID 88 (V): C 176.208 176.208 175.513 0.695 RESID 88 (V): CA 66.735 66.735 61.366 5.369 RESID 88 (V): CB 31.948 31.948 33.365 -1.417 RESID 88 (V): H 7.190 7.190 7.831 -0.641 N HA C CA CB H RESID 11 (M): -2.300 -0.285 ----- -0.026 -0.987 -0.003 RESID 12 (R): 1.260 -0.395 ----- -0.365 -0.123 -0.602 RESID 13 (D): 0.409 -0.043 1.589 0.318 0.231 0.225 RESID 14 (Y): 1.184 -0.344 -1.124 0.526 -4.028 0.333 RESID 15 (I): 5.262 -0.090 -0.185 -0.930 1.623 0.014 RESID 16 (C): 11.582 -0.058 -0.071 3.445 0.958 1.368 RESID 17 (E): 6.145 0.416 -2.170 -0.583 -1.395 2.178 RESID 18 (Y): -0.015 0.009 -0.866 -0.768 -1.090 1.406 RESID 19 (C): -1.996 0.842 -1.096 -2.964 4.589 0.178 RESID 20 (A): -0.236 0.822 -1.193 -0.366 -1.370 0.747 RESID 21 (R): 2.103 -0.014 -3.333 -0.994 2.347 0.029 RESID 22 (A): 3.337 1.202 -3.455 -5.835 3.358 0.264 RESID 23 (F): -1.743 0.409 -4.077 -4.215 4.179 1.372 RESID 24 (K): 2.250 0.226 -1.424 -1.657 0.853 0.819 RESID 25 (S): -5.368 0.258 -0.168 -5.333 2.895 -0.058 RESID 26 (S): 6.136 ----- 1.201 0.831 0.236 1.118 RESID 27 (H): ----- -0.032 -2.481 2.024 0.577 ----- RESID 28 (N): 4.191 -0.555 ----- 2.224 -0.728 0.211 RESID 29 (L): -1.006 -0.877 -0.795 2.946 ----- -0.300 RESID 30 (A): -0.995 -0.286 0.907 4.103 -0.580 -0.122 RESID 31 (V): -4.171 -0.222 0.866 3.984 1.182 0.351 RESID 32 (H): ----- -0.132 5.970 1.599 -1.843 ----- RESID 33 (R): -3.392 -0.943 4.379 4.418 -0.749 0.933 RESID 34 (M): -7.536 -0.873 1.223 3.893 -2.962 -1.295 RESID 35 (I): -12.615 -0.378 1.610 2.189 0.681 -1.137 RESID 36 (H): -11.365 -0.200 4.247 -1.427 -0.857 -1.601 RESID 37 (T): -5.820 -0.138 1.957 -0.173 -0.848 -0.667 RESID 38 (G): 1.345 ----- 0.850 2.079 ----- -0.425 RESID 39 (E): -0.149 -0.458 0.879 -0.082 ----- -0.373 RESID 40 (K): -3.048 -0.087 0.214 -1.788 -3.329 -0.428 RESID 41 (P): ----- -0.403 0.682 0.727 -0.519 ----- RESID 42 (L): -4.886 -0.041 ----- 1.657 -1.453 0.022 RESID 43 (Q): -3.953 1.008 1.046 -3.137 4.415 -0.407 RESID 44 (C): 7.051 -0.220 1.187 1.506 1.747 1.894 RESID 45 (E): 6.735 0.094 -3.389 -0.561 1.291 0.482 RESID 46 (I): 2.637 -0.284 -1.065 -0.855 1.450 0.444 RESID 47 (C): -0.913 0.873 -1.060 -3.804 5.977 0.783 RESID 48 (G): 3.013 ----- 0.507 -1.984 ----- 0.437 RESID 49 (F): 4.873 0.088 -1.381 -1.890 2.465 -0.026 RESID 50 (T): 6.020 1.074 -3.281 -6.417 3.583 -0.546 RESID 51 (C): -3.603 0.444 -3.898 -5.567 2.674 0.859 RESID 52 (R): ----- 0.852 -5.344 -2.496 1.753 ----- RESID 53 (Q): -3.377 0.766 ----- -4.113 2.503 -0.236 RESID 54 (K): 10.392 -0.351 -3.100 1.186 -0.387 1.817 RESID 55 (A): -1.092 -0.125 -2.272 2.751 -0.367 1.895 RESID 56 (S): -1.641 0.225 2.825 0.606 -0.204 -0.777 RESID 57 (L): 7.872 0.282 3.379 0.866 -0.515 0.258 RESID 58 (N): 4.812 -0.292 0.694 2.630 0.114 0.549 RESID 59 (W): 0.856 0.042 1.036 0.643 0.121 -0.684 RESID 60 (H): 2.135 -0.626 -0.344 2.474 -1.332 -0.019 RESID 61 (M): -0.010 -0.491 2.191 1.728 -4.253 0.896 RESID 62 (K): 2.388 -0.188 1.821 2.181 -4.219 -1.119 RESID 63 (K): 0.558 -0.868 4.428 2.247 -5.692 -0.207 RESID 64 (H): -4.042 -0.184 5.982 1.493 -4.298 -1.668 RESID 65 (D): -2.587 -0.523 0.867 2.604 -2.011 -0.932 RESID 66 (A): -8.477 0.115 -3.188 -0.660 1.058 -0.611 RESID 67 (D): -0.728 -0.323 0.242 -0.173 -0.176 -0.303 RESID 68 (S): 1.251 -0.701 3.198 3.433 -0.703 -0.092 RESID 69 (F): -2.050 -0.173 2.260 0.490 ----- -0.690 RESID 70 (Y): 0.216 0.426 -1.482 -1.140 -1.830 -0.308 RESID 71 (Q): 0.553 -0.074 1.584 0.060 4.789 0.532 RESID 72 (F): -1.045 0.189 0.625 0.637 -0.919 0.144 RESID 73 (S): -1.249 0.803 0.759 -3.062 2.090 -0.063 RESID 74 (C): 9.205 -0.370 0.032 2.147 0.629 1.608 RESID 75 (N): ----- 0.360 -3.569 0.227 -0.880 ----- RESID 76 (I): 4.230 0.005 ----- -1.278 0.421 0.696 RESID 77 (C): -1.863 1.228 -1.935 -3.114 5.275 0.872 RESID 78 (G): 2.658 ----- 0.781 -2.703 ----- 0.631 RESID 79 (K): 3.323 0.129 -1.698 -1.641 2.739 0.154 RESID 80 (K): 1.898 0.859 -4.458 -3.774 3.475 0.648 RESID 81 (F): -3.268 0.287 -3.369 -4.544 5.372 1.043 RESID 82 (E): 0.941 -0.151 -3.039 -1.628 1.128 0.362 RESID 83 (K): -3.954 0.483 -3.129 -4.620 3.478 -0.251 RESID 84 (K): 7.856 -1.226 -2.119 2.162 -0.615 0.781 RESID 85 (D): -1.616 -0.121 0.802 1.164 -1.174 0.670 RESID 86 (S): -1.762 -0.597 7.259 5.991 -0.746 -0.376 RESID 87 (V): ----- -1.419 3.766 3.512 0.613 ----- RESID 88 (V): -3.317 -0.962 0.695 5.369 -1.417 -0.641 DATA CS_STAT_INFO N RMS: 4.598 ppm Count: 72 Average Difference: -0.271 +/- 4.623 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 81 Average Difference: 0.031 +/- 0.551 ppm DATA CS_STAT_INFO C RMS: 2.617 ppm Count: 72 Average Difference: 0.014 +/- 2.636 ppm DATA CS_STAT_INFO CA RMS: 2.716 ppm Count: 79 Average Difference: 0.001 +/- 2.733 ppm DATA CS_STAT_INFO CB RMS: 2.462 ppm Count: 73 Average Difference: -0.368 +/- 2.451 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 72 Average Difference: -0.181 +/- 0.822 ppm