For BMRB entry 18825: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 122.435 -2.834 RESID 5 (I): HA 4.101 4.101 4.436 -0.335 RESID 5 (I): C 175.692 175.692 175.283 0.409 RESID 5 (I): CA 60.746 60.746 59.680 1.066 RESID 5 (I): CB 38.717 38.717 38.649 0.068 RESID 5 (I): H 8.390 8.390 8.054 0.336 RESID 6 (D): N 126.481 126.481 128.822 -2.341 RESID 6 (D): HA 4.713 4.713 4.911 -0.198 RESID 6 (D): CA 52.304 52.304 52.340 -0.036 RESID 6 (D): CB 40.580 40.580 41.431 -0.851 RESID 6 (D): H 8.415 8.415 8.546 -0.131 RESID 7 (P): HA 4.194 4.194 4.444 -0.250 RESID 7 (P): C 176.460 176.460 176.877 -0.417 RESID 7 (P): CA 63.261 63.261 62.069 1.192 RESID 7 (P): CB 31.612 31.612 32.394 -0.782 RESID 8 (F): N 117.739 117.739 122.072 -4.333 RESID 8 (F): HA 4.587 4.587 4.599 -0.012 RESID 8 (F): C 175.623 175.623 175.116 0.507 RESID 8 (F): CA 57.296 57.296 56.909 0.387 RESID 8 (F): CB 38.487 38.487 38.619 -0.132 RESID 8 (F): H 8.019 8.019 8.533 -0.514 RESID 9 (T): N 112.187 112.187 122.891 -10.704 RESID 9 (T): HA 4.394 4.394 4.137 0.257 RESID 9 (T): C 173.216 173.216 173.375 -0.159 RESID 9 (T): CA 60.973 60.973 62.091 -1.118 RESID 9 (T): CB 69.430 69.430 67.688 1.742 RESID 9 (T): H 7.963 7.963 8.289 -0.326 RESID 10 (M): N 121.050 121.050 124.403 -3.353 RESID 10 (M): HA 4.353 4.353 4.544 -0.191 RESID 10 (M): CA 52.458 52.458 55.320 -2.862 RESID 10 (M): H 7.656 7.656 7.724 -0.068 RESID 11 (L): HA 4.733 4.733 4.922 -0.189 RESID 11 (L): CA 52.556 52.556 51.328 1.228 RESID 11 (L): CB 44.033 44.033 40.407 3.626 RESID 12 (P): HA 4.651 4.651 4.331 0.320 RESID 12 (P): C 173.267 173.267 176.650 -3.383 RESID 12 (P): CA 62.345 62.345 63.187 -0.842 RESID 12 (P): CB 31.887 31.887 31.754 0.133 RESID 13 (R): N 117.934 117.934 124.949 -7.015 RESID 13 (R): HA 4.459 4.459 4.493 -0.034 RESID 13 (R): C 173.541 173.541 175.060 -1.519 RESID 13 (R): CA 54.258 54.258 54.974 -0.716 RESID 13 (R): CB 32.391 32.391 30.977 1.414 RESID 13 (R): H 8.537 8.537 8.216 0.321 RESID 14 (L): N 124.983 124.983 126.321 -1.338 RESID 14 (L): HA 4.821 4.821 4.695 0.126 RESID 14 (L): C 176.077 176.077 176.433 -0.356 RESID 14 (L): CA 53.090 53.090 54.581 -1.491 RESID 14 (L): CB 42.526 42.526 43.203 -0.677 RESID 14 (L): H 8.613 8.613 8.547 0.066 RESID 15 (C): N 127.290 127.290 127.039 0.251 RESID 15 (C): HA 4.615 4.615 4.717 -0.102 RESID 15 (C): C 173.593 173.593 174.527 -0.934 RESID 15 (C): CA 57.788 57.788 57.463 0.325 RESID 15 (C): CB 29.344 29.344 27.418 1.926 RESID 15 (C): H 9.221 9.221 9.306 -0.085 RESID 16 (C): N 125.599 125.599 124.682 0.917 RESID 16 (C): HA 4.658 4.658 4.989 -0.331 RESID 16 (C): C 172.669 172.669 174.461 -1.792 RESID 16 (C): CA 58.083 58.083 57.575 0.508 RESID 16 (C): CB 26.793 26.793 27.330 -0.537 RESID 16 (C): H 9.244 9.244 9.039 0.205 RESID 17 (L): N 125.275 125.275 127.883 -2.608 RESID 17 (L): HA 4.617 4.617 4.494 0.123 RESID 17 (L): C 176.005 176.005 176.525 -0.520 RESID 17 (L): CA 55.286 55.286 54.265 1.021 RESID 17 (L): CB 44.001 44.001 43.354 0.647 RESID 17 (L): H 8.764 8.764 8.837 -0.073 RESID 18 (E): N 121.631 121.631 123.308 -1.677 RESID 18 (E): HA 4.803 4.803 4.701 0.102 RESID 18 (E): C 175.370 175.370 176.611 -1.241 RESID 18 (E): CA 54.904 54.904 55.164 -0.260 RESID 18 (E): CB 31.355 31.355 31.146 0.208 RESID 18 (E): H 8.258 8.258 8.738 -0.480 RESID 19 (K): N 125.465 125.465 126.927 -1.462 RESID 19 (K): HA 3.084 3.084 4.062 -0.978 RESID 19 (K): C 176.678 176.678 176.636 0.042 RESID 19 (K): CA 58.801 58.801 56.111 2.690 RESID 19 (K): CB 32.349 32.349 31.878 0.471 RESID 19 (K): H 8.251 8.251 8.649 -0.398 RESID 20 (G): N 113.155 113.155 116.610 -3.455 RESID 20 (G): CA 44.092 44.092 44.784 -0.692 RESID 20 (G): H 7.052 7.052 8.667 -1.615 RESID 21 (P): HA 4.239 4.239 4.312 -0.073 RESID 21 (P): C 177.124 177.124 176.899 0.225 RESID 21 (P): CA 64.310 64.310 64.514 -0.204 RESID 21 (P): CB 31.468 31.468 31.900 -0.432 RESID 22 (N): N 115.282 115.282 114.000 1.282 RESID 22 (N): HA 4.989 4.989 4.652 0.337 RESID 22 (N): C 174.953 174.953 174.005 0.948 RESID 22 (N): CA 51.127 51.127 52.901 -1.774 RESID 22 (N): CB 38.526 38.526 40.613 -2.087 RESID 22 (N): H 8.482 8.482 8.208 0.274 RESID 23 (G): N 107.435 107.435 108.181 -0.746 RESID 23 (G): C 174.591 174.591 171.883 2.708 RESID 23 (G): CA 44.540 44.540 45.630 -1.089 RESID 23 (G): H 7.516 7.516 7.662 -0.146 RESID 24 (Y): N 127.462 127.462 119.967 7.495 RESID 24 (Y): HA 4.442 4.442 5.143 -0.701 RESID 24 (Y): C 176.712 176.712 175.855 0.857 RESID 24 (Y): CA 60.976 60.976 57.722 3.254 RESID 24 (Y): CB 39.912 39.912 41.530 -1.618 RESID 24 (Y): H 11.731 11.731 8.419 3.312 RESID 25 (G): N 109.114 109.114 105.879 3.235 RESID 25 (G): C 173.539 173.539 172.805 0.734 RESID 25 (G): CA 46.093 46.093 45.368 0.725 RESID 25 (G): H 10.256 10.256 8.255 2.001 RESID 26 (F): N 113.233 113.233 116.099 -2.866 RESID 26 (F): HA 5.691 5.691 5.563 0.128 RESID 26 (F): C 171.291 171.291 173.718 -2.427 RESID 26 (F): CA 54.734 54.734 54.713 0.021 RESID 26 (F): CB 41.542 41.542 41.739 -0.196 RESID 26 (F): H 7.910 7.910 7.557 0.353 RESID 27 (H): N 119.266 119.266 119.873 -0.607 RESID 27 (H): HA 5.985 5.985 4.877 1.108 RESID 27 (H): C 174.083 174.083 173.591 0.492 RESID 27 (H): CA 54.753 54.753 54.840 -0.088 RESID 27 (H): CB 31.881 31.881 31.764 0.117 RESID 27 (H): H 8.706 8.706 9.438 -0.732 RESID 28 (L): N 128.190 128.190 127.382 0.808 RESID 28 (L): HA 5.206 5.206 4.981 0.225 RESID 28 (L): C 175.334 175.334 175.195 0.139 RESID 28 (L): CA 53.171 53.171 53.523 -0.352 RESID 28 (L): CB 46.017 46.017 44.529 1.488 RESID 28 (L): H 9.327 9.327 8.874 0.453 RESID 29 (H): N 127.677 127.677 122.077 5.600 RESID 29 (H): HA 5.853 5.853 5.106 0.747 RESID 29 (H): C 172.923 172.923 173.734 -0.811 RESID 29 (H): CA 54.771 54.771 53.780 0.991 RESID 29 (H): CB 33.458 33.458 32.629 0.829 RESID 29 (H): H 10.290 10.290 9.350 0.940 RESID 30 (G): N 113.160 113.160 109.365 3.795 RESID 30 (G): C 171.943 171.943 173.312 -1.369 RESID 30 (G): CA 44.571 44.571 44.377 0.194 RESID 30 (G): H 8.139 8.139 8.201 -0.062 RESID 31 (E): N 120.770 120.770 122.413 -1.643 RESID 31 (E): HA 4.439 4.439 4.517 -0.078 RESID 31 (E): C 175.805 175.805 177.689 -1.884 RESID 31 (E): CA 54.473 54.473 55.000 -0.527 RESID 31 (E): CB 32.363 32.363 30.933 1.430 RESID 31 (E): H 9.123 9.123 8.408 0.715 RESID 32 (K): N 124.597 124.597 124.236 0.361 RESID 32 (K): HA 4.025 4.025 4.215 -0.190 RESID 32 (K): C 177.819 177.819 176.145 1.674 RESID 32 (K): CA 58.269 58.269 56.686 1.583 RESID 32 (K): CB 31.874 31.874 30.905 0.969 RESID 32 (K): H 8.534 8.534 8.713 -0.179 RESID 33 (G): N 112.481 112.481 110.160 2.321 RESID 33 (G): C 173.451 173.451 174.207 -0.756 RESID 33 (G): CA 45.072 45.072 46.123 -1.051 RESID 33 (G): H 8.855 8.855 8.383 0.472 RESID 34 (K): N 119.731 119.731 118.664 1.067 RESID 34 (K): HA 4.642 4.642 4.710 -0.068 RESID 34 (K): C 176.186 176.186 175.501 0.685 RESID 34 (K): CA 54.265 54.265 56.118 -1.853 RESID 34 (K): CB 34.866 34.866 34.378 0.488 RESID 34 (K): H 7.743 7.743 7.945 -0.202 RESID 35 (L): N 125.255 125.255 122.263 2.992 RESID 35 (L): HA 4.389 4.389 4.327 0.062 RESID 35 (L): C 177.491 177.491 177.358 0.133 RESID 35 (L): CA 55.200 55.200 55.114 0.086 RESID 35 (L): CB 42.022 42.022 42.037 -0.015 RESID 35 (L): H 8.756 8.756 8.031 0.725 RESID 36 (G): N 112.190 112.190 113.224 -1.034 RESID 36 (G): C 172.397 172.397 173.000 -0.603 RESID 36 (G): CA 44.812 44.812 44.818 -0.006 RESID 36 (G): H 8.558 8.558 8.224 0.334 RESID 37 (Q): N 120.566 120.566 120.065 0.501 RESID 37 (Q): HA 4.956 4.956 4.989 -0.033 RESID 37 (Q): C 174.373 174.373 174.192 0.181 RESID 37 (Q): CA 53.004 53.004 53.908 -0.904 RESID 37 (Q): CB 29.827 29.827 30.121 -0.294 RESID 37 (Q): H 8.523 8.523 7.862 0.661 RESID 38 (Y): N 119.458 119.458 122.404 -2.946 RESID 38 (Y): HA 5.312 5.312 5.170 0.142 RESID 38 (Y): C 175.697 175.697 174.664 1.033 RESID 38 (Y): CA 55.754 55.754 56.189 -0.435 RESID 38 (Y): CB 42.509 42.509 42.675 -0.166 RESID 38 (Y): H 9.178 9.178 9.133 0.045 RESID 39 (I): N 121.489 121.489 121.341 0.148 RESID 39 (I): HA 4.543 4.543 4.345 0.198 RESID 39 (I): C 175.660 175.660 176.073 -0.413 RESID 39 (I): CA 58.638 58.638 61.497 -2.859 RESID 39 (I): CB 34.914 34.914 36.908 -1.994 RESID 39 (I): H 9.377 9.377 9.075 0.302 RESID 40 (R): N 129.668 129.668 127.256 2.412 RESID 40 (R): HA 4.315 4.315 4.589 -0.274 RESID 40 (R): C 175.098 175.098 175.841 -0.743 RESID 40 (R): CA 56.915 56.915 56.209 0.707 RESID 40 (R): CB 31.459 31.459 32.905 -1.446 RESID 40 (R): H 9.198 9.198 9.229 -0.031 RESID 41 (L): N 116.188 116.188 118.137 -1.949 RESID 41 (L): HA 4.361 4.361 4.689 -0.328 RESID 41 (L): C 174.101 174.101 173.882 0.219 RESID 41 (L): CA 54.728 54.728 54.690 0.038 RESID 41 (L): CB 45.040 45.040 45.775 -0.735 RESID 41 (L): H 7.256 7.256 7.885 -0.629 RESID 42 (V): N 126.199 126.199 123.805 2.394 RESID 42 (V): HA 4.285 4.285 4.492 -0.207 RESID 42 (V): C 175.715 175.715 175.209 0.506 RESID 42 (V): CA 61.802 61.802 60.769 1.033 RESID 42 (V): CB 32.891 32.891 34.243 -1.352 RESID 42 (V): H 8.833 8.833 8.507 0.326 RESID 43 (E): N 128.308 128.308 128.334 -0.026 RESID 43 (E): HA 4.284 4.284 4.830 -0.546 RESID 43 (E): CA 54.706 54.706 53.148 1.558 RESID 43 (E): CB 27.816 27.816 30.675 -2.859 RESID 43 (E): H 9.018 9.018 8.869 0.149 RESID 44 (P): HA 4.528 4.528 4.313 0.215 RESID 44 (P): C 178.398 178.398 176.881 1.517 RESID 44 (P): CA 63.266 63.266 64.432 -1.166 RESID 44 (P): CB 31.431 31.431 31.892 -0.461 RESID 45 (G): N 113.447 113.447 107.326 6.121 RESID 45 (G): C 173.648 173.648 173.853 -0.205 RESID 45 (G): CA 45.561 45.561 44.565 0.996 RESID 45 (G): H 9.467 9.467 8.068 1.399 RESID 46 (S): N 114.357 114.357 116.312 -1.955 RESID 46 (S): HA 4.713 4.713 5.092 -0.379 RESID 46 (S): CA 57.146 57.146 55.577 1.569 RESID 46 (S): CB 64.398 64.398 65.074 -0.676 RESID 46 (S): H 7.522 7.522 7.525 -0.003 RESID 47 (P): HA 4.340 4.340 4.504 -0.164 RESID 47 (P): C 180.066 180.066 177.290 2.776 RESID 47 (P): CA 65.846 65.846 64.379 1.466 RESID 47 (P): CB 32.881 32.881 31.782 1.099 RESID 48 (A): N 117.519 117.519 122.192 -4.673 RESID 48 (A): HA 3.814 3.814 3.951 -0.137 RESID 48 (A): C 177.106 177.106 178.989 -1.883 RESID 48 (A): CA 55.153 55.153 55.245 -0.092 RESID 48 (A): CB 20.146 20.146 18.539 1.607 RESID 48 (A): H 8.291 8.291 7.719 0.572 RESID 49 (E): N 120.456 120.456 118.191 2.265 RESID 49 (E): HA 3.869 3.869 4.341 -0.472 RESID 49 (E): C 181.226 181.226 179.439 1.787 RESID 49 (E): CA 59.224 59.224 58.675 0.549 RESID 49 (E): CB 29.760 29.760 29.153 0.607 RESID 49 (E): H 8.094 8.094 8.001 0.093 RESID 50 (K): N 121.041 121.041 118.373 2.668 RESID 50 (K): HA 3.967 3.967 4.167 -0.200 RESID 50 (K): C 177.623 177.623 177.327 0.296 RESID 50 (K): CA 58.783 58.783 57.986 0.797 RESID 50 (K): CB 31.847 31.847 31.944 -0.097 RESID 50 (K): H 8.357 8.357 7.784 0.573 RESID 51 (A): N 117.268 117.268 120.426 -3.158 RESID 51 (A): HA 4.337 4.337 4.201 0.136 RESID 51 (A): C 177.655 177.655 177.357 0.298 RESID 51 (A): CA 52.161 52.161 52.571 -0.410 RESID 51 (A): CB 20.729 20.729 19.016 1.713 RESID 51 (A): H 7.724 7.724 7.386 0.338 RESID 52 (G): N 103.239 103.239 104.629 -1.390 RESID 52 (G): C 174.931 174.931 173.324 1.607 RESID 52 (G): CA 45.068 45.068 44.870 0.198 RESID 52 (G): H 7.552 7.552 7.598 -0.046 RESID 53 (L): N 120.997 120.997 122.308 -1.311 RESID 53 (L): HA 3.876 3.876 4.456 -0.580 RESID 53 (L): C 174.899 174.899 175.019 -0.120 RESID 53 (L): CA 55.206 55.206 55.032 0.174 RESID 53 (L): CB 43.550 43.550 42.782 0.768 RESID 53 (L): H 7.403 7.403 7.362 0.041 RESID 54 (L): N 122.996 122.996 127.277 -4.281 RESID 54 (L): HA 4.542 4.542 4.628 -0.086 RESID 54 (L): C 176.168 176.168 176.723 -0.555 RESID 54 (L): CA 52.995 52.995 52.990 0.004 RESID 54 (L): CB 45.607 45.607 44.089 1.518 RESID 54 (L): H 8.535 8.535 9.386 -0.851 RESID 55 (A): N 122.344 122.344 122.327 0.017 RESID 55 (A): HA 3.805 3.805 4.430 -0.625 RESID 55 (A): C 179.341 179.341 177.025 2.316 RESID 55 (A): CA 53.015 53.015 52.199 0.816 RESID 55 (A): CB 17.146 17.146 17.552 -0.406 RESID 55 (A): H 8.555 8.555 8.504 0.051 RESID 56 (G): N 112.777 112.777 106.648 6.129 RESID 56 (G): C 174.482 174.482 173.422 1.060 RESID 56 (G): CA 44.184 44.184 45.063 -0.879 RESID 56 (G): H 9.495 9.495 7.666 1.829 RESID 57 (D): N 122.340 122.340 120.804 1.536 RESID 57 (D): HA 4.575 4.575 5.229 -0.654 RESID 57 (D): C 174.582 174.582 174.638 -0.056 RESID 57 (D): CA 55.324 55.324 53.260 2.064 RESID 57 (D): CB 41.985 41.985 43.684 -1.700 RESID 57 (D): H 7.976 7.976 7.551 0.425 RESID 58 (R): N 121.851 121.851 118.331 3.520 RESID 58 (R): HA 4.275 4.275 4.848 -0.573 RESID 58 (R): C 175.555 175.555 174.647 0.908 RESID 58 (R): CA 54.714 54.714 54.440 0.275 RESID 58 (R): CB 32.425 32.425 32.822 -0.397 RESID 58 (R): H 8.610 8.610 9.011 -0.401 RESID 59 (L): N 126.363 126.363 126.598 -0.235 RESID 59 (L): HA 4.106 4.106 4.660 -0.554 RESID 59 (L): C 174.627 174.627 175.964 -1.337 RESID 59 (L): CA 55.236 55.236 54.482 0.754 RESID 59 (L): CB 43.028 43.028 43.219 -0.191 RESID 59 (L): H 8.143 8.143 8.015 0.128 RESID 60 (V): N 124.045 124.045 121.295 2.750 RESID 60 (V): HA 3.983 3.983 4.429 -0.446 RESID 60 (V): CA 63.831 63.831 63.190 0.641 RESID 60 (V): CB 33.328 33.328 33.161 0.167 RESID 60 (V): H 8.830 8.830 8.368 0.462 RESID 61 (E): N 112.667 112.667 118.577 -5.910 RESID 61 (E): HA 5.247 5.247 5.100 0.147 RESID 61 (E): C 175.760 175.760 174.703 1.057 RESID 61 (E): CA 54.229 54.229 54.418 -0.189 RESID 61 (E): CB 34.470 34.470 34.076 0.394 RESID 61 (E): H 7.392 7.392 7.510 -0.118 RESID 62 (V): N 118.225 118.225 121.495 -3.270 RESID 62 (V): HA 4.371 4.371 4.533 -0.162 RESID 62 (V): C 175.624 175.624 176.163 -0.539 RESID 62 (V): CA 60.751 60.751 60.797 -0.046 RESID 62 (V): CB 33.419 33.419 32.756 0.663 RESID 62 (V): H 8.380 8.380 8.957 -0.577 RESID 63 (N): N 129.457 129.457 126.375 3.082 RESID 63 (N): HA 4.239 4.239 4.313 -0.074 RESID 63 (N): C 175.094 175.094 175.466 -0.372 RESID 63 (N): CA 53.686 53.686 55.060 -1.374 RESID 63 (N): CB 36.478 36.478 37.783 -1.305 RESID 63 (N): H 9.930 9.930 9.685 0.245 RESID 64 (G): N 103.246 103.246 103.336 -0.090 RESID 64 (G): C 173.319 173.319 172.711 0.608 RESID 64 (G): CA 45.111 45.111 44.798 0.313 RESID 64 (G): H 9.290 9.290 8.577 0.713 RESID 65 (E): N 119.126 119.126 120.109 -0.983 RESID 65 (E): HA 4.544 4.544 4.576 -0.032 RESID 65 (E): C 175.098 175.098 175.139 -0.041 RESID 65 (E): CA 53.736 53.736 54.127 -0.391 RESID 65 (E): CB 30.595 30.595 31.997 -1.402 RESID 65 (E): H 7.565 7.565 7.715 -0.150 RESID 66 (N): N 123.554 123.554 122.316 1.238 RESID 66 (N): HA 4.731 4.731 4.900 -0.169 RESID 66 (N): C 176.386 176.386 175.508 0.878 RESID 66 (N): CA 55.267 55.267 54.143 1.124 RESID 66 (N): CB 39.512 39.512 39.093 0.420 RESID 66 (N): H 8.960 8.960 8.807 0.153 RESID 67 (V): N 117.681 117.681 117.473 0.208 RESID 67 (V): HA 4.567 4.567 4.587 -0.020 RESID 67 (V): C 177.518 177.518 176.678 0.840 RESID 67 (V): CA 59.860 59.860 60.618 -0.758 RESID 67 (V): CB 31.309 31.309 31.528 -0.219 RESID 67 (V): H 8.240 8.240 8.667 -0.427 RESID 68 (E): N 122.692 122.692 122.974 -0.282 RESID 68 (E): HA 3.924 3.924 4.167 -0.243 RESID 68 (E): C 177.582 177.582 177.431 0.151 RESID 68 (E): CA 60.042 60.042 59.801 0.241 RESID 68 (E): CB 30.867 30.867 29.752 1.115 RESID 68 (E): H 8.579 8.579 8.464 0.115 RESID 69 (K): N 114.612 114.612 117.075 -2.463 RESID 69 (K): HA 4.518 4.518 4.324 0.195 RESID 69 (K): C 176.553 176.553 176.439 0.114 RESID 69 (K): CA 54.763 54.763 55.706 -0.943 RESID 69 (K): CB 31.805 31.805 31.855 -0.050 RESID 69 (K): H 8.743 8.743 7.887 0.856 RESID 70 (E): N 119.969 119.969 119.948 0.021 RESID 70 (E): HA 4.366 4.366 4.424 -0.058 RESID 70 (E): C 176.404 176.404 176.039 0.365 RESID 70 (E): CA 56.249 56.249 55.718 0.531 RESID 70 (E): CB 31.382 31.382 29.932 1.450 RESID 70 (E): H 6.975 6.975 7.483 -0.508 RESID 71 (T): N 110.273 110.273 108.420 1.853 RESID 71 (T): HA 4.282 4.282 4.733 -0.451 RESID 71 (T): C 174.855 174.855 175.629 -0.774 RESID 71 (T): CA 60.333 60.333 59.849 0.484 RESID 71 (T): CB 71.349 71.349 71.799 -0.450 RESID 71 (T): H 8.671 8.671 8.003 0.668 RESID 72 (H): N 119.968 119.968 122.527 -2.559 RESID 72 (H): HA 3.553 3.553 4.067 -0.514 RESID 72 (H): C 176.331 176.331 177.187 -0.856 RESID 72 (H): CA 60.813 60.813 61.626 -0.813 RESID 72 (H): CB 28.810 28.810 30.108 -1.298 RESID 72 (H): H 8.816 8.816 9.051 -0.235 RESID 73 (Q): N 114.321 114.321 117.426 -3.105 RESID 73 (Q): HA 3.821 3.821 3.930 -0.109 RESID 73 (Q): C 179.103 179.103 178.762 0.341 RESID 73 (Q): CA 58.770 58.770 59.325 -0.555 RESID 73 (Q): CB 27.836 27.836 28.240 -0.404 RESID 73 (Q): H 8.626 8.626 8.754 -0.128 RESID 74 (Q): N 120.108 120.108 118.981 1.127 RESID 74 (Q): HA 3.899 3.899 4.054 -0.155 RESID 74 (Q): C 179.352 179.352 178.701 0.651 RESID 74 (Q): CA 58.766 58.766 58.412 0.354 RESID 74 (Q): CB 28.701 28.701 28.536 0.165 RESID 74 (Q): H 7.695 7.695 7.755 -0.060 RESID 75 (V): N 121.568 121.568 120.710 0.858 RESID 75 (V): HA 3.282 3.282 3.649 -0.367 RESID 75 (V): C 177.727 177.727 178.149 -0.422 RESID 75 (V): CA 67.876 67.876 66.719 1.157 RESID 75 (V): CB 30.827 30.827 31.177 -0.350 RESID 75 (V): H 8.219 8.219 8.521 -0.302 RESID 76 (V): N 119.965 119.965 119.098 0.867 RESID 76 (V): HA 3.118 3.118 3.556 -0.438 RESID 76 (V): C 178.072 178.072 178.280 -0.208 RESID 76 (V): CA 67.384 67.384 66.040 1.344 RESID 76 (V): CB 31.370 31.370 30.571 0.799 RESID 76 (V): H 8.412 8.412 7.594 0.818 RESID 77 (S): N 113.752 113.752 115.970 -2.218 RESID 77 (S): HA 3.993 3.993 4.153 -0.160 RESID 77 (S): C 177.038 177.038 176.651 0.387 RESID 77 (S): CA 62.262 62.262 61.990 0.272 RESID 77 (S): CB 62.275 62.275 62.788 -0.513 RESID 77 (S): H 8.079 8.079 8.426 -0.347 RESID 78 (R): N 120.883 120.883 121.169 -0.286 RESID 78 (R): HA 3.965 3.965 4.038 -0.073 RESID 78 (R): C 179.352 179.352 178.148 1.204 RESID 78 (R): CA 59.252 59.252 58.751 0.501 RESID 78 (R): CB 30.790 30.790 29.807 0.983 RESID 78 (R): H 7.671 7.671 7.874 -0.203 RESID 79 (I): N 118.977 118.977 117.371 1.606 RESID 79 (I): HA 3.470 3.470 3.822 -0.352 RESID 79 (I): C 178.670 178.670 178.057 0.613 RESID 79 (I): CA 65.299 65.299 64.471 0.828 RESID 79 (I): CB 37.464 37.464 37.719 -0.255 RESID 79 (I): H 7.947 7.947 7.381 0.566 RESID 80 (R): N 119.197 119.197 119.577 -0.380 RESID 80 (R): HA 4.078 4.078 4.254 -0.176 RESID 80 (R): C 177.587 177.587 178.476 -0.889 RESID 80 (R): CA 59.267 59.267 59.208 0.059 RESID 80 (R): CB 29.871 29.871 29.980 -0.109 RESID 80 (R): H 8.626 8.626 7.980 0.646 RESID 81 (A): N 119.014 119.014 120.489 -1.475 RESID 81 (A): HA 4.065 4.065 4.260 -0.195 RESID 81 (A): C 177.945 177.945 177.233 0.712 RESID 81 (A): CA 53.214 53.214 52.774 0.440 RESID 81 (A): CB 18.517 18.517 18.819 -0.302 RESID 81 (A): H 7.569 7.569 7.663 -0.094 RESID 82 (A): N 120.835 120.835 121.007 -0.172 RESID 82 (A): HA 4.273 4.273 4.390 -0.117 RESID 82 (A): C 177.427 177.427 177.493 -0.066 RESID 82 (A): CA 51.901 51.901 51.533 0.368 RESID 82 (A): CB 18.111 18.111 19.851 -1.740 RESID 82 (A): H 7.115 7.115 7.354 -0.239 RESID 83 (L): N 121.263 121.263 126.122 -4.859 RESID 83 (L): HA 4.057 4.057 4.003 0.054 RESID 83 (L): C 177.409 177.409 178.918 -1.509 RESID 83 (L): CA 56.741 56.741 58.150 -1.409 RESID 83 (L): CB 40.740 40.740 42.045 -1.305 RESID 83 (L): H 8.294 8.294 8.890 -0.596 RESID 84 (N): N 115.770 115.770 116.150 -0.380 RESID 84 (N): HA 4.553 4.553 4.737 -0.184 RESID 84 (N): C 173.694 173.694 174.046 -0.352 RESID 84 (N): CA 54.743 54.743 53.910 0.833 RESID 84 (N): CB 39.481 39.481 39.421 0.060 RESID 84 (N): H 8.640 8.640 8.337 0.303 RESID 85 (A): N 124.521 124.521 121.633 2.888 RESID 85 (A): HA 5.087 5.087 5.344 -0.257 RESID 85 (A): C 175.479 175.479 175.737 -0.258 RESID 85 (A): CA 52.153 52.153 50.611 1.542 RESID 85 (A): CB 21.567 21.567 21.767 -0.200 RESID 85 (A): H 7.873 7.873 7.835 0.038 RESID 86 (V): N 116.035 116.035 121.300 -5.265 RESID 86 (V): HA 4.598 4.598 4.492 0.106 RESID 86 (V): C 171.617 171.617 173.962 -2.345 RESID 86 (V): CA 60.246 60.246 60.010 0.236 RESID 86 (V): CB 34.936 34.936 35.713 -0.777 RESID 86 (V): H 8.375 8.375 8.265 0.110 RESID 87 (R): N 125.113 125.113 128.189 -3.076 RESID 87 (R): HA 5.124 5.124 4.519 0.605 RESID 87 (R): C 175.443 175.443 174.707 0.736 RESID 87 (R): CA 53.954 53.954 54.896 -0.942 RESID 87 (R): CB 31.368 31.368 30.510 0.858 RESID 87 (R): H 8.364 8.364 9.661 -1.297 RESID 88 (L): N 125.068 125.068 126.088 -1.020 RESID 88 (L): HA 5.019 5.019 4.593 0.426 RESID 88 (L): C 173.992 173.992 175.337 -1.345 RESID 88 (L): CA 52.189 52.189 53.134 -0.945 RESID 88 (L): CB 43.415 43.415 41.762 1.653 RESID 88 (L): H 9.182 9.182 9.097 0.085 RESID 89 (L): N 127.397 127.397 129.233 -1.836 RESID 89 (L): HA 5.227 5.227 4.740 0.487 RESID 89 (L): C 175.769 175.769 175.011 0.758 RESID 89 (L): CA 53.724 53.724 54.148 -0.424 RESID 89 (L): CB 42.546 42.546 43.210 -0.664 RESID 89 (L): H 8.591 8.591 8.335 0.256 RESID 90 (V): N 120.166 120.166 122.836 -2.670 RESID 90 (V): HA 5.445 5.445 5.251 0.194 RESID 90 (V): C 174.200 174.200 173.553 0.647 RESID 90 (V): CA 58.126 58.126 58.935 -0.809 RESID 90 (V): CB 36.971 36.971 35.513 1.458 RESID 90 (V): H 9.062 9.062 8.857 0.205 RESID 91 (V): N 111.939 111.939 120.105 -8.166 RESID 91 (V): HA 4.794 4.794 4.505 0.289 RESID 91 (V): C 174.210 174.210 173.752 0.458 RESID 91 (V): CA 59.026 59.026 59.517 -0.491 RESID 91 (V): CB 35.509 35.509 35.892 -0.384 RESID 91 (V): H 8.121 8.121 8.198 -0.077 RESID 92 (D): N 126.604 126.604 126.592 0.012 RESID 92 (D): HA 4.994 4.994 4.992 0.002 RESID 92 (D): CA 53.200 53.200 53.393 -0.193 RESID 92 (D): CB 39.975 39.975 40.508 -0.533 RESID 92 (D): H 7.857 7.857 8.549 -0.692 RESID 93 (P): HA 4.437 4.437 4.282 0.155 RESID 93 (P): C 179.468 179.468 178.152 1.316 RESID 93 (P): CA 66.369 66.369 65.421 0.948 RESID 93 (P): CB 32.372 32.372 32.118 0.254 RESID 94 (E): N 119.397 119.397 117.338 2.059 RESID 94 (E): HA 4.079 4.079 4.408 -0.329 RESID 94 (E): C 179.450 179.450 178.521 0.929 RESID 94 (E): CA 59.302 59.302 59.522 -0.220 RESID 94 (E): CB 28.833 28.833 28.733 0.101 RESID 94 (E): H 8.185 8.185 8.836 -0.651 RESID 95 (T): N 120.938 120.938 113.928 7.010 RESID 95 (T): HA 3.761 3.761 4.026 -0.265 RESID 95 (T): C 175.931 175.931 176.177 -0.246 RESID 95 (T): CA 65.877 65.877 66.772 -0.895 RESID 95 (T): CB 67.036 67.036 68.365 -1.329 RESID 95 (T): H 8.387 8.387 7.788 0.599 RESID 96 (D): N 120.544 120.544 121.630 -1.086 RESID 96 (D): HA 4.262 4.262 4.215 0.047 RESID 96 (D): C 178.452 178.452 178.061 0.391 RESID 96 (D): CA 56.244 56.244 58.279 -2.035 RESID 96 (D): CB 41.033 41.033 40.974 0.059 RESID 96 (D): H 8.462 8.462 8.544 -0.082 RESID 97 (E): N 117.133 117.133 118.517 -1.384 RESID 97 (E): HA 3.894 3.894 3.973 -0.079 RESID 97 (E): C 178.833 178.833 179.001 -0.168 RESID 97 (E): CA 59.252 59.252 59.349 -0.097 RESID 97 (E): CB 29.283 29.283 29.275 0.008 RESID 97 (E): H 7.725 7.725 7.897 -0.172 RESID 98 (Q): N 118.645 118.645 119.046 -0.401 RESID 98 (Q): HA 4.017 4.017 4.137 -0.120 RESID 98 (Q): C 178.799 178.799 178.279 0.520 RESID 98 (Q): CA 58.287 58.287 58.075 0.212 RESID 98 (Q): CB 27.844 27.844 28.255 -0.411 RESID 98 (Q): H 7.770 7.770 7.533 0.237 RESID 99 (L): N 119.110 119.110 119.429 -0.319 RESID 99 (L): HA 3.957 3.957 3.975 -0.018 RESID 99 (L): C 179.667 179.667 179.228 0.439 RESID 99 (L): CA 57.792 57.792 57.587 0.205 RESID 99 (L): CB 39.926 39.926 41.544 -1.618 RESID 99 (L): H 8.608 8.608 8.298 0.310 RESID 100 (Q): N 118.449 118.449 118.190 0.259 RESID 100 (Q): HA 4.035 4.035 3.978 0.057 RESID 100 (Q): C 179.787 179.787 178.101 1.686 RESID 100 (Q): CA 58.304 58.304 58.766 -0.462 RESID 100 (Q): CB 27.761 27.761 28.241 -0.480 RESID 100 (Q): H 8.234 8.234 8.503 -0.269 RESID 101 (K): N 120.180 120.180 117.966 2.214 RESID 101 (K): HA 3.977 3.977 4.154 -0.177 RESID 101 (K): C 178.543 178.543 177.507 1.036 RESID 101 (K): CA 58.785 58.785 57.379 1.406 RESID 101 (K): CB 31.883 31.883 31.775 0.108 RESID 101 (K): H 7.828 7.828 7.731 0.097 RESID 102 (L): N 117.630 117.630 117.872 -0.242 RESID 102 (L): HA 4.200 4.200 4.374 -0.174 RESID 102 (L): C 177.569 177.569 178.329 -0.760 RESID 102 (L): CA 55.217 55.217 55.398 -0.181 RESID 102 (L): CB 43.026 43.026 42.754 0.272 RESID 102 (L): H 7.566 7.566 7.535 0.031 RESID 103 (G): N 108.792 108.792 106.956 1.836 RESID 103 (G): C 174.645 174.645 175.090 -0.445 RESID 103 (G): CA 45.653 45.653 45.966 -0.313 RESID 103 (G): H 7.876 7.876 8.118 -0.242 RESID 104 (V): N 120.385 120.385 115.603 4.782 RESID 104 (V): HA 3.886 3.886 4.191 -0.305 RESID 104 (V): C 175.370 175.370 177.026 -1.656 RESID 104 (V): CA 61.915 61.915 61.181 0.734 RESID 104 (V): CB 32.873 32.873 32.511 0.362 RESID 104 (V): H 7.764 7.764 7.564 0.200 RESID 105 (Q): N 124.948 124.948 120.810 4.138 RESID 105 (Q): HA 4.176 4.176 4.248 -0.072 RESID 105 (Q): CA 55.699 55.699 55.983 -0.284 RESID 105 (Q): CB 28.826 28.826 26.722 2.104 RESID 105 (Q): H 8.291 8.291 8.768 -0.477 RESID 106 (V): HA 3.509 3.509 3.901 -0.392 RESID 106 (V): CA 64.391 64.391 62.540 1.851 RESID 106 (V): CB 30.336 30.336 31.983 -1.647 RESID 106 (V): H 8.579 8.579 8.316 0.263 RESID 108 (E): HA 3.638 3.638 4.458 -0.820 RESID 108 (E): CA 59.799 59.799 57.026 2.773 RESID 108 (E): CB 29.305 29.305 30.885 -1.580 RESID 108 (E): H 8.603 8.603 8.352 0.251 RESID 110 (L): HA 4.090 4.090 4.235 -0.145 RESID 110 (L): C 177.927 177.927 178.388 -0.461 RESID 110 (L): CA 56.263 56.263 56.865 -0.602 RESID 110 (L): CB 41.992 41.992 41.871 0.121 RESID 111 (L): N 116.789 116.789 117.217 -0.428 RESID 111 (L): HA 4.130 4.130 4.154 -0.024 RESID 111 (L): C 177.641 177.641 178.470 -0.829 RESID 111 (L): CA 55.736 55.736 56.831 -1.095 RESID 111 (L): CB 41.020 41.020 42.141 -1.121 RESID 111 (L): H 7.857 7.857 7.723 0.134 RESID 112 (R): N 119.089 119.089 118.725 0.364 RESID 112 (R): HA 4.211 4.211 4.338 -0.127 RESID 112 (R): C 176.289 176.289 175.691 0.598 RESID 112 (R): CA 55.717 55.717 54.760 0.957 RESID 112 (R): CB 30.340 30.340 27.488 2.853 RESID 112 (R): H 7.568 7.568 8.166 -0.598 RESID 113 (A): N 123.800 123.800 124.790 -0.990 RESID 113 (A): HA 4.187 4.187 4.279 -0.092 RESID 113 (A): C 177.826 177.826 177.504 0.322 RESID 113 (A): CA 52.678 52.678 51.710 0.968 RESID 113 (A): CB 18.661 18.661 19.733 -1.072 RESID 113 (A): H 7.999 7.999 7.735 0.264 RESID 114 (Q): N 118.539 118.539 119.388 -0.849 RESID 114 (Q): HA 4.204 4.204 4.199 0.005 RESID 114 (Q): C 175.858 175.858 175.425 0.433 RESID 114 (Q): CA 55.594 55.594 56.025 -0.431 RESID 114 (Q): CB 28.815 28.815 29.319 -0.504 RESID 114 (Q): H 8.175 8.175 8.227 -0.052 RESID 115 (E): N 121.621 121.621 119.434 2.187 RESID 115 (E): HA 4.179 4.179 4.462 -0.283 RESID 115 (E): C 175.680 175.680 175.529 0.151 RESID 115 (E): CA 55.746 55.746 55.501 0.245 RESID 115 (E): CB 30.081 30.081 30.288 -0.207 RESID 115 (E): H 8.218 8.218 8.487 -0.269 RESID 116 (A): N 126.459 126.459 126.248 0.211 RESID 116 (A): HA 4.502 4.502 4.656 -0.154 RESID 116 (A): CA 50.149 50.149 50.139 0.010 RESID 116 (A): CB 17.669 17.669 19.056 -1.387 RESID 116 (A): H 8.315 8.315 8.451 -0.136 RESID 117 (P): HA 4.353 4.353 4.594 -0.241 RESID 117 (P): C 177.623 177.623 176.555 1.068 RESID 117 (P): CA 62.951 62.951 62.915 0.036 RESID 117 (P): CB 31.804 31.804 31.842 -0.038 RESID 118 (G): N 109.255 109.255 112.563 -3.308 RESID 118 (G): C 173.915 173.915 174.048 -0.133 RESID 118 (G): CA 45.057 45.057 45.677 -0.620 RESID 118 (G): H 8.468 8.468 8.645 -0.177 RESID 119 (Q): N 120.016 120.016 120.594 -0.578 RESID 119 (Q): HA 4.264 4.264 4.594 -0.330 RESID 119 (Q): C 174.735 174.735 175.874 -1.139 RESID 119 (Q): CA 55.213 55.213 55.439 -0.226 RESID 119 (Q): CB 29.309 29.309 29.418 -0.109 RESID 119 (Q): H 8.132 8.132 8.340 -0.208 N HA C CA CB H RESID 6 (D): -2.341 -0.198 ----- -0.036 -0.851 -0.131 RESID 7 (P): ----- -0.250 -0.417 1.192 -0.782 ----- RESID 8 (F): -4.333 -0.012 0.507 0.387 -0.132 -0.514 RESID 9 (T): -10.704 0.257 -0.159 -1.118 1.742 -0.326 RESID 10 (M): -3.353 -0.191 ----- -2.862 ----- -0.068 RESID 11 (L): ----- -0.189 ----- 1.228 3.626 ----- RESID 12 (P): ----- 0.320 -3.383 -0.842 0.133 ----- RESID 13 (R): -7.015 -0.034 -1.519 -0.716 1.414 0.321 RESID 14 (L): -1.338 0.126 -0.356 -1.491 -0.677 0.066 RESID 15 (C): 0.251 -0.102 -0.934 0.325 1.926 -0.085 RESID 16 (C): 0.917 -0.331 -1.792 0.508 -0.537 0.205 RESID 17 (L): -2.608 0.123 -0.520 1.021 0.647 -0.073 RESID 18 (E): -1.677 0.102 -1.241 -0.260 0.208 -0.480 RESID 19 (K): -1.462 -0.978 0.042 2.690 0.471 -0.398 RESID 20 (G): -3.455 ----- ----- -0.692 ----- -1.615 RESID 21 (P): ----- -0.073 0.225 -0.204 -0.432 ----- RESID 22 (N): 1.282 0.337 0.948 -1.774 -2.087 0.274 RESID 23 (G): -0.746 ----- 2.708 -1.089 ----- -0.146 RESID 24 (Y): 7.495 -0.701 0.857 3.254 -1.618 3.312 RESID 25 (G): 3.235 ----- 0.734 0.725 ----- 2.001 RESID 26 (F): -2.866 0.128 -2.427 0.021 -0.196 0.353 RESID 27 (H): -0.607 1.108 0.492 -0.088 0.117 -0.732 RESID 28 (L): 0.808 0.225 0.139 -0.352 1.488 0.453 RESID 29 (H): 5.600 0.747 -0.811 0.991 0.829 0.940 RESID 30 (G): 3.795 ----- -1.369 0.194 ----- -0.062 RESID 31 (E): -1.643 -0.078 -1.884 -0.527 1.430 0.715 RESID 32 (K): 0.361 -0.190 1.674 1.583 0.969 -0.179 RESID 33 (G): 2.321 ----- -0.756 -1.051 ----- 0.472 RESID 34 (K): 1.067 -0.068 0.685 -1.853 0.488 -0.202 RESID 35 (L): 2.992 0.062 0.133 0.086 -0.015 0.725 RESID 36 (G): -1.034 ----- -0.603 -0.006 ----- 0.334 RESID 37 (Q): 0.501 -0.033 0.181 -0.904 -0.294 0.661 RESID 38 (Y): -2.946 0.142 1.033 -0.435 -0.166 0.045 RESID 39 (I): 0.148 0.198 -0.413 -2.859 -1.994 0.302 RESID 40 (R): 2.412 -0.274 -0.743 0.707 -1.446 -0.031 RESID 41 (L): -1.949 -0.328 0.219 0.038 -0.735 -0.629 RESID 42 (V): 2.394 -0.207 0.506 1.033 -1.352 0.326 RESID 43 (E): -0.026 -0.546 ----- 1.558 -2.859 0.149 RESID 44 (P): ----- 0.215 1.517 -1.166 -0.461 ----- RESID 45 (G): 6.121 ----- -0.205 0.996 ----- 1.399 RESID 46 (S): -1.955 -0.379 ----- 1.569 -0.676 -0.003 RESID 47 (P): ----- -0.164 2.776 1.466 1.099 ----- RESID 48 (A): -4.673 -0.137 -1.883 -0.092 1.607 0.572 RESID 49 (E): 2.265 -0.472 1.787 0.549 0.607 0.093 RESID 50 (K): 2.668 -0.200 0.296 0.797 -0.097 0.573 RESID 51 (A): -3.158 0.136 0.298 -0.410 1.713 0.338 RESID 52 (G): -1.390 ----- 1.607 0.198 ----- -0.046 RESID 53 (L): -1.311 -0.580 -0.120 0.174 0.768 0.041 RESID 54 (L): -4.281 -0.086 -0.555 0.004 1.518 -0.851 RESID 55 (A): 0.017 -0.625 2.316 0.816 -0.406 0.051 RESID 56 (G): 6.129 ----- 1.060 -0.879 ----- 1.829 RESID 57 (D): 1.536 -0.654 -0.056 2.064 -1.700 0.425 RESID 58 (R): 3.520 -0.573 0.908 0.275 -0.397 -0.401 RESID 59 (L): -0.235 -0.554 -1.337 0.754 -0.191 0.128 RESID 60 (V): 2.750 -0.446 ----- 0.641 0.167 0.462 RESID 61 (E): -5.910 0.147 1.057 -0.189 0.394 -0.118 RESID 62 (V): -3.270 -0.162 -0.539 -0.046 0.663 -0.577 RESID 63 (N): 3.082 -0.074 -0.372 -1.374 -1.305 0.245 RESID 64 (G): -0.090 ----- 0.608 0.313 ----- 0.713 RESID 65 (E): -0.983 -0.032 -0.041 -0.391 -1.402 -0.150 RESID 66 (N): 1.238 -0.169 0.878 1.124 0.420 0.153 RESID 67 (V): 0.208 -0.020 0.840 -0.758 -0.219 -0.427 RESID 68 (E): -0.282 -0.243 0.151 0.241 1.115 0.115 RESID 69 (K): -2.463 0.195 0.114 -0.943 -0.050 0.856 RESID 70 (E): 0.021 -0.058 0.365 0.531 1.450 -0.508 RESID 71 (T): 1.853 -0.451 -0.774 0.484 -0.450 0.668 RESID 72 (H): -2.559 -0.514 -0.856 -0.813 -1.298 -0.235 RESID 73 (Q): -3.105 -0.109 0.341 -0.555 -0.404 -0.128 RESID 74 (Q): 1.127 -0.155 0.651 0.354 0.165 -0.060 RESID 75 (V): 0.858 -0.367 -0.422 1.157 -0.350 -0.302 RESID 76 (V): 0.867 -0.438 -0.208 1.344 0.799 0.818 RESID 77 (S): -2.218 -0.160 0.387 0.272 -0.513 -0.347 RESID 78 (R): -0.286 -0.073 1.204 0.501 0.983 -0.203 RESID 79 (I): 1.606 -0.352 0.613 0.828 -0.255 0.566 RESID 80 (R): -0.380 -0.176 -0.889 0.059 -0.109 0.646 RESID 81 (A): -1.475 -0.195 0.712 0.440 -0.302 -0.094 RESID 82 (A): -0.172 -0.117 -0.066 0.368 -1.740 -0.239 RESID 83 (L): -4.859 0.054 -1.509 -1.409 -1.305 -0.596 RESID 84 (N): -0.380 -0.184 -0.352 0.833 0.060 0.303 RESID 85 (A): 2.888 -0.257 -0.258 1.542 -0.200 0.038 RESID 86 (V): -5.265 0.106 -2.345 0.236 -0.777 0.110 RESID 87 (R): -3.076 0.605 0.736 -0.942 0.858 -1.297 RESID 88 (L): -1.020 0.426 -1.345 -0.945 1.653 0.085 RESID 89 (L): -1.836 0.487 0.758 -0.424 -0.664 0.256 RESID 90 (V): -2.670 0.194 0.647 -0.809 1.458 0.205 RESID 91 (V): -8.166 0.289 0.458 -0.491 -0.384 -0.077 RESID 92 (D): 0.012 0.002 ----- -0.193 -0.533 -0.692 RESID 93 (P): ----- 0.155 1.316 0.948 0.254 ----- RESID 94 (E): 2.059 -0.329 0.929 -0.220 0.101 -0.651 RESID 95 (T): 7.010 -0.265 -0.246 -0.895 -1.329 0.599 RESID 96 (D): -1.086 0.047 0.391 -2.035 0.059 -0.082 RESID 97 (E): -1.384 -0.079 -0.168 -0.097 0.008 -0.172 RESID 98 (Q): -0.401 -0.120 0.520 0.212 -0.411 0.237 RESID 99 (L): -0.319 -0.018 0.439 0.205 -1.618 0.310 RESID 100 (Q): 0.259 0.057 1.686 -0.462 -0.480 -0.269 RESID 101 (K): 2.214 -0.177 1.036 1.406 0.108 0.097 RESID 102 (L): -0.242 -0.174 -0.760 -0.181 0.272 0.031 RESID 103 (G): 1.836 ----- -0.445 -0.313 ----- -0.242 RESID 104 (V): 4.782 -0.305 -1.656 0.734 0.362 0.200 RESID 105 (Q): 4.138 -0.072 ----- -0.284 2.104 -0.477 RESID 106 (V): ----- -0.392 ----- 1.851 -1.647 0.263 RESID 108 (E): ----- -0.820 ----- 2.773 -1.580 0.251 RESID 110 (L): ----- -0.145 -0.461 -0.602 0.121 ----- RESID 111 (L): -0.428 -0.024 -0.829 -1.095 -1.121 0.134 RESID 112 (R): 0.364 -0.127 0.598 0.957 2.853 -0.598 RESID 113 (A): -0.990 -0.092 0.322 0.968 -1.072 0.264 RESID 114 (Q): -0.849 0.005 0.433 -0.431 -0.504 -0.052 RESID 115 (E): 2.187 -0.283 0.151 0.245 -0.207 -0.269 RESID 116 (A): 0.211 -0.154 ----- 0.010 -1.387 -0.136 RESID 117 (P): ----- -0.241 1.068 0.036 -0.038 ----- RESID 118 (G): -3.308 ----- -0.133 -0.620 ----- -0.177 RESID 119 (Q): -0.578 -0.330 -1.139 -0.226 -0.109 -0.208 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 102 Average Difference: 0.300 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 125 Average Difference: 0.087 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 101 Average Difference: -0.041 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 113 Average Difference: -0.092 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 100 Average Difference: 0.046 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 104 Average Difference: -0.093 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 119.217 0.384 RESID 5 (I): HA 4.101 4.101 4.888 -0.787 RESID 5 (I): C 175.692 175.692 174.351 1.341 RESID 5 (I): CA 60.746 60.746 59.640 1.106 RESID 5 (I): CB 38.717 38.717 39.958 -1.241 RESID 5 (I): H 8.390 8.390 8.138 0.252 RESID 6 (D): N 126.481 126.481 119.194 7.287 RESID 6 (D): HA 4.713 4.713 4.903 -0.190 RESID 6 (D): CA 52.304 52.304 51.942 0.362 RESID 6 (D): CB 40.580 40.580 41.798 -1.218 RESID 6 (D): H 8.415 8.415 8.266 0.149 RESID 7 (P): HA 4.194 4.194 4.520 -0.326 RESID 7 (P): C 176.460 176.460 176.686 -0.226 RESID 7 (P): CA 63.261 63.261 62.363 0.898 RESID 7 (P): CB 31.612 31.612 32.849 -1.237 RESID 8 (F): N 117.739 117.739 121.309 -3.570 RESID 8 (F): HA 4.587 4.587 4.531 0.056 RESID 8 (F): C 175.623 175.623 174.566 1.057 RESID 8 (F): CA 57.296 57.296 58.411 -1.115 RESID 8 (F): CB 38.487 38.487 38.905 -0.418 RESID 8 (F): H 8.019 8.019 8.669 -0.650 RESID 9 (T): N 112.187 112.187 121.014 -8.827 RESID 9 (T): HA 4.394 4.394 4.396 -0.002 RESID 9 (T): C 173.216 173.216 174.898 -1.682 RESID 9 (T): CA 60.973 60.973 60.772 0.201 RESID 9 (T): CB 69.430 69.430 70.396 -0.966 RESID 9 (T): H 7.963 7.963 7.992 -0.029 RESID 10 (M): N 121.050 121.050 119.699 1.351 RESID 10 (M): HA 4.353 4.353 4.058 0.295 RESID 10 (M): CA 52.458 52.458 57.249 -4.791 RESID 10 (M): H 7.656 7.656 8.526 -0.870 RESID 11 (L): HA 4.733 4.733 3.976 0.757 RESID 11 (L): CA 52.556 52.556 54.137 -1.581 RESID 11 (L): CB 44.033 44.033 39.989 4.044 RESID 12 (P): HA 4.651 4.651 4.341 0.310 RESID 12 (P): C 173.267 173.267 176.035 -2.768 RESID 12 (P): CA 62.345 62.345 62.956 -0.611 RESID 12 (P): CB 31.887 31.887 32.104 -0.217 RESID 13 (R): N 117.934 117.934 123.467 -5.533 RESID 13 (R): HA 4.459 4.459 4.486 -0.027 RESID 13 (R): C 173.541 173.541 174.644 -1.103 RESID 13 (R): CA 54.258 54.258 54.392 -0.133 RESID 13 (R): CB 32.391 32.391 31.121 1.270 RESID 13 (R): H 8.537 8.537 8.554 -0.017 RESID 14 (L): N 124.983 124.983 124.356 0.627 RESID 14 (L): HA 4.821 4.821 4.423 0.398 RESID 14 (L): C 176.077 176.077 176.500 -0.423 RESID 14 (L): CA 53.090 53.090 54.090 -1.000 RESID 14 (L): CB 42.526 42.526 42.782 -0.256 RESID 14 (L): H 8.613 8.613 8.496 0.117 RESID 15 (C): N 127.290 127.290 127.121 0.169 RESID 15 (C): HA 4.615 4.615 4.795 -0.180 RESID 15 (C): C 173.593 173.593 174.599 -1.006 RESID 15 (C): CA 57.788 57.788 56.970 0.818 RESID 15 (C): CB 29.344 29.344 26.792 2.552 RESID 15 (C): H 9.221 9.221 8.766 0.455 RESID 16 (C): N 125.599 125.599 125.187 0.412 RESID 16 (C): HA 4.658 4.658 5.069 -0.411 RESID 16 (C): C 172.669 172.669 174.544 -1.875 RESID 16 (C): CA 58.083 58.083 57.190 0.893 RESID 16 (C): CB 26.793 26.793 27.582 -0.789 RESID 16 (C): H 9.244 9.244 8.898 0.346 RESID 17 (L): N 125.275 125.275 127.921 -2.646 RESID 17 (L): HA 4.617 4.617 4.551 0.066 RESID 17 (L): C 176.005 176.005 176.209 -0.204 RESID 17 (L): CA 55.286 55.286 53.875 1.411 RESID 17 (L): CB 44.001 44.001 42.624 1.377 RESID 17 (L): H 8.764 8.764 8.576 0.188 RESID 18 (E): N 121.631 121.631 123.995 -2.364 RESID 18 (E): HA 4.803 4.803 4.774 0.029 RESID 18 (E): C 175.370 175.370 176.384 -1.014 RESID 18 (E): CA 54.904 54.904 54.562 0.342 RESID 18 (E): CB 31.355 31.355 31.139 0.216 RESID 18 (E): H 8.258 8.258 8.716 -0.458 RESID 19 (K): N 125.465 125.465 125.841 -0.376 RESID 19 (K): HA 3.084 3.084 4.010 -0.926 RESID 19 (K): C 176.678 176.678 176.622 0.056 RESID 19 (K): CA 58.801 58.801 56.088 2.713 RESID 19 (K): CB 32.349 32.349 31.994 0.354 RESID 19 (K): H 8.251 8.251 8.404 -0.153 RESID 20 (G): N 113.155 113.155 115.927 -2.772 RESID 20 (G): CA 44.092 44.092 44.450 -0.358 RESID 20 (G): H 7.052 7.052 8.770 -1.718 RESID 21 (P): HA 4.239 4.239 4.296 -0.057 RESID 21 (P): C 177.124 177.124 176.632 0.492 RESID 21 (P): CA 64.310 64.310 64.557 -0.247 RESID 21 (P): CB 31.468 31.468 31.934 -0.466 RESID 22 (N): N 115.282 115.282 113.206 2.076 RESID 22 (N): HA 4.989 4.989 4.679 0.310 RESID 22 (N): C 174.953 174.953 173.473 1.480 RESID 22 (N): CA 51.127 51.127 52.504 -1.377 RESID 22 (N): CB 38.526 38.526 39.653 -1.127 RESID 22 (N): H 8.482 8.482 8.104 0.378 RESID 23 (G): N 107.435 107.435 107.053 0.382 RESID 23 (G): C 174.591 174.591 171.864 2.727 RESID 23 (G): CA 44.540 44.540 45.186 -0.646 RESID 23 (G): H 7.516 7.516 7.669 -0.153 RESID 24 (Y): N 127.462 127.462 121.275 6.187 RESID 24 (Y): HA 4.442 4.442 5.093 -0.651 RESID 24 (Y): C 176.712 176.712 175.884 0.828 RESID 24 (Y): CA 60.976 60.976 57.202 3.774 RESID 24 (Y): CB 39.912 39.912 40.553 -0.641 RESID 24 (Y): H 11.731 11.731 8.295 3.436 RESID 25 (G): N 109.114 109.114 105.828 3.286 RESID 25 (G): C 173.539 173.539 172.882 0.657 RESID 25 (G): CA 46.093 46.093 45.519 0.574 RESID 25 (G): H 10.256 10.256 8.113 2.143 RESID 26 (F): N 113.233 113.233 115.322 -2.089 RESID 26 (F): HA 5.691 5.691 5.734 -0.043 RESID 26 (F): C 171.291 171.291 173.968 -2.677 RESID 26 (F): CA 54.734 54.734 54.510 0.224 RESID 26 (F): CB 41.542 41.542 41.782 -0.240 RESID 26 (F): H 7.910 7.910 7.263 0.647 RESID 27 (H): N 119.266 119.266 120.479 -1.213 RESID 27 (H): HA 5.985 5.985 4.939 1.046 RESID 27 (H): C 174.083 174.083 173.817 0.266 RESID 27 (H): CA 54.753 54.753 55.524 -0.771 RESID 27 (H): CB 31.881 31.881 31.728 0.153 RESID 27 (H): H 8.706 8.706 9.132 -0.426 RESID 28 (L): N 128.190 128.190 128.542 -0.352 RESID 28 (L): HA 5.206 5.206 5.036 0.170 RESID 28 (L): C 175.334 175.334 175.836 -0.502 RESID 28 (L): CA 53.171 53.171 53.015 0.156 RESID 28 (L): CB 46.017 46.017 43.194 2.823 RESID 28 (L): H 9.327 9.327 8.826 0.501 RESID 29 (H): N 127.677 127.677 122.122 5.555 RESID 29 (H): HA 5.853 5.853 5.062 0.791 RESID 29 (H): C 172.923 172.923 173.692 -0.769 RESID 29 (H): CA 54.771 54.771 53.915 0.856 RESID 29 (H): CB 33.458 33.458 32.422 1.036 RESID 29 (H): H 10.290 10.290 8.953 1.337 RESID 30 (G): N 113.160 113.160 109.292 3.868 RESID 30 (G): C 171.943 171.943 173.164 -1.221 RESID 30 (G): CA 44.571 44.571 44.648 -0.077 RESID 30 (G): H 8.139 8.139 8.103 0.036 RESID 31 (E): N 120.770 120.770 121.870 -1.100 RESID 31 (E): HA 4.439 4.439 4.391 0.048 RESID 31 (E): C 175.805 175.805 176.621 -0.816 RESID 31 (E): CA 54.473 54.473 55.259 -0.786 RESID 31 (E): CB 32.363 32.363 30.636 1.727 RESID 31 (E): H 9.123 9.123 8.066 1.057 RESID 32 (K): N 124.597 124.597 122.154 2.443 RESID 32 (K): HA 4.025 4.025 4.033 -0.008 RESID 32 (K): C 177.819 177.819 176.424 1.395 RESID 32 (K): CA 58.269 58.269 57.241 1.028 RESID 32 (K): CB 31.874 31.874 31.342 0.532 RESID 32 (K): H 8.534 8.534 8.666 -0.132 RESID 33 (G): N 112.481 112.481 111.348 1.133 RESID 33 (G): C 173.451 173.451 173.368 0.083 RESID 33 (G): CA 45.072 45.072 45.898 -0.826 RESID 33 (G): H 8.855 8.855 7.908 0.947 RESID 34 (K): N 119.731 119.731 120.526 -0.795 RESID 34 (K): HA 4.642 4.642 4.713 -0.071 RESID 34 (K): C 176.186 176.186 176.064 0.122 RESID 34 (K): CA 54.265 54.265 56.188 -1.923 RESID 34 (K): CB 34.866 34.866 33.775 1.091 RESID 34 (K): H 7.743 7.743 8.441 -0.698 RESID 35 (L): N 125.255 125.255 120.601 4.654 RESID 35 (L): HA 4.389 4.389 4.525 -0.136 RESID 35 (L): C 177.491 177.491 177.085 0.406 RESID 35 (L): CA 55.200 55.200 54.757 0.443 RESID 35 (L): CB 42.022 42.022 42.351 -0.329 RESID 35 (L): H 8.756 8.756 7.940 0.816 RESID 36 (G): N 112.190 112.190 110.712 1.478 RESID 36 (G): C 172.397 172.397 173.079 -0.682 RESID 36 (G): CA 44.812 44.812 45.142 -0.330 RESID 36 (G): H 8.558 8.558 8.310 0.248 RESID 37 (Q): N 120.566 120.566 119.479 1.087 RESID 37 (Q): HA 4.956 4.956 5.211 -0.255 RESID 37 (Q): C 174.373 174.373 173.876 0.497 RESID 37 (Q): CA 53.004 53.004 53.292 -0.288 RESID 37 (Q): CB 29.827 29.827 28.765 1.062 RESID 37 (Q): H 8.523 8.523 7.574 0.949 RESID 38 (Y): N 119.458 119.458 122.370 -2.912 RESID 38 (Y): HA 5.312 5.312 5.000 0.312 RESID 38 (Y): C 175.697 175.697 174.465 1.232 RESID 38 (Y): CA 55.754 55.754 56.347 -0.593 RESID 38 (Y): CB 42.509 42.509 42.640 -0.131 RESID 38 (Y): H 9.178 9.178 8.649 0.529 RESID 39 (I): N 121.489 121.489 121.578 -0.089 RESID 39 (I): HA 4.543 4.543 4.720 -0.177 RESID 39 (I): C 175.660 175.660 176.169 -0.509 RESID 39 (I): CA 58.638 58.638 61.069 -2.431 RESID 39 (I): CB 34.914 34.914 37.133 -2.219 RESID 39 (I): H 9.377 9.377 8.739 0.637 RESID 40 (R): N 129.668 129.668 127.546 2.122 RESID 40 (R): HA 4.315 4.315 4.618 -0.303 RESID 40 (R): C 175.098 175.098 175.634 -0.536 RESID 40 (R): CA 56.915 56.915 56.768 0.147 RESID 40 (R): CB 31.459 31.459 32.316 -0.857 RESID 40 (R): H 9.198 9.198 9.235 -0.037 RESID 41 (L): N 116.188 116.188 120.597 -4.409 RESID 41 (L): HA 4.361 4.361 4.660 -0.299 RESID 41 (L): C 174.101 174.101 174.627 -0.526 RESID 41 (L): CA 54.728 54.728 54.376 0.352 RESID 41 (L): CB 45.040 45.040 45.783 -0.743 RESID 41 (L): H 7.256 7.256 7.784 -0.528 RESID 42 (V): N 126.199 126.199 123.392 2.807 RESID 42 (V): HA 4.285 4.285 4.464 -0.179 RESID 42 (V): C 175.715 175.715 175.315 0.400 RESID 42 (V): CA 61.802 61.802 60.853 0.949 RESID 42 (V): CB 32.891 32.891 33.487 -0.597 RESID 42 (V): H 8.833 8.833 8.495 0.338 RESID 43 (E): N 128.308 128.308 128.616 -0.308 RESID 43 (E): HA 4.284 4.284 4.524 -0.240 RESID 43 (E): CA 54.706 54.706 54.158 0.548 RESID 43 (E): CB 27.816 27.816 31.505 -3.689 RESID 43 (E): H 9.018 9.018 8.797 0.221 RESID 44 (P): HA 4.528 4.528 4.350 0.178 RESID 44 (P): C 178.398 178.398 176.743 1.655 RESID 44 (P): CA 63.266 63.266 63.919 -0.652 RESID 44 (P): CB 31.431 31.431 32.003 -0.572 RESID 45 (G): N 113.447 113.447 105.539 7.908 RESID 45 (G): C 173.648 173.648 174.461 -0.813 RESID 45 (G): CA 45.561 45.561 44.366 1.195 RESID 45 (G): H 9.467 9.467 7.836 1.631 RESID 46 (S): N 114.357 114.357 117.480 -3.123 RESID 46 (S): HA 4.713 4.713 4.955 -0.242 RESID 46 (S): CA 57.146 57.146 56.159 0.987 RESID 46 (S): CB 64.398 64.398 64.009 0.389 RESID 46 (S): H 7.522 7.522 7.689 -0.167 RESID 47 (P): HA 4.340 4.340 4.737 -0.397 RESID 47 (P): C 180.066 180.066 177.370 2.696 RESID 47 (P): CA 65.846 65.846 63.967 1.879 RESID 47 (P): CB 32.881 32.881 32.337 0.544 RESID 48 (A): N 117.519 117.519 122.469 -4.950 RESID 48 (A): HA 3.814 3.814 4.017 -0.203 RESID 48 (A): C 177.106 177.106 179.237 -2.131 RESID 48 (A): CA 55.153 55.153 55.574 -0.421 RESID 48 (A): CB 20.146 20.146 18.364 1.782 RESID 48 (A): H 8.291 8.291 7.892 0.399 RESID 49 (E): N 120.456 120.456 116.781 3.675 RESID 49 (E): HA 3.869 3.869 4.265 -0.396 RESID 49 (E): C 181.226 181.226 178.680 2.546 RESID 49 (E): CA 59.224 59.224 58.711 0.513 RESID 49 (E): CB 29.760 29.760 28.777 0.983 RESID 49 (E): H 8.094 8.094 7.947 0.147 RESID 50 (K): N 121.041 121.041 118.722 2.319 RESID 50 (K): HA 3.967 3.967 4.171 -0.204 RESID 50 (K): C 177.623 177.623 178.003 -0.380 RESID 50 (K): CA 58.783 58.783 58.289 0.494 RESID 50 (K): CB 31.847 31.847 32.064 -0.217 RESID 50 (K): H 8.357 8.357 8.102 0.255 RESID 51 (A): N 117.268 117.268 118.973 -1.705 RESID 51 (A): HA 4.337 4.337 4.185 0.152 RESID 51 (A): C 177.655 177.655 177.336 0.319 RESID 51 (A): CA 52.161 52.161 53.504 -1.343 RESID 51 (A): CB 20.729 20.729 19.517 1.212 RESID 51 (A): H 7.724 7.724 7.965 -0.241 RESID 52 (G): N 103.239 103.239 104.291 -1.052 RESID 52 (G): C 174.931 174.931 173.415 1.516 RESID 52 (G): CA 45.068 45.068 44.735 0.333 RESID 52 (G): H 7.552 7.552 7.548 0.004 RESID 53 (L): N 120.997 120.997 122.707 -1.710 RESID 53 (L): HA 3.876 3.876 4.297 -0.421 RESID 53 (L): C 174.899 174.899 174.807 0.092 RESID 53 (L): CA 55.206 55.206 55.320 -0.114 RESID 53 (L): CB 43.550 43.550 42.679 0.871 RESID 53 (L): H 7.403 7.403 7.663 -0.260 RESID 54 (L): N 122.996 122.996 126.432 -3.436 RESID 54 (L): HA 4.542 4.542 4.661 -0.119 RESID 54 (L): C 176.168 176.168 176.202 -0.034 RESID 54 (L): CA 52.995 52.995 53.021 -0.026 RESID 54 (L): CB 45.607 45.607 44.593 1.014 RESID 54 (L): H 8.535 8.535 8.910 -0.375 RESID 55 (A): N 122.344 122.344 123.236 -0.892 RESID 55 (A): HA 3.805 3.805 4.284 -0.479 RESID 55 (A): C 179.341 179.341 177.406 1.935 RESID 55 (A): CA 53.015 53.015 52.587 0.428 RESID 55 (A): CB 17.146 17.146 17.610 -0.464 RESID 55 (A): H 8.555 8.555 8.490 0.065 RESID 56 (G): N 112.777 112.777 112.020 0.757 RESID 56 (G): C 174.482 174.482 174.618 -0.136 RESID 56 (G): CA 44.184 44.184 45.051 -0.867 RESID 56 (G): H 9.495 9.495 8.110 1.385 RESID 57 (D): N 122.340 122.340 122.390 -0.050 RESID 57 (D): HA 4.575 4.575 4.607 -0.032 RESID 57 (D): C 174.582 174.582 174.748 -0.166 RESID 57 (D): CA 55.324 55.324 56.115 -0.791 RESID 57 (D): CB 41.985 41.985 41.909 0.076 RESID 57 (D): H 7.976 7.976 7.686 0.290 RESID 58 (R): N 121.851 121.851 121.778 0.073 RESID 58 (R): HA 4.275 4.275 4.569 -0.294 RESID 58 (R): C 175.555 175.555 174.698 0.857 RESID 58 (R): CA 54.714 54.714 55.183 -0.469 RESID 58 (R): CB 32.425 32.425 32.386 0.039 RESID 58 (R): H 8.610 8.610 8.701 -0.091 RESID 59 (L): N 126.363 126.363 128.219 -1.856 RESID 59 (L): HA 4.106 4.106 4.603 -0.497 RESID 59 (L): C 174.627 174.627 175.300 -0.673 RESID 59 (L): CA 55.236 55.236 54.973 0.263 RESID 59 (L): CB 43.028 43.028 42.938 0.090 RESID 59 (L): H 8.143 8.143 8.184 -0.041 RESID 60 (V): N 124.045 124.045 124.649 -0.604 RESID 60 (V): HA 3.983 3.983 4.159 -0.176 RESID 60 (V): CA 63.831 63.831 64.040 -0.209 RESID 60 (V): CB 33.328 33.328 33.220 0.108 RESID 60 (V): H 8.830 8.830 9.099 -0.269 RESID 61 (E): N 112.667 112.667 117.041 -4.374 RESID 61 (E): HA 5.247 5.247 5.042 0.205 RESID 61 (E): C 175.760 175.760 174.715 1.045 RESID 61 (E): CA 54.229 54.229 54.544 -0.315 RESID 61 (E): CB 34.470 34.470 33.180 1.290 RESID 61 (E): H 7.392 7.392 7.575 -0.183 RESID 62 (V): N 118.225 118.225 121.670 -3.445 RESID 62 (V): HA 4.371 4.371 4.886 -0.515 RESID 62 (V): C 175.624 175.624 175.935 -0.311 RESID 62 (V): CA 60.751 60.751 61.004 -0.253 RESID 62 (V): CB 33.419 33.419 33.489 -0.070 RESID 62 (V): H 8.380 8.380 8.290 0.090 RESID 63 (N): N 129.457 129.457 126.164 3.293 RESID 63 (N): HA 4.239 4.239 4.355 -0.116 RESID 63 (N): C 175.094 175.094 175.363 -0.269 RESID 63 (N): CA 53.686 53.686 54.604 -0.918 RESID 63 (N): CB 36.478 36.478 37.467 -0.989 RESID 63 (N): H 9.930 9.930 8.998 0.932 RESID 64 (G): N 103.246 103.246 103.649 -0.403 RESID 64 (G): C 173.319 173.319 173.469 -0.150 RESID 64 (G): CA 45.111 45.111 44.990 0.120 RESID 64 (G): H 9.290 9.290 9.193 0.097 RESID 65 (E): N 119.126 119.126 120.532 -1.406 RESID 65 (E): HA 4.544 4.544 4.524 0.020 RESID 65 (E): C 175.098 175.098 174.974 0.124 RESID 65 (E): CA 53.736 53.736 54.122 -0.386 RESID 65 (E): CB 30.595 30.595 31.551 -0.956 RESID 65 (E): H 7.565 7.565 7.524 0.041 RESID 66 (N): N 123.554 123.554 123.242 0.312 RESID 66 (N): HA 4.731 4.731 4.647 0.084 RESID 66 (N): C 176.386 176.386 175.808 0.578 RESID 66 (N): CA 55.267 55.267 54.201 1.066 RESID 66 (N): CB 39.512 39.512 38.794 0.718 RESID 66 (N): H 8.960 8.960 8.894 0.066 RESID 67 (V): N 117.681 117.681 120.667 -2.986 RESID 67 (V): HA 4.567 4.567 4.536 0.031 RESID 67 (V): C 177.518 177.518 177.118 0.400 RESID 67 (V): CA 59.860 59.860 61.888 -2.028 RESID 67 (V): CB 31.309 31.309 32.392 -1.083 RESID 67 (V): H 8.240 8.240 8.558 -0.318 RESID 68 (E): N 122.692 122.692 123.325 -0.633 RESID 68 (E): HA 3.924 3.924 3.944 -0.020 RESID 68 (E): C 177.582 177.582 177.486 0.096 RESID 68 (E): CA 60.042 60.042 60.312 -0.270 RESID 68 (E): CB 30.867 30.867 29.211 1.656 RESID 68 (E): H 8.579 8.579 7.579 1.000 RESID 69 (K): N 114.612 114.612 114.720 -0.108 RESID 69 (K): HA 4.518 4.518 4.259 0.259 RESID 69 (K): C 176.553 176.553 175.630 0.923 RESID 69 (K): CA 54.763 54.763 56.113 -1.350 RESID 69 (K): CB 31.805 31.805 31.850 -0.045 RESID 69 (K): H 8.743 8.743 8.262 0.481 RESID 70 (E): N 119.969 119.969 118.976 0.993 RESID 70 (E): HA 4.366 4.366 4.437 -0.071 RESID 70 (E): C 176.404 176.404 176.241 0.163 RESID 70 (E): CA 56.249 56.249 55.169 1.080 RESID 70 (E): CB 31.382 31.382 30.638 0.744 RESID 70 (E): H 6.975 6.975 7.501 -0.526 RESID 71 (T): N 110.273 110.273 110.623 -0.350 RESID 71 (T): HA 4.282 4.282 4.760 -0.478 RESID 71 (T): C 174.855 174.855 176.284 -1.429 RESID 71 (T): CA 60.333 60.333 62.333 -2.000 RESID 71 (T): CB 71.349 71.349 70.579 0.770 RESID 71 (T): H 8.671 8.671 8.236 0.435 RESID 72 (H): N 119.968 119.968 123.686 -3.718 RESID 72 (H): HA 3.553 3.553 4.076 -0.523 RESID 72 (H): C 176.331 176.331 176.893 -0.562 RESID 72 (H): CA 60.813 60.813 61.293 -0.480 RESID 72 (H): CB 28.810 28.810 29.981 -1.171 RESID 72 (H): H 8.816 8.816 8.850 -0.034 RESID 73 (Q): N 114.321 114.321 117.915 -3.594 RESID 73 (Q): HA 3.821 3.821 3.827 -0.006 RESID 73 (Q): C 179.103 179.103 178.298 0.805 RESID 73 (Q): CA 58.770 58.770 59.001 -0.231 RESID 73 (Q): CB 27.836 27.836 27.919 -0.083 RESID 73 (Q): H 8.626 8.626 8.689 -0.063 RESID 74 (Q): N 120.108 120.108 119.168 0.940 RESID 74 (Q): HA 3.899 3.899 4.053 -0.154 RESID 74 (Q): C 179.352 179.352 178.656 0.696 RESID 74 (Q): CA 58.766 58.766 58.454 0.312 RESID 74 (Q): CB 28.701 28.701 28.529 0.172 RESID 74 (Q): H 7.695 7.695 7.832 -0.137 RESID 75 (V): N 121.568 121.568 120.393 1.175 RESID 75 (V): HA 3.282 3.282 3.595 -0.313 RESID 75 (V): C 177.727 177.727 178.194 -0.467 RESID 75 (V): CA 67.876 67.876 66.442 1.434 RESID 75 (V): CB 30.827 30.827 31.456 -0.628 RESID 75 (V): H 8.219 8.219 8.446 -0.227 RESID 76 (V): N 119.965 119.965 119.204 0.761 RESID 76 (V): HA 3.118 3.118 3.565 -0.447 RESID 76 (V): C 178.072 178.072 178.254 -0.182 RESID 76 (V): CA 67.384 67.384 66.317 1.067 RESID 76 (V): CB 31.370 31.370 30.748 0.622 RESID 76 (V): H 8.412 8.412 7.760 0.652 RESID 77 (S): N 113.752 113.752 115.808 -2.056 RESID 77 (S): HA 3.993 3.993 4.118 -0.125 RESID 77 (S): C 177.038 177.038 176.663 0.375 RESID 77 (S): CA 62.262 62.262 62.024 0.238 RESID 77 (S): CB 62.275 62.275 62.873 -0.598 RESID 77 (S): H 8.079 8.079 7.998 0.081 RESID 78 (R): N 120.883 120.883 121.097 -0.214 RESID 78 (R): HA 3.965 3.965 4.001 -0.036 RESID 78 (R): C 179.352 179.352 178.614 0.738 RESID 78 (R): CA 59.252 59.252 59.453 -0.201 RESID 78 (R): CB 30.790 30.790 30.137 0.653 RESID 78 (R): H 7.671 7.671 8.126 -0.455 RESID 79 (I): N 118.977 118.977 118.781 0.196 RESID 79 (I): HA 3.470 3.470 3.771 -0.301 RESID 79 (I): C 178.670 178.670 177.840 0.830 RESID 79 (I): CA 65.299 65.299 64.462 0.837 RESID 79 (I): CB 37.464 37.464 37.485 -0.021 RESID 79 (I): H 7.947 7.947 7.364 0.583 RESID 80 (R): N 119.197 119.197 119.104 0.093 RESID 80 (R): HA 4.078 4.078 4.208 -0.130 RESID 80 (R): C 177.587 177.587 178.266 -0.679 RESID 80 (R): CA 59.267 59.267 58.000 1.267 RESID 80 (R): CB 29.871 29.871 29.137 0.734 RESID 80 (R): H 8.626 8.626 7.955 0.671 RESID 81 (A): N 119.014 119.014 120.260 -1.246 RESID 81 (A): HA 4.065 4.065 4.244 -0.179 RESID 81 (A): C 177.945 177.945 177.558 0.387 RESID 81 (A): CA 53.214 53.214 52.929 0.285 RESID 81 (A): CB 18.517 18.517 18.765 -0.248 RESID 81 (A): H 7.569 7.569 7.543 0.026 RESID 82 (A): N 120.835 120.835 120.850 -0.015 RESID 82 (A): HA 4.273 4.273 4.232 0.041 RESID 82 (A): C 177.427 177.427 178.062 -0.635 RESID 82 (A): CA 51.901 51.901 52.229 -0.328 RESID 82 (A): CB 18.111 18.111 19.748 -1.637 RESID 82 (A): H 7.115 7.115 7.332 -0.217 RESID 83 (L): N 121.263 121.263 123.906 -2.643 RESID 83 (L): HA 4.057 4.057 4.026 0.031 RESID 83 (L): C 177.409 177.409 178.666 -1.257 RESID 83 (L): CA 56.741 56.741 57.957 -1.216 RESID 83 (L): CB 40.740 40.740 42.176 -1.436 RESID 83 (L): H 8.294 8.294 8.960 -0.666 RESID 84 (N): N 115.770 115.770 116.607 -0.837 RESID 84 (N): HA 4.553 4.553 4.835 -0.282 RESID 84 (N): C 173.694 173.694 174.155 -0.461 RESID 84 (N): CA 54.743 54.743 54.038 0.705 RESID 84 (N): CB 39.481 39.481 40.140 -0.659 RESID 84 (N): H 8.640 8.640 8.248 0.392 RESID 85 (A): N 124.521 124.521 122.642 1.879 RESID 85 (A): HA 5.087 5.087 5.161 -0.074 RESID 85 (A): C 175.479 175.479 175.981 -0.502 RESID 85 (A): CA 52.153 52.153 50.724 1.429 RESID 85 (A): CB 21.567 21.567 21.152 0.415 RESID 85 (A): H 7.873 7.873 7.828 0.045 RESID 86 (V): N 116.035 116.035 122.074 -6.039 RESID 86 (V): HA 4.598 4.598 4.450 0.148 RESID 86 (V): C 171.617 171.617 173.716 -2.099 RESID 86 (V): CA 60.246 60.246 59.832 0.414 RESID 86 (V): CB 34.936 34.936 35.595 -0.659 RESID 86 (V): H 8.375 8.375 8.347 0.028 RESID 87 (R): N 125.113 125.113 127.744 -2.631 RESID 87 (R): HA 5.124 5.124 4.493 0.631 RESID 87 (R): C 175.443 175.443 174.963 0.480 RESID 87 (R): CA 53.954 53.954 55.741 -1.787 RESID 87 (R): CB 31.368 31.368 30.555 0.813 RESID 87 (R): H 8.364 8.364 8.635 -0.271 RESID 88 (L): N 125.068 125.068 126.172 -1.104 RESID 88 (L): HA 5.019 5.019 4.693 0.326 RESID 88 (L): C 173.992 173.992 175.235 -1.243 RESID 88 (L): CA 52.189 52.189 53.102 -0.914 RESID 88 (L): CB 43.415 43.415 42.135 1.280 RESID 88 (L): H 9.182 9.182 8.986 0.196 RESID 89 (L): N 127.397 127.397 128.201 -0.804 RESID 89 (L): HA 5.227 5.227 4.635 0.592 RESID 89 (L): C 175.769 175.769 175.043 0.726 RESID 89 (L): CA 53.724 53.724 53.364 0.360 RESID 89 (L): CB 42.546 42.546 42.912 -0.366 RESID 89 (L): H 8.591 8.591 8.069 0.522 RESID 90 (V): N 120.166 120.166 120.500 -0.334 RESID 90 (V): HA 5.445 5.445 5.394 0.051 RESID 90 (V): C 174.200 174.200 173.993 0.207 RESID 90 (V): CA 58.126 58.126 59.170 -1.044 RESID 90 (V): CB 36.971 36.971 35.300 1.671 RESID 90 (V): H 9.062 9.062 7.756 1.306 RESID 91 (V): N 111.939 111.939 120.647 -8.708 RESID 91 (V): HA 4.794 4.794 4.528 0.266 RESID 91 (V): C 174.210 174.210 173.849 0.361 RESID 91 (V): CA 59.026 59.026 59.351 -0.325 RESID 91 (V): CB 35.509 35.509 35.710 -0.201 RESID 91 (V): H 8.121 8.121 8.420 -0.299 RESID 92 (D): N 126.604 126.604 127.830 -1.226 RESID 92 (D): HA 4.994 4.994 4.715 0.279 RESID 92 (D): CA 53.200 53.200 54.469 -1.269 RESID 92 (D): CB 39.975 39.975 40.584 -0.609 RESID 92 (D): H 7.857 7.857 8.712 -0.855 RESID 93 (P): HA 4.437 4.437 4.222 0.215 RESID 93 (P): C 179.468 179.468 178.386 1.082 RESID 93 (P): CA 66.369 66.369 65.427 0.942 RESID 93 (P): CB 32.372 32.372 32.028 0.344 RESID 94 (E): N 119.397 119.397 116.815 2.582 RESID 94 (E): HA 4.079 4.079 4.099 -0.020 RESID 94 (E): C 179.450 179.450 178.754 0.696 RESID 94 (E): CA 59.302 59.302 59.196 0.106 RESID 94 (E): CB 28.833 28.833 28.585 0.248 RESID 94 (E): H 8.185 8.185 8.525 -0.340 RESID 95 (T): N 120.938 120.938 115.233 5.705 RESID 95 (T): HA 3.761 3.761 4.077 -0.316 RESID 95 (T): C 175.931 175.931 175.948 -0.017 RESID 95 (T): CA 65.877 65.877 66.157 -0.280 RESID 95 (T): CB 67.036 67.036 68.184 -1.148 RESID 95 (T): H 8.387 8.387 7.388 0.999 RESID 96 (D): N 120.544 120.544 121.468 -0.924 RESID 96 (D): HA 4.262 4.262 4.306 -0.044 RESID 96 (D): C 178.452 178.452 177.714 0.738 RESID 96 (D): CA 56.244 56.244 57.653 -1.409 RESID 96 (D): CB 41.033 41.033 40.959 0.074 RESID 96 (D): H 8.462 8.462 8.505 -0.043 RESID 97 (E): N 117.133 117.133 118.854 -1.721 RESID 97 (E): HA 3.894 3.894 3.957 -0.063 RESID 97 (E): C 178.833 178.833 178.694 0.139 RESID 97 (E): CA 59.252 59.252 59.272 -0.020 RESID 97 (E): CB 29.283 29.283 29.613 -0.330 RESID 97 (E): H 7.725 7.725 7.751 -0.026 RESID 98 (Q): N 118.645 118.645 119.056 -0.411 RESID 98 (Q): HA 4.017 4.017 4.132 -0.115 RESID 98 (Q): C 178.799 178.799 178.447 0.352 RESID 98 (Q): CA 58.287 58.287 58.419 -0.132 RESID 98 (Q): CB 27.844 27.844 28.723 -0.879 RESID 98 (Q): H 7.770 7.770 7.570 0.200 RESID 99 (L): N 119.110 119.110 119.627 -0.517 RESID 99 (L): HA 3.957 3.957 3.934 0.023 RESID 99 (L): C 179.667 179.667 178.824 0.843 RESID 99 (L): CA 57.792 57.792 57.783 0.009 RESID 99 (L): CB 39.926 39.926 41.549 -1.623 RESID 99 (L): H 8.608 8.608 8.203 0.405 RESID 100 (Q): N 118.449 118.449 117.329 1.120 RESID 100 (Q): HA 4.035 4.035 3.991 0.043 RESID 100 (Q): C 179.787 179.787 177.855 1.932 RESID 100 (Q): CA 58.304 58.304 58.704 -0.400 RESID 100 (Q): CB 27.761 27.761 28.244 -0.483 RESID 100 (Q): H 8.234 8.234 8.571 -0.337 RESID 101 (K): N 120.180 120.180 118.443 1.737 RESID 101 (K): HA 3.977 3.977 4.132 -0.155 RESID 101 (K): C 178.543 178.543 178.371 0.172 RESID 101 (K): CA 58.785 58.785 57.945 0.840 RESID 101 (K): CB 31.883 31.883 31.990 -0.107 RESID 101 (K): H 7.828 7.828 7.545 0.283 RESID 102 (L): N 117.630 117.630 117.440 0.190 RESID 102 (L): HA 4.200 4.200 4.286 -0.086 RESID 102 (L): C 177.569 177.569 178.906 -1.337 RESID 102 (L): CA 55.217 55.217 56.283 -1.066 RESID 102 (L): CB 43.026 43.026 42.334 0.692 RESID 102 (L): H 7.566 7.566 7.141 0.425 RESID 103 (G): N 108.792 108.792 105.791 3.001 RESID 103 (G): C 174.645 174.645 173.321 1.324 RESID 103 (G): CA 45.653 45.653 46.468 -0.815 RESID 103 (G): H 7.876 7.876 8.762 -0.886 RESID 104 (V): N 120.385 120.385 122.848 -2.463 RESID 104 (V): HA 3.886 3.886 4.382 -0.496 RESID 104 (V): C 175.370 175.370 176.552 -1.182 RESID 104 (V): CA 61.915 61.915 61.565 0.350 RESID 104 (V): CB 32.873 32.873 32.709 0.164 RESID 104 (V): H 7.764 7.764 7.685 0.079 RESID 105 (Q): N 124.948 124.948 124.253 0.695 RESID 105 (Q): HA 4.176 4.176 3.980 0.196 RESID 105 (Q): CA 55.699 55.699 58.956 -3.257 RESID 105 (Q): CB 28.826 28.826 26.834 1.992 RESID 105 (Q): H 8.291 8.291 9.159 -0.868 RESID 106 (V): HA 3.509 3.509 3.809 -0.300 RESID 106 (V): CA 64.391 64.391 64.597 -0.206 RESID 106 (V): CB 30.336 30.336 31.236 -0.900 RESID 106 (V): H 8.579 8.579 8.337 0.242 RESID 108 (E): HA 3.638 3.638 4.305 -0.667 RESID 108 (E): CA 59.799 59.799 57.484 2.315 RESID 108 (E): CB 29.305 29.305 30.224 -0.919 RESID 108 (E): H 8.603 8.603 8.018 0.585 RESID 110 (L): HA 4.090 4.090 4.273 -0.183 RESID 110 (L): C 177.927 177.927 178.863 -0.936 RESID 110 (L): CA 56.263 56.263 57.687 -1.424 RESID 110 (L): CB 41.992 41.992 41.500 0.492 RESID 111 (L): N 116.789 116.789 118.408 -1.619 RESID 111 (L): HA 4.130 4.130 4.161 -0.031 RESID 111 (L): C 177.641 177.641 177.508 0.133 RESID 111 (L): CA 55.736 55.736 56.726 -0.990 RESID 111 (L): CB 41.020 41.020 41.944 -0.924 RESID 111 (L): H 7.857 7.857 7.724 0.133 RESID 112 (R): N 119.089 119.089 116.491 2.598 RESID 112 (R): HA 4.211 4.211 4.536 -0.325 RESID 112 (R): C 176.289 176.289 174.893 1.396 RESID 112 (R): CA 55.717 55.717 54.160 1.557 RESID 112 (R): CB 30.340 30.340 28.738 1.602 RESID 112 (R): H 7.568 7.568 7.441 0.127 RESID 113 (A): N 123.800 123.800 123.230 0.570 RESID 113 (A): HA 4.187 4.187 4.561 -0.374 RESID 113 (A): C 177.826 177.826 176.997 0.829 RESID 113 (A): CA 52.678 52.678 51.427 1.251 RESID 113 (A): CB 18.661 18.661 20.249 -1.588 RESID 113 (A): H 7.999 7.999 7.542 0.457 RESID 114 (Q): N 118.539 118.539 120.816 -2.277 RESID 114 (Q): HA 4.204 4.204 4.322 -0.118 RESID 114 (Q): C 175.858 175.858 175.605 0.253 RESID 114 (Q): CA 55.594 55.594 55.658 -0.064 RESID 114 (Q): CB 28.815 28.815 29.259 -0.444 RESID 114 (Q): H 8.175 8.175 8.339 -0.164 RESID 115 (E): N 121.621 121.621 118.663 2.958 RESID 115 (E): HA 4.179 4.179 4.158 0.021 RESID 115 (E): C 175.680 175.680 174.599 1.081 RESID 115 (E): CA 55.746 55.746 56.372 -0.626 RESID 115 (E): CB 30.081 30.081 29.779 0.301 RESID 115 (E): H 8.218 8.218 8.307 -0.089 RESID 116 (A): N 126.459 126.459 128.222 -1.763 RESID 116 (A): HA 4.502 4.502 4.692 -0.190 RESID 116 (A): CA 50.149 50.149 51.379 -1.230 RESID 116 (A): CB 17.669 17.669 20.612 -2.943 RESID 116 (A): H 8.315 8.315 8.237 0.078 RESID 117 (P): HA 4.353 4.353 4.540 -0.187 RESID 117 (P): C 177.623 177.623 177.146 0.477 RESID 117 (P): CA 62.951 62.951 62.595 0.356 RESID 117 (P): CB 31.804 31.804 29.992 1.812 RESID 118 (G): N 109.255 109.255 109.878 -0.623 RESID 118 (G): C 173.915 173.915 174.645 -0.730 RESID 118 (G): CA 45.057 45.057 45.248 -0.191 RESID 118 (G): H 8.468 8.468 8.308 0.160 RESID 119 (Q): N 120.016 120.016 119.866 0.150 RESID 119 (Q): HA 4.264 4.264 3.906 0.358 RESID 119 (Q): C 174.735 174.735 174.386 0.349 RESID 119 (Q): CA 55.213 55.213 56.184 -0.971 RESID 119 (Q): CB 29.309 29.309 27.429 1.880 RESID 119 (Q): H 8.132 8.132 8.539 -0.407 N HA C CA CB H RESID 6 (D): 7.287 -0.190 ----- 0.362 -1.218 0.149 RESID 7 (P): ----- -0.326 -0.226 0.898 -1.237 ----- RESID 8 (F): -3.570 0.056 1.057 -1.115 -0.418 -0.650 RESID 9 (T): -8.827 -0.002 -1.682 0.201 -0.966 -0.029 RESID 10 (M): 1.351 0.295 ----- -4.791 ----- -0.870 RESID 11 (L): ----- 0.757 ----- -1.581 4.044 ----- RESID 12 (P): ----- 0.310 -2.768 -0.611 -0.217 ----- RESID 13 (R): -5.533 -0.027 -1.103 -0.133 1.270 -0.017 RESID 14 (L): 0.627 0.398 -0.423 -1.000 -0.256 0.117 RESID 15 (C): 0.169 -0.180 -1.006 0.818 2.552 0.455 RESID 16 (C): 0.412 -0.411 -1.875 0.893 -0.789 0.346 RESID 17 (L): -2.646 0.066 -0.204 1.411 1.377 0.188 RESID 18 (E): -2.364 0.029 -1.014 0.342 0.216 -0.458 RESID 19 (K): -0.376 -0.926 0.056 2.713 0.354 -0.153 RESID 20 (G): -2.772 ----- ----- -0.358 ----- -1.718 RESID 21 (P): ----- -0.057 0.492 -0.247 -0.466 ----- RESID 22 (N): 2.076 0.310 1.480 -1.377 -1.127 0.378 RESID 23 (G): 0.382 ----- 2.727 -0.646 ----- -0.153 RESID 24 (Y): 6.187 -0.651 0.828 3.774 -0.641 3.436 RESID 25 (G): 3.286 ----- 0.657 0.574 ----- 2.143 RESID 26 (F): -2.089 -0.043 -2.677 0.224 -0.240 0.647 RESID 27 (H): -1.213 1.046 0.266 -0.771 0.153 -0.426 RESID 28 (L): -0.352 0.170 -0.502 0.156 2.823 0.501 RESID 29 (H): 5.555 0.791 -0.769 0.856 1.036 1.337 RESID 30 (G): 3.868 ----- -1.221 -0.077 ----- 0.036 RESID 31 (E): -1.100 0.048 -0.816 -0.786 1.727 1.057 RESID 32 (K): 2.443 -0.008 1.395 1.028 0.532 -0.132 RESID 33 (G): 1.133 ----- 0.083 -0.826 ----- 0.947 RESID 34 (K): -0.795 -0.071 0.122 -1.923 1.091 -0.698 RESID 35 (L): 4.654 -0.136 0.406 0.443 -0.329 0.816 RESID 36 (G): 1.478 ----- -0.682 -0.330 ----- 0.248 RESID 37 (Q): 1.087 -0.255 0.497 -0.288 1.062 0.949 RESID 38 (Y): -2.912 0.312 1.232 -0.593 -0.131 0.529 RESID 39 (I): -0.089 -0.177 -0.509 -2.431 -2.219 0.637 RESID 40 (R): 2.122 -0.303 -0.536 0.147 -0.857 -0.037 RESID 41 (L): -4.409 -0.299 -0.526 0.352 -0.743 -0.528 RESID 42 (V): 2.807 -0.179 0.400 0.949 -0.597 0.338 RESID 43 (E): -0.308 -0.240 ----- 0.548 -3.689 0.221 RESID 44 (P): ----- 0.178 1.655 -0.652 -0.572 ----- RESID 45 (G): 7.908 ----- -0.813 1.195 ----- 1.631 RESID 46 (S): -3.123 -0.242 ----- 0.987 0.389 -0.167 RESID 47 (P): ----- -0.397 2.696 1.879 0.544 ----- RESID 48 (A): -4.950 -0.203 -2.131 -0.421 1.782 0.399 RESID 49 (E): 3.675 -0.396 2.546 0.513 0.983 0.147 RESID 50 (K): 2.319 -0.204 -0.380 0.494 -0.217 0.255 RESID 51 (A): -1.705 0.152 0.319 -1.343 1.212 -0.241 RESID 52 (G): -1.052 ----- 1.516 0.333 ----- 0.004 RESID 53 (L): -1.710 -0.421 0.092 -0.114 0.871 -0.260 RESID 54 (L): -3.436 -0.119 -0.034 -0.026 1.014 -0.375 RESID 55 (A): -0.892 -0.479 1.935 0.428 -0.464 0.065 RESID 56 (G): 0.757 ----- -0.136 -0.867 ----- 1.385 RESID 57 (D): -0.050 -0.032 -0.166 -0.791 0.076 0.290 RESID 58 (R): 0.073 -0.294 0.857 -0.469 0.039 -0.091 RESID 59 (L): -1.856 -0.497 -0.673 0.263 0.090 -0.041 RESID 60 (V): -0.604 -0.176 ----- -0.209 0.108 -0.269 RESID 61 (E): -4.374 0.205 1.045 -0.315 1.290 -0.183 RESID 62 (V): -3.445 -0.515 -0.311 -0.253 -0.070 0.090 RESID 63 (N): 3.293 -0.116 -0.269 -0.918 -0.989 0.932 RESID 64 (G): -0.403 ----- -0.150 0.120 ----- 0.097 RESID 65 (E): -1.406 0.020 0.124 -0.386 -0.956 0.041 RESID 66 (N): 0.312 0.084 0.578 1.066 0.718 0.066 RESID 67 (V): -2.986 0.031 0.400 -2.028 -1.083 -0.318 RESID 68 (E): -0.633 -0.020 0.096 -0.270 1.656 1.000 RESID 69 (K): -0.108 0.259 0.923 -1.350 -0.045 0.481 RESID 70 (E): 0.993 -0.071 0.163 1.080 0.744 -0.526 RESID 71 (T): -0.350 -0.478 -1.429 -2.000 0.770 0.435 RESID 72 (H): -3.718 -0.523 -0.562 -0.480 -1.171 -0.034 RESID 73 (Q): -3.594 -0.006 0.805 -0.231 -0.083 -0.063 RESID 74 (Q): 0.940 -0.154 0.696 0.312 0.172 -0.137 RESID 75 (V): 1.175 -0.313 -0.467 1.434 -0.628 -0.227 RESID 76 (V): 0.761 -0.447 -0.182 1.067 0.622 0.652 RESID 77 (S): -2.056 -0.125 0.375 0.238 -0.598 0.081 RESID 78 (R): -0.214 -0.036 0.738 -0.201 0.653 -0.455 RESID 79 (I): 0.196 -0.301 0.830 0.837 -0.021 0.583 RESID 80 (R): 0.093 -0.130 -0.679 1.267 0.734 0.671 RESID 81 (A): -1.246 -0.179 0.387 0.285 -0.248 0.026 RESID 82 (A): -0.015 0.041 -0.635 -0.328 -1.637 -0.217 RESID 83 (L): -2.643 0.031 -1.257 -1.216 -1.436 -0.666 RESID 84 (N): -0.837 -0.282 -0.461 0.705 -0.659 0.392 RESID 85 (A): 1.879 -0.074 -0.502 1.429 0.415 0.045 RESID 86 (V): -6.039 0.148 -2.099 0.414 -0.659 0.028 RESID 87 (R): -2.631 0.631 0.480 -1.787 0.813 -0.271 RESID 88 (L): -1.104 0.326 -1.243 -0.914 1.280 0.196 RESID 89 (L): -0.804 0.592 0.726 0.360 -0.366 0.522 RESID 90 (V): -0.334 0.051 0.207 -1.044 1.671 1.306 RESID 91 (V): -8.708 0.266 0.361 -0.325 -0.201 -0.299 RESID 92 (D): -1.226 0.279 ----- -1.269 -0.609 -0.855 RESID 93 (P): ----- 0.215 1.082 0.942 0.344 ----- RESID 94 (E): 2.582 -0.020 0.696 0.106 0.248 -0.340 RESID 95 (T): 5.705 -0.316 -0.017 -0.280 -1.148 0.999 RESID 96 (D): -0.924 -0.044 0.738 -1.409 0.074 -0.043 RESID 97 (E): -1.721 -0.063 0.139 -0.020 -0.330 -0.026 RESID 98 (Q): -0.411 -0.115 0.352 -0.132 -0.879 0.200 RESID 99 (L): -0.517 0.023 0.843 0.009 -1.623 0.405 RESID 100 (Q): 1.120 0.043 1.932 -0.400 -0.483 -0.337 RESID 101 (K): 1.737 -0.155 0.172 0.840 -0.107 0.283 RESID 102 (L): 0.190 -0.086 -1.337 -1.066 0.692 0.425 RESID 103 (G): 3.001 ----- 1.324 -0.815 ----- -0.886 RESID 104 (V): -2.463 -0.496 -1.182 0.350 0.164 0.079 RESID 105 (Q): 0.695 0.196 ----- -3.257 1.992 -0.868 RESID 106 (V): ----- -0.300 ----- -0.206 -0.900 0.242 RESID 108 (E): ----- -0.667 ----- 2.315 -0.919 0.585 RESID 110 (L): ----- -0.183 -0.936 -1.424 0.492 ----- RESID 111 (L): -1.619 -0.031 0.133 -0.990 -0.924 0.133 RESID 112 (R): 2.598 -0.325 1.396 1.557 1.602 0.127 RESID 113 (A): 0.570 -0.374 0.829 1.251 -1.588 0.457 RESID 114 (Q): -2.277 -0.118 0.253 -0.064 -0.444 -0.164 RESID 115 (E): 2.958 0.021 1.081 -0.626 0.301 -0.089 RESID 116 (A): -1.763 -0.190 ----- -1.230 -2.943 0.078 RESID 117 (P): ----- -0.187 0.477 0.356 1.812 ----- RESID 118 (G): -0.623 ----- -0.730 -0.191 ----- 0.160 RESID 119 (Q): 0.150 0.358 0.349 -0.971 1.880 -0.407 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 102 Average Difference: 0.264 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 125 Average Difference: 0.037 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 101 Average Difference: -0.080 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 113 Average Difference: 0.097 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 100 Average Difference: -0.041 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 104 Average Difference: -0.163 +/- 0.651 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 118.476 1.125 RESID 5 (I): HA 4.101 4.101 4.692 -0.591 RESID 5 (I): C 175.692 175.692 174.838 0.854 RESID 5 (I): CA 60.746 60.746 59.363 1.383 RESID 5 (I): CB 38.717 38.717 39.364 -0.647 RESID 5 (I): H 8.390 8.390 7.994 0.396 RESID 6 (D): N 126.481 126.481 120.264 6.217 RESID 6 (D): HA 4.713 4.713 4.929 -0.216 RESID 6 (D): CA 52.304 52.304 52.987 -0.683 RESID 6 (D): CB 40.580 40.580 43.001 -2.421 RESID 6 (D): H 8.415 8.415 8.699 -0.284 RESID 7 (P): HA 4.194 4.194 4.262 -0.068 RESID 7 (P): C 176.460 176.460 176.143 0.317 RESID 7 (P): CA 63.261 63.261 62.262 0.999 RESID 7 (P): CB 31.612 31.612 32.237 -0.625 RESID 8 (F): N 117.739 117.739 119.892 -2.153 RESID 8 (F): HA 4.587 4.587 4.626 -0.039 RESID 8 (F): C 175.623 175.623 175.547 0.076 RESID 8 (F): CA 57.296 57.296 56.052 1.244 RESID 8 (F): CB 38.487 38.487 36.775 1.712 RESID 8 (F): H 8.019 8.019 8.237 -0.218 RESID 9 (T): N 112.187 112.187 116.352 -4.165 RESID 9 (T): HA 4.394 4.394 4.448 -0.054 RESID 9 (T): C 173.216 173.216 174.820 -1.604 RESID 9 (T): CA 60.973 60.973 61.759 -0.786 RESID 9 (T): CB 69.430 69.430 69.529 -0.100 RESID 9 (T): H 7.963 7.963 7.976 -0.013 RESID 10 (M): N 121.050 121.050 120.762 0.288 RESID 10 (M): HA 4.353 4.353 4.131 0.222 RESID 10 (M): CA 52.458 52.458 55.300 -2.842 RESID 10 (M): H 7.656 7.656 8.708 -1.052 RESID 11 (L): HA 4.733 4.733 4.473 0.260 RESID 11 (L): CA 52.556 52.556 53.843 -1.287 RESID 11 (L): CB 44.033 44.033 40.626 3.407 RESID 12 (P): HA 4.651 4.651 4.459 0.192 RESID 12 (P): C 173.267 173.267 175.951 -2.684 RESID 12 (P): CA 62.345 62.345 62.992 -0.647 RESID 12 (P): CB 31.887 31.887 32.517 -0.630 RESID 13 (R): N 117.934 117.934 118.998 -1.064 RESID 13 (R): HA 4.459 4.459 4.708 -0.249 RESID 13 (R): C 173.541 173.541 174.463 -0.922 RESID 13 (R): CA 54.258 54.258 54.548 -0.290 RESID 13 (R): CB 32.391 32.391 32.805 -0.414 RESID 13 (R): H 8.537 8.537 8.192 0.345 RESID 14 (L): N 124.983 124.983 124.565 0.418 RESID 14 (L): HA 4.821 4.821 4.697 0.124 RESID 14 (L): C 176.077 176.077 176.476 -0.399 RESID 14 (L): CA 53.090 53.090 54.225 -1.135 RESID 14 (L): CB 42.526 42.526 43.477 -0.951 RESID 14 (L): H 8.613 8.613 8.490 0.123 RESID 15 (C): N 127.290 127.290 126.373 0.917 RESID 15 (C): HA 4.615 4.615 4.695 -0.080 RESID 15 (C): C 173.593 173.593 173.884 -0.291 RESID 15 (C): CA 57.788 57.788 58.135 -0.347 RESID 15 (C): CB 29.344 29.344 28.620 0.724 RESID 15 (C): H 9.221 9.221 9.009 0.212 RESID 16 (C): N 125.599 125.599 127.631 -2.032 RESID 16 (C): HA 4.658 4.658 5.039 -0.381 RESID 16 (C): C 172.669 172.669 174.354 -1.685 RESID 16 (C): CA 58.083 58.083 58.797 -0.714 RESID 16 (C): CB 26.793 26.793 27.109 -0.316 RESID 16 (C): H 9.244 9.244 8.968 0.276 RESID 17 (L): N 125.275 125.275 129.285 -4.010 RESID 17 (L): HA 4.617 4.617 4.481 0.136 RESID 17 (L): C 176.005 176.005 175.890 0.115 RESID 17 (L): CA 55.286 55.286 54.801 0.485 RESID 17 (L): CB 44.001 44.001 43.683 0.318 RESID 17 (L): H 8.764 8.764 8.316 0.448 RESID 18 (E): N 121.631 121.631 121.865 -0.234 RESID 18 (E): HA 4.803 4.803 5.008 -0.205 RESID 18 (E): C 175.370 175.370 176.426 -1.056 RESID 18 (E): CA 54.904 54.904 53.995 0.909 RESID 18 (E): CB 31.355 31.355 32.213 -0.858 RESID 18 (E): H 8.258 8.258 8.562 -0.304 RESID 19 (K): N 125.465 125.465 127.488 -2.023 RESID 19 (K): HA 3.084 3.084 4.225 -1.141 RESID 19 (K): C 176.678 176.678 176.577 0.101 RESID 19 (K): CA 58.801 58.801 56.286 2.515 RESID 19 (K): CB 32.349 32.349 31.839 0.510 RESID 19 (K): H 8.251 8.251 8.365 -0.114 RESID 20 (G): N 113.155 113.155 116.194 -3.039 RESID 20 (G): CA 44.092 44.092 44.612 -0.520 RESID 20 (G): H 7.052 7.052 8.900 -1.848 RESID 21 (P): HA 4.239 4.239 4.263 -0.024 RESID 21 (P): C 177.124 177.124 176.736 0.388 RESID 21 (P): CA 64.310 64.310 64.644 -0.334 RESID 21 (P): CB 31.468 31.468 31.871 -0.403 RESID 22 (N): N 115.282 115.282 114.504 0.778 RESID 22 (N): HA 4.989 4.989 4.642 0.347 RESID 22 (N): C 174.953 174.953 173.781 1.172 RESID 22 (N): CA 51.127 51.127 52.654 -1.527 RESID 22 (N): CB 38.526 38.526 39.453 -0.927 RESID 22 (N): H 8.482 8.482 8.098 0.384 RESID 23 (G): N 107.435 107.435 105.930 1.505 RESID 23 (G): C 174.591 174.591 171.825 2.766 RESID 23 (G): CA 44.540 44.540 45.223 -0.683 RESID 23 (G): H 7.516 7.516 7.486 0.030 RESID 24 (Y): N 127.462 127.462 120.322 7.140 RESID 24 (Y): HA 4.442 4.442 5.183 -0.741 RESID 24 (Y): C 176.712 176.712 175.772 0.940 RESID 24 (Y): CA 60.976 60.976 57.441 3.535 RESID 24 (Y): CB 39.912 39.912 41.326 -1.414 RESID 24 (Y): H 11.731 11.731 8.326 3.405 RESID 25 (G): N 109.114 109.114 105.586 3.528 RESID 25 (G): C 173.539 173.539 172.839 0.700 RESID 25 (G): CA 46.093 46.093 45.440 0.653 RESID 25 (G): H 10.256 10.256 8.196 2.060 RESID 26 (F): N 113.233 113.233 116.158 -2.925 RESID 26 (F): HA 5.691 5.691 5.811 -0.120 RESID 26 (F): C 171.291 171.291 173.936 -2.645 RESID 26 (F): CA 54.734 54.734 54.394 0.340 RESID 26 (F): CB 41.542 41.542 41.801 -0.259 RESID 26 (F): H 7.910 7.910 7.543 0.367 RESID 27 (H): N 119.266 119.266 120.289 -1.023 RESID 27 (H): HA 5.985 5.985 4.867 1.118 RESID 27 (H): C 174.083 174.083 173.566 0.517 RESID 27 (H): CA 54.753 54.753 55.062 -0.309 RESID 27 (H): CB 31.881 31.881 32.003 -0.122 RESID 27 (H): H 8.706 8.706 9.275 -0.569 RESID 28 (L): N 128.190 128.190 126.340 1.850 RESID 28 (L): HA 5.206 5.206 5.132 0.074 RESID 28 (L): C 175.334 175.334 175.273 0.061 RESID 28 (L): CA 53.171 53.171 53.815 -0.644 RESID 28 (L): CB 46.017 46.017 44.421 1.596 RESID 28 (L): H 9.327 9.327 8.716 0.611 RESID 29 (H): N 127.677 127.677 124.701 2.976 RESID 29 (H): HA 5.853 5.853 4.952 0.901 RESID 29 (H): C 172.923 172.923 174.259 -1.336 RESID 29 (H): CA 54.771 54.771 54.946 -0.174 RESID 29 (H): CB 33.458 33.458 34.085 -0.627 RESID 29 (H): H 10.290 10.290 9.295 0.995 RESID 30 (G): N 113.160 113.160 110.533 2.627 RESID 30 (G): C 171.943 171.943 173.419 -1.476 RESID 30 (G): CA 44.571 44.571 44.242 0.329 RESID 30 (G): H 8.139 8.139 8.198 -0.059 RESID 31 (E): N 120.770 120.770 125.131 -4.361 RESID 31 (E): HA 4.439 4.439 4.607 -0.168 RESID 31 (E): C 175.805 175.805 176.794 -0.989 RESID 31 (E): CA 54.473 54.473 54.271 0.202 RESID 31 (E): CB 32.363 32.363 31.307 1.056 RESID 31 (E): H 9.123 9.123 8.200 0.923 RESID 32 (K): N 124.597 124.597 120.986 3.611 RESID 32 (K): HA 4.025 4.025 4.004 0.021 RESID 32 (K): C 177.819 177.819 177.497 0.322 RESID 32 (K): CA 58.269 58.269 57.033 1.236 RESID 32 (K): CB 31.874 31.874 31.263 0.611 RESID 32 (K): H 8.534 8.534 9.108 -0.574 RESID 33 (G): N 112.481 112.481 104.918 7.563 RESID 33 (G): C 173.451 173.451 174.581 -1.130 RESID 33 (G): CA 45.072 45.072 46.937 -1.865 RESID 33 (G): H 8.855 8.855 8.778 0.077 RESID 34 (K): N 119.731 119.731 119.870 -0.139 RESID 34 (K): HA 4.642 4.642 4.698 -0.056 RESID 34 (K): C 176.186 176.186 176.046 0.140 RESID 34 (K): CA 54.265 54.265 56.055 -1.790 RESID 34 (K): CB 34.866 34.866 34.856 0.010 RESID 34 (K): H 7.743 7.743 7.816 -0.073 RESID 35 (L): N 125.255 125.255 121.929 3.326 RESID 35 (L): HA 4.389 4.389 4.481 -0.092 RESID 35 (L): C 177.491 177.491 177.725 -0.234 RESID 35 (L): CA 55.200 55.200 55.341 -0.141 RESID 35 (L): CB 42.022 42.022 42.098 -0.076 RESID 35 (L): H 8.756 8.756 8.056 0.700 RESID 36 (G): N 112.190 112.190 112.148 0.042 RESID 36 (G): C 172.397 172.397 173.096 -0.699 RESID 36 (G): CA 44.812 44.812 44.420 0.392 RESID 36 (G): H 8.558 8.558 8.493 0.065 RESID 37 (Q): N 120.566 120.566 119.437 1.129 RESID 37 (Q): HA 4.956 4.956 5.474 -0.518 RESID 37 (Q): C 174.373 174.373 174.218 0.155 RESID 37 (Q): CA 53.004 53.004 53.260 -0.256 RESID 37 (Q): CB 29.827 29.827 29.155 0.671 RESID 37 (Q): H 8.523 8.523 7.739 0.784 RESID 38 (Y): N 119.458 119.458 122.772 -3.314 RESID 38 (Y): HA 5.312 5.312 4.992 0.320 RESID 38 (Y): C 175.697 175.697 175.116 0.581 RESID 38 (Y): CA 55.754 55.754 56.265 -0.511 RESID 38 (Y): CB 42.509 42.509 42.804 -0.296 RESID 38 (Y): H 9.178 9.178 8.897 0.281 RESID 39 (I): N 121.489 121.489 121.860 -0.371 RESID 39 (I): HA 4.543 4.543 4.551 -0.008 RESID 39 (I): C 175.660 175.660 175.912 -0.252 RESID 39 (I): CA 58.638 58.638 60.810 -2.172 RESID 39 (I): CB 34.914 34.914 36.296 -1.382 RESID 39 (I): H 9.377 9.377 8.331 1.046 RESID 40 (R): N 129.668 129.668 128.964 0.704 RESID 40 (R): HA 4.315 4.315 4.357 -0.042 RESID 40 (R): C 175.098 175.098 175.683 -0.585 RESID 40 (R): CA 56.915 56.915 58.398 -1.483 RESID 40 (R): CB 31.459 31.459 31.808 -0.349 RESID 40 (R): H 9.198 9.198 9.120 0.078 RESID 41 (L): N 116.188 116.188 118.975 -2.787 RESID 41 (L): HA 4.361 4.361 4.630 -0.269 RESID 41 (L): C 174.101 174.101 174.333 -0.232 RESID 41 (L): CA 54.728 54.728 54.385 0.343 RESID 41 (L): CB 45.040 45.040 46.162 -1.122 RESID 41 (L): H 7.256 7.256 7.791 -0.535 RESID 42 (V): N 126.199 126.199 121.250 4.949 RESID 42 (V): HA 4.285 4.285 5.072 -0.787 RESID 42 (V): C 175.715 175.715 174.931 0.784 RESID 42 (V): CA 61.802 61.802 59.510 2.292 RESID 42 (V): CB 32.891 32.891 33.831 -0.940 RESID 42 (V): H 8.833 8.833 8.277 0.556 RESID 43 (E): N 128.308 128.308 126.526 1.782 RESID 43 (E): HA 4.284 4.284 4.657 -0.373 RESID 43 (E): CA 54.706 54.706 53.585 1.121 RESID 43 (E): CB 27.816 27.816 31.416 -3.600 RESID 43 (E): H 9.018 9.018 8.770 0.248 RESID 44 (P): HA 4.528 4.528 4.309 0.219 RESID 44 (P): C 178.398 178.398 176.700 1.698 RESID 44 (P): CA 63.266 63.266 64.361 -1.095 RESID 44 (P): CB 31.431 31.431 31.810 -0.379 RESID 45 (G): N 113.447 113.447 107.616 5.831 RESID 45 (G): C 173.648 173.648 173.710 -0.062 RESID 45 (G): CA 45.561 45.561 44.627 0.934 RESID 45 (G): H 9.467 9.467 8.025 1.442 RESID 46 (S): N 114.357 114.357 116.173 -1.816 RESID 46 (S): HA 4.713 4.713 5.022 -0.309 RESID 46 (S): CA 57.146 57.146 55.872 1.274 RESID 46 (S): CB 64.398 64.398 65.211 -0.813 RESID 46 (S): H 7.522 7.522 7.541 -0.019 RESID 47 (P): HA 4.340 4.340 4.356 -0.016 RESID 47 (P): C 180.066 180.066 177.360 2.706 RESID 47 (P): CA 65.846 65.846 64.837 1.009 RESID 47 (P): CB 32.881 32.881 31.690 1.191 RESID 48 (A): N 117.519 117.519 120.908 -3.389 RESID 48 (A): HA 3.814 3.814 4.001 -0.187 RESID 48 (A): C 177.106 177.106 179.176 -2.070 RESID 48 (A): CA 55.153 55.153 55.336 -0.183 RESID 48 (A): CB 20.146 20.146 18.378 1.768 RESID 48 (A): H 8.291 8.291 7.770 0.521 RESID 49 (E): N 120.456 120.456 117.341 3.115 RESID 49 (E): HA 3.869 3.869 4.353 -0.484 RESID 49 (E): C 181.226 181.226 178.683 2.543 RESID 49 (E): CA 59.224 59.224 58.665 0.559 RESID 49 (E): CB 29.760 29.760 29.072 0.688 RESID 49 (E): H 8.094 8.094 8.046 0.048 RESID 50 (K): N 121.041 121.041 117.514 3.527 RESID 50 (K): HA 3.967 3.967 4.156 -0.189 RESID 50 (K): C 177.623 177.623 177.122 0.501 RESID 50 (K): CA 58.783 58.783 57.748 1.035 RESID 50 (K): CB 31.847 31.847 32.299 -0.452 RESID 50 (K): H 8.357 8.357 7.597 0.760 RESID 51 (A): N 117.268 117.268 119.104 -1.836 RESID 51 (A): HA 4.337 4.337 4.322 0.015 RESID 51 (A): C 177.655 177.655 177.040 0.615 RESID 51 (A): CA 52.161 52.161 52.470 -0.309 RESID 51 (A): CB 20.729 20.729 19.644 1.085 RESID 51 (A): H 7.724 7.724 7.374 0.350 RESID 52 (G): N 103.239 103.239 104.735 -1.496 RESID 52 (G): C 174.931 174.931 174.104 0.827 RESID 52 (G): CA 45.068 45.068 44.846 0.222 RESID 52 (G): H 7.552 7.552 7.270 0.282 RESID 53 (L): N 120.997 120.997 123.103 -2.106 RESID 53 (L): HA 3.876 3.876 4.316 -0.440 RESID 53 (L): C 174.899 174.899 174.697 0.202 RESID 53 (L): CA 55.206 55.206 55.146 0.060 RESID 53 (L): CB 43.550 43.550 42.674 0.876 RESID 53 (L): H 7.403 7.403 7.826 -0.423 RESID 54 (L): N 122.996 122.996 125.927 -2.931 RESID 54 (L): HA 4.542 4.542 4.735 -0.193 RESID 54 (L): C 176.168 176.168 176.345 -0.177 RESID 54 (L): CA 52.995 52.995 52.711 0.284 RESID 54 (L): CB 45.607 45.607 46.157 -0.550 RESID 54 (L): H 8.535 8.535 9.396 -0.861 RESID 55 (A): N 122.344 122.344 123.694 -1.350 RESID 55 (A): HA 3.805 3.805 4.329 -0.524 RESID 55 (A): C 179.341 179.341 177.415 1.926 RESID 55 (A): CA 53.015 53.015 52.850 0.165 RESID 55 (A): CB 17.146 17.146 17.608 -0.462 RESID 55 (A): H 8.555 8.555 8.591 -0.036 RESID 56 (G): N 112.777 112.777 112.258 0.519 RESID 56 (G): C 174.482 174.482 174.262 0.220 RESID 56 (G): CA 44.184 44.184 45.095 -0.911 RESID 56 (G): H 9.495 9.495 8.178 1.317 RESID 57 (D): N 122.340 122.340 122.690 -0.350 RESID 57 (D): HA 4.575 4.575 4.722 -0.147 RESID 57 (D): C 174.582 174.582 175.425 -0.843 RESID 57 (D): CA 55.324 55.324 55.130 0.194 RESID 57 (D): CB 41.985 41.985 41.853 0.132 RESID 57 (D): H 7.976 7.976 7.827 0.149 RESID 58 (R): N 121.851 121.851 120.123 1.728 RESID 58 (R): HA 4.275 4.275 4.529 -0.254 RESID 58 (R): C 175.555 175.555 175.343 0.212 RESID 58 (R): CA 54.714 54.714 56.077 -1.363 RESID 58 (R): CB 32.425 32.425 31.370 1.055 RESID 58 (R): H 8.610 8.610 8.794 -0.184 RESID 59 (L): N 126.363 126.363 127.583 -1.220 RESID 59 (L): HA 4.106 4.106 4.657 -0.551 RESID 59 (L): C 174.627 174.627 175.527 -0.900 RESID 59 (L): CA 55.236 55.236 54.688 0.548 RESID 59 (L): CB 43.028 43.028 41.816 1.212 RESID 59 (L): H 8.143 8.143 7.865 0.278 RESID 60 (V): N 124.045 124.045 127.586 -3.541 RESID 60 (V): HA 3.983 3.983 3.966 0.017 RESID 60 (V): CA 63.831 63.831 65.313 -1.482 RESID 60 (V): CB 33.328 33.328 32.789 0.538 RESID 60 (V): H 8.830 8.830 8.998 -0.168 RESID 61 (E): N 112.667 112.667 116.367 -3.700 RESID 61 (E): HA 5.247 5.247 5.084 0.163 RESID 61 (E): C 175.760 175.760 174.656 1.104 RESID 61 (E): CA 54.229 54.229 54.898 -0.669 RESID 61 (E): CB 34.470 34.470 34.140 0.330 RESID 61 (E): H 7.392 7.392 7.555 -0.163 RESID 62 (V): N 118.225 118.225 121.498 -3.273 RESID 62 (V): HA 4.371 4.371 4.809 -0.438 RESID 62 (V): C 175.624 175.624 176.287 -0.663 RESID 62 (V): CA 60.751 60.751 60.630 0.121 RESID 62 (V): CB 33.419 33.419 32.595 0.824 RESID 62 (V): H 8.380 8.380 8.879 -0.499 RESID 63 (N): N 129.457 129.457 128.512 0.945 RESID 63 (N): HA 4.239 4.239 4.335 -0.096 RESID 63 (N): C 175.094 175.094 175.123 -0.029 RESID 63 (N): CA 53.686 53.686 54.537 -0.851 RESID 63 (N): CB 36.478 36.478 37.270 -0.792 RESID 63 (N): H 9.930 9.930 9.584 0.346 RESID 64 (G): N 103.246 103.246 103.944 -0.698 RESID 64 (G): C 173.319 173.319 173.191 0.128 RESID 64 (G): CA 45.111 45.111 44.936 0.175 RESID 64 (G): H 9.290 9.290 8.682 0.608 RESID 65 (E): N 119.126 119.126 119.939 -0.813 RESID 65 (E): HA 4.544 4.544 4.495 0.049 RESID 65 (E): C 175.098 175.098 175.095 0.003 RESID 65 (E): CA 53.736 53.736 54.530 -0.794 RESID 65 (E): CB 30.595 30.595 31.933 -1.338 RESID 65 (E): H 7.565 7.565 7.543 0.022 RESID 66 (N): N 123.554 123.554 121.842 1.712 RESID 66 (N): HA 4.731 4.731 4.754 -0.023 RESID 66 (N): C 176.386 176.386 175.711 0.675 RESID 66 (N): CA 55.267 55.267 54.226 1.041 RESID 66 (N): CB 39.512 39.512 39.165 0.347 RESID 66 (N): H 8.960 8.960 8.882 0.078 RESID 67 (V): N 117.681 117.681 119.403 -1.722 RESID 67 (V): HA 4.567 4.567 4.461 0.106 RESID 67 (V): C 177.518 177.518 177.149 0.369 RESID 67 (V): CA 59.860 59.860 61.377 -1.517 RESID 67 (V): CB 31.309 31.309 31.998 -0.689 RESID 67 (V): H 8.240 8.240 8.922 -0.682 RESID 68 (E): N 122.692 122.692 123.195 -0.503 RESID 68 (E): HA 3.924 3.924 4.100 -0.176 RESID 68 (E): C 177.582 177.582 177.171 0.411 RESID 68 (E): CA 60.042 60.042 60.346 -0.304 RESID 68 (E): CB 30.867 30.867 29.435 1.432 RESID 68 (E): H 8.579 8.579 7.575 1.004 RESID 69 (K): N 114.612 114.612 113.658 0.954 RESID 69 (K): HA 4.518 4.518 4.397 0.121 RESID 69 (K): C 176.553 176.553 176.139 0.414 RESID 69 (K): CA 54.763 54.763 55.526 -0.763 RESID 69 (K): CB 31.805 31.805 31.211 0.594 RESID 69 (K): H 8.743 8.743 8.213 0.530 RESID 70 (E): N 119.969 119.969 120.810 -0.841 RESID 70 (E): HA 4.366 4.366 4.517 -0.151 RESID 70 (E): C 176.404 176.404 175.999 0.405 RESID 70 (E): CA 56.249 56.249 54.948 1.301 RESID 70 (E): CB 31.382 31.382 30.005 1.377 RESID 70 (E): H 6.975 6.975 7.520 -0.545 RESID 71 (T): N 110.273 110.273 110.523 -0.250 RESID 71 (T): HA 4.282 4.282 4.574 -0.292 RESID 71 (T): C 174.855 174.855 176.059 -1.204 RESID 71 (T): CA 60.333 60.333 62.640 -2.307 RESID 71 (T): CB 71.349 71.349 70.214 1.135 RESID 71 (T): H 8.671 8.671 8.211 0.460 RESID 72 (H): N 119.968 119.968 123.024 -3.056 RESID 72 (H): HA 3.553 3.553 4.073 -0.520 RESID 72 (H): C 176.331 176.331 177.151 -0.820 RESID 72 (H): CA 60.813 60.813 61.298 -0.485 RESID 72 (H): CB 28.810 28.810 30.131 -1.321 RESID 72 (H): H 8.816 8.816 9.107 -0.291 RESID 73 (Q): N 114.321 114.321 118.175 -3.854 RESID 73 (Q): HA 3.821 3.821 3.933 -0.112 RESID 73 (Q): C 179.103 179.103 178.401 0.702 RESID 73 (Q): CA 58.770 58.770 58.906 -0.136 RESID 73 (Q): CB 27.836 27.836 27.893 -0.057 RESID 73 (Q): H 8.626 8.626 8.768 -0.142 RESID 74 (Q): N 120.108 120.108 119.178 0.930 RESID 74 (Q): HA 3.899 3.899 4.025 -0.126 RESID 74 (Q): C 179.352 179.352 178.645 0.707 RESID 74 (Q): CA 58.766 58.766 58.689 0.077 RESID 74 (Q): CB 28.701 28.701 28.447 0.254 RESID 74 (Q): H 7.695 7.695 7.845 -0.150 RESID 75 (V): N 121.568 121.568 119.751 1.817 RESID 75 (V): HA 3.282 3.282 3.689 -0.407 RESID 75 (V): C 177.727 177.727 178.368 -0.641 RESID 75 (V): CA 67.876 67.876 66.171 1.705 RESID 75 (V): CB 30.827 30.827 30.829 -0.002 RESID 75 (V): H 8.219 8.219 8.402 -0.183 RESID 76 (V): N 119.965 119.965 119.631 0.334 RESID 76 (V): HA 3.118 3.118 3.591 -0.473 RESID 76 (V): C 178.072 178.072 178.404 -0.332 RESID 76 (V): CA 67.384 67.384 66.246 1.138 RESID 76 (V): CB 31.370 31.370 30.392 0.978 RESID 76 (V): H 8.412 8.412 7.884 0.528 RESID 77 (S): N 113.752 113.752 116.325 -2.573 RESID 77 (S): HA 3.993 3.993 4.128 -0.136 RESID 77 (S): C 177.038 177.038 176.718 0.320 RESID 77 (S): CA 62.262 62.262 62.372 -0.110 RESID 77 (S): CB 62.275 62.275 62.834 -0.559 RESID 77 (S): H 8.079 8.079 8.180 -0.101 RESID 78 (R): N 120.883 120.883 121.100 -0.217 RESID 78 (R): HA 3.965 3.965 4.040 -0.075 RESID 78 (R): C 179.352 179.352 178.668 0.684 RESID 78 (R): CA 59.252 59.252 59.051 0.201 RESID 78 (R): CB 30.790 30.790 30.069 0.721 RESID 78 (R): H 7.671 7.671 7.576 0.095 RESID 79 (I): N 118.977 118.977 120.072 -1.095 RESID 79 (I): HA 3.470 3.470 3.696 -0.226 RESID 79 (I): C 178.670 178.670 177.996 0.674 RESID 79 (I): CA 65.299 65.299 64.980 0.319 RESID 79 (I): CB 37.464 37.464 37.706 -0.242 RESID 79 (I): H 7.947 7.947 7.752 0.196 RESID 80 (R): N 119.197 119.197 118.904 0.293 RESID 80 (R): HA 4.078 4.078 4.198 -0.120 RESID 80 (R): C 177.587 177.587 177.909 -0.322 RESID 80 (R): CA 59.267 59.267 58.875 0.392 RESID 80 (R): CB 29.871 29.871 30.096 -0.225 RESID 80 (R): H 8.626 8.626 8.250 0.376 RESID 81 (A): N 119.014 119.014 119.873 -0.859 RESID 81 (A): HA 4.065 4.065 4.212 -0.147 RESID 81 (A): C 177.945 177.945 177.620 0.325 RESID 81 (A): CA 53.214 53.214 52.955 0.259 RESID 81 (A): CB 18.517 18.517 18.883 -0.365 RESID 81 (A): H 7.569 7.569 7.692 -0.123 RESID 82 (A): N 120.835 120.835 121.111 -0.276 RESID 82 (A): HA 4.273 4.273 4.253 0.020 RESID 82 (A): C 177.427 177.427 177.798 -0.371 RESID 82 (A): CA 51.901 51.901 52.079 -0.178 RESID 82 (A): CB 18.111 18.111 19.613 -1.502 RESID 82 (A): H 7.115 7.115 7.231 -0.116 RESID 83 (L): N 121.263 121.263 122.267 -1.004 RESID 83 (L): HA 4.057 4.057 4.097 -0.040 RESID 83 (L): C 177.409 177.409 178.127 -0.718 RESID 83 (L): CA 56.741 56.741 57.229 -0.488 RESID 83 (L): CB 40.740 40.740 42.073 -1.333 RESID 83 (L): H 8.294 8.294 8.687 -0.393 RESID 84 (N): N 115.770 115.770 113.402 2.368 RESID 84 (N): HA 4.553 4.553 4.770 -0.217 RESID 84 (N): C 173.694 173.694 173.835 -0.141 RESID 84 (N): CA 54.743 54.743 53.523 1.220 RESID 84 (N): CB 39.481 39.481 40.525 -1.044 RESID 84 (N): H 8.640 8.640 8.171 0.469 RESID 85 (A): N 124.521 124.521 122.804 1.717 RESID 85 (A): HA 5.087 5.087 5.367 -0.280 RESID 85 (A): C 175.479 175.479 175.632 -0.153 RESID 85 (A): CA 52.153 52.153 50.870 1.283 RESID 85 (A): CB 21.567 21.567 21.302 0.265 RESID 85 (A): H 7.873 7.873 7.615 0.258 RESID 86 (V): N 116.035 116.035 122.052 -6.017 RESID 86 (V): HA 4.598 4.598 4.546 0.052 RESID 86 (V): C 171.617 171.617 174.116 -2.499 RESID 86 (V): CA 60.246 60.246 60.244 0.002 RESID 86 (V): CB 34.936 34.936 36.171 -1.235 RESID 86 (V): H 8.375 8.375 8.121 0.254 RESID 87 (R): N 125.113 125.113 128.121 -3.008 RESID 87 (R): HA 5.124 5.124 4.476 0.648 RESID 87 (R): C 175.443 175.443 174.777 0.666 RESID 87 (R): CA 53.954 53.954 53.472 0.482 RESID 87 (R): CB 31.368 31.368 29.368 2.000 RESID 87 (R): H 8.364 8.364 9.685 -1.321 RESID 88 (L): N 125.068 125.068 126.798 -1.730 RESID 88 (L): HA 5.019 5.019 4.643 0.376 RESID 88 (L): C 173.992 173.992 175.159 -1.167 RESID 88 (L): CA 52.189 52.189 53.459 -1.270 RESID 88 (L): CB 43.415 43.415 41.682 1.733 RESID 88 (L): H 9.182 9.182 9.057 0.125 RESID 89 (L): N 127.397 127.397 128.561 -1.164 RESID 89 (L): HA 5.227 5.227 4.672 0.555 RESID 89 (L): C 175.769 175.769 175.098 0.671 RESID 89 (L): CA 53.724 53.724 53.331 0.393 RESID 89 (L): CB 42.546 42.546 42.719 -0.173 RESID 89 (L): H 8.591 8.591 8.737 -0.146 RESID 90 (V): N 120.166 120.166 121.295 -1.129 RESID 90 (V): HA 5.445 5.445 5.593 -0.148 RESID 90 (V): C 174.200 174.200 173.791 0.409 RESID 90 (V): CA 58.126 58.126 59.224 -1.098 RESID 90 (V): CB 36.971 36.971 35.651 1.320 RESID 90 (V): H 9.062 9.062 7.946 1.116 RESID 91 (V): N 111.939 111.939 121.397 -9.458 RESID 91 (V): HA 4.794 4.794 4.479 0.315 RESID 91 (V): C 174.210 174.210 173.651 0.559 RESID 91 (V): CA 59.026 59.026 60.309 -1.283 RESID 91 (V): CB 35.509 35.509 36.485 -0.976 RESID 91 (V): H 8.121 8.121 8.226 -0.105 RESID 92 (D): N 126.604 126.604 128.877 -2.273 RESID 92 (D): HA 4.994 4.994 4.877 0.117 RESID 92 (D): CA 53.200 53.200 54.727 -1.527 RESID 92 (D): CB 39.975 39.975 40.561 -0.586 RESID 92 (D): H 7.857 7.857 8.634 -0.777 RESID 93 (P): HA 4.437 4.437 4.161 0.276 RESID 93 (P): C 179.468 179.468 178.548 0.920 RESID 93 (P): CA 66.369 66.369 65.904 0.465 RESID 93 (P): CB 32.372 32.372 31.961 0.411 RESID 94 (E): N 119.397 119.397 116.757 2.640 RESID 94 (E): HA 4.079 4.079 4.333 -0.254 RESID 94 (E): C 179.450 179.450 178.864 0.586 RESID 94 (E): CA 59.302 59.302 59.473 -0.171 RESID 94 (E): CB 28.833 28.833 28.858 -0.025 RESID 94 (E): H 8.185 8.185 8.613 -0.428 RESID 95 (T): N 120.938 120.938 115.711 5.227 RESID 95 (T): HA 3.761 3.761 4.081 -0.320 RESID 95 (T): C 175.931 175.931 176.579 -0.648 RESID 95 (T): CA 65.877 65.877 66.001 -0.124 RESID 95 (T): CB 67.036 67.036 68.229 -1.193 RESID 95 (T): H 8.387 8.387 7.956 0.431 RESID 96 (D): N 120.544 120.544 121.923 -1.379 RESID 96 (D): HA 4.262 4.262 4.260 0.002 RESID 96 (D): C 178.452 178.452 178.106 0.346 RESID 96 (D): CA 56.244 56.244 58.164 -1.921 RESID 96 (D): CB 41.033 41.033 40.838 0.195 RESID 96 (D): H 8.462 8.462 8.798 -0.336 RESID 97 (E): N 117.133 117.133 118.323 -1.190 RESID 97 (E): HA 3.894 3.894 3.966 -0.072 RESID 97 (E): C 178.833 178.833 179.118 -0.285 RESID 97 (E): CA 59.252 59.252 59.318 -0.066 RESID 97 (E): CB 29.283 29.283 29.310 -0.027 RESID 97 (E): H 7.725 7.725 7.702 0.023 RESID 98 (Q): N 118.645 118.645 119.627 -0.982 RESID 98 (Q): HA 4.017 4.017 4.164 -0.147 RESID 98 (Q): C 178.799 178.799 178.268 0.531 RESID 98 (Q): CA 58.287 58.287 58.256 0.031 RESID 98 (Q): CB 27.844 27.844 28.011 -0.167 RESID 98 (Q): H 7.770 7.770 7.515 0.255 RESID 99 (L): N 119.110 119.110 120.718 -1.608 RESID 99 (L): HA 3.957 3.957 4.002 -0.045 RESID 99 (L): C 179.667 179.667 179.297 0.370 RESID 99 (L): CA 57.792 57.792 57.820 -0.028 RESID 99 (L): CB 39.926 39.926 41.363 -1.437 RESID 99 (L): H 8.608 8.608 8.094 0.514 RESID 100 (Q): N 118.449 118.449 117.120 1.329 RESID 100 (Q): HA 4.035 4.035 3.978 0.057 RESID 100 (Q): C 179.787 179.787 178.546 1.241 RESID 100 (Q): CA 58.304 58.304 58.314 -0.010 RESID 100 (Q): CB 27.761 27.761 28.018 -0.257 RESID 100 (Q): H 8.234 8.234 8.702 -0.468 RESID 101 (K): N 120.180 120.180 118.978 1.202 RESID 101 (K): HA 3.977 3.977 4.113 -0.136 RESID 101 (K): C 178.543 178.543 178.866 -0.323 RESID 101 (K): CA 58.785 58.785 58.281 0.504 RESID 101 (K): CB 31.883 31.883 32.135 -0.252 RESID 101 (K): H 7.828 7.828 7.572 0.256 RESID 102 (L): N 117.630 117.630 117.762 -0.132 RESID 102 (L): HA 4.200 4.200 4.254 -0.054 RESID 102 (L): C 177.569 177.569 178.350 -0.781 RESID 102 (L): CA 55.217 55.217 56.097 -0.880 RESID 102 (L): CB 43.026 43.026 42.278 0.748 RESID 102 (L): H 7.566 7.566 7.218 0.348 RESID 103 (G): N 108.792 108.792 106.953 1.839 RESID 103 (G): C 174.645 174.645 174.265 0.380 RESID 103 (G): CA 45.653 45.653 46.244 -0.591 RESID 103 (G): H 7.876 7.876 8.265 -0.389 RESID 104 (V): N 120.385 120.385 119.194 1.191 RESID 104 (V): HA 3.886 3.886 4.231 -0.345 RESID 104 (V): C 175.370 175.370 174.471 0.899 RESID 104 (V): CA 61.915 61.915 60.876 1.039 RESID 104 (V): CB 32.873 32.873 33.133 -0.260 RESID 104 (V): H 7.764 7.764 7.682 0.082 RESID 105 (Q): N 124.948 124.948 122.474 2.474 RESID 105 (Q): HA 4.176 4.176 4.226 -0.050 RESID 105 (Q): CA 55.699 55.699 56.862 -1.163 RESID 105 (Q): CB 28.826 28.826 26.933 1.893 RESID 105 (Q): H 8.291 8.291 8.736 -0.445 RESID 106 (V): HA 3.509 3.509 3.745 -0.236 RESID 106 (V): CA 64.391 64.391 64.620 -0.229 RESID 106 (V): CB 30.336 30.336 31.197 -0.861 RESID 106 (V): H 8.579 8.579 8.247 0.332 RESID 108 (E): HA 3.638 3.638 4.390 -0.752 RESID 108 (E): CA 59.799 59.799 56.973 2.826 RESID 108 (E): CB 29.305 29.305 30.565 -1.260 RESID 108 (E): H 8.603 8.603 8.195 0.408 RESID 110 (L): HA 4.090 4.090 3.995 0.095 RESID 110 (L): C 177.927 177.927 178.771 -0.844 RESID 110 (L): CA 56.263 56.263 57.182 -0.919 RESID 110 (L): CB 41.992 41.992 41.644 0.348 RESID 111 (L): N 116.789 116.789 119.142 -2.353 RESID 111 (L): HA 4.130 4.130 4.118 0.012 RESID 111 (L): C 177.641 177.641 177.355 0.286 RESID 111 (L): CA 55.736 55.736 56.931 -1.195 RESID 111 (L): CB 41.020 41.020 42.281 -1.261 RESID 111 (L): H 7.857 7.857 7.778 0.079 RESID 112 (R): N 119.089 119.089 118.001 1.088 RESID 112 (R): HA 4.211 4.211 4.511 -0.300 RESID 112 (R): C 176.289 176.289 175.023 1.266 RESID 112 (R): CA 55.717 55.717 53.784 1.933 RESID 112 (R): CB 30.340 30.340 29.667 0.673 RESID 112 (R): H 7.568 7.568 8.005 -0.437 RESID 113 (A): N 123.800 123.800 123.594 0.206 RESID 113 (A): HA 4.187 4.187 4.223 -0.036 RESID 113 (A): C 177.826 177.826 178.243 -0.417 RESID 113 (A): CA 52.678 52.678 53.230 -0.552 RESID 113 (A): CB 18.661 18.661 19.025 -0.364 RESID 113 (A): H 7.999 7.999 7.374 0.625 RESID 114 (Q): N 118.539 118.539 121.084 -2.545 RESID 114 (Q): HA 4.204 4.204 4.359 -0.155 RESID 114 (Q): C 175.858 175.858 175.018 0.840 RESID 114 (Q): CA 55.594 55.594 55.209 0.385 RESID 114 (Q): CB 28.815 28.815 29.171 -0.356 RESID 114 (Q): H 8.175 8.175 8.277 -0.102 RESID 115 (E): N 121.621 121.621 119.308 2.313 RESID 115 (E): HA 4.179 4.179 4.084 0.095 RESID 115 (E): C 175.680 175.680 175.152 0.528 RESID 115 (E): CA 55.746 55.746 56.943 -1.197 RESID 115 (E): CB 30.081 30.081 29.339 0.742 RESID 115 (E): H 8.218 8.218 8.152 0.066 RESID 116 (A): N 126.459 126.459 127.746 -1.287 RESID 116 (A): HA 4.502 4.502 4.540 -0.038 RESID 116 (A): CA 50.149 50.149 50.295 -0.146 RESID 116 (A): CB 17.669 17.669 19.277 -1.608 RESID 116 (A): H 8.315 8.315 8.205 0.110 RESID 117 (P): HA 4.353 4.353 4.410 -0.057 RESID 117 (P): C 177.623 177.623 176.493 1.130 RESID 117 (P): CA 62.951 62.951 63.498 -0.547 RESID 117 (P): CB 31.804 31.804 32.004 -0.200 RESID 118 (G): N 109.255 109.255 111.307 -2.052 RESID 118 (G): C 173.915 173.915 173.290 0.625 RESID 118 (G): CA 45.057 45.057 45.285 -0.228 RESID 118 (G): H 8.468 8.468 8.008 0.460 RESID 119 (Q): N 120.016 120.016 117.677 2.339 RESID 119 (Q): HA 4.264 4.264 4.692 -0.428 RESID 119 (Q): C 174.735 174.735 175.995 -1.260 RESID 119 (Q): CA 55.213 55.213 57.685 -2.472 RESID 119 (Q): CB 29.309 29.309 29.721 -0.412 RESID 119 (Q): H 8.132 8.132 9.487 -1.355 N HA C CA CB H RESID 6 (D): 6.217 -0.216 ----- -0.683 -2.421 -0.284 RESID 7 (P): ----- -0.068 0.317 0.999 -0.625 ----- RESID 8 (F): -2.153 -0.039 0.076 1.244 1.712 -0.218 RESID 9 (T): -4.165 -0.054 -1.604 -0.786 -0.100 -0.013 RESID 10 (M): 0.288 0.222 ----- -2.842 ----- -1.052 RESID 11 (L): ----- 0.260 ----- -1.287 3.407 ----- RESID 12 (P): ----- 0.192 -2.684 -0.647 -0.630 ----- RESID 13 (R): -1.064 -0.249 -0.922 -0.290 -0.414 0.345 RESID 14 (L): 0.418 0.124 -0.399 -1.135 -0.951 0.123 RESID 15 (C): 0.917 -0.080 -0.291 -0.347 0.724 0.212 RESID 16 (C): -2.032 -0.381 -1.685 -0.714 -0.316 0.276 RESID 17 (L): -4.010 0.136 0.115 0.485 0.318 0.448 RESID 18 (E): -0.234 -0.205 -1.056 0.909 -0.858 -0.304 RESID 19 (K): -2.023 -1.141 0.101 2.515 0.510 -0.114 RESID 20 (G): -3.039 ----- ----- -0.520 ----- -1.848 RESID 21 (P): ----- -0.024 0.388 -0.334 -0.403 ----- RESID 22 (N): 0.778 0.347 1.172 -1.527 -0.927 0.384 RESID 23 (G): 1.505 ----- 2.766 -0.683 ----- 0.030 RESID 24 (Y): 7.140 -0.741 0.940 3.535 -1.414 3.405 RESID 25 (G): 3.528 ----- 0.700 0.653 ----- 2.060 RESID 26 (F): -2.925 -0.120 -2.645 0.340 -0.259 0.367 RESID 27 (H): -1.023 1.118 0.517 -0.309 -0.122 -0.569 RESID 28 (L): 1.850 0.074 0.061 -0.644 1.596 0.611 RESID 29 (H): 2.976 0.901 -1.336 -0.174 -0.627 0.995 RESID 30 (G): 2.627 ----- -1.476 0.329 ----- -0.059 RESID 31 (E): -4.361 -0.168 -0.989 0.202 1.056 0.923 RESID 32 (K): 3.611 0.021 0.322 1.236 0.611 -0.574 RESID 33 (G): 7.563 ----- -1.130 -1.865 ----- 0.077 RESID 34 (K): -0.139 -0.056 0.140 -1.790 0.010 -0.073 RESID 35 (L): 3.326 -0.092 -0.234 -0.141 -0.076 0.700 RESID 36 (G): 0.042 ----- -0.699 0.392 ----- 0.065 RESID 37 (Q): 1.129 -0.518 0.155 -0.256 0.671 0.784 RESID 38 (Y): -3.314 0.320 0.581 -0.511 -0.296 0.281 RESID 39 (I): -0.371 -0.008 -0.252 -2.172 -1.382 1.046 RESID 40 (R): 0.704 -0.042 -0.585 -1.483 -0.349 0.078 RESID 41 (L): -2.787 -0.269 -0.232 0.343 -1.122 -0.535 RESID 42 (V): 4.949 -0.787 0.784 2.292 -0.940 0.556 RESID 43 (E): 1.782 -0.373 ----- 1.121 -3.600 0.248 RESID 44 (P): ----- 0.219 1.698 -1.095 -0.379 ----- RESID 45 (G): 5.831 ----- -0.062 0.934 ----- 1.442 RESID 46 (S): -1.816 -0.309 ----- 1.274 -0.813 -0.019 RESID 47 (P): ----- -0.016 2.706 1.009 1.191 ----- RESID 48 (A): -3.389 -0.187 -2.070 -0.183 1.768 0.521 RESID 49 (E): 3.115 -0.484 2.543 0.559 0.688 0.048 RESID 50 (K): 3.527 -0.189 0.501 1.035 -0.452 0.760 RESID 51 (A): -1.836 0.015 0.615 -0.309 1.085 0.350 RESID 52 (G): -1.496 ----- 0.827 0.222 ----- 0.282 RESID 53 (L): -2.106 -0.440 0.202 0.060 0.876 -0.423 RESID 54 (L): -2.931 -0.193 -0.177 0.284 -0.550 -0.861 RESID 55 (A): -1.350 -0.524 1.926 0.165 -0.462 -0.036 RESID 56 (G): 0.519 ----- 0.220 -0.911 ----- 1.317 RESID 57 (D): -0.350 -0.147 -0.843 0.194 0.132 0.149 RESID 58 (R): 1.728 -0.254 0.212 -1.363 1.055 -0.184 RESID 59 (L): -1.220 -0.551 -0.900 0.548 1.212 0.278 RESID 60 (V): -3.541 0.017 ----- -1.482 0.538 -0.168 RESID 61 (E): -3.700 0.163 1.104 -0.669 0.330 -0.163 RESID 62 (V): -3.273 -0.438 -0.663 0.121 0.824 -0.499 RESID 63 (N): 0.945 -0.096 -0.029 -0.851 -0.792 0.346 RESID 64 (G): -0.698 ----- 0.128 0.175 ----- 0.608 RESID 65 (E): -0.813 0.049 0.003 -0.794 -1.338 0.022 RESID 66 (N): 1.712 -0.023 0.675 1.041 0.347 0.078 RESID 67 (V): -1.722 0.106 0.369 -1.517 -0.689 -0.682 RESID 68 (E): -0.503 -0.176 0.411 -0.304 1.432 1.004 RESID 69 (K): 0.954 0.121 0.414 -0.763 0.594 0.530 RESID 70 (E): -0.841 -0.151 0.405 1.301 1.377 -0.545 RESID 71 (T): -0.250 -0.292 -1.204 -2.307 1.135 0.460 RESID 72 (H): -3.056 -0.520 -0.820 -0.485 -1.321 -0.291 RESID 73 (Q): -3.854 -0.112 0.702 -0.136 -0.057 -0.142 RESID 74 (Q): 0.930 -0.126 0.707 0.077 0.254 -0.150 RESID 75 (V): 1.817 -0.407 -0.641 1.705 -0.002 -0.183 RESID 76 (V): 0.334 -0.473 -0.332 1.138 0.978 0.528 RESID 77 (S): -2.573 -0.136 0.320 -0.110 -0.559 -0.101 RESID 78 (R): -0.217 -0.075 0.684 0.201 0.721 0.095 RESID 79 (I): -1.095 -0.226 0.674 0.319 -0.242 0.196 RESID 80 (R): 0.293 -0.120 -0.322 0.392 -0.225 0.376 RESID 81 (A): -0.859 -0.147 0.325 0.259 -0.365 -0.123 RESID 82 (A): -0.276 0.020 -0.371 -0.178 -1.502 -0.116 RESID 83 (L): -1.004 -0.040 -0.718 -0.488 -1.333 -0.393 RESID 84 (N): 2.368 -0.217 -0.141 1.220 -1.044 0.469 RESID 85 (A): 1.717 -0.280 -0.153 1.283 0.265 0.258 RESID 86 (V): -6.017 0.052 -2.499 0.002 -1.235 0.254 RESID 87 (R): -3.008 0.648 0.666 0.482 2.000 -1.321 RESID 88 (L): -1.730 0.376 -1.167 -1.270 1.733 0.125 RESID 89 (L): -1.164 0.555 0.671 0.393 -0.173 -0.146 RESID 90 (V): -1.129 -0.148 0.409 -1.098 1.320 1.116 RESID 91 (V): -9.458 0.315 0.559 -1.283 -0.976 -0.105 RESID 92 (D): -2.273 0.117 ----- -1.527 -0.586 -0.777 RESID 93 (P): ----- 0.276 0.920 0.465 0.411 ----- RESID 94 (E): 2.640 -0.254 0.586 -0.171 -0.025 -0.428 RESID 95 (T): 5.227 -0.320 -0.648 -0.124 -1.193 0.431 RESID 96 (D): -1.379 0.002 0.346 -1.921 0.195 -0.336 RESID 97 (E): -1.190 -0.072 -0.285 -0.066 -0.027 0.023 RESID 98 (Q): -0.982 -0.147 0.531 0.031 -0.167 0.255 RESID 99 (L): -1.608 -0.045 0.370 -0.028 -1.437 0.514 RESID 100 (Q): 1.329 0.057 1.241 -0.010 -0.257 -0.468 RESID 101 (K): 1.202 -0.136 -0.323 0.504 -0.252 0.256 RESID 102 (L): -0.132 -0.054 -0.781 -0.880 0.748 0.348 RESID 103 (G): 1.839 ----- 0.380 -0.591 ----- -0.389 RESID 104 (V): 1.191 -0.345 0.899 1.039 -0.260 0.082 RESID 105 (Q): 2.474 -0.050 ----- -1.163 1.893 -0.445 RESID 106 (V): ----- -0.236 ----- -0.229 -0.861 0.332 RESID 108 (E): ----- -0.752 ----- 2.826 -1.260 0.408 RESID 110 (L): ----- 0.095 -0.844 -0.919 0.348 ----- RESID 111 (L): -2.353 0.012 0.286 -1.195 -1.261 0.079 RESID 112 (R): 1.088 -0.300 1.266 1.933 0.673 -0.437 RESID 113 (A): 0.206 -0.036 -0.417 -0.552 -0.364 0.625 RESID 114 (Q): -2.545 -0.155 0.840 0.385 -0.356 -0.102 RESID 115 (E): 2.313 0.095 0.528 -1.197 0.742 0.066 RESID 116 (A): -1.287 -0.038 ----- -0.146 -1.608 0.110 RESID 117 (P): ----- -0.057 1.130 -0.547 -0.200 ----- RESID 118 (G): -2.052 ----- 0.625 -0.228 ----- 0.460 RESID 119 (Q): 2.339 -0.428 -1.260 -2.472 -0.412 -1.355 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 102 Average Difference: 0.163 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 125 Average Difference: 0.059 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 101 Average Difference: -0.047 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 113 Average Difference: 0.099 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 100 Average Difference: 0.060 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 104 Average Difference: -0.125 +/- 0.654 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 117.882 1.719 RESID 5 (I): HA 4.101 4.101 4.578 -0.477 RESID 5 (I): C 175.692 175.692 174.386 1.306 RESID 5 (I): CA 60.746 60.746 59.930 0.816 RESID 5 (I): CB 38.717 38.717 39.935 -1.218 RESID 5 (I): H 8.390 8.390 8.114 0.276 RESID 6 (D): N 126.481 126.481 122.769 3.712 RESID 6 (D): HA 4.713 4.713 5.001 -0.288 RESID 6 (D): CA 52.304 52.304 52.197 0.107 RESID 6 (D): CB 40.580 40.580 42.982 -2.402 RESID 6 (D): H 8.415 8.415 8.321 0.094 RESID 7 (P): HA 4.194 4.194 4.383 -0.189 RESID 7 (P): C 176.460 176.460 177.370 -0.910 RESID 7 (P): CA 63.261 63.261 62.390 0.871 RESID 7 (P): CB 31.612 31.612 32.409 -0.797 RESID 8 (F): N 117.739 117.739 119.577 -1.838 RESID 8 (F): HA 4.587 4.587 4.596 -0.009 RESID 8 (F): C 175.623 175.623 175.791 -0.168 RESID 8 (F): CA 57.296 57.296 55.606 1.690 RESID 8 (F): CB 38.487 38.487 36.754 1.733 RESID 8 (F): H 8.019 8.019 8.459 -0.440 RESID 9 (T): N 112.187 112.187 116.118 -3.931 RESID 9 (T): HA 4.394 4.394 4.435 -0.041 RESID 9 (T): C 173.216 173.216 175.600 -2.384 RESID 9 (T): CA 60.973 60.973 61.540 -0.567 RESID 9 (T): CB 69.430 69.430 69.762 -0.332 RESID 9 (T): H 7.963 7.963 8.222 -0.259 RESID 10 (M): N 121.050 121.050 120.833 0.217 RESID 10 (M): HA 4.353 4.353 4.138 0.215 RESID 10 (M): CA 52.458 52.458 57.563 -5.105 RESID 10 (M): H 7.656 7.656 8.632 -0.976 RESID 11 (L): HA 4.733 4.733 4.068 0.665 RESID 11 (L): CA 52.556 52.556 54.366 -1.810 RESID 11 (L): CB 44.033 44.033 40.162 3.871 RESID 12 (P): HA 4.651 4.651 4.590 0.061 RESID 12 (P): C 173.267 173.267 176.091 -2.824 RESID 12 (P): CA 62.345 62.345 62.569 -0.224 RESID 12 (P): CB 31.887 31.887 32.553 -0.666 RESID 13 (R): N 117.934 117.934 118.440 -0.506 RESID 13 (R): HA 4.459 4.459 4.557 -0.098 RESID 13 (R): C 173.541 173.541 175.027 -1.486 RESID 13 (R): CA 54.258 54.258 54.792 -0.534 RESID 13 (R): CB 32.391 32.391 31.773 0.619 RESID 13 (R): H 8.537 8.537 8.484 0.053 RESID 14 (L): N 124.983 124.983 125.088 -0.105 RESID 14 (L): HA 4.821 4.821 4.445 0.376 RESID 14 (L): C 176.077 176.077 176.243 -0.166 RESID 14 (L): CA 53.090 53.090 54.545 -1.455 RESID 14 (L): CB 42.526 42.526 42.399 0.127 RESID 14 (L): H 8.613 8.613 8.448 0.165 RESID 15 (C): N 127.290 127.290 127.498 -0.208 RESID 15 (C): HA 4.615 4.615 4.580 0.035 RESID 15 (C): C 173.593 173.593 174.088 -0.495 RESID 15 (C): CA 57.788 57.788 57.823 -0.035 RESID 15 (C): CB 29.344 29.344 26.434 2.909 RESID 15 (C): H 9.221 9.221 8.745 0.476 RESID 16 (C): N 125.599 125.599 126.369 -0.770 RESID 16 (C): HA 4.658 4.658 4.970 -0.312 RESID 16 (C): C 172.669 172.669 174.426 -1.757 RESID 16 (C): CA 58.083 58.083 59.699 -1.616 RESID 16 (C): CB 26.793 26.793 27.561 -0.768 RESID 16 (C): H 9.244 9.244 8.963 0.281 RESID 17 (L): N 125.275 125.275 127.758 -2.483 RESID 17 (L): HA 4.617 4.617 4.515 0.102 RESID 17 (L): C 176.005 176.005 176.255 -0.250 RESID 17 (L): CA 55.286 55.286 54.286 1.000 RESID 17 (L): CB 44.001 44.001 43.635 0.366 RESID 17 (L): H 8.764 8.764 8.658 0.106 RESID 18 (E): N 121.631 121.631 121.797 -0.166 RESID 18 (E): HA 4.803 4.803 4.948 -0.145 RESID 18 (E): C 175.370 175.370 176.525 -1.155 RESID 18 (E): CA 54.904 54.904 54.452 0.452 RESID 18 (E): CB 31.355 31.355 31.116 0.239 RESID 18 (E): H 8.258 8.258 8.600 -0.342 RESID 19 (K): N 125.465 125.465 126.613 -1.148 RESID 19 (K): HA 3.084 3.084 4.036 -0.952 RESID 19 (K): C 176.678 176.678 176.772 -0.094 RESID 19 (K): CA 58.801 58.801 55.769 3.032 RESID 19 (K): CB 32.349 32.349 32.435 -0.086 RESID 19 (K): H 8.251 8.251 8.696 -0.445 RESID 20 (G): N 113.155 113.155 115.919 -2.764 RESID 20 (G): CA 44.092 44.092 43.837 0.256 RESID 20 (G): H 7.052 7.052 8.814 -1.762 RESID 21 (P): HA 4.239 4.239 4.336 -0.097 RESID 21 (P): C 177.124 177.124 176.881 0.243 RESID 21 (P): CA 64.310 64.310 64.836 -0.526 RESID 21 (P): CB 31.468 31.468 32.058 -0.590 RESID 22 (N): N 115.282 115.282 117.617 -2.335 RESID 22 (N): HA 4.989 4.989 4.787 0.202 RESID 22 (N): C 174.953 174.953 174.586 0.367 RESID 22 (N): CA 51.127 51.127 52.631 -1.504 RESID 22 (N): CB 38.526 38.526 38.244 0.282 RESID 22 (N): H 8.482 8.482 8.121 0.361 RESID 23 (G): N 107.435 107.435 108.757 -1.322 RESID 23 (G): C 174.591 174.591 173.428 1.163 RESID 23 (G): CA 44.540 44.540 45.283 -0.743 RESID 23 (G): H 7.516 7.516 7.663 -0.147 RESID 24 (Y): N 127.462 127.462 122.133 5.329 RESID 24 (Y): HA 4.442 4.442 5.106 -0.664 RESID 24 (Y): C 176.712 176.712 176.002 0.710 RESID 24 (Y): CA 60.976 60.976 57.377 3.599 RESID 24 (Y): CB 39.912 39.912 41.222 -1.310 RESID 24 (Y): H 11.731 11.731 8.370 3.361 RESID 25 (G): N 109.114 109.114 105.298 3.816 RESID 25 (G): C 173.539 173.539 173.124 0.415 RESID 25 (G): CA 46.093 46.093 45.215 0.878 RESID 25 (G): H 10.256 10.256 8.434 1.822 RESID 26 (F): N 113.233 113.233 116.144 -2.911 RESID 26 (F): HA 5.691 5.691 5.784 -0.093 RESID 26 (F): C 171.291 171.291 173.822 -2.531 RESID 26 (F): CA 54.734 54.734 54.408 0.326 RESID 26 (F): CB 41.542 41.542 41.736 -0.194 RESID 26 (F): H 7.910 7.910 7.479 0.431 RESID 27 (H): N 119.266 119.266 120.227 -0.961 RESID 27 (H): HA 5.985 5.985 4.867 1.118 RESID 27 (H): C 174.083 174.083 173.830 0.253 RESID 27 (H): CA 54.753 54.753 55.420 -0.667 RESID 27 (H): CB 31.881 31.881 31.503 0.378 RESID 27 (H): H 8.706 8.706 9.172 -0.466 RESID 28 (L): N 128.190 128.190 128.363 -0.173 RESID 28 (L): HA 5.206 5.206 5.217 -0.011 RESID 28 (L): C 175.334 175.334 175.921 -0.587 RESID 28 (L): CA 53.171 53.171 53.158 0.013 RESID 28 (L): CB 46.017 46.017 43.497 2.520 RESID 28 (L): H 9.327 9.327 8.808 0.519 RESID 29 (H): N 127.677 127.677 122.159 5.518 RESID 29 (H): HA 5.853 5.853 4.885 0.968 RESID 29 (H): C 172.923 172.923 173.790 -0.867 RESID 29 (H): CA 54.771 54.771 53.692 1.079 RESID 29 (H): CB 33.458 33.458 32.240 1.218 RESID 29 (H): H 10.290 10.290 9.177 1.113 RESID 30 (G): N 113.160 113.160 110.412 2.748 RESID 30 (G): C 171.943 171.943 173.066 -1.123 RESID 30 (G): CA 44.571 44.571 44.422 0.149 RESID 30 (G): H 8.139 8.139 8.128 0.011 RESID 31 (E): N 120.770 120.770 124.197 -3.427 RESID 31 (E): HA 4.439 4.439 4.664 -0.225 RESID 31 (E): C 175.805 175.805 176.634 -0.829 RESID 31 (E): CA 54.473 54.473 54.931 -0.458 RESID 31 (E): CB 32.363 32.363 32.630 -0.267 RESID 31 (E): H 9.123 9.123 8.036 1.087 RESID 32 (K): N 124.597 124.597 117.677 6.920 RESID 32 (K): HA 4.025 4.025 4.020 0.005 RESID 32 (K): C 177.819 177.819 176.538 1.281 RESID 32 (K): CA 58.269 58.269 57.688 0.581 RESID 32 (K): CB 31.874 31.874 32.004 -0.130 RESID 32 (K): H 8.534 8.534 8.971 -0.437 RESID 33 (G): N 112.481 112.481 105.981 6.500 RESID 33 (G): C 173.451 173.451 173.653 -0.202 RESID 33 (G): CA 45.072 45.072 45.287 -0.215 RESID 33 (G): H 8.855 8.855 7.637 1.218 RESID 34 (K): N 119.731 119.731 121.373 -1.642 RESID 34 (K): HA 4.642 4.642 4.603 0.039 RESID 34 (K): C 176.186 176.186 175.883 0.303 RESID 34 (K): CA 54.265 54.265 56.584 -2.319 RESID 34 (K): CB 34.866 34.866 33.885 0.981 RESID 34 (K): H 7.743 7.743 8.109 -0.366 RESID 35 (L): N 125.255 125.255 121.876 3.379 RESID 35 (L): HA 4.389 4.389 4.409 -0.020 RESID 35 (L): C 177.491 177.491 177.084 0.407 RESID 35 (L): CA 55.200 55.200 54.954 0.246 RESID 35 (L): CB 42.022 42.022 42.054 -0.032 RESID 35 (L): H 8.756 8.756 7.845 0.911 RESID 36 (G): N 112.190 112.190 112.171 0.019 RESID 36 (G): C 172.397 172.397 172.954 -0.557 RESID 36 (G): CA 44.812 44.812 44.499 0.313 RESID 36 (G): H 8.558 8.558 8.085 0.473 RESID 37 (Q): N 120.566 120.566 120.441 0.125 RESID 37 (Q): HA 4.956 4.956 4.891 0.065 RESID 37 (Q): C 174.373 174.373 174.421 -0.048 RESID 37 (Q): CA 53.004 53.004 53.662 -0.658 RESID 37 (Q): CB 29.827 29.827 29.718 0.109 RESID 37 (Q): H 8.523 8.523 7.687 0.836 RESID 38 (Y): N 119.458 119.458 122.257 -2.799 RESID 38 (Y): HA 5.312 5.312 4.969 0.343 RESID 38 (Y): C 175.697 175.697 174.330 1.367 RESID 38 (Y): CA 55.754 55.754 56.527 -0.773 RESID 38 (Y): CB 42.509 42.509 42.830 -0.321 RESID 38 (Y): H 9.178 9.178 8.583 0.595 RESID 39 (I): N 121.489 121.489 121.203 0.286 RESID 39 (I): HA 4.543 4.543 4.919 -0.376 RESID 39 (I): C 175.660 175.660 176.149 -0.489 RESID 39 (I): CA 58.638 58.638 60.450 -1.812 RESID 39 (I): CB 34.914 34.914 37.062 -2.147 RESID 39 (I): H 9.377 9.377 8.902 0.475 RESID 40 (R): N 129.668 129.668 128.496 1.172 RESID 40 (R): HA 4.315 4.315 4.424 -0.109 RESID 40 (R): C 175.098 175.098 175.582 -0.484 RESID 40 (R): CA 56.915 56.915 57.017 -0.102 RESID 40 (R): CB 31.459 31.459 31.731 -0.272 RESID 40 (R): H 9.198 9.198 9.379 -0.181 RESID 41 (L): N 116.188 116.188 118.187 -1.999 RESID 41 (L): HA 4.361 4.361 4.699 -0.338 RESID 41 (L): C 174.101 174.101 174.390 -0.289 RESID 41 (L): CA 54.728 54.728 54.562 0.166 RESID 41 (L): CB 45.040 45.040 46.015 -0.975 RESID 41 (L): H 7.256 7.256 7.762 -0.506 RESID 42 (V): N 126.199 126.199 123.876 2.323 RESID 42 (V): HA 4.285 4.285 4.807 -0.522 RESID 42 (V): C 175.715 175.715 175.048 0.667 RESID 42 (V): CA 61.802 61.802 60.678 1.124 RESID 42 (V): CB 32.891 32.891 33.822 -0.931 RESID 42 (V): H 8.833 8.833 8.444 0.389 RESID 43 (E): N 128.308 128.308 128.440 -0.132 RESID 43 (E): HA 4.284 4.284 4.688 -0.404 RESID 43 (E): CA 54.706 54.706 53.301 1.405 RESID 43 (E): CB 27.816 27.816 31.800 -3.984 RESID 43 (E): H 9.018 9.018 8.648 0.370 RESID 44 (P): HA 4.528 4.528 4.254 0.274 RESID 44 (P): C 178.398 178.398 177.951 0.447 RESID 44 (P): CA 63.266 63.266 64.999 -1.732 RESID 44 (P): CB 31.431 31.431 31.629 -0.198 RESID 45 (G): N 113.447 113.447 106.929 6.518 RESID 45 (G): C 173.648 173.648 173.834 -0.186 RESID 45 (G): CA 45.561 45.561 44.082 1.479 RESID 45 (G): H 9.467 9.467 8.259 1.208 RESID 46 (S): N 114.357 114.357 116.567 -2.210 RESID 46 (S): HA 4.713 4.713 4.936 -0.223 RESID 46 (S): CA 57.146 57.146 55.715 1.431 RESID 46 (S): CB 64.398 64.398 65.207 -0.809 RESID 46 (S): H 7.522 7.522 7.629 -0.107 RESID 47 (P): HA 4.340 4.340 4.370 -0.030 RESID 47 (P): C 180.066 180.066 177.456 2.610 RESID 47 (P): CA 65.846 65.846 64.850 0.996 RESID 47 (P): CB 32.881 32.881 31.688 1.194 RESID 48 (A): N 117.519 117.519 120.876 -3.357 RESID 48 (A): HA 3.814 3.814 4.039 -0.225 RESID 48 (A): C 177.106 177.106 179.413 -2.307 RESID 48 (A): CA 55.153 55.153 55.297 -0.144 RESID 48 (A): CB 20.146 20.146 18.474 1.672 RESID 48 (A): H 8.291 8.291 7.767 0.524 RESID 49 (E): N 120.456 120.456 117.820 2.636 RESID 49 (E): HA 3.869 3.869 4.344 -0.475 RESID 49 (E): C 181.226 181.226 178.689 2.537 RESID 49 (E): CA 59.224 59.224 58.636 0.588 RESID 49 (E): CB 29.760 29.760 29.049 0.711 RESID 49 (E): H 8.094 8.094 7.837 0.257 RESID 50 (K): N 121.041 121.041 119.327 1.714 RESID 50 (K): HA 3.967 3.967 4.132 -0.165 RESID 50 (K): C 177.623 177.623 177.807 -0.184 RESID 50 (K): CA 58.783 58.783 58.256 0.527 RESID 50 (K): CB 31.847 31.847 32.307 -0.460 RESID 50 (K): H 8.357 8.357 7.569 0.788 RESID 51 (A): N 117.268 117.268 119.579 -2.311 RESID 51 (A): HA 4.337 4.337 4.316 0.021 RESID 51 (A): C 177.655 177.655 177.275 0.380 RESID 51 (A): CA 52.161 52.161 52.388 -0.227 RESID 51 (A): CB 20.729 20.729 19.303 1.426 RESID 51 (A): H 7.724 7.724 7.339 0.385 RESID 52 (G): N 103.239 103.239 104.796 -1.557 RESID 52 (G): C 174.931 174.931 173.433 1.498 RESID 52 (G): CA 45.068 45.068 44.847 0.221 RESID 52 (G): H 7.552 7.552 7.349 0.203 RESID 53 (L): N 120.997 120.997 122.468 -1.471 RESID 53 (L): HA 3.876 3.876 4.562 -0.686 RESID 53 (L): C 174.899 174.899 174.868 0.031 RESID 53 (L): CA 55.206 55.206 54.696 0.510 RESID 53 (L): CB 43.550 43.550 43.091 0.459 RESID 53 (L): H 7.403 7.403 7.827 -0.424 RESID 54 (L): N 122.996 122.996 126.699 -3.703 RESID 54 (L): HA 4.542 4.542 4.699 -0.157 RESID 54 (L): C 176.168 176.168 176.288 -0.120 RESID 54 (L): CA 52.995 52.995 53.102 -0.107 RESID 54 (L): CB 45.607 45.607 44.760 0.847 RESID 54 (L): H 8.535 8.535 9.238 -0.703 RESID 55 (A): N 122.344 122.344 123.567 -1.223 RESID 55 (A): HA 3.805 3.805 4.350 -0.545 RESID 55 (A): C 179.341 179.341 177.153 2.188 RESID 55 (A): CA 53.015 53.015 52.724 0.291 RESID 55 (A): CB 17.146 17.146 17.510 -0.364 RESID 55 (A): H 8.555 8.555 8.673 -0.118 RESID 56 (G): N 112.777 112.777 110.947 1.830 RESID 56 (G): C 174.482 174.482 174.547 -0.065 RESID 56 (G): CA 44.184 44.184 44.925 -0.741 RESID 56 (G): H 9.495 9.495 8.118 1.377 RESID 57 (D): N 122.340 122.340 123.146 -0.806 RESID 57 (D): HA 4.575 4.575 4.781 -0.206 RESID 57 (D): C 174.582 174.582 175.108 -0.526 RESID 57 (D): CA 55.324 55.324 55.371 -0.047 RESID 57 (D): CB 41.985 41.985 41.689 0.296 RESID 57 (D): H 7.976 7.976 7.703 0.273 RESID 58 (R): N 121.851 121.851 117.918 3.933 RESID 58 (R): HA 4.275 4.275 4.855 -0.580 RESID 58 (R): C 175.555 175.555 174.783 0.772 RESID 58 (R): CA 54.714 54.714 54.676 0.038 RESID 58 (R): CB 32.425 32.425 32.971 -0.546 RESID 58 (R): H 8.610 8.610 9.108 -0.498 RESID 59 (L): N 126.363 126.363 124.760 1.603 RESID 59 (L): HA 4.106 4.106 4.780 -0.674 RESID 59 (L): C 174.627 174.627 175.830 -1.203 RESID 59 (L): CA 55.236 55.236 54.005 1.231 RESID 59 (L): CB 43.028 43.028 43.134 -0.106 RESID 59 (L): H 8.143 8.143 7.808 0.335 RESID 60 (V): N 124.045 124.045 120.609 3.436 RESID 60 (V): HA 3.983 3.983 4.174 -0.191 RESID 60 (V): CA 63.831 63.831 63.206 0.625 RESID 60 (V): CB 33.328 33.328 32.829 0.499 RESID 60 (V): H 8.830 8.830 8.330 0.500 RESID 61 (E): N 112.667 112.667 117.666 -4.999 RESID 61 (E): HA 5.247 5.247 5.091 0.156 RESID 61 (E): C 175.760 175.760 174.642 1.118 RESID 61 (E): CA 54.229 54.229 54.294 -0.065 RESID 61 (E): CB 34.470 34.470 34.050 0.420 RESID 61 (E): H 7.392 7.392 7.524 -0.132 RESID 62 (V): N 118.225 118.225 121.224 -2.999 RESID 62 (V): HA 4.371 4.371 4.712 -0.341 RESID 62 (V): C 175.624 175.624 176.006 -0.382 RESID 62 (V): CA 60.751 60.751 60.131 0.620 RESID 62 (V): CB 33.419 33.419 33.258 0.161 RESID 62 (V): H 8.380 8.380 8.837 -0.457 RESID 63 (N): N 129.457 129.457 126.721 2.736 RESID 63 (N): HA 4.239 4.239 4.344 -0.105 RESID 63 (N): C 175.094 175.094 175.409 -0.315 RESID 63 (N): CA 53.686 53.686 54.785 -1.099 RESID 63 (N): CB 36.478 36.478 37.746 -1.268 RESID 63 (N): H 9.930 9.930 9.637 0.293 RESID 64 (G): N 103.246 103.246 103.148 0.098 RESID 64 (G): C 173.319 173.319 173.294 0.025 RESID 64 (G): CA 45.111 45.111 44.827 0.284 RESID 64 (G): H 9.290 9.290 8.625 0.665 RESID 65 (E): N 119.126 119.126 120.932 -1.806 RESID 65 (E): HA 4.544 4.544 4.556 -0.012 RESID 65 (E): C 175.098 175.098 175.169 -0.071 RESID 65 (E): CA 53.736 53.736 54.478 -0.742 RESID 65 (E): CB 30.595 30.595 31.838 -1.243 RESID 65 (E): H 7.565 7.565 7.732 -0.167 RESID 66 (N): N 123.554 123.554 123.245 0.309 RESID 66 (N): HA 4.731 4.731 4.801 -0.070 RESID 66 (N): C 176.386 176.386 175.863 0.523 RESID 66 (N): CA 55.267 55.267 54.217 1.050 RESID 66 (N): CB 39.512 39.512 38.947 0.565 RESID 66 (N): H 8.960 8.960 8.840 0.120 RESID 67 (V): N 117.681 117.681 118.817 -1.136 RESID 67 (V): HA 4.567 4.567 4.490 0.077 RESID 67 (V): C 177.518 177.518 176.824 0.694 RESID 67 (V): CA 59.860 59.860 61.438 -1.578 RESID 67 (V): CB 31.309 31.309 32.648 -1.339 RESID 67 (V): H 8.240 8.240 8.723 -0.483 RESID 68 (E): N 122.692 122.692 122.882 -0.190 RESID 68 (E): HA 3.924 3.924 4.046 -0.122 RESID 68 (E): C 177.582 177.582 177.323 0.259 RESID 68 (E): CA 60.042 60.042 59.744 0.298 RESID 68 (E): CB 30.867 30.867 29.669 1.198 RESID 68 (E): H 8.579 8.579 7.953 0.626 RESID 69 (K): N 114.612 114.612 114.572 0.040 RESID 69 (K): HA 4.518 4.518 4.357 0.161 RESID 69 (K): C 176.553 176.553 176.594 -0.041 RESID 69 (K): CA 54.763 54.763 54.891 -0.128 RESID 69 (K): CB 31.805 31.805 32.268 -0.463 RESID 69 (K): H 8.743 8.743 7.568 1.175 RESID 70 (E): N 119.969 119.969 119.896 0.073 RESID 70 (E): HA 4.366 4.366 4.416 -0.050 RESID 70 (E): C 176.404 176.404 176.640 -0.236 RESID 70 (E): CA 56.249 56.249 55.524 0.725 RESID 70 (E): CB 31.382 31.382 30.602 0.780 RESID 70 (E): H 6.975 6.975 7.424 -0.449 RESID 71 (T): N 110.273 110.273 112.916 -2.643 RESID 71 (T): HA 4.282 4.282 4.571 -0.289 RESID 71 (T): C 174.855 174.855 175.908 -1.053 RESID 71 (T): CA 60.333 60.333 62.225 -1.892 RESID 71 (T): CB 71.349 71.349 70.165 1.184 RESID 71 (T): H 8.671 8.671 8.319 0.352 RESID 72 (H): N 119.968 119.968 121.957 -1.989 RESID 72 (H): HA 3.553 3.553 4.383 -0.830 RESID 72 (H): C 176.331 176.331 177.569 -1.238 RESID 72 (H): CA 60.813 60.813 60.726 0.087 RESID 72 (H): CB 28.810 28.810 29.896 -1.086 RESID 72 (H): H 8.816 8.816 8.427 0.389 RESID 73 (Q): N 114.321 114.321 117.407 -3.086 RESID 73 (Q): HA 3.821 3.821 3.788 0.033 RESID 73 (Q): C 179.103 179.103 178.622 0.481 RESID 73 (Q): CA 58.770 58.770 59.158 -0.388 RESID 73 (Q): CB 27.836 27.836 28.259 -0.423 RESID 73 (Q): H 8.626 8.626 8.346 0.280 RESID 74 (Q): N 120.108 120.108 119.239 0.869 RESID 74 (Q): HA 3.899 3.899 4.006 -0.107 RESID 74 (Q): C 179.352 179.352 178.632 0.720 RESID 74 (Q): CA 58.766 58.766 58.785 -0.019 RESID 74 (Q): CB 28.701 28.701 28.514 0.187 RESID 74 (Q): H 7.695 7.695 7.850 -0.155 RESID 75 (V): N 121.568 121.568 120.019 1.549 RESID 75 (V): HA 3.282 3.282 3.705 -0.423 RESID 75 (V): C 177.727 177.727 178.210 -0.483 RESID 75 (V): CA 67.876 67.876 66.523 1.353 RESID 75 (V): CB 30.827 30.827 31.386 -0.559 RESID 75 (V): H 8.219 8.219 8.427 -0.208 RESID 76 (V): N 119.965 119.965 119.554 0.411 RESID 76 (V): HA 3.118 3.118 3.575 -0.457 RESID 76 (V): C 178.072 178.072 178.220 -0.148 RESID 76 (V): CA 67.384 67.384 66.411 0.973 RESID 76 (V): CB 31.370 31.370 30.549 0.821 RESID 76 (V): H 8.412 8.412 7.949 0.463 RESID 77 (S): N 113.752 113.752 115.625 -1.873 RESID 77 (S): HA 3.993 3.993 4.157 -0.164 RESID 77 (S): C 177.038 177.038 176.393 0.645 RESID 77 (S): CA 62.262 62.262 62.323 -0.061 RESID 77 (S): CB 62.275 62.275 62.855 -0.580 RESID 77 (S): H 8.079 8.079 8.383 -0.304 RESID 78 (R): N 120.883 120.883 121.596 -0.713 RESID 78 (R): HA 3.965 3.965 4.060 -0.095 RESID 78 (R): C 179.352 179.352 178.633 0.719 RESID 78 (R): CA 59.252 59.252 59.060 0.192 RESID 78 (R): CB 30.790 30.790 30.089 0.701 RESID 78 (R): H 7.671 7.671 7.361 0.310 RESID 79 (I): N 118.977 118.977 119.969 -0.992 RESID 79 (I): HA 3.470 3.470 3.776 -0.306 RESID 79 (I): C 178.670 178.670 177.887 0.783 RESID 79 (I): CA 65.299 65.299 64.994 0.305 RESID 79 (I): CB 37.464 37.464 37.732 -0.268 RESID 79 (I): H 7.947 7.947 7.670 0.277 RESID 80 (R): N 119.197 119.197 119.454 -0.257 RESID 80 (R): HA 4.078 4.078 4.167 -0.089 RESID 80 (R): C 177.587 177.587 178.926 -1.339 RESID 80 (R): CA 59.267 59.267 59.309 -0.042 RESID 80 (R): CB 29.871 29.871 29.760 0.111 RESID 80 (R): H 8.626 8.626 8.601 0.025 RESID 81 (A): N 119.014 119.014 122.666 -3.652 RESID 81 (A): HA 4.065 4.065 4.168 -0.103 RESID 81 (A): C 177.945 177.945 177.596 0.349 RESID 81 (A): CA 53.214 53.214 53.648 -0.434 RESID 81 (A): CB 18.517 18.517 18.457 0.060 RESID 81 (A): H 7.569 7.569 7.662 -0.093 RESID 82 (A): N 120.835 120.835 119.707 1.128 RESID 82 (A): HA 4.273 4.273 4.145 0.128 RESID 82 (A): C 177.427 177.427 177.119 0.308 RESID 82 (A): CA 51.901 51.901 52.480 -0.579 RESID 82 (A): CB 18.111 18.111 19.683 -1.572 RESID 82 (A): H 7.115 7.115 7.456 -0.341 RESID 83 (L): N 121.263 121.263 122.540 -1.277 RESID 83 (L): HA 4.057 4.057 4.303 -0.246 RESID 83 (L): C 177.409 177.409 178.009 -0.600 RESID 83 (L): CA 56.741 56.741 57.178 -0.437 RESID 83 (L): CB 40.740 40.740 42.269 -1.529 RESID 83 (L): H 8.294 8.294 8.910 -0.616 RESID 84 (N): N 115.770 115.770 115.050 0.720 RESID 84 (N): HA 4.553 4.553 4.739 -0.185 RESID 84 (N): C 173.694 173.694 173.851 -0.157 RESID 84 (N): CA 54.743 54.743 53.574 1.169 RESID 84 (N): CB 39.481 39.481 39.982 -0.501 RESID 84 (N): H 8.640 8.640 8.110 0.530 RESID 85 (A): N 124.521 124.521 121.752 2.769 RESID 85 (A): HA 5.087 5.087 5.590 -0.503 RESID 85 (A): C 175.479 175.479 175.420 0.059 RESID 85 (A): CA 52.153 52.153 50.535 1.618 RESID 85 (A): CB 21.567 21.567 22.124 -0.557 RESID 85 (A): H 7.873 7.873 7.673 0.200 RESID 86 (V): N 116.035 116.035 119.943 -3.908 RESID 86 (V): HA 4.598 4.598 4.436 0.162 RESID 86 (V): C 171.617 171.617 173.602 -1.985 RESID 86 (V): CA 60.246 60.246 60.843 -0.597 RESID 86 (V): CB 34.936 34.936 35.910 -0.974 RESID 86 (V): H 8.375 8.375 8.160 0.215 RESID 87 (R): N 125.113 125.113 127.447 -2.334 RESID 87 (R): HA 5.124 5.124 4.601 0.523 RESID 87 (R): C 175.443 175.443 174.811 0.632 RESID 87 (R): CA 53.954 53.954 55.085 -1.131 RESID 87 (R): CB 31.368 31.368 30.626 0.742 RESID 87 (R): H 8.364 8.364 9.587 -1.223 RESID 88 (L): N 125.068 125.068 126.003 -0.935 RESID 88 (L): HA 5.019 5.019 4.619 0.400 RESID 88 (L): C 173.992 173.992 174.888 -0.896 RESID 88 (L): CA 52.189 52.189 53.208 -1.019 RESID 88 (L): CB 43.415 43.415 42.515 0.900 RESID 88 (L): H 9.182 9.182 9.110 0.072 RESID 89 (L): N 127.397 127.397 127.905 -0.508 RESID 89 (L): HA 5.227 5.227 4.685 0.542 RESID 89 (L): C 175.769 175.769 174.878 0.891 RESID 89 (L): CA 53.724 53.724 53.506 0.218 RESID 89 (L): CB 42.546 42.546 44.017 -1.471 RESID 89 (L): H 8.591 8.591 8.167 0.424 RESID 90 (V): N 120.166 120.166 123.139 -2.973 RESID 90 (V): HA 5.445 5.445 5.270 0.175 RESID 90 (V): C 174.200 174.200 173.612 0.588 RESID 90 (V): CA 58.126 58.126 59.471 -1.345 RESID 90 (V): CB 36.971 36.971 35.209 1.762 RESID 90 (V): H 9.062 9.062 7.844 1.218 RESID 91 (V): N 111.939 111.939 119.263 -7.324 RESID 91 (V): HA 4.794 4.794 4.461 0.333 RESID 91 (V): C 174.210 174.210 173.579 0.631 RESID 91 (V): CA 59.026 59.026 59.752 -0.725 RESID 91 (V): CB 35.509 35.509 35.936 -0.427 RESID 91 (V): H 8.121 8.121 8.375 -0.254 RESID 92 (D): N 126.604 126.604 124.482 2.122 RESID 92 (D): HA 4.994 4.994 4.958 0.036 RESID 92 (D): CA 53.200 53.200 52.345 0.855 RESID 92 (D): CB 39.975 39.975 40.984 -1.010 RESID 92 (D): H 7.857 7.857 8.518 -0.661 RESID 93 (P): HA 4.437 4.437 4.463 -0.026 RESID 93 (P): C 179.468 179.468 178.038 1.430 RESID 93 (P): CA 66.369 66.369 65.378 0.991 RESID 93 (P): CB 32.372 32.372 32.084 0.288 RESID 94 (E): N 119.397 119.397 115.608 3.789 RESID 94 (E): HA 4.079 4.079 4.148 -0.069 RESID 94 (E): C 179.450 179.450 178.567 0.883 RESID 94 (E): CA 59.302 59.302 59.101 0.201 RESID 94 (E): CB 28.833 28.833 28.599 0.234 RESID 94 (E): H 8.185 8.185 8.641 -0.456 RESID 95 (T): N 120.938 120.938 117.152 3.786 RESID 95 (T): HA 3.761 3.761 4.146 -0.385 RESID 95 (T): C 175.931 175.931 176.157 -0.226 RESID 95 (T): CA 65.877 65.877 66.434 -0.557 RESID 95 (T): CB 67.036 67.036 68.554 -1.518 RESID 95 (T): H 8.387 8.387 8.060 0.327 RESID 96 (D): N 120.544 120.544 121.789 -1.245 RESID 96 (D): HA 4.262 4.262 4.311 -0.049 RESID 96 (D): C 178.452 178.452 177.911 0.541 RESID 96 (D): CA 56.244 56.244 58.432 -2.188 RESID 96 (D): CB 41.033 41.033 40.587 0.447 RESID 96 (D): H 8.462 8.462 7.917 0.545 RESID 97 (E): N 117.133 117.133 119.885 -2.752 RESID 97 (E): HA 3.894 3.894 4.223 -0.329 RESID 97 (E): C 178.833 178.833 178.786 0.047 RESID 97 (E): CA 59.252 59.252 59.163 0.089 RESID 97 (E): CB 29.283 29.283 29.698 -0.415 RESID 97 (E): H 7.725 7.725 7.710 0.015 RESID 98 (Q): N 118.645 118.645 119.548 -0.903 RESID 98 (Q): HA 4.017 4.017 4.107 -0.090 RESID 98 (Q): C 178.799 178.799 178.310 0.489 RESID 98 (Q): CA 58.287 58.287 58.486 -0.200 RESID 98 (Q): CB 27.844 27.844 28.014 -0.170 RESID 98 (Q): H 7.770 7.770 7.509 0.261 RESID 99 (L): N 119.110 119.110 119.726 -0.616 RESID 99 (L): HA 3.957 3.957 3.877 0.080 RESID 99 (L): C 179.667 179.667 179.012 0.655 RESID 99 (L): CA 57.792 57.792 58.226 -0.434 RESID 99 (L): CB 39.926 39.926 41.382 -1.456 RESID 99 (L): H 8.608 8.608 8.520 0.088 RESID 100 (Q): N 118.449 118.449 117.648 0.801 RESID 100 (Q): HA 4.035 4.035 4.031 0.004 RESID 100 (Q): C 179.787 179.787 178.331 1.456 RESID 100 (Q): CA 58.304 58.304 58.479 -0.175 RESID 100 (Q): CB 27.761 27.761 28.297 -0.535 RESID 100 (Q): H 8.234 8.234 8.388 -0.154 RESID 101 (K): N 120.180 120.180 119.130 1.050 RESID 101 (K): HA 3.977 3.977 4.100 -0.123 RESID 101 (K): C 178.543 178.543 178.954 -0.411 RESID 101 (K): CA 58.785 58.785 57.952 0.833 RESID 101 (K): CB 31.883 31.883 32.143 -0.260 RESID 101 (K): H 7.828 7.828 7.550 0.278 RESID 102 (L): N 117.630 117.630 117.621 0.009 RESID 102 (L): HA 4.200 4.200 4.019 0.181 RESID 102 (L): C 177.569 177.569 178.240 -0.671 RESID 102 (L): CA 55.217 55.217 56.654 -1.437 RESID 102 (L): CB 43.026 43.026 42.328 0.698 RESID 102 (L): H 7.566 7.566 7.857 -0.291 RESID 103 (G): N 108.792 108.792 104.290 4.502 RESID 103 (G): C 174.645 174.645 174.380 0.265 RESID 103 (G): CA 45.653 45.653 45.186 0.467 RESID 103 (G): H 7.876 7.876 7.772 0.104 RESID 104 (V): N 120.385 120.385 121.755 -1.370 RESID 104 (V): HA 3.886 3.886 3.982 -0.096 RESID 104 (V): C 175.370 175.370 176.481 -1.111 RESID 104 (V): CA 61.915 61.915 62.263 -0.348 RESID 104 (V): CB 32.873 32.873 31.560 1.313 RESID 104 (V): H 7.764 7.764 7.647 0.117 RESID 105 (Q): N 124.948 124.948 128.031 -3.083 RESID 105 (Q): HA 4.176 4.176 4.313 -0.137 RESID 105 (Q): CA 55.699 55.699 54.766 0.933 RESID 105 (Q): CB 28.826 28.826 26.127 2.699 RESID 105 (Q): H 8.291 8.291 8.854 -0.563 RESID 106 (V): HA 3.509 3.509 3.679 -0.170 RESID 106 (V): CA 64.391 64.391 64.469 -0.078 RESID 106 (V): CB 30.336 30.336 31.251 -0.915 RESID 106 (V): H 8.579 8.579 7.890 0.689 RESID 108 (E): HA 3.638 3.638 4.385 -0.747 RESID 108 (E): CA 59.799 59.799 56.981 2.818 RESID 108 (E): CB 29.305 29.305 31.845 -2.540 RESID 108 (E): H 8.603 8.603 7.453 1.150 RESID 110 (L): HA 4.090 4.090 4.081 0.009 RESID 110 (L): C 177.927 177.927 179.060 -1.133 RESID 110 (L): CA 56.263 56.263 57.722 -1.459 RESID 110 (L): CB 41.992 41.992 41.471 0.521 RESID 111 (L): N 116.789 116.789 117.743 -0.954 RESID 111 (L): HA 4.130 4.130 4.092 0.038 RESID 111 (L): C 177.641 177.641 178.117 -0.476 RESID 111 (L): CA 55.736 55.736 56.613 -0.877 RESID 111 (L): CB 41.020 41.020 41.825 -0.805 RESID 111 (L): H 7.857 7.857 7.213 0.644 RESID 112 (R): N 119.089 119.089 116.745 2.344 RESID 112 (R): HA 4.211 4.211 4.513 -0.302 RESID 112 (R): C 176.289 176.289 175.148 1.141 RESID 112 (R): CA 55.717 55.717 54.769 0.948 RESID 112 (R): CB 30.340 30.340 30.026 0.314 RESID 112 (R): H 7.568 7.568 7.467 0.101 RESID 113 (A): N 123.800 123.800 124.549 -0.749 RESID 113 (A): HA 4.187 4.187 4.354 -0.167 RESID 113 (A): C 177.826 177.826 176.777 1.049 RESID 113 (A): CA 52.678 52.678 52.379 0.299 RESID 113 (A): CB 18.661 18.661 17.554 1.107 RESID 113 (A): H 7.999 7.999 7.709 0.290 RESID 114 (Q): N 118.539 118.539 122.722 -4.183 RESID 114 (Q): HA 4.204 4.204 4.676 -0.472 RESID 114 (Q): C 175.858 175.858 174.984 0.874 RESID 114 (Q): CA 55.594 55.594 54.826 0.768 RESID 114 (Q): CB 28.815 28.815 30.732 -1.917 RESID 114 (Q): H 8.175 8.175 8.079 0.096 RESID 115 (E): N 121.621 121.621 119.595 2.026 RESID 115 (E): HA 4.179 4.179 4.593 -0.414 RESID 115 (E): C 175.680 175.680 174.729 0.951 RESID 115 (E): CA 55.746 55.746 56.253 -0.507 RESID 115 (E): CB 30.081 30.081 31.453 -1.372 RESID 115 (E): H 8.218 8.218 8.622 -0.404 RESID 116 (A): N 126.459 126.459 127.884 -1.425 RESID 116 (A): HA 4.502 4.502 4.793 -0.291 RESID 116 (A): CA 50.149 50.149 50.115 0.034 RESID 116 (A): CB 17.669 17.669 18.873 -1.204 RESID 116 (A): H 8.315 8.315 8.628 -0.313 RESID 117 (P): HA 4.353 4.353 4.624 -0.271 RESID 117 (P): C 177.623 177.623 176.221 1.402 RESID 117 (P): CA 62.951 62.951 62.846 0.105 RESID 117 (P): CB 31.804 31.804 30.297 1.507 RESID 118 (G): N 109.255 109.255 110.414 -1.159 RESID 118 (G): C 173.915 173.915 174.010 -0.095 RESID 118 (G): CA 45.057 45.057 45.388 -0.331 RESID 118 (G): H 8.468 8.468 8.091 0.377 RESID 119 (Q): N 120.016 120.016 118.430 1.586 RESID 119 (Q): HA 4.264 4.264 5.105 -0.841 RESID 119 (Q): C 174.735 174.735 175.554 -0.819 RESID 119 (Q): CA 55.213 55.213 55.016 0.197 RESID 119 (Q): CB 29.309 29.309 30.210 -0.901 RESID 119 (Q): H 8.132 8.132 8.635 -0.503 N HA C CA CB H RESID 6 (D): 3.712 -0.288 ----- 0.107 -2.402 0.094 RESID 7 (P): ----- -0.189 -0.910 0.871 -0.797 ----- RESID 8 (F): -1.838 -0.009 -0.168 1.690 1.733 -0.440 RESID 9 (T): -3.931 -0.041 -2.384 -0.567 -0.332 -0.259 RESID 10 (M): 0.217 0.215 ----- -5.105 ----- -0.976 RESID 11 (L): ----- 0.665 ----- -1.810 3.871 ----- RESID 12 (P): ----- 0.061 -2.824 -0.224 -0.666 ----- RESID 13 (R): -0.506 -0.098 -1.486 -0.534 0.619 0.053 RESID 14 (L): -0.105 0.376 -0.166 -1.455 0.127 0.165 RESID 15 (C): -0.208 0.035 -0.495 -0.035 2.909 0.476 RESID 16 (C): -0.770 -0.312 -1.757 -1.616 -0.768 0.281 RESID 17 (L): -2.483 0.102 -0.250 1.000 0.366 0.106 RESID 18 (E): -0.166 -0.145 -1.155 0.452 0.239 -0.342 RESID 19 (K): -1.148 -0.952 -0.094 3.032 -0.086 -0.445 RESID 20 (G): -2.764 ----- ----- 0.256 ----- -1.762 RESID 21 (P): ----- -0.097 0.243 -0.526 -0.590 ----- RESID 22 (N): -2.335 0.202 0.367 -1.504 0.282 0.361 RESID 23 (G): -1.322 ----- 1.163 -0.743 ----- -0.147 RESID 24 (Y): 5.329 -0.664 0.710 3.599 -1.310 3.361 RESID 25 (G): 3.816 ----- 0.415 0.878 ----- 1.822 RESID 26 (F): -2.911 -0.093 -2.531 0.326 -0.194 0.431 RESID 27 (H): -0.961 1.118 0.253 -0.667 0.378 -0.466 RESID 28 (L): -0.173 -0.011 -0.587 0.013 2.520 0.519 RESID 29 (H): 5.518 0.968 -0.867 1.079 1.218 1.113 RESID 30 (G): 2.748 ----- -1.123 0.149 ----- 0.011 RESID 31 (E): -3.427 -0.225 -0.829 -0.458 -0.267 1.087 RESID 32 (K): 6.920 0.005 1.281 0.581 -0.130 -0.437 RESID 33 (G): 6.500 ----- -0.202 -0.215 ----- 1.218 RESID 34 (K): -1.642 0.039 0.303 -2.319 0.981 -0.366 RESID 35 (L): 3.379 -0.020 0.407 0.246 -0.032 0.911 RESID 36 (G): 0.019 ----- -0.557 0.313 ----- 0.473 RESID 37 (Q): 0.125 0.065 -0.048 -0.658 0.109 0.836 RESID 38 (Y): -2.799 0.343 1.367 -0.773 -0.321 0.595 RESID 39 (I): 0.286 -0.376 -0.489 -1.812 -2.147 0.475 RESID 40 (R): 1.172 -0.109 -0.484 -0.102 -0.272 -0.181 RESID 41 (L): -1.999 -0.338 -0.289 0.166 -0.975 -0.506 RESID 42 (V): 2.323 -0.522 0.667 1.124 -0.931 0.389 RESID 43 (E): -0.132 -0.404 ----- 1.405 -3.984 0.370 RESID 44 (P): ----- 0.274 0.447 -1.732 -0.198 ----- RESID 45 (G): 6.518 ----- -0.186 1.479 ----- 1.208 RESID 46 (S): -2.210 -0.223 ----- 1.431 -0.809 -0.107 RESID 47 (P): ----- -0.030 2.610 0.996 1.194 ----- RESID 48 (A): -3.357 -0.225 -2.307 -0.144 1.672 0.524 RESID 49 (E): 2.636 -0.475 2.537 0.588 0.711 0.257 RESID 50 (K): 1.714 -0.165 -0.184 0.527 -0.460 0.788 RESID 51 (A): -2.311 0.021 0.380 -0.227 1.426 0.385 RESID 52 (G): -1.557 ----- 1.498 0.221 ----- 0.203 RESID 53 (L): -1.471 -0.686 0.031 0.510 0.459 -0.424 RESID 54 (L): -3.703 -0.157 -0.120 -0.107 0.847 -0.703 RESID 55 (A): -1.223 -0.545 2.188 0.291 -0.364 -0.118 RESID 56 (G): 1.830 ----- -0.065 -0.741 ----- 1.377 RESID 57 (D): -0.806 -0.206 -0.526 -0.047 0.296 0.273 RESID 58 (R): 3.933 -0.580 0.772 0.038 -0.546 -0.498 RESID 59 (L): 1.603 -0.674 -1.203 1.231 -0.106 0.335 RESID 60 (V): 3.436 -0.191 ----- 0.625 0.499 0.500 RESID 61 (E): -4.999 0.156 1.118 -0.065 0.420 -0.132 RESID 62 (V): -2.999 -0.341 -0.382 0.620 0.161 -0.457 RESID 63 (N): 2.736 -0.105 -0.315 -1.099 -1.268 0.293 RESID 64 (G): 0.098 ----- 0.025 0.284 ----- 0.665 RESID 65 (E): -1.806 -0.012 -0.071 -0.742 -1.243 -0.167 RESID 66 (N): 0.309 -0.070 0.523 1.050 0.565 0.120 RESID 67 (V): -1.136 0.077 0.694 -1.578 -1.339 -0.483 RESID 68 (E): -0.190 -0.122 0.259 0.298 1.198 0.626 RESID 69 (K): 0.040 0.161 -0.041 -0.128 -0.463 1.175 RESID 70 (E): 0.073 -0.050 -0.236 0.725 0.780 -0.449 RESID 71 (T): -2.643 -0.289 -1.053 -1.892 1.184 0.352 RESID 72 (H): -1.989 -0.830 -1.238 0.087 -1.086 0.389 RESID 73 (Q): -3.086 0.033 0.481 -0.388 -0.423 0.280 RESID 74 (Q): 0.869 -0.107 0.720 -0.019 0.187 -0.155 RESID 75 (V): 1.549 -0.423 -0.483 1.353 -0.559 -0.208 RESID 76 (V): 0.411 -0.457 -0.148 0.973 0.821 0.463 RESID 77 (S): -1.873 -0.164 0.645 -0.061 -0.580 -0.304 RESID 78 (R): -0.713 -0.095 0.719 0.192 0.701 0.310 RESID 79 (I): -0.992 -0.306 0.783 0.305 -0.268 0.277 RESID 80 (R): -0.257 -0.089 -1.339 -0.042 0.111 0.025 RESID 81 (A): -3.652 -0.103 0.349 -0.434 0.060 -0.093 RESID 82 (A): 1.128 0.128 0.308 -0.579 -1.572 -0.341 RESID 83 (L): -1.277 -0.246 -0.600 -0.437 -1.529 -0.616 RESID 84 (N): 0.720 -0.185 -0.157 1.169 -0.501 0.530 RESID 85 (A): 2.769 -0.503 0.059 1.618 -0.557 0.200 RESID 86 (V): -3.908 0.162 -1.985 -0.597 -0.974 0.215 RESID 87 (R): -2.334 0.523 0.632 -1.131 0.742 -1.223 RESID 88 (L): -0.935 0.400 -0.896 -1.019 0.900 0.072 RESID 89 (L): -0.508 0.542 0.891 0.218 -1.471 0.424 RESID 90 (V): -2.973 0.175 0.588 -1.345 1.762 1.218 RESID 91 (V): -7.324 0.333 0.631 -0.725 -0.427 -0.254 RESID 92 (D): 2.122 0.036 ----- 0.855 -1.010 -0.661 RESID 93 (P): ----- -0.026 1.430 0.991 0.288 ----- RESID 94 (E): 3.789 -0.069 0.883 0.201 0.234 -0.456 RESID 95 (T): 3.786 -0.385 -0.226 -0.557 -1.518 0.327 RESID 96 (D): -1.245 -0.049 0.541 -2.188 0.447 0.545 RESID 97 (E): -2.752 -0.329 0.047 0.089 -0.415 0.015 RESID 98 (Q): -0.903 -0.090 0.489 -0.200 -0.170 0.261 RESID 99 (L): -0.616 0.080 0.655 -0.434 -1.456 0.088 RESID 100 (Q): 0.801 0.004 1.456 -0.175 -0.535 -0.154 RESID 101 (K): 1.050 -0.123 -0.411 0.833 -0.260 0.278 RESID 102 (L): 0.009 0.181 -0.671 -1.437 0.698 -0.291 RESID 103 (G): 4.502 ----- 0.265 0.467 ----- 0.104 RESID 104 (V): -1.370 -0.096 -1.111 -0.348 1.313 0.117 RESID 105 (Q): -3.083 -0.137 ----- 0.933 2.699 -0.563 RESID 106 (V): ----- -0.170 ----- -0.078 -0.915 0.689 RESID 108 (E): ----- -0.747 ----- 2.818 -2.540 1.150 RESID 110 (L): ----- 0.009 -1.133 -1.459 0.521 ----- RESID 111 (L): -0.954 0.038 -0.476 -0.877 -0.805 0.644 RESID 112 (R): 2.344 -0.302 1.141 0.948 0.314 0.101 RESID 113 (A): -0.749 -0.167 1.049 0.299 1.107 0.290 RESID 114 (Q): -4.183 -0.472 0.874 0.768 -1.917 0.096 RESID 115 (E): 2.026 -0.414 0.951 -0.507 -1.372 -0.404 RESID 116 (A): -1.425 -0.291 ----- 0.034 -1.204 -0.313 RESID 117 (P): ----- -0.271 1.402 0.105 1.507 ----- RESID 118 (G): -1.159 ----- -0.095 -0.331 ----- 0.377 RESID 119 (Q): 1.586 -0.841 -0.819 0.197 -0.901 -0.503 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 102 Average Difference: 0.138 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 125 Average Difference: 0.078 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 101 Average Difference: -0.014 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 113 Average Difference: 0.005 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 100 Average Difference: 0.080 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 104 Average Difference: -0.169 +/- 0.648 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 119.761 -0.160 RESID 5 (I): HA 4.101 4.101 4.604 -0.503 RESID 5 (I): C 175.692 175.692 174.755 0.937 RESID 5 (I): CA 60.746 60.746 59.841 0.905 RESID 5 (I): CB 38.717 38.717 39.197 -0.479 RESID 5 (I): H 8.390 8.390 7.832 0.558 RESID 6 (D): N 126.481 126.481 121.008 5.473 RESID 6 (D): HA 4.713 4.713 4.776 -0.063 RESID 6 (D): CA 52.304 52.304 52.941 -0.637 RESID 6 (D): CB 40.580 40.580 42.606 -2.026 RESID 6 (D): H 8.415 8.415 8.302 0.113 RESID 7 (P): HA 4.194 4.194 4.241 -0.047 RESID 7 (P): C 176.460 176.460 176.714 -0.254 RESID 7 (P): CA 63.261 63.261 62.451 0.810 RESID 7 (P): CB 31.612 31.612 32.311 -0.699 RESID 8 (F): N 117.739 117.739 119.669 -1.930 RESID 8 (F): HA 4.587 4.587 4.433 0.154 RESID 8 (F): C 175.623 175.623 175.787 -0.164 RESID 8 (F): CA 57.296 57.296 58.113 -0.817 RESID 8 (F): CB 38.487 38.487 37.593 0.895 RESID 8 (F): H 8.019 8.019 8.355 -0.336 RESID 9 (T): N 112.187 112.187 114.934 -2.747 RESID 9 (T): HA 4.394 4.394 4.370 0.024 RESID 9 (T): C 173.216 173.216 175.749 -2.533 RESID 9 (T): CA 60.973 60.973 62.062 -1.089 RESID 9 (T): CB 69.430 69.430 69.867 -0.437 RESID 9 (T): H 7.963 7.963 8.224 -0.261 RESID 10 (M): N 121.050 121.050 122.736 -1.686 RESID 10 (M): HA 4.353 4.353 4.115 0.238 RESID 10 (M): CA 52.458 52.458 57.369 -4.911 RESID 10 (M): H 7.656 7.656 8.668 -1.012 RESID 11 (L): HA 4.733 4.733 4.172 0.561 RESID 11 (L): CA 52.556 52.556 54.545 -1.989 RESID 11 (L): CB 44.033 44.033 40.200 3.833 RESID 12 (P): HA 4.651 4.651 4.440 0.211 RESID 12 (P): C 173.267 173.267 176.089 -2.822 RESID 12 (P): CA 62.345 62.345 62.850 -0.505 RESID 12 (P): CB 31.887 31.887 32.384 -0.497 RESID 13 (R): N 117.934 117.934 120.431 -2.497 RESID 13 (R): HA 4.459 4.459 4.594 -0.135 RESID 13 (R): C 173.541 173.541 175.132 -1.591 RESID 13 (R): CA 54.258 54.258 54.749 -0.492 RESID 13 (R): CB 32.391 32.391 31.934 0.457 RESID 13 (R): H 8.537 8.537 8.520 0.017 RESID 14 (L): N 124.983 124.983 125.036 -0.053 RESID 14 (L): HA 4.821 4.821 4.435 0.386 RESID 14 (L): C 176.077 176.077 176.394 -0.317 RESID 14 (L): CA 53.090 53.090 54.482 -1.392 RESID 14 (L): CB 42.526 42.526 42.562 -0.036 RESID 14 (L): H 8.613 8.613 8.445 0.168 RESID 15 (C): N 127.290 127.290 126.860 0.430 RESID 15 (C): HA 4.615 4.615 4.560 0.055 RESID 15 (C): C 173.593 173.593 173.779 -0.186 RESID 15 (C): CA 57.788 57.788 58.727 -0.939 RESID 15 (C): CB 29.344 29.344 28.622 0.723 RESID 15 (C): H 9.221 9.221 8.926 0.295 RESID 16 (C): N 125.599 125.599 127.396 -1.797 RESID 16 (C): HA 4.658 4.658 5.314 -0.656 RESID 16 (C): C 172.669 172.669 174.215 -1.546 RESID 16 (C): CA 58.083 58.083 58.300 -0.217 RESID 16 (C): CB 26.793 26.793 27.282 -0.489 RESID 16 (C): H 9.244 9.244 8.909 0.335 RESID 17 (L): N 125.275 125.275 129.325 -4.050 RESID 17 (L): HA 4.617 4.617 4.635 -0.018 RESID 17 (L): C 176.005 176.005 175.770 0.235 RESID 17 (L): CA 55.286 55.286 54.031 1.255 RESID 17 (L): CB 44.001 44.001 44.332 -0.331 RESID 17 (L): H 8.764 8.764 8.939 -0.175 RESID 18 (E): N 121.631 121.631 120.229 1.402 RESID 18 (E): HA 4.803 4.803 5.207 -0.404 RESID 18 (E): C 175.370 175.370 176.272 -0.902 RESID 18 (E): CA 54.904 54.904 54.662 0.242 RESID 18 (E): CB 31.355 31.355 32.578 -1.223 RESID 18 (E): H 8.258 8.258 8.564 -0.306 RESID 19 (K): N 125.465 125.465 125.783 -0.318 RESID 19 (K): HA 3.084 3.084 4.269 -1.185 RESID 19 (K): C 176.678 176.678 176.514 0.164 RESID 19 (K): CA 58.801 58.801 55.918 2.883 RESID 19 (K): CB 32.349 32.349 31.903 0.446 RESID 19 (K): H 8.251 8.251 8.523 -0.272 RESID 20 (G): N 113.155 113.155 116.295 -3.140 RESID 20 (G): CA 44.092 44.092 45.249 -1.157 RESID 20 (G): H 7.052 7.052 9.000 -1.948 RESID 21 (P): HA 4.239 4.239 4.419 -0.180 RESID 21 (P): C 177.124 177.124 175.959 1.165 RESID 21 (P): CA 64.310 64.310 62.601 1.709 RESID 21 (P): CB 31.468 31.468 29.837 1.631 RESID 22 (N): N 115.282 115.282 116.539 -1.257 RESID 22 (N): HA 4.989 4.989 4.284 0.705 RESID 22 (N): C 174.953 174.953 174.026 0.927 RESID 22 (N): CA 51.127 51.127 54.242 -3.115 RESID 22 (N): CB 38.526 38.526 37.646 0.880 RESID 22 (N): H 8.482 8.482 8.530 -0.048 RESID 23 (G): N 107.435 107.435 103.648 3.787 RESID 23 (G): C 174.591 174.591 171.912 2.679 RESID 23 (G): CA 44.540 44.540 45.397 -0.857 RESID 23 (G): H 7.516 7.516 7.555 -0.039 RESID 24 (Y): N 127.462 127.462 118.733 8.729 RESID 24 (Y): HA 4.442 4.442 5.275 -0.833 RESID 24 (Y): C 176.712 176.712 176.154 0.558 RESID 24 (Y): CA 60.976 60.976 57.650 3.326 RESID 24 (Y): CB 39.912 39.912 41.070 -1.158 RESID 24 (Y): H 11.731 11.731 8.513 3.218 RESID 25 (G): N 109.114 109.114 105.472 3.642 RESID 25 (G): C 173.539 173.539 173.141 0.398 RESID 25 (G): CA 46.093 46.093 45.051 1.042 RESID 25 (G): H 10.256 10.256 8.112 2.144 RESID 26 (F): N 113.233 113.233 115.510 -2.277 RESID 26 (F): HA 5.691 5.691 5.583 0.108 RESID 26 (F): C 171.291 171.291 173.537 -2.246 RESID 26 (F): CA 54.734 54.734 55.233 -0.499 RESID 26 (F): CB 41.542 41.542 41.663 -0.122 RESID 26 (F): H 7.910 7.910 7.324 0.586 RESID 27 (H): N 119.266 119.266 119.981 -0.715 RESID 27 (H): HA 5.985 5.985 4.913 1.072 RESID 27 (H): C 174.083 174.083 173.683 0.400 RESID 27 (H): CA 54.753 54.753 55.066 -0.312 RESID 27 (H): CB 31.881 31.881 32.005 -0.124 RESID 27 (H): H 8.706 8.706 9.315 -0.609 RESID 28 (L): N 128.190 128.190 127.631 0.559 RESID 28 (L): HA 5.206 5.206 4.986 0.220 RESID 28 (L): C 175.334 175.334 175.213 0.121 RESID 28 (L): CA 53.171 53.171 53.857 -0.686 RESID 28 (L): CB 46.017 46.017 43.876 2.141 RESID 28 (L): H 9.327 9.327 8.954 0.373 RESID 29 (H): N 127.677 127.677 126.047 1.630 RESID 29 (H): HA 5.853 5.853 4.920 0.933 RESID 29 (H): C 172.923 172.923 173.584 -0.661 RESID 29 (H): CA 54.771 54.771 54.506 0.265 RESID 29 (H): CB 33.458 33.458 33.188 0.270 RESID 29 (H): H 10.290 10.290 9.181 1.109 RESID 30 (G): N 113.160 113.160 111.645 1.515 RESID 30 (G): C 171.943 171.943 172.493 -0.550 RESID 30 (G): CA 44.571 44.571 43.742 0.829 RESID 30 (G): H 8.139 8.139 7.136 1.003 RESID 31 (E): N 120.770 120.770 120.804 -0.034 RESID 31 (E): HA 4.439 4.439 4.165 0.274 RESID 31 (E): C 175.805 175.805 176.543 -0.738 RESID 31 (E): CA 54.473 54.473 55.939 -1.466 RESID 31 (E): CB 32.363 32.363 31.046 1.317 RESID 31 (E): H 9.123 9.123 8.257 0.866 RESID 32 (K): N 124.597 124.597 124.209 0.388 RESID 32 (K): HA 4.025 4.025 4.171 -0.146 RESID 32 (K): C 177.819 177.819 175.971 1.848 RESID 32 (K): CA 58.269 58.269 56.519 1.750 RESID 32 (K): CB 31.874 31.874 31.617 0.257 RESID 32 (K): H 8.534 8.534 8.587 -0.053 RESID 33 (G): N 112.481 112.481 113.827 -1.346 RESID 33 (G): C 173.451 173.451 173.573 -0.122 RESID 33 (G): CA 45.072 45.072 45.857 -0.785 RESID 33 (G): H 8.855 8.855 7.887 0.968 RESID 34 (K): N 119.731 119.731 119.342 0.389 RESID 34 (K): HA 4.642 4.642 4.516 0.126 RESID 34 (K): C 176.186 176.186 175.561 0.625 RESID 34 (K): CA 54.265 54.265 56.158 -1.893 RESID 34 (K): CB 34.866 34.866 33.941 0.925 RESID 34 (K): H 7.743 7.743 8.142 -0.399 RESID 35 (L): N 125.255 125.255 121.477 3.778 RESID 35 (L): HA 4.389 4.389 4.359 0.030 RESID 35 (L): C 177.491 177.491 176.931 0.560 RESID 35 (L): CA 55.200 55.200 54.379 0.821 RESID 35 (L): CB 42.022 42.022 42.475 -0.453 RESID 35 (L): H 8.756 8.756 7.749 1.007 RESID 36 (G): N 112.190 112.190 111.253 0.937 RESID 36 (G): C 172.397 172.397 172.521 -0.124 RESID 36 (G): CA 44.812 44.812 44.725 0.087 RESID 36 (G): H 8.558 8.558 8.356 0.202 RESID 37 (Q): N 120.566 120.566 118.450 2.116 RESID 37 (Q): HA 4.956 4.956 4.603 0.353 RESID 37 (Q): C 174.373 174.373 173.433 0.940 RESID 37 (Q): CA 53.004 53.004 53.351 -0.347 RESID 37 (Q): CB 29.827 29.827 29.443 0.384 RESID 37 (Q): H 8.523 8.523 7.510 1.013 RESID 38 (Y): N 119.458 119.458 121.952 -2.494 RESID 38 (Y): HA 5.312 5.312 5.251 0.061 RESID 38 (Y): C 175.697 175.697 174.800 0.897 RESID 38 (Y): CA 55.754 55.754 56.068 -0.313 RESID 38 (Y): CB 42.509 42.509 42.963 -0.454 RESID 38 (Y): H 9.178 9.178 9.163 0.015 RESID 39 (I): N 121.489 121.489 120.724 0.765 RESID 39 (I): HA 4.543 4.543 4.652 -0.109 RESID 39 (I): C 175.660 175.660 176.601 -0.941 RESID 39 (I): CA 58.638 58.638 60.093 -1.455 RESID 39 (I): CB 34.914 34.914 37.133 -2.219 RESID 39 (I): H 9.377 9.377 8.695 0.682 RESID 40 (R): N 129.668 129.668 127.761 1.907 RESID 40 (R): HA 4.315 4.315 4.428 -0.113 RESID 40 (R): C 175.098 175.098 176.006 -0.908 RESID 40 (R): CA 56.915 56.915 57.121 -0.206 RESID 40 (R): CB 31.459 31.459 31.694 -0.235 RESID 40 (R): H 9.198 9.198 9.280 -0.082 RESID 41 (L): N 116.188 116.188 119.669 -3.481 RESID 41 (L): HA 4.361 4.361 4.665 -0.304 RESID 41 (L): C 174.101 174.101 174.308 -0.207 RESID 41 (L): CA 54.728 54.728 55.278 -0.550 RESID 41 (L): CB 45.040 45.040 45.832 -0.792 RESID 41 (L): H 7.256 7.256 7.618 -0.362 RESID 42 (V): N 126.199 126.199 124.609 1.590 RESID 42 (V): HA 4.285 4.285 4.836 -0.551 RESID 42 (V): C 175.715 175.715 175.484 0.231 RESID 42 (V): CA 61.802 61.802 60.630 1.172 RESID 42 (V): CB 32.891 32.891 34.924 -2.033 RESID 42 (V): H 8.833 8.833 8.413 0.420 RESID 43 (E): N 128.308 128.308 126.864 1.444 RESID 43 (E): HA 4.284 4.284 4.768 -0.484 RESID 43 (E): CA 54.706 54.706 53.885 0.821 RESID 43 (E): CB 27.816 27.816 29.615 -1.799 RESID 43 (E): H 9.018 9.018 8.204 0.814 RESID 44 (P): HA 4.528 4.528 4.349 0.179 RESID 44 (P): C 178.398 178.398 176.920 1.478 RESID 44 (P): CA 63.266 63.266 64.373 -1.107 RESID 44 (P): CB 31.431 31.431 31.902 -0.471 RESID 45 (G): N 113.447 113.447 107.570 5.877 RESID 45 (G): C 173.648 173.648 173.774 -0.126 RESID 45 (G): CA 45.561 45.561 44.587 0.974 RESID 45 (G): H 9.467 9.467 8.053 1.414 RESID 46 (S): N 114.357 114.357 116.620 -2.263 RESID 46 (S): HA 4.713 4.713 5.040 -0.327 RESID 46 (S): CA 57.146 57.146 55.939 1.207 RESID 46 (S): CB 64.398 64.398 64.594 -0.196 RESID 46 (S): H 7.522 7.522 7.438 0.084 RESID 47 (P): HA 4.340 4.340 4.255 0.085 RESID 47 (P): C 180.066 180.066 178.056 2.010 RESID 47 (P): CA 65.846 65.846 65.780 0.066 RESID 47 (P): CB 32.881 32.881 31.762 1.119 RESID 48 (A): N 117.519 117.519 120.116 -2.597 RESID 48 (A): HA 3.814 3.814 4.062 -0.248 RESID 48 (A): C 177.106 177.106 179.628 -2.522 RESID 48 (A): CA 55.153 55.153 55.425 -0.272 RESID 48 (A): CB 20.146 20.146 18.202 1.944 RESID 48 (A): H 8.291 8.291 8.411 -0.120 RESID 49 (E): N 120.456 120.456 119.282 1.174 RESID 49 (E): HA 3.869 3.869 4.212 -0.343 RESID 49 (E): C 181.226 181.226 178.943 2.283 RESID 49 (E): CA 59.224 59.224 59.058 0.166 RESID 49 (E): CB 29.760 29.760 29.510 0.250 RESID 49 (E): H 8.094 8.094 7.882 0.212 RESID 50 (K): N 121.041 121.041 117.300 3.741 RESID 50 (K): HA 3.967 3.967 4.100 -0.133 RESID 50 (K): C 177.623 177.623 178.683 -1.060 RESID 50 (K): CA 58.783 58.783 58.378 0.405 RESID 50 (K): CB 31.847 31.847 32.374 -0.527 RESID 50 (K): H 8.357 8.357 7.792 0.565 RESID 51 (A): N 117.268 117.268 118.062 -0.794 RESID 51 (A): HA 4.337 4.337 4.147 0.190 RESID 51 (A): C 177.655 177.655 177.377 0.278 RESID 51 (A): CA 52.161 52.161 53.158 -0.998 RESID 51 (A): CB 20.729 20.729 19.332 1.397 RESID 51 (A): H 7.724 7.724 7.921 -0.197 RESID 52 (G): N 103.239 103.239 104.450 -1.211 RESID 52 (G): C 174.931 174.931 174.131 0.800 RESID 52 (G): CA 45.068 45.068 44.599 0.469 RESID 52 (G): H 7.552 7.552 7.520 0.032 RESID 53 (L): N 120.997 120.997 122.835 -1.838 RESID 53 (L): HA 3.876 3.876 4.424 -0.548 RESID 53 (L): C 174.899 174.899 174.997 -0.098 RESID 53 (L): CA 55.206 55.206 55.173 0.033 RESID 53 (L): CB 43.550 43.550 42.833 0.717 RESID 53 (L): H 7.403 7.403 8.032 -0.629 RESID 54 (L): N 122.996 122.996 125.158 -2.162 RESID 54 (L): HA 4.542 4.542 4.712 -0.170 RESID 54 (L): C 176.168 176.168 177.762 -1.594 RESID 54 (L): CA 52.995 52.995 52.937 0.058 RESID 54 (L): CB 45.607 45.607 44.358 1.249 RESID 54 (L): H 8.535 8.535 9.313 -0.778 RESID 55 (A): N 122.344 122.344 124.211 -1.867 RESID 55 (A): HA 3.805 3.805 4.317 -0.512 RESID 55 (A): C 179.341 179.341 176.870 2.471 RESID 55 (A): CA 53.015 53.015 52.234 0.781 RESID 55 (A): CB 17.146 17.146 17.519 -0.373 RESID 55 (A): H 8.555 8.555 8.699 -0.144 RESID 56 (G): N 112.777 112.777 106.608 6.169 RESID 56 (G): C 174.482 174.482 173.464 1.018 RESID 56 (G): CA 44.184 44.184 45.096 -0.912 RESID 56 (G): H 9.495 9.495 7.816 1.679 RESID 57 (D): N 122.340 122.340 121.011 1.329 RESID 57 (D): HA 4.575 4.575 5.020 -0.445 RESID 57 (D): C 174.582 174.582 174.483 0.099 RESID 57 (D): CA 55.324 55.324 53.605 1.719 RESID 57 (D): CB 41.985 41.985 42.827 -0.842 RESID 57 (D): H 7.976 7.976 7.590 0.386 RESID 58 (R): N 121.851 121.851 121.100 0.751 RESID 58 (R): HA 4.275 4.275 4.784 -0.509 RESID 58 (R): C 175.555 175.555 174.957 0.598 RESID 58 (R): CA 54.714 54.714 55.023 -0.309 RESID 58 (R): CB 32.425 32.425 32.419 0.006 RESID 58 (R): H 8.610 8.610 8.875 -0.265 RESID 59 (L): N 126.363 126.363 128.432 -2.069 RESID 59 (L): HA 4.106 4.106 4.630 -0.524 RESID 59 (L): C 174.627 174.627 175.857 -1.230 RESID 59 (L): CA 55.236 55.236 54.918 0.318 RESID 59 (L): CB 43.028 43.028 42.831 0.197 RESID 59 (L): H 8.143 8.143 8.085 0.058 RESID 60 (V): N 124.045 124.045 121.941 2.104 RESID 60 (V): HA 3.983 3.983 4.317 -0.334 RESID 60 (V): CA 63.831 63.831 63.205 0.626 RESID 60 (V): CB 33.328 33.328 33.294 0.034 RESID 60 (V): H 8.830 8.830 8.759 0.071 RESID 61 (E): N 112.667 112.667 116.626 -3.959 RESID 61 (E): HA 5.247 5.247 5.050 0.197 RESID 61 (E): C 175.760 175.760 174.528 1.232 RESID 61 (E): CA 54.229 54.229 54.699 -0.470 RESID 61 (E): CB 34.470 34.470 33.800 0.670 RESID 61 (E): H 7.392 7.392 7.578 -0.186 RESID 62 (V): N 118.225 118.225 120.587 -2.362 RESID 62 (V): HA 4.371 4.371 4.926 -0.555 RESID 62 (V): C 175.624 175.624 176.039 -0.415 RESID 62 (V): CA 60.751 60.751 59.961 0.790 RESID 62 (V): CB 33.419 33.419 33.349 0.070 RESID 62 (V): H 8.380 8.380 8.852 -0.472 RESID 63 (N): N 129.457 129.457 128.360 1.097 RESID 63 (N): HA 4.239 4.239 4.345 -0.106 RESID 63 (N): C 175.094 175.094 175.039 0.055 RESID 63 (N): CA 53.686 53.686 54.523 -0.837 RESID 63 (N): CB 36.478 36.478 37.136 -0.659 RESID 63 (N): H 9.930 9.930 9.574 0.356 RESID 64 (G): N 103.246 103.246 102.876 0.370 RESID 64 (G): C 173.319 173.319 173.641 -0.322 RESID 64 (G): CA 45.111 45.111 44.999 0.112 RESID 64 (G): H 9.290 9.290 8.753 0.537 RESID 65 (E): N 119.126 119.126 121.223 -2.097 RESID 65 (E): HA 4.544 4.544 4.541 0.003 RESID 65 (E): C 175.098 175.098 174.749 0.349 RESID 65 (E): CA 53.736 53.736 54.325 -0.589 RESID 65 (E): CB 30.595 30.595 31.398 -0.803 RESID 65 (E): H 7.565 7.565 7.821 -0.256 RESID 66 (N): N 123.554 123.554 122.182 1.372 RESID 66 (N): HA 4.731 4.731 4.702 0.029 RESID 66 (N): C 176.386 176.386 176.209 0.177 RESID 66 (N): CA 55.267 55.267 53.904 1.363 RESID 66 (N): CB 39.512 39.512 38.965 0.547 RESID 66 (N): H 8.960 8.960 8.876 0.084 RESID 67 (V): N 117.681 117.681 118.143 -0.462 RESID 67 (V): HA 4.567 4.567 4.524 0.043 RESID 67 (V): C 177.518 177.518 177.082 0.436 RESID 67 (V): CA 59.860 59.860 61.467 -1.607 RESID 67 (V): CB 31.309 31.309 32.552 -1.243 RESID 67 (V): H 8.240 8.240 8.841 -0.601 RESID 68 (E): N 122.692 122.692 123.584 -0.892 RESID 68 (E): HA 3.924 3.924 3.975 -0.051 RESID 68 (E): C 177.582 177.582 177.095 0.487 RESID 68 (E): CA 60.042 60.042 60.065 -0.023 RESID 68 (E): CB 30.867 30.867 29.635 1.232 RESID 68 (E): H 8.579 8.579 7.661 0.918 RESID 69 (K): N 114.612 114.612 114.949 -0.337 RESID 69 (K): HA 4.518 4.518 4.304 0.214 RESID 69 (K): C 176.553 176.553 176.104 0.449 RESID 69 (K): CA 54.763 54.763 55.792 -1.029 RESID 69 (K): CB 31.805 31.805 31.661 0.144 RESID 69 (K): H 8.743 8.743 8.211 0.532 RESID 70 (E): N 119.969 119.969 119.674 0.295 RESID 70 (E): HA 4.366 4.366 4.410 -0.044 RESID 70 (E): C 176.404 176.404 176.328 0.076 RESID 70 (E): CA 56.249 56.249 55.511 0.738 RESID 70 (E): CB 31.382 31.382 30.769 0.613 RESID 70 (E): H 6.975 6.975 7.473 -0.498 RESID 71 (T): N 110.273 110.273 111.525 -1.252 RESID 71 (T): HA 4.282 4.282 4.416 -0.134 RESID 71 (T): C 174.855 174.855 175.779 -0.924 RESID 71 (T): CA 60.333 60.333 61.852 -1.519 RESID 71 (T): CB 71.349 71.349 70.334 1.015 RESID 71 (T): H 8.671 8.671 8.325 0.346 RESID 72 (H): N 119.968 119.968 121.730 -1.762 RESID 72 (H): HA 3.553 3.553 4.110 -0.557 RESID 72 (H): C 176.331 176.331 177.320 -0.989 RESID 72 (H): CA 60.813 60.813 60.494 0.319 RESID 72 (H): CB 28.810 28.810 29.769 -0.959 RESID 72 (H): H 8.816 8.816 8.810 0.006 RESID 73 (Q): N 114.321 114.321 117.622 -3.301 RESID 73 (Q): HA 3.821 3.821 3.844 -0.023 RESID 73 (Q): C 179.103 179.103 178.275 0.828 RESID 73 (Q): CA 58.770 58.770 58.673 0.097 RESID 73 (Q): CB 27.836 27.836 27.949 -0.113 RESID 73 (Q): H 8.626 8.626 8.503 0.123 RESID 74 (Q): N 120.108 120.108 118.666 1.442 RESID 74 (Q): HA 3.899 3.899 4.078 -0.179 RESID 74 (Q): C 179.352 179.352 178.769 0.583 RESID 74 (Q): CA 58.766 58.766 58.155 0.611 RESID 74 (Q): CB 28.701 28.701 28.624 0.077 RESID 74 (Q): H 7.695 7.695 7.603 0.092 RESID 75 (V): N 121.568 121.568 119.712 1.856 RESID 75 (V): HA 3.282 3.282 3.679 -0.397 RESID 75 (V): C 177.727 177.727 177.642 0.085 RESID 75 (V): CA 67.876 67.876 66.825 1.052 RESID 75 (V): CB 30.827 30.827 31.372 -0.545 RESID 75 (V): H 8.219 8.219 8.506 -0.287 RESID 76 (V): N 119.965 119.965 118.906 1.059 RESID 76 (V): HA 3.118 3.118 3.647 -0.529 RESID 76 (V): C 178.072 178.072 177.821 0.251 RESID 76 (V): CA 67.384 67.384 66.642 0.742 RESID 76 (V): CB 31.370 31.370 31.357 0.013 RESID 76 (V): H 8.412 8.412 7.195 1.217 RESID 77 (S): N 113.752 113.752 116.113 -2.361 RESID 77 (S): HA 3.993 3.993 4.088 -0.095 RESID 77 (S): C 177.038 177.038 176.876 0.162 RESID 77 (S): CA 62.262 62.262 61.656 0.606 RESID 77 (S): CB 62.275 62.275 62.834 -0.559 RESID 77 (S): H 8.079 8.079 7.711 0.368 RESID 78 (R): N 120.883 120.883 120.862 0.021 RESID 78 (R): HA 3.965 3.965 4.093 -0.128 RESID 78 (R): C 179.352 179.352 178.475 0.877 RESID 78 (R): CA 59.252 59.252 58.301 0.951 RESID 78 (R): CB 30.790 30.790 29.850 0.940 RESID 78 (R): H 7.671 7.671 7.782 -0.111 RESID 79 (I): N 118.977 118.977 117.793 1.184 RESID 79 (I): HA 3.470 3.470 3.833 -0.363 RESID 79 (I): C 178.670 178.670 177.845 0.825 RESID 79 (I): CA 65.299 65.299 64.787 0.512 RESID 79 (I): CB 37.464 37.464 37.808 -0.344 RESID 79 (I): H 7.947 7.947 7.593 0.354 RESID 80 (R): N 119.197 119.197 119.072 0.125 RESID 80 (R): HA 4.078 4.078 4.180 -0.102 RESID 80 (R): C 177.587 177.587 178.495 -0.908 RESID 80 (R): CA 59.267 59.267 59.001 0.266 RESID 80 (R): CB 29.871 29.871 29.890 -0.019 RESID 80 (R): H 8.626 8.626 8.232 0.394 RESID 81 (A): N 119.014 119.014 120.725 -1.711 RESID 81 (A): HA 4.065 4.065 4.212 -0.147 RESID 81 (A): C 177.945 177.945 177.530 0.415 RESID 81 (A): CA 53.214 53.214 53.041 0.173 RESID 81 (A): CB 18.517 18.517 18.705 -0.188 RESID 81 (A): H 7.569 7.569 7.524 0.045 RESID 82 (A): N 120.835 120.835 120.575 0.260 RESID 82 (A): HA 4.273 4.273 4.331 -0.058 RESID 82 (A): C 177.427 177.427 177.401 0.026 RESID 82 (A): CA 51.901 51.901 51.785 0.116 RESID 82 (A): CB 18.111 18.111 20.133 -2.022 RESID 82 (A): H 7.115 7.115 7.256 -0.141 RESID 83 (L): N 121.263 121.263 122.926 -1.663 RESID 83 (L): HA 4.057 4.057 4.134 -0.077 RESID 83 (L): C 177.409 177.409 178.456 -1.047 RESID 83 (L): CA 56.741 56.741 57.702 -0.961 RESID 83 (L): CB 40.740 40.740 42.131 -1.391 RESID 83 (L): H 8.294 8.294 8.973 -0.679 RESID 84 (N): N 115.770 115.770 115.795 -0.025 RESID 84 (N): HA 4.553 4.553 4.756 -0.203 RESID 84 (N): C 173.694 173.694 174.169 -0.475 RESID 84 (N): CA 54.743 54.743 53.856 0.887 RESID 84 (N): CB 39.481 39.481 39.191 0.290 RESID 84 (N): H 8.640 8.640 8.498 0.142 RESID 85 (A): N 124.521 124.521 122.369 2.152 RESID 85 (A): HA 5.087 5.087 5.550 -0.463 RESID 85 (A): C 175.479 175.479 175.190 0.289 RESID 85 (A): CA 52.153 52.153 50.942 1.211 RESID 85 (A): CB 21.567 21.567 21.760 -0.193 RESID 85 (A): H 7.873 7.873 7.415 0.458 RESID 86 (V): N 116.035 116.035 120.468 -4.433 RESID 86 (V): HA 4.598 4.598 4.361 0.237 RESID 86 (V): C 171.617 171.617 173.542 -1.925 RESID 86 (V): CA 60.246 60.246 60.093 0.153 RESID 86 (V): CB 34.936 34.936 35.649 -0.713 RESID 86 (V): H 8.375 8.375 8.788 -0.413 RESID 87 (R): N 125.113 125.113 127.491 -2.378 RESID 87 (R): HA 5.124 5.124 4.854 0.270 RESID 87 (R): C 175.443 175.443 175.191 0.252 RESID 87 (R): CA 53.954 53.954 54.927 -0.973 RESID 87 (R): CB 31.368 31.368 31.056 0.312 RESID 87 (R): H 8.364 8.364 9.520 -1.156 RESID 88 (L): N 125.068 125.068 125.889 -0.821 RESID 88 (L): HA 5.019 5.019 4.974 0.045 RESID 88 (L): C 173.992 173.992 174.994 -1.002 RESID 88 (L): CA 52.189 52.189 53.531 -1.342 RESID 88 (L): CB 43.415 43.415 44.212 -0.797 RESID 88 (L): H 9.182 9.182 9.180 0.002 RESID 89 (L): N 127.397 127.397 127.422 -0.025 RESID 89 (L): HA 5.227 5.227 4.751 0.476 RESID 89 (L): C 175.769 175.769 174.774 0.995 RESID 89 (L): CA 53.724 53.724 53.452 0.272 RESID 89 (L): CB 42.546 42.546 44.495 -1.950 RESID 89 (L): H 8.591 8.591 8.253 0.338 RESID 90 (V): N 120.166 120.166 122.441 -2.275 RESID 90 (V): HA 5.445 5.445 5.153 0.292 RESID 90 (V): C 174.200 174.200 173.665 0.535 RESID 90 (V): CA 58.126 58.126 59.711 -1.585 RESID 90 (V): CB 36.971 36.971 35.310 1.661 RESID 90 (V): H 9.062 9.062 8.061 1.001 RESID 91 (V): N 111.939 111.939 120.731 -8.792 RESID 91 (V): HA 4.794 4.794 4.397 0.397 RESID 91 (V): C 174.210 174.210 174.045 0.165 RESID 91 (V): CA 59.026 59.026 59.842 -0.815 RESID 91 (V): CB 35.509 35.509 35.452 0.057 RESID 91 (V): H 8.121 8.121 8.219 -0.098 RESID 92 (D): N 126.604 126.604 130.664 -4.060 RESID 92 (D): HA 4.994 4.994 4.946 0.048 RESID 92 (D): CA 53.200 53.200 54.595 -1.395 RESID 92 (D): CB 39.975 39.975 41.096 -1.121 RESID 92 (D): H 7.857 7.857 8.998 -1.141 RESID 93 (P): HA 4.437 4.437 4.322 0.115 RESID 93 (P): C 179.468 179.468 177.936 1.532 RESID 93 (P): CA 66.369 66.369 65.098 1.271 RESID 93 (P): CB 32.372 32.372 31.935 0.437 RESID 94 (E): N 119.397 119.397 117.817 1.580 RESID 94 (E): HA 4.079 4.079 4.063 0.016 RESID 94 (E): C 179.450 179.450 178.410 1.040 RESID 94 (E): CA 59.302 59.302 59.721 -0.420 RESID 94 (E): CB 28.833 28.833 28.881 -0.048 RESID 94 (E): H 8.185 8.185 8.779 -0.594 RESID 95 (T): N 120.938 120.938 115.788 5.150 RESID 95 (T): HA 3.761 3.761 4.109 -0.348 RESID 95 (T): C 175.931 175.931 176.273 -0.342 RESID 95 (T): CA 65.877 65.877 66.143 -0.266 RESID 95 (T): CB 67.036 67.036 68.609 -1.573 RESID 95 (T): H 8.387 8.387 7.372 1.015 RESID 96 (D): N 120.544 120.544 121.536 -0.992 RESID 96 (D): HA 4.262 4.262 4.289 -0.027 RESID 96 (D): C 178.452 178.452 178.048 0.404 RESID 96 (D): CA 56.244 56.244 57.819 -1.575 RESID 96 (D): CB 41.033 41.033 41.010 0.023 RESID 96 (D): H 8.462 8.462 8.710 -0.248 RESID 97 (E): N 117.133 117.133 118.511 -1.378 RESID 97 (E): HA 3.894 3.894 3.971 -0.077 RESID 97 (E): C 178.833 178.833 178.640 0.193 RESID 97 (E): CA 59.252 59.252 59.236 0.016 RESID 97 (E): CB 29.283 29.283 29.500 -0.216 RESID 97 (E): H 7.725 7.725 7.967 -0.242 RESID 98 (Q): N 118.645 118.645 119.751 -1.106 RESID 98 (Q): HA 4.017 4.017 4.103 -0.086 RESID 98 (Q): C 178.799 178.799 178.129 0.670 RESID 98 (Q): CA 58.287 58.287 58.425 -0.138 RESID 98 (Q): CB 27.844 27.844 28.033 -0.189 RESID 98 (Q): H 7.770 7.770 7.645 0.125 RESID 99 (L): N 119.110 119.110 119.784 -0.674 RESID 99 (L): HA 3.957 3.957 4.046 -0.089 RESID 99 (L): C 179.667 179.667 179.511 0.156 RESID 99 (L): CA 57.792 57.792 58.184 -0.392 RESID 99 (L): CB 39.926 39.926 40.932 -1.006 RESID 99 (L): H 8.608 8.608 7.849 0.759 RESID 100 (Q): N 118.449 118.449 117.648 0.801 RESID 100 (Q): HA 4.035 4.035 3.958 0.077 RESID 100 (Q): C 179.787 179.787 178.276 1.511 RESID 100 (Q): CA 58.304 58.304 59.120 -0.816 RESID 100 (Q): CB 27.761 27.761 28.431 -0.670 RESID 100 (Q): H 8.234 8.234 8.283 -0.049 RESID 101 (K): N 120.180 120.180 118.651 1.529 RESID 101 (K): HA 3.977 3.977 4.106 -0.129 RESID 101 (K): C 178.543 178.543 178.878 -0.335 RESID 101 (K): CA 58.785 58.785 58.148 0.637 RESID 101 (K): CB 31.883 31.883 31.837 0.046 RESID 101 (K): H 7.828 7.828 7.432 0.396 RESID 102 (L): N 117.630 117.630 117.524 0.106 RESID 102 (L): HA 4.200 4.200 4.028 0.172 RESID 102 (L): C 177.569 177.569 178.529 -0.960 RESID 102 (L): CA 55.217 55.217 56.540 -1.323 RESID 102 (L): CB 43.026 43.026 42.249 0.777 RESID 102 (L): H 7.566 7.566 7.864 -0.298 RESID 103 (G): N 108.792 108.792 106.147 2.645 RESID 103 (G): C 174.645 174.645 174.774 -0.129 RESID 103 (G): CA 45.653 45.653 45.271 0.382 RESID 103 (G): H 7.876 7.876 8.130 -0.254 RESID 104 (V): N 120.385 120.385 122.012 -1.627 RESID 104 (V): HA 3.886 3.886 4.100 -0.214 RESID 104 (V): C 175.370 175.370 176.090 -0.720 RESID 104 (V): CA 61.915 61.915 62.062 -0.147 RESID 104 (V): CB 32.873 32.873 32.697 0.176 RESID 104 (V): H 7.764 7.764 7.647 0.117 RESID 105 (Q): N 124.948 124.948 129.594 -4.646 RESID 105 (Q): HA 4.176 4.176 4.296 -0.120 RESID 105 (Q): CA 55.699 55.699 55.593 0.106 RESID 105 (Q): CB 28.826 28.826 26.821 2.005 RESID 105 (Q): H 8.291 8.291 8.935 -0.644 RESID 106 (V): HA 3.509 3.509 3.690 -0.181 RESID 106 (V): CA 64.391 64.391 64.940 -0.549 RESID 106 (V): CB 30.336 30.336 32.124 -1.788 RESID 106 (V): H 8.579 8.579 7.952 0.627 RESID 108 (E): HA 3.638 3.638 4.462 -0.824 RESID 108 (E): CA 59.799 59.799 57.539 2.260 RESID 108 (E): CB 29.305 29.305 31.635 -2.330 RESID 108 (E): H 8.603 8.603 7.680 0.923 RESID 110 (L): HA 4.090 4.090 4.169 -0.079 RESID 110 (L): C 177.927 177.927 178.927 -1.000 RESID 110 (L): CA 56.263 56.263 56.901 -0.638 RESID 110 (L): CB 41.992 41.992 41.869 0.123 RESID 111 (L): N 116.789 116.789 121.216 -4.427 RESID 111 (L): HA 4.130 4.130 4.078 0.052 RESID 111 (L): C 177.641 177.641 178.030 -0.389 RESID 111 (L): CA 55.736 55.736 57.216 -1.480 RESID 111 (L): CB 41.020 41.020 42.157 -1.137 RESID 111 (L): H 7.857 7.857 7.582 0.275 RESID 112 (R): N 119.089 119.089 116.887 2.202 RESID 112 (R): HA 4.211 4.211 4.414 -0.203 RESID 112 (R): C 176.289 176.289 175.255 1.034 RESID 112 (R): CA 55.717 55.717 55.262 0.455 RESID 112 (R): CB 30.340 30.340 29.731 0.609 RESID 112 (R): H 7.568 7.568 7.659 -0.091 RESID 113 (A): N 123.800 123.800 121.220 2.580 RESID 113 (A): HA 4.187 4.187 4.039 0.148 RESID 113 (A): C 177.826 177.826 176.327 1.499 RESID 113 (A): CA 52.678 52.678 52.419 0.259 RESID 113 (A): CB 18.661 18.661 18.564 0.097 RESID 113 (A): H 7.999 7.999 7.531 0.468 RESID 114 (Q): N 118.539 118.539 119.447 -0.908 RESID 114 (Q): HA 4.204 4.204 4.262 -0.058 RESID 114 (Q): C 175.858 175.858 175.703 0.155 RESID 114 (Q): CA 55.594 55.594 55.613 -0.019 RESID 114 (Q): CB 28.815 28.815 29.558 -0.743 RESID 114 (Q): H 8.175 8.175 8.243 -0.068 RESID 115 (E): N 121.621 121.621 121.162 0.459 RESID 115 (E): HA 4.179 4.179 4.197 -0.018 RESID 115 (E): C 175.680 175.680 176.315 -0.635 RESID 115 (E): CA 55.746 55.746 56.778 -1.032 RESID 115 (E): CB 30.081 30.081 29.744 0.337 RESID 115 (E): H 8.218 8.218 8.351 -0.133 RESID 116 (A): N 126.459 126.459 126.459 0.000 RESID 116 (A): HA 4.502 4.502 4.215 0.287 RESID 116 (A): CA 50.149 50.149 52.007 -1.858 RESID 116 (A): CB 17.669 17.669 17.644 0.025 RESID 116 (A): H 8.315 8.315 8.382 -0.067 RESID 117 (P): HA 4.353 4.353 4.526 -0.173 RESID 117 (P): C 177.623 177.623 176.460 1.163 RESID 117 (P): CA 62.951 62.951 62.760 0.192 RESID 117 (P): CB 31.804 31.804 31.251 0.553 RESID 118 (G): N 109.255 109.255 112.219 -2.964 RESID 118 (G): C 173.915 173.915 174.460 -0.545 RESID 118 (G): CA 45.057 45.057 45.176 -0.119 RESID 118 (G): H 8.468 8.468 8.307 0.161 RESID 119 (Q): N 120.016 120.016 119.201 0.815 RESID 119 (Q): HA 4.264 4.264 4.624 -0.360 RESID 119 (Q): C 174.735 174.735 176.624 -1.889 RESID 119 (Q): CA 55.213 55.213 55.904 -0.690 RESID 119 (Q): CB 29.309 29.309 30.264 -0.955 RESID 119 (Q): H 8.132 8.132 8.709 -0.577 N HA C CA CB H RESID 6 (D): 5.473 -0.063 ----- -0.637 -2.026 0.113 RESID 7 (P): ----- -0.047 -0.254 0.810 -0.699 ----- RESID 8 (F): -1.930 0.154 -0.164 -0.817 0.895 -0.336 RESID 9 (T): -2.747 0.024 -2.533 -1.089 -0.437 -0.261 RESID 10 (M): -1.686 0.238 ----- -4.911 ----- -1.012 RESID 11 (L): ----- 0.561 ----- -1.989 3.833 ----- RESID 12 (P): ----- 0.211 -2.822 -0.505 -0.497 ----- RESID 13 (R): -2.497 -0.135 -1.591 -0.492 0.457 0.017 RESID 14 (L): -0.053 0.386 -0.317 -1.392 -0.036 0.168 RESID 15 (C): 0.430 0.055 -0.186 -0.939 0.723 0.295 RESID 16 (C): -1.797 -0.656 -1.546 -0.217 -0.489 0.335 RESID 17 (L): -4.050 -0.018 0.235 1.255 -0.331 -0.175 RESID 18 (E): 1.402 -0.404 -0.902 0.242 -1.223 -0.306 RESID 19 (K): -0.318 -1.185 0.164 2.883 0.446 -0.272 RESID 20 (G): -3.140 ----- ----- -1.157 ----- -1.948 RESID 21 (P): ----- -0.180 1.165 1.709 1.631 ----- RESID 22 (N): -1.257 0.705 0.927 -3.115 0.880 -0.048 RESID 23 (G): 3.787 ----- 2.679 -0.857 ----- -0.039 RESID 24 (Y): 8.729 -0.833 0.558 3.326 -1.158 3.218 RESID 25 (G): 3.642 ----- 0.398 1.042 ----- 2.144 RESID 26 (F): -2.277 0.108 -2.246 -0.499 -0.122 0.586 RESID 27 (H): -0.715 1.072 0.400 -0.312 -0.124 -0.609 RESID 28 (L): 0.559 0.220 0.121 -0.686 2.141 0.373 RESID 29 (H): 1.630 0.933 -0.661 0.265 0.270 1.109 RESID 30 (G): 1.515 ----- -0.550 0.829 ----- 1.003 RESID 31 (E): -0.034 0.274 -0.738 -1.466 1.317 0.866 RESID 32 (K): 0.388 -0.146 1.848 1.750 0.257 -0.053 RESID 33 (G): -1.346 ----- -0.122 -0.785 ----- 0.968 RESID 34 (K): 0.389 0.126 0.625 -1.893 0.925 -0.399 RESID 35 (L): 3.778 0.030 0.560 0.821 -0.453 1.007 RESID 36 (G): 0.937 ----- -0.124 0.087 ----- 0.202 RESID 37 (Q): 2.116 0.353 0.940 -0.347 0.384 1.013 RESID 38 (Y): -2.494 0.061 0.897 -0.313 -0.454 0.015 RESID 39 (I): 0.765 -0.109 -0.941 -1.455 -2.219 0.682 RESID 40 (R): 1.907 -0.113 -0.908 -0.206 -0.235 -0.082 RESID 41 (L): -3.481 -0.304 -0.207 -0.550 -0.792 -0.362 RESID 42 (V): 1.590 -0.551 0.231 1.172 -2.033 0.420 RESID 43 (E): 1.444 -0.484 ----- 0.821 -1.799 0.814 RESID 44 (P): ----- 0.179 1.478 -1.107 -0.471 ----- RESID 45 (G): 5.877 ----- -0.126 0.974 ----- 1.414 RESID 46 (S): -2.263 -0.327 ----- 1.207 -0.196 0.084 RESID 47 (P): ----- 0.085 2.010 0.066 1.119 ----- RESID 48 (A): -2.597 -0.248 -2.522 -0.272 1.944 -0.120 RESID 49 (E): 1.174 -0.343 2.283 0.166 0.250 0.212 RESID 50 (K): 3.741 -0.133 -1.060 0.405 -0.527 0.565 RESID 51 (A): -0.794 0.190 0.278 -0.998 1.397 -0.197 RESID 52 (G): -1.211 ----- 0.800 0.469 ----- 0.032 RESID 53 (L): -1.838 -0.548 -0.098 0.033 0.717 -0.629 RESID 54 (L): -2.162 -0.170 -1.594 0.058 1.249 -0.778 RESID 55 (A): -1.867 -0.512 2.471 0.781 -0.373 -0.144 RESID 56 (G): 6.169 ----- 1.018 -0.912 ----- 1.679 RESID 57 (D): 1.329 -0.445 0.099 1.719 -0.842 0.386 RESID 58 (R): 0.751 -0.509 0.598 -0.309 0.006 -0.265 RESID 59 (L): -2.069 -0.524 -1.230 0.318 0.197 0.058 RESID 60 (V): 2.104 -0.334 ----- 0.626 0.034 0.071 RESID 61 (E): -3.959 0.197 1.232 -0.470 0.670 -0.186 RESID 62 (V): -2.362 -0.555 -0.415 0.790 0.070 -0.472 RESID 63 (N): 1.097 -0.106 0.055 -0.837 -0.659 0.356 RESID 64 (G): 0.370 ----- -0.322 0.112 ----- 0.537 RESID 65 (E): -2.097 0.003 0.349 -0.589 -0.803 -0.256 RESID 66 (N): 1.372 0.029 0.177 1.363 0.547 0.084 RESID 67 (V): -0.462 0.043 0.436 -1.607 -1.243 -0.601 RESID 68 (E): -0.892 -0.051 0.487 -0.023 1.232 0.918 RESID 69 (K): -0.337 0.214 0.449 -1.029 0.144 0.532 RESID 70 (E): 0.295 -0.044 0.076 0.738 0.613 -0.498 RESID 71 (T): -1.252 -0.134 -0.924 -1.519 1.015 0.346 RESID 72 (H): -1.762 -0.557 -0.989 0.319 -0.959 0.006 RESID 73 (Q): -3.301 -0.023 0.828 0.097 -0.113 0.123 RESID 74 (Q): 1.442 -0.179 0.583 0.611 0.077 0.092 RESID 75 (V): 1.856 -0.397 0.085 1.052 -0.545 -0.287 RESID 76 (V): 1.059 -0.529 0.251 0.742 0.013 1.217 RESID 77 (S): -2.361 -0.095 0.162 0.606 -0.559 0.368 RESID 78 (R): 0.021 -0.128 0.877 0.951 0.940 -0.111 RESID 79 (I): 1.184 -0.363 0.825 0.512 -0.344 0.354 RESID 80 (R): 0.125 -0.102 -0.908 0.266 -0.019 0.394 RESID 81 (A): -1.711 -0.147 0.415 0.173 -0.188 0.045 RESID 82 (A): 0.260 -0.058 0.026 0.116 -2.022 -0.141 RESID 83 (L): -1.663 -0.077 -1.047 -0.961 -1.391 -0.679 RESID 84 (N): -0.025 -0.203 -0.475 0.887 0.290 0.142 RESID 85 (A): 2.152 -0.463 0.289 1.211 -0.193 0.458 RESID 86 (V): -4.433 0.237 -1.925 0.153 -0.713 -0.413 RESID 87 (R): -2.378 0.270 0.252 -0.973 0.312 -1.156 RESID 88 (L): -0.821 0.045 -1.002 -1.342 -0.797 0.002 RESID 89 (L): -0.025 0.476 0.995 0.272 -1.950 0.338 RESID 90 (V): -2.275 0.292 0.535 -1.585 1.661 1.001 RESID 91 (V): -8.792 0.397 0.165 -0.815 0.057 -0.098 RESID 92 (D): -4.060 0.048 ----- -1.395 -1.121 -1.141 RESID 93 (P): ----- 0.115 1.532 1.271 0.437 ----- RESID 94 (E): 1.580 0.016 1.040 -0.420 -0.048 -0.594 RESID 95 (T): 5.150 -0.348 -0.342 -0.266 -1.573 1.015 RESID 96 (D): -0.992 -0.027 0.404 -1.575 0.023 -0.248 RESID 97 (E): -1.378 -0.077 0.193 0.016 -0.216 -0.242 RESID 98 (Q): -1.106 -0.086 0.670 -0.138 -0.189 0.125 RESID 99 (L): -0.674 -0.089 0.156 -0.392 -1.006 0.759 RESID 100 (Q): 0.801 0.077 1.511 -0.816 -0.670 -0.049 RESID 101 (K): 1.529 -0.129 -0.335 0.637 0.046 0.396 RESID 102 (L): 0.106 0.172 -0.960 -1.323 0.777 -0.298 RESID 103 (G): 2.645 ----- -0.129 0.382 ----- -0.254 RESID 104 (V): -1.627 -0.214 -0.720 -0.147 0.176 0.117 RESID 105 (Q): -4.646 -0.120 ----- 0.106 2.005 -0.644 RESID 106 (V): ----- -0.181 ----- -0.549 -1.788 0.627 RESID 108 (E): ----- -0.824 ----- 2.260 -2.330 0.923 RESID 110 (L): ----- -0.079 -1.000 -0.638 0.123 ----- RESID 111 (L): -4.427 0.052 -0.389 -1.480 -1.137 0.275 RESID 112 (R): 2.202 -0.203 1.034 0.455 0.609 -0.091 RESID 113 (A): 2.580 0.148 1.499 0.259 0.097 0.468 RESID 114 (Q): -0.908 -0.058 0.155 -0.019 -0.743 -0.068 RESID 115 (E): 0.459 -0.018 -0.635 -1.032 0.337 -0.133 RESID 116 (A): 0.000 0.287 ----- -1.858 0.025 -0.067 RESID 117 (P): ----- -0.173 1.163 0.192 0.553 ----- RESID 118 (G): -2.964 ----- -0.545 -0.119 ----- 0.161 RESID 119 (Q): 0.815 -0.360 -1.889 -0.690 -0.955 -0.577 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 102 Average Difference: 0.174 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 125 Average Difference: 0.051 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 101 Average Difference: -0.042 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 113 Average Difference: 0.120 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 100 Average Difference: 0.084 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 104 Average Difference: -0.147 +/- 0.679 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 116.463 3.138 RESID 5 (I): HA 4.101 4.101 4.560 -0.459 RESID 5 (I): C 175.692 175.692 173.850 1.842 RESID 5 (I): CA 60.746 60.746 59.483 1.263 RESID 5 (I): CB 38.717 38.717 39.503 -0.786 RESID 5 (I): H 8.390 8.390 7.839 0.551 RESID 6 (D): N 126.481 126.481 120.883 5.598 RESID 6 (D): HA 4.713 4.713 4.866 -0.153 RESID 6 (D): CA 52.304 52.304 51.315 0.989 RESID 6 (D): CB 40.580 40.580 42.004 -1.424 RESID 6 (D): H 8.415 8.415 8.148 0.267 RESID 7 (P): HA 4.194 4.194 4.068 0.126 RESID 7 (P): C 176.460 176.460 176.680 -0.220 RESID 7 (P): CA 63.261 63.261 63.108 0.153 RESID 7 (P): CB 31.612 31.612 32.154 -0.542 RESID 8 (F): N 117.739 117.739 122.643 -4.904 RESID 8 (F): HA 4.587 4.587 4.448 0.139 RESID 8 (F): C 175.623 175.623 176.375 -0.752 RESID 8 (F): CA 57.296 57.296 58.715 -1.419 RESID 8 (F): CB 38.487 38.487 37.706 0.781 RESID 8 (F): H 8.019 8.019 8.455 -0.436 RESID 9 (T): N 112.187 112.187 117.941 -5.754 RESID 9 (T): HA 4.394 4.394 4.290 0.104 RESID 9 (T): C 173.216 173.216 174.191 -0.975 RESID 9 (T): CA 60.973 60.973 62.952 -1.979 RESID 9 (T): CB 69.430 69.430 69.718 -0.288 RESID 9 (T): H 7.963 7.963 8.162 -0.199 RESID 10 (M): N 121.050 121.050 123.044 -1.994 RESID 10 (M): HA 4.353 4.353 4.586 -0.233 RESID 10 (M): CA 52.458 52.458 55.070 -2.612 RESID 10 (M): H 7.656 7.656 7.949 -0.293 RESID 11 (L): HA 4.733 4.733 4.832 -0.099 RESID 11 (L): CA 52.556 52.556 49.927 2.629 RESID 11 (L): CB 44.033 44.033 40.744 3.289 RESID 12 (P): HA 4.651 4.651 4.465 0.186 RESID 12 (P): C 173.267 173.267 176.673 -3.406 RESID 12 (P): CA 62.345 62.345 62.575 -0.230 RESID 12 (P): CB 31.887 31.887 32.050 -0.163 RESID 13 (R): N 117.934 117.934 122.437 -4.503 RESID 13 (R): HA 4.459 4.459 4.652 -0.193 RESID 13 (R): C 173.541 173.541 175.393 -1.852 RESID 13 (R): CA 54.258 54.258 54.578 -0.320 RESID 13 (R): CB 32.391 32.391 31.245 1.146 RESID 13 (R): H 8.537 8.537 8.642 -0.105 RESID 14 (L): N 124.983 124.983 125.868 -0.885 RESID 14 (L): HA 4.821 4.821 4.457 0.364 RESID 14 (L): C 176.077 176.077 175.830 0.247 RESID 14 (L): CA 53.090 53.090 54.525 -1.435 RESID 14 (L): CB 42.526 42.526 42.696 -0.170 RESID 14 (L): H 8.613 8.613 8.608 0.005 RESID 15 (C): N 127.290 127.290 127.059 0.231 RESID 15 (C): HA 4.615 4.615 4.526 0.089 RESID 15 (C): C 173.593 173.593 173.943 -0.350 RESID 15 (C): CA 57.788 57.788 58.440 -0.652 RESID 15 (C): CB 29.344 29.344 27.392 1.952 RESID 15 (C): H 9.221 9.221 8.505 0.716 RESID 16 (C): N 125.599 125.599 127.018 -1.419 RESID 16 (C): HA 4.658 4.658 5.284 -0.626 RESID 16 (C): C 172.669 172.669 174.347 -1.678 RESID 16 (C): CA 58.083 58.083 59.501 -1.418 RESID 16 (C): CB 26.793 26.793 27.709 -0.916 RESID 16 (C): H 9.244 9.244 8.910 0.334 RESID 17 (L): N 125.275 125.275 127.385 -2.110 RESID 17 (L): HA 4.617 4.617 4.570 0.047 RESID 17 (L): C 176.005 176.005 176.102 -0.097 RESID 17 (L): CA 55.286 55.286 54.412 0.874 RESID 17 (L): CB 44.001 44.001 43.464 0.537 RESID 17 (L): H 8.764 8.764 8.348 0.416 RESID 18 (E): N 121.631 121.631 123.139 -1.508 RESID 18 (E): HA 4.803 4.803 5.072 -0.269 RESID 18 (E): C 175.370 175.370 176.441 -1.071 RESID 18 (E): CA 54.904 54.904 55.461 -0.557 RESID 18 (E): CB 31.355 31.355 30.942 0.413 RESID 18 (E): H 8.258 8.258 8.675 -0.417 RESID 19 (K): N 125.465 125.465 127.525 -2.060 RESID 19 (K): HA 3.084 3.084 3.853 -0.769 RESID 19 (K): C 176.678 176.678 176.687 -0.009 RESID 19 (K): CA 58.801 58.801 55.987 2.814 RESID 19 (K): CB 32.349 32.349 32.119 0.230 RESID 19 (K): H 8.251 8.251 8.684 -0.433 RESID 20 (G): N 113.155 113.155 116.664 -3.509 RESID 20 (G): CA 44.092 44.092 44.193 -0.101 RESID 20 (G): H 7.052 7.052 8.760 -1.708 RESID 21 (P): HA 4.239 4.239 4.299 -0.060 RESID 21 (P): C 177.124 177.124 176.422 0.702 RESID 21 (P): CA 64.310 64.310 64.747 -0.437 RESID 21 (P): CB 31.468 31.468 32.044 -0.575 RESID 22 (N): N 115.282 115.282 115.737 -0.455 RESID 22 (N): HA 4.989 4.989 4.673 0.316 RESID 22 (N): C 174.953 174.953 174.402 0.551 RESID 22 (N): CA 51.127 51.127 52.085 -0.958 RESID 22 (N): CB 38.526 38.526 38.534 -0.008 RESID 22 (N): H 8.482 8.482 8.000 0.482 RESID 23 (G): N 107.435 107.435 107.080 0.355 RESID 23 (G): C 174.591 174.591 172.319 2.272 RESID 23 (G): CA 44.540 44.540 44.740 -0.200 RESID 23 (G): H 7.516 7.516 7.307 0.209 RESID 24 (Y): N 127.462 127.462 121.296 6.166 RESID 24 (Y): HA 4.442 4.442 5.083 -0.641 RESID 24 (Y): C 176.712 176.712 176.161 0.551 RESID 24 (Y): CA 60.976 60.976 57.507 3.469 RESID 24 (Y): CB 39.912 39.912 41.024 -1.112 RESID 24 (Y): H 11.731 11.731 8.525 3.206 RESID 25 (G): N 109.114 109.114 105.741 3.373 RESID 25 (G): C 173.539 173.539 173.504 0.035 RESID 25 (G): CA 46.093 46.093 45.133 0.960 RESID 25 (G): H 10.256 10.256 8.419 1.837 RESID 26 (F): N 113.233 113.233 115.982 -2.749 RESID 26 (F): HA 5.691 5.691 5.861 -0.170 RESID 26 (F): C 171.291 171.291 173.909 -2.618 RESID 26 (F): CA 54.734 54.734 54.402 0.332 RESID 26 (F): CB 41.542 41.542 41.810 -0.268 RESID 26 (F): H 7.910 7.910 7.508 0.402 RESID 27 (H): N 119.266 119.266 120.162 -0.896 RESID 27 (H): HA 5.985 5.985 4.845 1.140 RESID 27 (H): C 174.083 174.083 173.677 0.406 RESID 27 (H): CA 54.753 54.753 55.170 -0.417 RESID 27 (H): CB 31.881 31.881 32.086 -0.205 RESID 27 (H): H 8.706 8.706 9.149 -0.443 RESID 28 (L): N 128.190 128.190 126.962 1.228 RESID 28 (L): HA 5.206 5.206 5.017 0.189 RESID 28 (L): C 175.334 175.334 175.327 0.007 RESID 28 (L): CA 53.171 53.171 53.790 -0.619 RESID 28 (L): CB 46.017 46.017 44.352 1.665 RESID 28 (L): H 9.327 9.327 8.725 0.602 RESID 29 (H): N 127.677 127.677 125.281 2.396 RESID 29 (H): HA 5.853 5.853 5.014 0.839 RESID 29 (H): C 172.923 172.923 174.129 -1.206 RESID 29 (H): CA 54.771 54.771 54.349 0.422 RESID 29 (H): CB 33.458 33.458 33.713 -0.255 RESID 29 (H): H 10.290 10.290 9.414 0.876 RESID 30 (G): N 113.160 113.160 111.947 1.213 RESID 30 (G): C 171.943 171.943 172.593 -0.650 RESID 30 (G): CA 44.571 44.571 44.769 -0.198 RESID 30 (G): H 8.139 8.139 7.867 0.272 RESID 31 (E): N 120.770 120.770 122.677 -1.907 RESID 31 (E): HA 4.439 4.439 4.492 -0.053 RESID 31 (E): C 175.805 175.805 176.088 -0.283 RESID 31 (E): CA 54.473 54.473 54.734 -0.261 RESID 31 (E): CB 32.363 32.363 31.863 0.499 RESID 31 (E): H 9.123 9.123 8.136 0.987 RESID 32 (K): N 124.597 124.597 120.856 3.741 RESID 32 (K): HA 4.025 4.025 3.998 0.027 RESID 32 (K): C 177.819 177.819 176.367 1.452 RESID 32 (K): CA 58.269 58.269 57.300 0.969 RESID 32 (K): CB 31.874 31.874 31.818 0.056 RESID 32 (K): H 8.534 8.534 9.048 -0.514 RESID 33 (G): N 112.481 112.481 105.624 6.857 RESID 33 (G): C 173.451 173.451 174.682 -1.231 RESID 33 (G): CA 45.072 45.072 46.107 -1.035 RESID 33 (G): H 8.855 8.855 8.262 0.593 RESID 34 (K): N 119.731 119.731 121.599 -1.868 RESID 34 (K): HA 4.642 4.642 4.631 0.011 RESID 34 (K): C 176.186 176.186 176.394 -0.208 RESID 34 (K): CA 54.265 54.265 56.002 -1.737 RESID 34 (K): CB 34.866 34.866 34.559 0.307 RESID 34 (K): H 7.743 7.743 7.728 0.015 RESID 35 (L): N 125.255 125.255 122.083 3.172 RESID 35 (L): HA 4.389 4.389 4.243 0.146 RESID 35 (L): C 177.491 177.491 177.126 0.365 RESID 35 (L): CA 55.200 55.200 55.465 -0.265 RESID 35 (L): CB 42.022 42.022 41.888 0.134 RESID 35 (L): H 8.756 8.756 8.319 0.437 RESID 36 (G): N 112.190 112.190 111.029 1.161 RESID 36 (G): C 172.397 172.397 172.985 -0.588 RESID 36 (G): CA 44.812 44.812 44.588 0.224 RESID 36 (G): H 8.558 8.558 8.177 0.381 RESID 37 (Q): N 120.566 120.566 118.617 1.949 RESID 37 (Q): HA 4.956 4.956 5.501 -0.545 RESID 37 (Q): C 174.373 174.373 174.040 0.333 RESID 37 (Q): CA 53.004 53.004 53.276 -0.272 RESID 37 (Q): CB 29.827 29.827 29.115 0.712 RESID 37 (Q): H 8.523 8.523 7.706 0.817 RESID 38 (Y): N 119.458 119.458 122.750 -3.292 RESID 38 (Y): HA 5.312 5.312 5.280 0.032 RESID 38 (Y): C 175.697 175.697 175.114 0.583 RESID 38 (Y): CA 55.754 55.754 56.211 -0.457 RESID 38 (Y): CB 42.509 42.509 42.906 -0.397 RESID 38 (Y): H 9.178 9.178 9.115 0.063 RESID 39 (I): N 121.489 121.489 122.149 -0.660 RESID 39 (I): HA 4.543 4.543 4.590 -0.047 RESID 39 (I): C 175.660 175.660 176.092 -0.432 RESID 39 (I): CA 58.638 58.638 61.274 -2.636 RESID 39 (I): CB 34.914 34.914 36.613 -1.699 RESID 39 (I): H 9.377 9.377 9.148 0.229 RESID 40 (R): N 129.668 129.668 129.050 0.618 RESID 40 (R): HA 4.315 4.315 4.290 0.025 RESID 40 (R): C 175.098 175.098 175.716 -0.618 RESID 40 (R): CA 56.915 56.915 57.863 -0.948 RESID 40 (R): CB 31.459 31.459 31.795 -0.336 RESID 40 (R): H 9.198 9.198 9.114 0.085 RESID 41 (L): N 116.188 116.188 119.628 -3.440 RESID 41 (L): HA 4.361 4.361 4.676 -0.315 RESID 41 (L): C 174.101 174.101 174.445 -0.344 RESID 41 (L): CA 54.728 54.728 54.960 -0.232 RESID 41 (L): CB 45.040 45.040 45.473 -0.433 RESID 41 (L): H 7.256 7.256 7.650 -0.394 RESID 42 (V): N 126.199 126.199 125.525 0.674 RESID 42 (V): HA 4.285 4.285 4.502 -0.217 RESID 42 (V): C 175.715 175.715 175.387 0.328 RESID 42 (V): CA 61.802 61.802 61.021 0.781 RESID 42 (V): CB 32.891 32.891 33.434 -0.543 RESID 42 (V): H 8.833 8.833 8.496 0.337 RESID 43 (E): N 128.308 128.308 128.669 -0.361 RESID 43 (E): HA 4.284 4.284 4.629 -0.345 RESID 43 (E): CA 54.706 54.706 53.587 1.119 RESID 43 (E): CB 27.816 27.816 31.638 -3.822 RESID 43 (E): H 9.018 9.018 8.584 0.434 RESID 44 (P): HA 4.528 4.528 4.292 0.236 RESID 44 (P): C 178.398 178.398 177.107 1.291 RESID 44 (P): CA 63.266 63.266 64.546 -1.280 RESID 44 (P): CB 31.431 31.431 31.803 -0.372 RESID 45 (G): N 113.447 113.447 106.445 7.002 RESID 45 (G): C 173.648 173.648 174.165 -0.517 RESID 45 (G): CA 45.561 45.561 44.424 1.137 RESID 45 (G): H 9.467 9.467 8.003 1.464 RESID 46 (S): N 114.357 114.357 116.880 -2.523 RESID 46 (S): HA 4.713 4.713 4.979 -0.266 RESID 46 (S): CA 57.146 57.146 56.043 1.103 RESID 46 (S): CB 64.398 64.398 65.127 -0.729 RESID 46 (S): H 7.522 7.522 7.738 -0.216 RESID 47 (P): HA 4.340 4.340 4.469 -0.129 RESID 47 (P): C 180.066 180.066 177.391 2.675 RESID 47 (P): CA 65.846 65.846 64.769 1.077 RESID 47 (P): CB 32.881 32.881 31.705 1.176 RESID 48 (A): N 117.519 117.519 121.000 -3.481 RESID 48 (A): HA 3.814 3.814 3.998 -0.184 RESID 48 (A): C 177.106 177.106 179.251 -2.145 RESID 48 (A): CA 55.153 55.153 55.375 -0.222 RESID 48 (A): CB 20.146 20.146 18.364 1.782 RESID 48 (A): H 8.291 8.291 7.763 0.528 RESID 49 (E): N 120.456 120.456 117.159 3.297 RESID 49 (E): HA 3.869 3.869 4.103 -0.234 RESID 49 (E): C 181.226 181.226 178.902 2.324 RESID 49 (E): CA 59.224 59.224 58.416 0.808 RESID 49 (E): CB 29.760 29.760 28.789 0.971 RESID 49 (E): H 8.094 8.094 7.778 0.316 RESID 50 (K): N 121.041 121.041 119.444 1.597 RESID 50 (K): HA 3.967 3.967 4.053 -0.086 RESID 50 (K): C 177.623 177.623 178.309 -0.686 RESID 50 (K): CA 58.783 58.783 58.582 0.201 RESID 50 (K): CB 31.847 31.847 31.921 -0.074 RESID 50 (K): H 8.357 8.357 7.412 0.945 RESID 51 (A): N 117.268 117.268 118.566 -1.298 RESID 51 (A): HA 4.337 4.337 4.216 0.121 RESID 51 (A): C 177.655 177.655 177.783 -0.128 RESID 51 (A): CA 52.161 52.161 53.017 -0.856 RESID 51 (A): CB 20.729 20.729 19.736 0.993 RESID 51 (A): H 7.724 7.724 7.590 0.134 RESID 52 (G): N 103.239 103.239 105.517 -2.278 RESID 52 (G): C 174.931 174.931 174.119 0.812 RESID 52 (G): CA 45.068 45.068 44.547 0.521 RESID 52 (G): H 7.552 7.552 7.628 -0.076 RESID 53 (L): N 120.997 120.997 123.390 -2.393 RESID 53 (L): HA 3.876 3.876 4.312 -0.436 RESID 53 (L): C 174.899 174.899 175.044 -0.145 RESID 53 (L): CA 55.206 55.206 55.628 -0.422 RESID 53 (L): CB 43.550 43.550 42.753 0.797 RESID 53 (L): H 7.403 7.403 7.653 -0.250 RESID 54 (L): N 122.996 122.996 126.616 -3.620 RESID 54 (L): HA 4.542 4.542 4.646 -0.104 RESID 54 (L): C 176.168 176.168 176.310 -0.142 RESID 54 (L): CA 52.995 52.995 53.218 -0.223 RESID 54 (L): CB 45.607 45.607 44.283 1.324 RESID 54 (L): H 8.535 8.535 8.827 -0.292 RESID 55 (A): N 122.344 122.344 123.788 -1.444 RESID 55 (A): HA 3.805 3.805 4.336 -0.531 RESID 55 (A): C 179.341 179.341 177.226 2.115 RESID 55 (A): CA 53.015 53.015 52.682 0.333 RESID 55 (A): CB 17.146 17.146 17.741 -0.595 RESID 55 (A): H 8.555 8.555 8.621 -0.066 RESID 56 (G): N 112.777 112.777 112.160 0.617 RESID 56 (G): C 174.482 174.482 174.560 -0.078 RESID 56 (G): CA 44.184 44.184 44.833 -0.649 RESID 56 (G): H 9.495 9.495 8.039 1.456 RESID 57 (D): N 122.340 122.340 123.144 -0.804 RESID 57 (D): HA 4.575 4.575 4.911 -0.336 RESID 57 (D): C 174.582 174.582 175.562 -0.980 RESID 57 (D): CA 55.324 55.324 55.011 0.313 RESID 57 (D): CB 41.985 41.985 41.763 0.222 RESID 57 (D): H 7.976 7.976 7.702 0.274 RESID 58 (R): N 121.851 121.851 118.829 3.022 RESID 58 (R): HA 4.275 4.275 4.988 -0.713 RESID 58 (R): C 175.555 175.555 175.490 0.065 RESID 58 (R): CA 54.714 54.714 54.883 -0.169 RESID 58 (R): CB 32.425 32.425 31.933 0.492 RESID 58 (R): H 8.610 8.610 9.072 -0.462 RESID 59 (L): N 126.363 126.363 125.651 0.712 RESID 59 (L): HA 4.106 4.106 4.619 -0.513 RESID 59 (L): C 174.627 174.627 175.675 -1.048 RESID 59 (L): CA 55.236 55.236 54.955 0.281 RESID 59 (L): CB 43.028 43.028 42.621 0.407 RESID 59 (L): H 8.143 8.143 7.842 0.301 RESID 60 (V): N 124.045 124.045 126.686 -2.641 RESID 60 (V): HA 3.983 3.983 4.098 -0.115 RESID 60 (V): CA 63.831 63.831 65.482 -1.651 RESID 60 (V): CB 33.328 33.328 32.640 0.688 RESID 60 (V): H 8.830 8.830 9.188 -0.358 RESID 61 (E): N 112.667 112.667 115.889 -3.222 RESID 61 (E): HA 5.247 5.247 4.997 0.250 RESID 61 (E): C 175.760 175.760 174.936 0.824 RESID 61 (E): CA 54.229 54.229 54.384 -0.155 RESID 61 (E): CB 34.470 34.470 33.050 1.420 RESID 61 (E): H 7.392 7.392 7.586 -0.194 RESID 62 (V): N 118.225 118.225 120.197 -1.972 RESID 62 (V): HA 4.371 4.371 4.950 -0.579 RESID 62 (V): C 175.624 175.624 175.902 -0.278 RESID 62 (V): CA 60.751 60.751 61.012 -0.261 RESID 62 (V): CB 33.419 33.419 33.897 -0.478 RESID 62 (V): H 8.380 8.380 8.444 -0.064 RESID 63 (N): N 129.457 129.457 126.826 2.631 RESID 63 (N): HA 4.239 4.239 4.280 -0.041 RESID 63 (N): C 175.094 175.094 175.384 -0.290 RESID 63 (N): CA 53.686 53.686 54.122 -0.436 RESID 63 (N): CB 36.478 36.478 37.562 -1.084 RESID 63 (N): H 9.930 9.930 8.967 0.963 RESID 64 (G): N 103.246 103.246 104.851 -1.605 RESID 64 (G): C 173.319 173.319 173.504 -0.185 RESID 64 (G): CA 45.111 45.111 45.041 0.070 RESID 64 (G): H 9.290 9.290 9.012 0.278 RESID 65 (E): N 119.126 119.126 121.283 -2.157 RESID 65 (E): HA 4.544 4.544 4.552 -0.008 RESID 65 (E): C 175.098 175.098 175.010 0.088 RESID 65 (E): CA 53.736 53.736 54.436 -0.700 RESID 65 (E): CB 30.595 30.595 31.609 -1.014 RESID 65 (E): H 7.565 7.565 7.582 -0.017 RESID 66 (N): N 123.554 123.554 122.086 1.468 RESID 66 (N): HA 4.731 4.731 4.760 -0.029 RESID 66 (N): C 176.386 176.386 176.128 0.258 RESID 66 (N): CA 55.267 55.267 54.123 1.144 RESID 66 (N): CB 39.512 39.512 38.730 0.783 RESID 66 (N): H 8.960 8.960 8.803 0.157 RESID 67 (V): N 117.681 117.681 119.157 -1.476 RESID 67 (V): HA 4.567 4.567 4.563 0.004 RESID 67 (V): C 177.518 177.518 176.746 0.772 RESID 67 (V): CA 59.860 59.860 61.606 -1.746 RESID 67 (V): CB 31.309 31.309 31.854 -0.545 RESID 67 (V): H 8.240 8.240 8.488 -0.248 RESID 68 (E): N 122.692 122.692 122.873 -0.181 RESID 68 (E): HA 3.924 3.924 4.094 -0.170 RESID 68 (E): C 177.582 177.582 177.333 0.249 RESID 68 (E): CA 60.042 60.042 59.796 0.246 RESID 68 (E): CB 30.867 30.867 29.380 1.487 RESID 68 (E): H 8.579 8.579 7.716 0.863 RESID 69 (K): N 114.612 114.612 114.353 0.259 RESID 69 (K): HA 4.518 4.518 4.351 0.167 RESID 69 (K): C 176.553 176.553 176.768 -0.215 RESID 69 (K): CA 54.763 54.763 55.259 -0.496 RESID 69 (K): CB 31.805 31.805 32.149 -0.344 RESID 69 (K): H 8.743 8.743 7.619 1.124 RESID 70 (E): N 119.969 119.969 119.896 0.073 RESID 70 (E): HA 4.366 4.366 4.402 -0.036 RESID 70 (E): C 176.404 176.404 176.681 -0.277 RESID 70 (E): CA 56.249 56.249 55.888 0.361 RESID 70 (E): CB 31.382 31.382 30.414 0.968 RESID 70 (E): H 6.975 6.975 7.521 -0.546 RESID 71 (T): N 110.273 110.273 110.409 -0.136 RESID 71 (T): HA 4.282 4.282 4.611 -0.329 RESID 71 (T): C 174.855 174.855 176.025 -1.170 RESID 71 (T): CA 60.333 60.333 62.112 -1.779 RESID 71 (T): CB 71.349 71.349 70.546 0.803 RESID 71 (T): H 8.671 8.671 8.139 0.532 RESID 72 (H): N 119.968 119.968 122.034 -2.066 RESID 72 (H): HA 3.553 3.553 4.080 -0.527 RESID 72 (H): C 176.331 176.331 176.953 -0.622 RESID 72 (H): CA 60.813 60.813 61.202 -0.389 RESID 72 (H): CB 28.810 28.810 30.017 -1.207 RESID 72 (H): H 8.816 8.816 8.371 0.445 RESID 73 (Q): N 114.321 114.321 118.218 -3.897 RESID 73 (Q): HA 3.821 3.821 3.931 -0.110 RESID 73 (Q): C 179.103 179.103 178.215 0.888 RESID 73 (Q): CA 58.770 58.770 59.108 -0.338 RESID 73 (Q): CB 27.836 27.836 28.406 -0.570 RESID 73 (Q): H 8.626 8.626 8.611 0.015 RESID 74 (Q): N 120.108 120.108 118.986 1.122 RESID 74 (Q): HA 3.899 3.899 4.021 -0.122 RESID 74 (Q): C 179.352 179.352 178.700 0.652 RESID 74 (Q): CA 58.766 58.766 58.632 0.134 RESID 74 (Q): CB 28.701 28.701 28.568 0.133 RESID 74 (Q): H 7.695 7.695 7.705 -0.010 RESID 75 (V): N 121.568 121.568 119.608 1.960 RESID 75 (V): HA 3.282 3.282 3.716 -0.434 RESID 75 (V): C 177.727 177.727 178.287 -0.560 RESID 75 (V): CA 67.876 67.876 65.954 1.922 RESID 75 (V): CB 30.827 30.827 30.815 0.012 RESID 75 (V): H 8.219 8.219 8.272 -0.053 RESID 76 (V): N 119.965 119.965 119.591 0.374 RESID 76 (V): HA 3.118 3.118 3.570 -0.452 RESID 76 (V): C 178.072 178.072 178.136 -0.064 RESID 76 (V): CA 67.384 67.384 66.359 1.025 RESID 76 (V): CB 31.370 31.370 30.377 0.993 RESID 76 (V): H 8.412 8.412 7.778 0.634 RESID 77 (S): N 113.752 113.752 115.418 -1.666 RESID 77 (S): HA 3.993 3.993 4.063 -0.070 RESID 77 (S): C 177.038 177.038 176.810 0.228 RESID 77 (S): CA 62.262 62.262 61.620 0.642 RESID 77 (S): CB 62.275 62.275 62.839 -0.564 RESID 77 (S): H 8.079 8.079 8.163 -0.084 RESID 78 (R): N 120.883 120.883 120.616 0.267 RESID 78 (R): HA 3.965 3.965 4.041 -0.076 RESID 78 (R): C 179.352 179.352 178.992 0.360 RESID 78 (R): CA 59.252 59.252 59.093 0.159 RESID 78 (R): CB 30.790 30.790 30.245 0.545 RESID 78 (R): H 7.671 7.671 7.409 0.262 RESID 79 (I): N 118.977 118.977 119.896 -0.919 RESID 79 (I): HA 3.470 3.470 3.622 -0.152 RESID 79 (I): C 178.670 178.670 178.120 0.550 RESID 79 (I): CA 65.299 65.299 65.075 0.224 RESID 79 (I): CB 37.464 37.464 37.564 -0.100 RESID 79 (I): H 7.947 7.947 7.837 0.110 RESID 80 (R): N 119.197 119.197 118.872 0.325 RESID 80 (R): HA 4.078 4.078 4.251 -0.173 RESID 80 (R): C 177.587 177.587 178.583 -0.996 RESID 80 (R): CA 59.267 59.267 59.366 -0.099 RESID 80 (R): CB 29.871 29.871 29.894 -0.023 RESID 80 (R): H 8.626 8.626 8.197 0.429 RESID 81 (A): N 119.014 119.014 121.251 -2.237 RESID 81 (A): HA 4.065 4.065 4.194 -0.129 RESID 81 (A): C 177.945 177.945 177.807 0.138 RESID 81 (A): CA 53.214 53.214 52.908 0.306 RESID 81 (A): CB 18.517 18.517 18.642 -0.124 RESID 81 (A): H 7.569 7.569 7.477 0.092 RESID 82 (A): N 120.835 120.835 119.346 1.489 RESID 82 (A): HA 4.273 4.273 4.202 0.071 RESID 82 (A): C 177.427 177.427 176.631 0.796 RESID 82 (A): CA 51.901 51.901 52.270 -0.369 RESID 82 (A): CB 18.111 18.111 20.153 -2.042 RESID 82 (A): H 7.115 7.115 7.414 -0.299 RESID 83 (L): N 121.263 121.263 120.963 0.300 RESID 83 (L): HA 4.057 4.057 4.284 -0.227 RESID 83 (L): C 177.409 177.409 178.584 -1.175 RESID 83 (L): CA 56.741 56.741 56.780 -0.039 RESID 83 (L): CB 40.740 40.740 42.563 -1.823 RESID 83 (L): H 8.294 8.294 8.902 -0.608 RESID 84 (N): N 115.770 115.770 115.411 0.359 RESID 84 (N): HA 4.553 4.553 4.764 -0.211 RESID 84 (N): C 173.694 173.694 173.757 -0.063 RESID 84 (N): CA 54.743 54.743 53.438 1.305 RESID 84 (N): CB 39.481 39.481 40.163 -0.682 RESID 84 (N): H 8.640 8.640 8.185 0.455 RESID 85 (A): N 124.521 124.521 122.377 2.144 RESID 85 (A): HA 5.087 5.087 5.628 -0.541 RESID 85 (A): C 175.479 175.479 175.707 -0.228 RESID 85 (A): CA 52.153 52.153 50.777 1.376 RESID 85 (A): CB 21.567 21.567 21.802 -0.235 RESID 85 (A): H 7.873 7.873 7.715 0.158 RESID 86 (V): N 116.035 116.035 120.261 -4.226 RESID 86 (V): HA 4.598 4.598 4.409 0.189 RESID 86 (V): C 171.617 171.617 173.704 -2.087 RESID 86 (V): CA 60.246 60.246 60.450 -0.204 RESID 86 (V): CB 34.936 34.936 36.287 -1.351 RESID 86 (V): H 8.375 8.375 8.107 0.268 RESID 87 (R): N 125.113 125.113 126.812 -1.699 RESID 87 (R): HA 5.124 5.124 4.539 0.585 RESID 87 (R): C 175.443 175.443 174.778 0.665 RESID 87 (R): CA 53.954 53.954 56.191 -2.237 RESID 87 (R): CB 31.368 31.368 30.723 0.645 RESID 87 (R): H 8.364 8.364 8.544 -0.180 RESID 88 (L): N 125.068 125.068 125.821 -0.753 RESID 88 (L): HA 5.019 5.019 5.001 0.018 RESID 88 (L): C 173.992 173.992 175.630 -1.638 RESID 88 (L): CA 52.189 52.189 52.739 -0.550 RESID 88 (L): CB 43.415 43.415 42.297 1.118 RESID 88 (L): H 9.182 9.182 8.965 0.217 RESID 89 (L): N 127.397 127.397 128.044 -0.647 RESID 89 (L): HA 5.227 5.227 4.691 0.536 RESID 89 (L): C 175.769 175.769 175.165 0.604 RESID 89 (L): CA 53.724 53.724 53.746 -0.022 RESID 89 (L): CB 42.546 42.546 43.804 -1.258 RESID 89 (L): H 8.591 8.591 8.196 0.395 RESID 90 (V): N 120.166 120.166 120.806 -0.640 RESID 90 (V): HA 5.445 5.445 5.202 0.243 RESID 90 (V): C 174.200 174.200 173.805 0.395 RESID 90 (V): CA 58.126 58.126 59.220 -1.094 RESID 90 (V): CB 36.971 36.971 35.097 1.874 RESID 90 (V): H 9.062 9.062 7.820 1.242 RESID 91 (V): N 111.939 111.939 120.799 -8.860 RESID 91 (V): HA 4.794 4.794 4.538 0.256 RESID 91 (V): C 174.210 174.210 173.945 0.265 RESID 91 (V): CA 59.026 59.026 59.660 -0.634 RESID 91 (V): CB 35.509 35.509 35.682 -0.173 RESID 91 (V): H 8.121 8.121 8.069 0.052 RESID 92 (D): N 126.604 126.604 130.298 -3.694 RESID 92 (D): HA 4.994 4.994 4.924 0.070 RESID 92 (D): CA 53.200 53.200 54.805 -1.605 RESID 92 (D): CB 39.975 39.975 40.638 -0.663 RESID 92 (D): H 7.857 7.857 8.897 -1.040 RESID 93 (P): HA 4.437 4.437 4.232 0.205 RESID 93 (P): C 179.468 179.468 178.113 1.355 RESID 93 (P): CA 66.369 66.369 65.290 1.079 RESID 93 (P): CB 32.372 32.372 31.876 0.496 RESID 94 (E): N 119.397 119.397 117.917 1.480 RESID 94 (E): HA 4.079 4.079 4.027 0.052 RESID 94 (E): C 179.450 179.450 178.115 1.335 RESID 94 (E): CA 59.302 59.302 59.793 -0.491 RESID 94 (E): CB 28.833 28.833 28.900 -0.067 RESID 94 (E): H 8.185 8.185 8.712 -0.527 RESID 95 (T): N 120.938 120.938 115.229 5.709 RESID 95 (T): HA 3.761 3.761 4.083 -0.322 RESID 95 (T): C 175.931 175.931 176.251 -0.320 RESID 95 (T): CA 65.877 65.877 65.666 0.211 RESID 95 (T): CB 67.036 67.036 68.644 -1.608 RESID 95 (T): H 8.387 8.387 7.931 0.456 RESID 96 (D): N 120.544 120.544 121.966 -1.422 RESID 96 (D): HA 4.262 4.262 4.295 -0.033 RESID 96 (D): C 178.452 178.452 177.918 0.534 RESID 96 (D): CA 56.244 56.244 57.957 -1.713 RESID 96 (D): CB 41.033 41.033 40.820 0.213 RESID 96 (D): H 8.462 8.462 8.676 -0.214 RESID 97 (E): N 117.133 117.133 119.224 -2.091 RESID 97 (E): HA 3.894 3.894 3.970 -0.076 RESID 97 (E): C 178.833 178.833 178.570 0.263 RESID 97 (E): CA 59.252 59.252 59.209 0.043 RESID 97 (E): CB 29.283 29.283 29.609 -0.326 RESID 97 (E): H 7.725 7.725 7.646 0.079 RESID 98 (Q): N 118.645 118.645 119.848 -1.203 RESID 98 (Q): HA 4.017 4.017 4.086 -0.069 RESID 98 (Q): C 178.799 178.799 178.593 0.206 RESID 98 (Q): CA 58.287 58.287 58.334 -0.047 RESID 98 (Q): CB 27.844 27.844 28.195 -0.351 RESID 98 (Q): H 7.770 7.770 7.554 0.216 RESID 99 (L): N 119.110 119.110 119.124 -0.014 RESID 99 (L): HA 3.957 3.957 3.926 0.031 RESID 99 (L): C 179.667 179.667 179.231 0.436 RESID 99 (L): CA 57.792 57.792 57.882 -0.090 RESID 99 (L): CB 39.926 39.926 41.254 -1.328 RESID 99 (L): H 8.608 8.608 8.547 0.061 RESID 100 (Q): N 118.449 118.449 118.160 0.289 RESID 100 (Q): HA 4.035 4.035 3.959 0.076 RESID 100 (Q): C 179.787 179.787 178.568 1.219 RESID 100 (Q): CA 58.304 58.304 58.841 -0.537 RESID 100 (Q): CB 27.761 27.761 28.556 -0.795 RESID 100 (Q): H 8.234 8.234 8.091 0.143 RESID 101 (K): N 120.180 120.180 119.219 0.961 RESID 101 (K): HA 3.977 3.977 4.073 -0.096 RESID 101 (K): C 178.543 178.543 179.238 -0.695 RESID 101 (K): CA 58.785 58.785 58.190 0.595 RESID 101 (K): CB 31.883 31.883 32.044 -0.161 RESID 101 (K): H 7.828 7.828 7.755 0.074 RESID 102 (L): N 117.630 117.630 117.413 0.217 RESID 102 (L): HA 4.200 4.200 4.018 0.182 RESID 102 (L): C 177.569 177.569 178.385 -0.816 RESID 102 (L): CA 55.217 55.217 56.669 -1.452 RESID 102 (L): CB 43.026 43.026 42.283 0.743 RESID 102 (L): H 7.566 7.566 7.930 -0.364 RESID 103 (G): N 108.792 108.792 106.231 2.561 RESID 103 (G): C 174.645 174.645 174.775 -0.130 RESID 103 (G): CA 45.653 45.653 46.031 -0.378 RESID 103 (G): H 7.876 7.876 8.093 -0.217 RESID 104 (V): N 120.385 120.385 115.694 4.691 RESID 104 (V): HA 3.886 3.886 4.348 -0.462 RESID 104 (V): C 175.370 175.370 176.154 -0.784 RESID 104 (V): CA 61.915 61.915 59.604 2.311 RESID 104 (V): CB 32.873 32.873 32.807 0.066 RESID 104 (V): H 7.764 7.764 7.434 0.330 RESID 105 (Q): N 124.948 124.948 119.898 5.050 RESID 105 (Q): HA 4.176 4.176 4.442 -0.266 RESID 105 (Q): CA 55.699 55.699 55.373 0.326 RESID 105 (Q): CB 28.826 28.826 26.869 1.957 RESID 105 (Q): H 8.291 8.291 8.629 -0.338 RESID 106 (V): HA 3.509 3.509 3.693 -0.184 RESID 106 (V): CA 64.391 64.391 65.657 -1.266 RESID 106 (V): CB 30.336 30.336 32.110 -1.774 RESID 106 (V): H 8.579 8.579 7.622 0.957 RESID 108 (E): HA 3.638 3.638 4.355 -0.717 RESID 108 (E): CA 59.799 59.799 57.837 1.962 RESID 108 (E): CB 29.305 29.305 29.962 -0.657 RESID 108 (E): H 8.603 8.603 7.734 0.869 RESID 110 (L): HA 4.090 4.090 4.106 -0.016 RESID 110 (L): C 177.927 177.927 179.368 -1.441 RESID 110 (L): CA 56.263 56.263 56.375 -0.112 RESID 110 (L): CB 41.992 41.992 41.721 0.271 RESID 111 (L): N 116.789 116.789 119.456 -2.667 RESID 111 (L): HA 4.130 4.130 4.139 -0.009 RESID 111 (L): C 177.641 177.641 177.029 0.612 RESID 111 (L): CA 55.736 55.736 56.755 -1.019 RESID 111 (L): CB 41.020 41.020 42.362 -1.342 RESID 111 (L): H 7.857 7.857 7.924 -0.067 RESID 112 (R): N 119.089 119.089 117.239 1.850 RESID 112 (R): HA 4.211 4.211 4.548 -0.337 RESID 112 (R): C 176.289 176.289 174.782 1.507 RESID 112 (R): CA 55.717 55.717 54.719 0.998 RESID 112 (R): CB 30.340 30.340 31.046 -0.706 RESID 112 (R): H 7.568 7.568 7.425 0.143 RESID 113 (A): N 123.800 123.800 122.893 0.907 RESID 113 (A): HA 4.187 4.187 4.504 -0.317 RESID 113 (A): C 177.826 177.826 175.594 2.232 RESID 113 (A): CA 52.678 52.678 52.131 0.547 RESID 113 (A): CB 18.661 18.661 20.691 -2.030 RESID 113 (A): H 7.999 7.999 7.431 0.568 RESID 114 (Q): N 118.539 118.539 121.764 -3.225 RESID 114 (Q): HA 4.204 4.204 4.521 -0.317 RESID 114 (Q): C 175.858 175.858 175.037 0.821 RESID 114 (Q): CA 55.594 55.594 54.882 0.713 RESID 114 (Q): CB 28.815 28.815 30.067 -1.252 RESID 114 (Q): H 8.175 8.175 8.243 -0.068 RESID 115 (E): N 121.621 121.621 119.232 2.389 RESID 115 (E): HA 4.179 4.179 4.822 -0.643 RESID 115 (E): C 175.680 175.680 174.515 1.165 RESID 115 (E): CA 55.746 55.746 54.701 1.045 RESID 115 (E): CB 30.081 30.081 31.941 -1.860 RESID 115 (E): H 8.218 8.218 8.792 -0.574 RESID 116 (A): N 126.459 126.459 123.638 2.821 RESID 116 (A): HA 4.502 4.502 4.685 -0.183 RESID 116 (A): CA 50.149 50.149 50.569 -0.420 RESID 116 (A): CB 17.669 17.669 18.985 -1.315 RESID 116 (A): H 8.315 8.315 8.521 -0.206 RESID 117 (P): HA 4.353 4.353 4.456 -0.103 RESID 117 (P): C 177.623 177.623 177.727 -0.104 RESID 117 (P): CA 62.951 62.951 63.392 -0.441 RESID 117 (P): CB 31.804 31.804 32.247 -0.443 RESID 118 (G): N 109.255 109.255 109.898 -0.643 RESID 118 (G): C 173.915 173.915 173.611 0.304 RESID 118 (G): CA 45.057 45.057 44.571 0.486 RESID 118 (G): H 8.468 8.468 8.407 0.061 RESID 119 (Q): N 120.016 120.016 121.356 -1.340 RESID 119 (Q): HA 4.264 4.264 4.408 -0.144 RESID 119 (Q): C 174.735 174.735 174.758 -0.023 RESID 119 (Q): CA 55.213 55.213 55.469 -0.256 RESID 119 (Q): CB 29.309 29.309 28.434 0.875 RESID 119 (Q): H 8.132 8.132 7.791 0.341 N HA C CA CB H RESID 6 (D): 5.598 -0.153 ----- 0.989 -1.424 0.267 RESID 7 (P): ----- 0.126 -0.220 0.153 -0.542 ----- RESID 8 (F): -4.904 0.139 -0.752 -1.419 0.781 -0.436 RESID 9 (T): -5.754 0.104 -0.975 -1.979 -0.288 -0.199 RESID 10 (M): -1.994 -0.233 ----- -2.612 ----- -0.293 RESID 11 (L): ----- -0.099 ----- 2.629 3.289 ----- RESID 12 (P): ----- 0.186 -3.406 -0.230 -0.163 ----- RESID 13 (R): -4.503 -0.193 -1.852 -0.320 1.146 -0.105 RESID 14 (L): -0.885 0.364 0.247 -1.435 -0.170 0.005 RESID 15 (C): 0.231 0.089 -0.350 -0.652 1.952 0.716 RESID 16 (C): -1.419 -0.626 -1.678 -1.418 -0.916 0.334 RESID 17 (L): -2.110 0.047 -0.097 0.874 0.537 0.416 RESID 18 (E): -1.508 -0.269 -1.071 -0.557 0.413 -0.417 RESID 19 (K): -2.060 -0.769 -0.009 2.814 0.230 -0.433 RESID 20 (G): -3.509 ----- ----- -0.101 ----- -1.708 RESID 21 (P): ----- -0.060 0.702 -0.437 -0.575 ----- RESID 22 (N): -0.455 0.316 0.551 -0.958 -0.008 0.482 RESID 23 (G): 0.355 ----- 2.272 -0.200 ----- 0.209 RESID 24 (Y): 6.166 -0.641 0.551 3.469 -1.112 3.206 RESID 25 (G): 3.373 ----- 0.035 0.960 ----- 1.837 RESID 26 (F): -2.749 -0.170 -2.618 0.332 -0.268 0.402 RESID 27 (H): -0.896 1.140 0.406 -0.417 -0.205 -0.443 RESID 28 (L): 1.228 0.189 0.007 -0.619 1.665 0.602 RESID 29 (H): 2.396 0.839 -1.206 0.422 -0.255 0.876 RESID 30 (G): 1.213 ----- -0.650 -0.198 ----- 0.272 RESID 31 (E): -1.907 -0.053 -0.283 -0.261 0.499 0.987 RESID 32 (K): 3.741 0.027 1.452 0.969 0.056 -0.514 RESID 33 (G): 6.857 ----- -1.231 -1.035 ----- 0.593 RESID 34 (K): -1.868 0.011 -0.208 -1.737 0.307 0.015 RESID 35 (L): 3.172 0.146 0.365 -0.265 0.134 0.437 RESID 36 (G): 1.161 ----- -0.588 0.224 ----- 0.381 RESID 37 (Q): 1.949 -0.545 0.333 -0.272 0.712 0.817 RESID 38 (Y): -3.292 0.032 0.583 -0.457 -0.397 0.063 RESID 39 (I): -0.660 -0.047 -0.432 -2.636 -1.699 0.229 RESID 40 (R): 0.618 0.025 -0.618 -0.948 -0.336 0.085 RESID 41 (L): -3.440 -0.315 -0.344 -0.232 -0.433 -0.394 RESID 42 (V): 0.674 -0.217 0.328 0.781 -0.543 0.337 RESID 43 (E): -0.361 -0.345 ----- 1.119 -3.822 0.434 RESID 44 (P): ----- 0.236 1.291 -1.280 -0.372 ----- RESID 45 (G): 7.002 ----- -0.517 1.137 ----- 1.464 RESID 46 (S): -2.523 -0.266 ----- 1.103 -0.729 -0.216 RESID 47 (P): ----- -0.129 2.675 1.077 1.176 ----- RESID 48 (A): -3.481 -0.184 -2.145 -0.222 1.782 0.528 RESID 49 (E): 3.297 -0.234 2.324 0.808 0.971 0.316 RESID 50 (K): 1.597 -0.086 -0.686 0.201 -0.074 0.945 RESID 51 (A): -1.298 0.121 -0.128 -0.856 0.993 0.134 RESID 52 (G): -2.278 ----- 0.812 0.521 ----- -0.076 RESID 53 (L): -2.393 -0.436 -0.145 -0.422 0.797 -0.250 RESID 54 (L): -3.620 -0.104 -0.142 -0.223 1.324 -0.292 RESID 55 (A): -1.444 -0.531 2.115 0.333 -0.595 -0.066 RESID 56 (G): 0.617 ----- -0.078 -0.649 ----- 1.456 RESID 57 (D): -0.804 -0.336 -0.980 0.313 0.222 0.274 RESID 58 (R): 3.022 -0.713 0.065 -0.169 0.492 -0.462 RESID 59 (L): 0.712 -0.513 -1.048 0.281 0.407 0.301 RESID 60 (V): -2.641 -0.115 ----- -1.651 0.688 -0.358 RESID 61 (E): -3.222 0.250 0.824 -0.155 1.420 -0.194 RESID 62 (V): -1.972 -0.579 -0.278 -0.261 -0.478 -0.064 RESID 63 (N): 2.631 -0.041 -0.290 -0.436 -1.084 0.963 RESID 64 (G): -1.605 ----- -0.185 0.070 ----- 0.278 RESID 65 (E): -2.157 -0.008 0.088 -0.700 -1.014 -0.017 RESID 66 (N): 1.468 -0.029 0.258 1.144 0.783 0.157 RESID 67 (V): -1.476 0.004 0.772 -1.746 -0.545 -0.248 RESID 68 (E): -0.181 -0.170 0.249 0.246 1.487 0.863 RESID 69 (K): 0.259 0.167 -0.215 -0.496 -0.344 1.124 RESID 70 (E): 0.073 -0.036 -0.277 0.361 0.968 -0.546 RESID 71 (T): -0.136 -0.329 -1.170 -1.779 0.803 0.532 RESID 72 (H): -2.066 -0.527 -0.622 -0.389 -1.207 0.445 RESID 73 (Q): -3.897 -0.110 0.888 -0.338 -0.570 0.015 RESID 74 (Q): 1.122 -0.122 0.652 0.134 0.133 -0.010 RESID 75 (V): 1.960 -0.434 -0.560 1.922 0.012 -0.053 RESID 76 (V): 0.374 -0.452 -0.064 1.025 0.993 0.634 RESID 77 (S): -1.666 -0.070 0.228 0.642 -0.564 -0.084 RESID 78 (R): 0.267 -0.076 0.360 0.159 0.545 0.262 RESID 79 (I): -0.919 -0.152 0.550 0.224 -0.100 0.110 RESID 80 (R): 0.325 -0.173 -0.996 -0.099 -0.023 0.429 RESID 81 (A): -2.237 -0.129 0.138 0.306 -0.124 0.092 RESID 82 (A): 1.489 0.071 0.796 -0.369 -2.042 -0.299 RESID 83 (L): 0.300 -0.227 -1.175 -0.039 -1.823 -0.608 RESID 84 (N): 0.359 -0.211 -0.063 1.305 -0.682 0.455 RESID 85 (A): 2.144 -0.541 -0.228 1.376 -0.235 0.158 RESID 86 (V): -4.226 0.189 -2.087 -0.204 -1.351 0.268 RESID 87 (R): -1.699 0.585 0.665 -2.237 0.645 -0.180 RESID 88 (L): -0.753 0.018 -1.638 -0.550 1.118 0.217 RESID 89 (L): -0.647 0.536 0.604 -0.022 -1.258 0.395 RESID 90 (V): -0.640 0.243 0.395 -1.094 1.874 1.242 RESID 91 (V): -8.860 0.256 0.265 -0.634 -0.173 0.052 RESID 92 (D): -3.694 0.070 ----- -1.605 -0.663 -1.040 RESID 93 (P): ----- 0.205 1.355 1.079 0.496 ----- RESID 94 (E): 1.480 0.052 1.335 -0.491 -0.067 -0.527 RESID 95 (T): 5.709 -0.322 -0.320 0.211 -1.608 0.456 RESID 96 (D): -1.422 -0.033 0.534 -1.713 0.213 -0.214 RESID 97 (E): -2.091 -0.076 0.263 0.043 -0.326 0.079 RESID 98 (Q): -1.203 -0.069 0.206 -0.047 -0.351 0.216 RESID 99 (L): -0.014 0.031 0.436 -0.090 -1.328 0.061 RESID 100 (Q): 0.289 0.076 1.219 -0.537 -0.795 0.143 RESID 101 (K): 0.961 -0.096 -0.695 0.595 -0.161 0.074 RESID 102 (L): 0.217 0.182 -0.816 -1.452 0.743 -0.364 RESID 103 (G): 2.561 ----- -0.130 -0.378 ----- -0.217 RESID 104 (V): 4.691 -0.462 -0.784 2.311 0.066 0.330 RESID 105 (Q): 5.050 -0.266 ----- 0.326 1.957 -0.338 RESID 106 (V): ----- -0.184 ----- -1.266 -1.774 0.957 RESID 108 (E): ----- -0.717 ----- 1.962 -0.657 0.869 RESID 110 (L): ----- -0.016 -1.441 -0.112 0.271 ----- RESID 111 (L): -2.667 -0.009 0.612 -1.019 -1.342 -0.067 RESID 112 (R): 1.850 -0.337 1.507 0.998 -0.706 0.143 RESID 113 (A): 0.907 -0.317 2.232 0.547 -2.030 0.568 RESID 114 (Q): -3.225 -0.317 0.821 0.713 -1.252 -0.068 RESID 115 (E): 2.389 -0.643 1.165 1.045 -1.860 -0.574 RESID 116 (A): 2.821 -0.183 ----- -0.420 -1.315 -0.206 RESID 117 (P): ----- -0.103 -0.104 -0.441 -0.443 ----- RESID 118 (G): -0.643 ----- 0.304 0.486 ----- 0.061 RESID 119 (Q): -1.340 -0.144 -0.023 -0.256 0.875 0.341 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 102 Average Difference: 0.192 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 125 Average Difference: 0.068 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 101 Average Difference: -0.001 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 113 Average Difference: 0.055 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 100 Average Difference: 0.100 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 104 Average Difference: -0.196 +/- 0.603 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 120.526 -0.925 RESID 5 (I): HA 4.101 4.101 4.717 -0.616 RESID 5 (I): C 175.692 175.692 174.599 1.093 RESID 5 (I): CA 60.746 60.746 60.355 0.391 RESID 5 (I): CB 38.717 38.717 39.879 -1.162 RESID 5 (I): H 8.390 8.390 8.664 -0.274 RESID 6 (D): N 126.481 126.481 120.776 5.705 RESID 6 (D): HA 4.713 4.713 5.002 -0.289 RESID 6 (D): CA 52.304 52.304 52.649 -0.345 RESID 6 (D): CB 40.580 40.580 42.103 -1.523 RESID 6 (D): H 8.415 8.415 8.754 -0.339 RESID 7 (P): HA 4.194 4.194 4.683 -0.489 RESID 7 (P): C 176.460 176.460 176.194 0.266 RESID 7 (P): CA 63.261 63.261 61.786 1.475 RESID 7 (P): CB 31.612 31.612 32.787 -1.175 RESID 8 (F): N 117.739 117.739 121.179 -3.440 RESID 8 (F): HA 4.587 4.587 4.643 -0.056 RESID 8 (F): C 175.623 175.623 175.151 0.472 RESID 8 (F): CA 57.296 57.296 55.535 1.761 RESID 8 (F): CB 38.487 38.487 38.188 0.299 RESID 8 (F): H 8.019 8.019 8.598 -0.579 RESID 9 (T): N 112.187 112.187 117.526 -5.339 RESID 9 (T): HA 4.394 4.394 4.354 0.040 RESID 9 (T): C 173.216 173.216 174.675 -1.459 RESID 9 (T): CA 60.973 60.973 61.653 -0.680 RESID 9 (T): CB 69.430 69.430 69.050 0.380 RESID 9 (T): H 7.963 7.963 8.250 -0.287 RESID 10 (M): N 121.050 121.050 120.678 0.372 RESID 10 (M): HA 4.353 4.353 4.508 -0.155 RESID 10 (M): CA 52.458 52.458 55.601 -3.143 RESID 10 (M): H 7.656 7.656 8.107 -0.451 RESID 11 (L): HA 4.733 4.733 4.774 -0.041 RESID 11 (L): CA 52.556 52.556 52.238 0.318 RESID 11 (L): CB 44.033 44.033 43.308 0.725 RESID 12 (P): HA 4.651 4.651 4.653 -0.002 RESID 12 (P): C 173.267 173.267 175.629 -2.362 RESID 12 (P): CA 62.345 62.345 62.133 0.212 RESID 12 (P): CB 31.887 31.887 33.023 -1.136 RESID 13 (R): N 117.934 117.934 118.561 -0.627 RESID 13 (R): HA 4.459 4.459 4.623 -0.164 RESID 13 (R): C 173.541 173.541 174.315 -0.774 RESID 13 (R): CA 54.258 54.258 54.756 -0.498 RESID 13 (R): CB 32.391 32.391 31.908 0.483 RESID 13 (R): H 8.537 8.537 8.332 0.204 RESID 14 (L): N 124.983 124.983 125.834 -0.851 RESID 14 (L): HA 4.821 4.821 4.573 0.248 RESID 14 (L): C 176.077 176.077 176.356 -0.279 RESID 14 (L): CA 53.090 53.090 54.740 -1.650 RESID 14 (L): CB 42.526 42.526 42.897 -0.371 RESID 14 (L): H 8.613 8.613 8.569 0.044 RESID 15 (C): N 127.290 127.290 127.441 -0.151 RESID 15 (C): HA 4.615 4.615 4.659 -0.044 RESID 15 (C): C 173.593 173.593 173.980 -0.387 RESID 15 (C): CA 57.788 57.788 58.446 -0.658 RESID 15 (C): CB 29.344 29.344 28.767 0.577 RESID 15 (C): H 9.221 9.221 9.042 0.179 RESID 16 (C): N 125.599 125.599 125.657 -0.058 RESID 16 (C): HA 4.658 4.658 5.155 -0.497 RESID 16 (C): C 172.669 172.669 174.375 -1.706 RESID 16 (C): CA 58.083 58.083 57.411 0.672 RESID 16 (C): CB 26.793 26.793 27.418 -0.625 RESID 16 (C): H 9.244 9.244 8.944 0.300 RESID 17 (L): N 125.275 125.275 127.561 -2.286 RESID 17 (L): HA 4.617 4.617 4.599 0.018 RESID 17 (L): C 176.005 176.005 176.481 -0.476 RESID 17 (L): CA 55.286 55.286 53.749 1.537 RESID 17 (L): CB 44.001 44.001 42.782 1.219 RESID 17 (L): H 8.764 8.764 8.910 -0.146 RESID 18 (E): N 121.631 121.631 122.359 -0.728 RESID 18 (E): HA 4.803 4.803 4.968 -0.165 RESID 18 (E): C 175.370 175.370 176.527 -1.157 RESID 18 (E): CA 54.904 54.904 55.482 -0.578 RESID 18 (E): CB 31.355 31.355 31.390 -0.035 RESID 18 (E): H 8.258 8.258 8.737 -0.479 RESID 19 (K): N 125.465 125.465 127.282 -1.817 RESID 19 (K): HA 3.084 3.084 4.265 -1.181 RESID 19 (K): C 176.678 176.678 176.694 -0.016 RESID 19 (K): CA 58.801 58.801 55.706 3.095 RESID 19 (K): CB 32.349 32.349 31.725 0.624 RESID 19 (K): H 8.251 8.251 8.681 -0.430 RESID 20 (G): N 113.155 113.155 116.123 -2.968 RESID 20 (G): CA 44.092 44.092 44.909 -0.817 RESID 20 (G): H 7.052 7.052 8.679 -1.627 RESID 21 (P): HA 4.239 4.239 4.254 -0.015 RESID 21 (P): C 177.124 177.124 176.481 0.643 RESID 21 (P): CA 64.310 64.310 65.433 -1.123 RESID 21 (P): CB 31.468 31.468 31.831 -0.362 RESID 22 (N): N 115.282 115.282 112.022 3.260 RESID 22 (N): HA 4.989 4.989 4.651 0.338 RESID 22 (N): C 174.953 174.953 173.746 1.207 RESID 22 (N): CA 51.127 51.127 52.261 -1.135 RESID 22 (N): CB 38.526 38.526 39.318 -0.792 RESID 22 (N): H 8.482 8.482 8.239 0.243 RESID 23 (G): N 107.435 107.435 105.822 1.613 RESID 23 (G): C 174.591 174.591 171.972 2.619 RESID 23 (G): CA 44.540 44.540 45.251 -0.711 RESID 23 (G): H 7.516 7.516 7.494 0.022 RESID 24 (Y): N 127.462 127.462 120.470 6.992 RESID 24 (Y): HA 4.442 4.442 5.082 -0.640 RESID 24 (Y): C 176.712 176.712 176.157 0.555 RESID 24 (Y): CA 60.976 60.976 57.045 3.930 RESID 24 (Y): CB 39.912 39.912 40.823 -0.911 RESID 24 (Y): H 11.731 11.731 8.353 3.378 RESID 25 (G): N 109.114 109.114 105.770 3.344 RESID 25 (G): C 173.539 173.539 173.317 0.222 RESID 25 (G): CA 46.093 46.093 45.150 0.943 RESID 25 (G): H 10.256 10.256 8.330 1.926 RESID 26 (F): N 113.233 113.233 115.307 -2.074 RESID 26 (F): HA 5.691 5.691 5.552 0.139 RESID 26 (F): C 171.291 171.291 173.835 -2.544 RESID 26 (F): CA 54.734 54.734 54.649 0.085 RESID 26 (F): CB 41.542 41.542 41.715 -0.173 RESID 26 (F): H 7.910 7.910 7.253 0.657 RESID 27 (H): N 119.266 119.266 120.115 -0.849 RESID 27 (H): HA 5.985 5.985 4.955 1.030 RESID 27 (H): C 174.083 174.083 173.868 0.215 RESID 27 (H): CA 54.753 54.753 55.483 -0.730 RESID 27 (H): CB 31.881 31.881 31.377 0.504 RESID 27 (H): H 8.706 8.706 9.123 -0.417 RESID 28 (L): N 128.190 128.190 128.608 -0.418 RESID 28 (L): HA 5.206 5.206 5.150 0.056 RESID 28 (L): C 175.334 175.334 175.330 0.004 RESID 28 (L): CA 53.171 53.171 53.150 0.021 RESID 28 (L): CB 46.017 46.017 43.632 2.385 RESID 28 (L): H 9.327 9.327 8.903 0.424 RESID 29 (H): N 127.677 127.677 120.373 7.304 RESID 29 (H): HA 5.853 5.853 4.905 0.948 RESID 29 (H): C 172.923 172.923 173.530 -0.607 RESID 29 (H): CA 54.771 54.771 53.333 1.438 RESID 29 (H): CB 33.458 33.458 33.030 0.428 RESID 29 (H): H 10.290 10.290 8.886 1.404 RESID 30 (G): N 113.160 113.160 108.820 4.340 RESID 30 (G): C 171.943 171.943 173.289 -1.346 RESID 30 (G): CA 44.571 44.571 44.165 0.406 RESID 30 (G): H 8.139 8.139 7.942 0.197 RESID 31 (E): N 120.770 120.770 125.091 -4.321 RESID 31 (E): HA 4.439 4.439 4.565 -0.126 RESID 31 (E): C 175.805 175.805 176.666 -0.861 RESID 31 (E): CA 54.473 54.473 55.213 -0.740 RESID 31 (E): CB 32.363 32.363 31.648 0.715 RESID 31 (E): H 9.123 9.123 8.284 0.839 RESID 32 (K): N 124.597 124.597 119.249 5.348 RESID 32 (K): HA 4.025 4.025 3.964 0.061 RESID 32 (K): C 177.819 177.819 177.119 0.700 RESID 32 (K): CA 58.269 58.269 56.940 1.329 RESID 32 (K): CB 31.874 31.874 30.784 1.090 RESID 32 (K): H 8.534 8.534 9.093 -0.559 RESID 33 (G): N 112.481 112.481 105.008 7.473 RESID 33 (G): C 173.451 173.451 174.448 -0.997 RESID 33 (G): CA 45.072 45.072 46.786 -1.714 RESID 33 (G): H 8.855 8.855 8.743 0.112 RESID 34 (K): N 119.731 119.731 119.823 -0.092 RESID 34 (K): HA 4.642 4.642 4.710 -0.068 RESID 34 (K): C 176.186 176.186 175.952 0.234 RESID 34 (K): CA 54.265 54.265 56.087 -1.822 RESID 34 (K): CB 34.866 34.866 35.056 -0.190 RESID 34 (K): H 7.743 7.743 7.746 -0.003 RESID 35 (L): N 125.255 125.255 121.870 3.385 RESID 35 (L): HA 4.389 4.389 4.547 -0.158 RESID 35 (L): C 177.491 177.491 177.622 -0.131 RESID 35 (L): CA 55.200 55.200 55.062 0.138 RESID 35 (L): CB 42.022 42.022 42.054 -0.033 RESID 35 (L): H 8.756 8.756 7.963 0.793 RESID 36 (G): N 112.190 112.190 112.757 -0.567 RESID 36 (G): C 172.397 172.397 173.049 -0.652 RESID 36 (G): CA 44.812 44.812 44.311 0.501 RESID 36 (G): H 8.558 8.558 8.262 0.296 RESID 37 (Q): N 120.566 120.566 122.354 -1.788 RESID 37 (Q): HA 4.956 4.956 5.012 -0.056 RESID 37 (Q): C 174.373 174.373 174.518 -0.145 RESID 37 (Q): CA 53.004 53.004 53.725 -0.721 RESID 37 (Q): CB 29.827 29.827 29.489 0.338 RESID 37 (Q): H 8.523 8.523 7.882 0.641 RESID 38 (Y): N 119.458 119.458 122.358 -2.900 RESID 38 (Y): HA 5.312 5.312 5.105 0.207 RESID 38 (Y): C 175.697 175.697 174.709 0.988 RESID 38 (Y): CA 55.754 55.754 55.949 -0.195 RESID 38 (Y): CB 42.509 42.509 42.548 -0.039 RESID 38 (Y): H 9.178 9.178 8.799 0.379 RESID 39 (I): N 121.489 121.489 122.149 -0.660 RESID 39 (I): HA 4.543 4.543 4.799 -0.256 RESID 39 (I): C 175.660 175.660 176.241 -0.581 RESID 39 (I): CA 58.638 58.638 60.717 -2.079 RESID 39 (I): CB 34.914 34.914 36.754 -1.840 RESID 39 (I): H 9.377 9.377 8.776 0.601 RESID 40 (R): N 129.668 129.668 128.448 1.220 RESID 40 (R): HA 4.315 4.315 4.484 -0.169 RESID 40 (R): C 175.098 175.098 175.584 -0.486 RESID 40 (R): CA 56.915 56.915 57.268 -0.353 RESID 40 (R): CB 31.459 31.459 32.020 -0.561 RESID 40 (R): H 9.198 9.198 9.242 -0.044 RESID 41 (L): N 116.188 116.188 117.850 -1.662 RESID 41 (L): HA 4.361 4.361 4.796 -0.435 RESID 41 (L): C 174.101 174.101 174.516 -0.415 RESID 41 (L): CA 54.728 54.728 54.359 0.369 RESID 41 (L): CB 45.040 45.040 45.953 -0.912 RESID 41 (L): H 7.256 7.256 7.800 -0.544 RESID 42 (V): N 126.199 126.199 122.636 3.563 RESID 42 (V): HA 4.285 4.285 4.685 -0.400 RESID 42 (V): C 175.715 175.715 174.926 0.789 RESID 42 (V): CA 61.802 61.802 60.927 0.875 RESID 42 (V): CB 32.891 32.891 34.145 -1.254 RESID 42 (V): H 8.833 8.833 8.365 0.468 RESID 43 (E): N 128.308 128.308 127.264 1.044 RESID 43 (E): HA 4.284 4.284 4.621 -0.337 RESID 43 (E): CA 54.706 54.706 53.760 0.947 RESID 43 (E): CB 27.816 27.816 31.533 -3.717 RESID 43 (E): H 9.018 9.018 8.954 0.064 RESID 44 (P): HA 4.528 4.528 4.353 0.175 RESID 44 (P): C 178.398 178.398 176.580 1.818 RESID 44 (P): CA 63.266 63.266 64.425 -1.159 RESID 44 (P): CB 31.431 31.431 31.894 -0.463 RESID 45 (G): N 113.447 113.447 107.612 5.835 RESID 45 (G): C 173.648 173.648 173.736 -0.088 RESID 45 (G): CA 45.561 45.561 44.631 0.930 RESID 45 (G): H 9.467 9.467 7.985 1.482 RESID 46 (S): N 114.357 114.357 116.523 -2.166 RESID 46 (S): HA 4.713 4.713 5.080 -0.367 RESID 46 (S): CA 57.146 57.146 55.824 1.322 RESID 46 (S): CB 64.398 64.398 64.947 -0.549 RESID 46 (S): H 7.522 7.522 7.568 -0.046 RESID 47 (P): HA 4.340 4.340 4.411 -0.071 RESID 47 (P): C 180.066 180.066 177.538 2.528 RESID 47 (P): CA 65.846 65.846 64.855 0.991 RESID 47 (P): CB 32.881 32.881 31.671 1.210 RESID 48 (A): N 117.519 117.519 121.329 -3.810 RESID 48 (A): HA 3.814 3.814 4.030 -0.216 RESID 48 (A): C 177.106 177.106 179.537 -2.431 RESID 48 (A): CA 55.153 55.153 55.419 -0.266 RESID 48 (A): CB 20.146 20.146 18.163 1.983 RESID 48 (A): H 8.291 8.291 7.839 0.452 RESID 49 (E): N 120.456 120.456 117.546 2.910 RESID 49 (E): HA 3.869 3.869 3.989 -0.120 RESID 49 (E): C 181.226 181.226 178.962 2.264 RESID 49 (E): CA 59.224 59.224 59.126 0.098 RESID 49 (E): CB 29.760 29.760 29.274 0.486 RESID 49 (E): H 8.094 8.094 7.954 0.140 RESID 50 (K): N 121.041 121.041 118.847 2.194 RESID 50 (K): HA 3.967 3.967 4.117 -0.150 RESID 50 (K): C 177.623 177.623 178.881 -1.258 RESID 50 (K): CA 58.783 58.783 58.517 0.266 RESID 50 (K): CB 31.847 31.847 32.355 -0.508 RESID 50 (K): H 8.357 8.357 7.312 1.045 RESID 51 (A): N 117.268 117.268 119.240 -1.972 RESID 51 (A): HA 4.337 4.337 4.146 0.191 RESID 51 (A): C 177.655 177.655 177.548 0.107 RESID 51 (A): CA 52.161 52.161 53.401 -1.240 RESID 51 (A): CB 20.729 20.729 19.561 1.168 RESID 51 (A): H 7.724 7.724 8.059 -0.335 RESID 52 (G): N 103.239 103.239 105.176 -1.937 RESID 52 (G): C 174.931 174.931 174.117 0.814 RESID 52 (G): CA 45.068 45.068 44.742 0.326 RESID 52 (G): H 7.552 7.552 7.814 -0.262 RESID 53 (L): N 120.997 120.997 122.286 -1.289 RESID 53 (L): HA 3.876 3.876 4.192 -0.316 RESID 53 (L): C 174.899 174.899 174.969 -0.070 RESID 53 (L): CA 55.206 55.206 55.375 -0.169 RESID 53 (L): CB 43.550 43.550 42.514 1.036 RESID 53 (L): H 7.403 7.403 7.623 -0.220 RESID 54 (L): N 122.996 122.996 125.804 -2.808 RESID 54 (L): HA 4.542 4.542 4.683 -0.141 RESID 54 (L): C 176.168 176.168 176.993 -0.825 RESID 54 (L): CA 52.995 52.995 52.851 0.144 RESID 54 (L): CB 45.607 45.607 44.920 0.687 RESID 54 (L): H 8.535 8.535 9.078 -0.543 RESID 55 (A): N 122.344 122.344 123.986 -1.642 RESID 55 (A): HA 3.805 3.805 4.254 -0.449 RESID 55 (A): C 179.341 179.341 177.577 1.764 RESID 55 (A): CA 53.015 53.015 52.864 0.151 RESID 55 (A): CB 17.146 17.146 17.688 -0.542 RESID 55 (A): H 8.555 8.555 8.528 0.027 RESID 56 (G): N 112.777 112.777 112.503 0.274 RESID 56 (G): C 174.482 174.482 174.424 0.058 RESID 56 (G): CA 44.184 44.184 44.859 -0.675 RESID 56 (G): H 9.495 9.495 8.170 1.325 RESID 57 (D): N 122.340 122.340 122.345 -0.005 RESID 57 (D): HA 4.575 4.575 4.522 0.053 RESID 57 (D): C 174.582 174.582 174.756 -0.174 RESID 57 (D): CA 55.324 55.324 56.049 -0.725 RESID 57 (D): CB 41.985 41.985 42.020 -0.035 RESID 57 (D): H 7.976 7.976 7.861 0.115 RESID 58 (R): N 121.851 121.851 123.170 -1.319 RESID 58 (R): HA 4.275 4.275 4.746 -0.471 RESID 58 (R): C 175.555 175.555 174.832 0.723 RESID 58 (R): CA 54.714 54.714 55.508 -0.794 RESID 58 (R): CB 32.425 32.425 31.883 0.542 RESID 58 (R): H 8.610 8.610 8.682 -0.072 RESID 59 (L): N 126.363 126.363 128.947 -2.584 RESID 59 (L): HA 4.106 4.106 4.598 -0.492 RESID 59 (L): C 174.627 174.627 175.013 -0.386 RESID 59 (L): CA 55.236 55.236 55.149 0.087 RESID 59 (L): CB 43.028 43.028 42.290 0.738 RESID 59 (L): H 8.143 8.143 7.941 0.202 RESID 60 (V): N 124.045 124.045 125.321 -1.276 RESID 60 (V): HA 3.983 3.983 4.075 -0.092 RESID 60 (V): CA 63.831 63.831 64.050 -0.219 RESID 60 (V): CB 33.328 33.328 33.083 0.245 RESID 60 (V): H 8.830 8.830 8.691 0.139 RESID 61 (E): N 112.667 112.667 116.537 -3.870 RESID 61 (E): HA 5.247 5.247 4.832 0.415 RESID 61 (E): C 175.760 175.760 174.408 1.352 RESID 61 (E): CA 54.229 54.229 55.044 -0.815 RESID 61 (E): CB 34.470 34.470 34.055 0.415 RESID 61 (E): H 7.392 7.392 7.553 -0.161 RESID 62 (V): N 118.225 118.225 121.501 -3.276 RESID 62 (V): HA 4.371 4.371 4.647 -0.276 RESID 62 (V): C 175.624 175.624 176.178 -0.554 RESID 62 (V): CA 60.751 60.751 61.237 -0.486 RESID 62 (V): CB 33.419 33.419 31.820 1.599 RESID 62 (V): H 8.380 8.380 8.670 -0.290 RESID 63 (N): N 129.457 129.457 127.001 2.456 RESID 63 (N): HA 4.239 4.239 4.290 -0.051 RESID 63 (N): C 175.094 175.094 176.341 -1.247 RESID 63 (N): CA 53.686 53.686 56.440 -2.754 RESID 63 (N): CB 36.478 36.478 37.374 -0.896 RESID 63 (N): H 9.930 9.930 9.504 0.426 RESID 64 (G): N 103.246 103.246 106.279 -3.033 RESID 64 (G): C 173.319 173.319 173.176 0.143 RESID 64 (G): CA 45.111 45.111 45.166 -0.055 RESID 64 (G): H 9.290 9.290 8.335 0.955 RESID 65 (E): N 119.126 119.126 120.470 -1.344 RESID 65 (E): HA 4.544 4.544 4.674 -0.130 RESID 65 (E): C 175.098 175.098 174.988 0.110 RESID 65 (E): CA 53.736 53.736 54.335 -0.599 RESID 65 (E): CB 30.595 30.595 32.390 -1.795 RESID 65 (E): H 7.565 7.565 7.752 -0.187 RESID 66 (N): N 123.554 123.554 120.643 2.911 RESID 66 (N): HA 4.731 4.731 4.700 0.031 RESID 66 (N): C 176.386 176.386 175.751 0.635 RESID 66 (N): CA 55.267 55.267 53.551 1.716 RESID 66 (N): CB 39.512 39.512 39.100 0.412 RESID 66 (N): H 8.960 8.960 8.777 0.183 RESID 67 (V): N 117.681 117.681 114.262 3.419 RESID 67 (V): HA 4.567 4.567 4.549 0.018 RESID 67 (V): C 177.518 177.518 176.335 1.183 RESID 67 (V): CA 59.860 59.860 61.148 -1.288 RESID 67 (V): CB 31.309 31.309 32.272 -0.963 RESID 67 (V): H 8.240 8.240 8.534 -0.294 RESID 68 (E): N 122.692 122.692 120.938 1.754 RESID 68 (E): HA 3.924 3.924 4.179 -0.255 RESID 68 (E): C 177.582 177.582 176.835 0.747 RESID 68 (E): CA 60.042 60.042 59.162 0.880 RESID 68 (E): CB 30.867 30.867 29.853 1.014 RESID 68 (E): H 8.579 8.579 8.456 0.123 RESID 69 (K): N 114.612 114.612 115.645 -1.033 RESID 69 (K): HA 4.518 4.518 4.396 0.122 RESID 69 (K): C 176.553 176.553 176.057 0.496 RESID 69 (K): CA 54.763 54.763 55.287 -0.524 RESID 69 (K): CB 31.805 31.805 32.507 -0.702 RESID 69 (K): H 8.743 8.743 8.262 0.481 RESID 70 (E): N 119.969 119.969 119.295 0.674 RESID 70 (E): HA 4.366 4.366 4.338 0.028 RESID 70 (E): C 176.404 176.404 176.642 -0.238 RESID 70 (E): CA 56.249 56.249 56.165 0.084 RESID 70 (E): CB 31.382 31.382 30.110 1.272 RESID 70 (E): H 6.975 6.975 7.411 -0.436 RESID 71 (T): N 110.273 110.273 111.484 -1.211 RESID 71 (T): HA 4.282 4.282 4.551 -0.269 RESID 71 (T): C 174.855 174.855 175.871 -1.016 RESID 71 (T): CA 60.333 60.333 61.942 -1.609 RESID 71 (T): CB 71.349 71.349 70.166 1.183 RESID 71 (T): H 8.671 8.671 8.174 0.497 RESID 72 (H): N 119.968 119.968 122.481 -2.513 RESID 72 (H): HA 3.553 3.553 4.315 -0.762 RESID 72 (H): C 176.331 176.331 177.304 -0.973 RESID 72 (H): CA 60.813 60.813 60.747 0.066 RESID 72 (H): CB 28.810 28.810 29.960 -1.150 RESID 72 (H): H 8.816 8.816 8.905 -0.089 RESID 73 (Q): N 114.321 114.321 117.770 -3.449 RESID 73 (Q): HA 3.821 3.821 3.865 -0.044 RESID 73 (Q): C 179.103 179.103 178.408 0.695 RESID 73 (Q): CA 58.770 58.770 58.758 0.012 RESID 73 (Q): CB 27.836 27.836 27.808 0.028 RESID 73 (Q): H 8.626 8.626 8.689 -0.063 RESID 74 (Q): N 120.108 120.108 119.165 0.943 RESID 74 (Q): HA 3.899 3.899 4.013 -0.114 RESID 74 (Q): C 179.352 179.352 178.676 0.676 RESID 74 (Q): CA 58.766 58.766 58.611 0.155 RESID 74 (Q): CB 28.701 28.701 28.437 0.264 RESID 74 (Q): H 7.695 7.695 7.635 0.060 RESID 75 (V): N 121.568 121.568 120.267 1.301 RESID 75 (V): HA 3.282 3.282 3.612 -0.330 RESID 75 (V): C 177.727 177.727 178.064 -0.337 RESID 75 (V): CA 67.876 67.876 66.451 1.425 RESID 75 (V): CB 30.827 30.827 31.479 -0.652 RESID 75 (V): H 8.219 8.219 8.265 -0.046 RESID 76 (V): N 119.965 119.965 119.099 0.866 RESID 76 (V): HA 3.118 3.118 3.563 -0.445 RESID 76 (V): C 178.072 178.072 178.233 -0.161 RESID 76 (V): CA 67.384 67.384 66.074 1.310 RESID 76 (V): CB 31.370 31.370 30.436 0.934 RESID 76 (V): H 8.412 8.412 7.770 0.642 RESID 77 (S): N 113.752 113.752 115.120 -1.368 RESID 77 (S): HA 3.993 3.993 4.115 -0.122 RESID 77 (S): C 177.038 177.038 176.746 0.292 RESID 77 (S): CA 62.262 62.262 61.797 0.466 RESID 77 (S): CB 62.275 62.275 63.046 -0.771 RESID 77 (S): H 8.079 8.079 8.383 -0.304 RESID 78 (R): N 120.883 120.883 120.801 0.082 RESID 78 (R): HA 3.965 3.965 4.043 -0.078 RESID 78 (R): C 179.352 179.352 178.952 0.400 RESID 78 (R): CA 59.252 59.252 59.242 0.010 RESID 78 (R): CB 30.790 30.790 30.306 0.484 RESID 78 (R): H 7.671 7.671 7.821 -0.150 RESID 79 (I): N 118.977 118.977 119.306 -0.329 RESID 79 (I): HA 3.470 3.470 3.775 -0.305 RESID 79 (I): C 178.670 178.670 177.637 1.033 RESID 79 (I): CA 65.299 65.299 64.901 0.398 RESID 79 (I): CB 37.464 37.464 37.750 -0.286 RESID 79 (I): H 7.947 7.947 7.887 0.060 RESID 80 (R): N 119.197 119.197 119.354 -0.157 RESID 80 (R): HA 4.078 4.078 4.160 -0.082 RESID 80 (R): C 177.587 177.587 178.800 -1.213 RESID 80 (R): CA 59.267 59.267 59.188 0.079 RESID 80 (R): CB 29.871 29.871 29.852 0.020 RESID 80 (R): H 8.626 8.626 8.354 0.272 RESID 81 (A): N 119.014 119.014 120.433 -1.419 RESID 81 (A): HA 4.065 4.065 4.143 -0.078 RESID 81 (A): C 177.945 177.945 177.108 0.837 RESID 81 (A): CA 53.214 53.214 53.023 0.191 RESID 81 (A): CB 18.517 18.517 18.787 -0.270 RESID 81 (A): H 7.569 7.569 7.466 0.103 RESID 82 (A): N 120.835 120.835 121.637 -0.802 RESID 82 (A): HA 4.273 4.273 4.352 -0.079 RESID 82 (A): C 177.427 177.427 175.810 1.617 RESID 82 (A): CA 51.901 51.901 51.770 0.131 RESID 82 (A): CB 18.111 18.111 19.718 -1.607 RESID 82 (A): H 7.115 7.115 7.359 -0.244 RESID 83 (L): N 121.263 121.263 124.248 -2.985 RESID 83 (L): HA 4.057 4.057 4.517 -0.460 RESID 83 (L): C 177.409 177.409 178.056 -0.647 RESID 83 (L): CA 56.741 56.741 54.383 2.358 RESID 83 (L): CB 40.740 40.740 43.315 -2.575 RESID 83 (L): H 8.294 8.294 8.530 -0.236 RESID 84 (N): N 115.770 115.770 119.271 -3.501 RESID 84 (N): HA 4.553 4.553 4.275 0.278 RESID 84 (N): C 173.694 173.694 174.162 -0.468 RESID 84 (N): CA 54.743 54.743 55.482 -0.739 RESID 84 (N): CB 39.481 39.481 38.109 1.372 RESID 84 (N): H 8.640 8.640 9.169 -0.529 RESID 85 (A): N 124.521 124.521 121.722 2.799 RESID 85 (A): HA 5.087 5.087 5.559 -0.472 RESID 85 (A): C 175.479 175.479 175.299 0.180 RESID 85 (A): CA 52.153 52.153 51.557 0.596 RESID 85 (A): CB 21.567 21.567 22.502 -0.935 RESID 85 (A): H 7.873 7.873 8.044 -0.171 RESID 86 (V): N 116.035 116.035 120.643 -4.608 RESID 86 (V): HA 4.598 4.598 4.381 0.217 RESID 86 (V): C 171.617 171.617 173.873 -2.256 RESID 86 (V): CA 60.246 60.246 60.596 -0.350 RESID 86 (V): CB 34.936 34.936 36.441 -1.505 RESID 86 (V): H 8.375 8.375 8.697 -0.322 RESID 87 (R): N 125.113 125.113 127.922 -2.809 RESID 87 (R): HA 5.124 5.124 4.714 0.410 RESID 87 (R): C 175.443 175.443 174.973 0.470 RESID 87 (R): CA 53.954 53.954 54.957 -1.003 RESID 87 (R): CB 31.368 31.368 30.712 0.656 RESID 87 (R): H 8.364 8.364 9.287 -0.923 RESID 88 (L): N 125.068 125.068 125.763 -0.695 RESID 88 (L): HA 5.019 5.019 4.703 0.316 RESID 88 (L): C 173.992 173.992 175.157 -1.165 RESID 88 (L): CA 52.189 52.189 53.667 -1.478 RESID 88 (L): CB 43.415 43.415 43.664 -0.249 RESID 88 (L): H 9.182 9.182 9.085 0.097 RESID 89 (L): N 127.397 127.397 128.651 -1.254 RESID 89 (L): HA 5.227 5.227 4.821 0.406 RESID 89 (L): C 175.769 175.769 174.782 0.987 RESID 89 (L): CA 53.724 53.724 54.005 -0.281 RESID 89 (L): CB 42.546 42.546 43.343 -0.797 RESID 89 (L): H 8.591 8.591 8.675 -0.084 RESID 90 (V): N 120.166 120.166 123.363 -3.197 RESID 90 (V): HA 5.445 5.445 5.443 0.002 RESID 90 (V): C 174.200 174.200 173.574 0.626 RESID 90 (V): CA 58.126 58.126 59.161 -1.035 RESID 90 (V): CB 36.971 36.971 35.624 1.347 RESID 90 (V): H 9.062 9.062 8.712 0.350 RESID 91 (V): N 111.939 111.939 121.103 -9.164 RESID 91 (V): HA 4.794 4.794 4.384 0.410 RESID 91 (V): C 174.210 174.210 173.752 0.458 RESID 91 (V): CA 59.026 59.026 59.629 -0.603 RESID 91 (V): CB 35.509 35.509 36.194 -0.685 RESID 91 (V): H 8.121 8.121 8.324 -0.203 RESID 92 (D): N 126.604 126.604 127.647 -1.043 RESID 92 (D): HA 4.994 4.994 4.795 0.199 RESID 92 (D): CA 53.200 53.200 54.424 -1.224 RESID 92 (D): CB 39.975 39.975 40.477 -0.502 RESID 92 (D): H 7.857 7.857 8.822 -0.965 RESID 93 (P): HA 4.437 4.437 4.201 0.236 RESID 93 (P): C 179.468 179.468 177.997 1.471 RESID 93 (P): CA 66.369 66.369 65.296 1.073 RESID 93 (P): CB 32.372 32.372 31.708 0.664 RESID 94 (E): N 119.397 119.397 116.330 3.067 RESID 94 (E): HA 4.079 4.079 4.008 0.071 RESID 94 (E): C 179.450 179.450 178.000 1.450 RESID 94 (E): CA 59.302 59.302 59.502 -0.200 RESID 94 (E): CB 28.833 28.833 27.840 0.993 RESID 94 (E): H 8.185 8.185 8.669 -0.484 RESID 95 (T): N 120.938 120.938 116.680 4.258 RESID 95 (T): HA 3.761 3.761 4.028 -0.267 RESID 95 (T): C 175.931 175.931 176.119 -0.188 RESID 95 (T): CA 65.877 65.877 66.756 -0.879 RESID 95 (T): CB 67.036 67.036 68.468 -1.432 RESID 95 (T): H 8.387 8.387 7.789 0.598 RESID 96 (D): N 120.544 120.544 121.561 -1.017 RESID 96 (D): HA 4.262 4.262 4.310 -0.048 RESID 96 (D): C 178.452 178.452 177.880 0.572 RESID 96 (D): CA 56.244 56.244 57.837 -1.593 RESID 96 (D): CB 41.033 41.033 40.915 0.118 RESID 96 (D): H 8.462 8.462 8.742 -0.280 RESID 97 (E): N 117.133 117.133 119.039 -1.906 RESID 97 (E): HA 3.894 3.894 3.927 -0.033 RESID 97 (E): C 178.833 178.833 178.820 0.013 RESID 97 (E): CA 59.252 59.252 59.107 0.145 RESID 97 (E): CB 29.283 29.283 29.709 -0.426 RESID 97 (E): H 7.725 7.725 7.652 0.073 RESID 98 (Q): N 118.645 118.645 119.414 -0.769 RESID 98 (Q): HA 4.017 4.017 4.115 -0.098 RESID 98 (Q): C 178.799 178.799 178.616 0.183 RESID 98 (Q): CA 58.287 58.287 58.195 0.092 RESID 98 (Q): CB 27.844 27.844 28.377 -0.533 RESID 98 (Q): H 7.770 7.770 7.558 0.212 RESID 99 (L): N 119.110 119.110 120.132 -1.022 RESID 99 (L): HA 3.957 3.957 3.845 0.112 RESID 99 (L): C 179.667 179.667 178.931 0.736 RESID 99 (L): CA 57.792 57.792 57.778 0.014 RESID 99 (L): CB 39.926 39.926 40.999 -1.073 RESID 99 (L): H 8.608 8.608 8.604 0.004 RESID 100 (Q): N 118.449 118.449 117.153 1.296 RESID 100 (Q): HA 4.035 4.035 4.013 0.022 RESID 100 (Q): C 179.787 179.787 178.227 1.560 RESID 100 (Q): CA 58.304 58.304 58.307 -0.003 RESID 100 (Q): CB 27.761 27.761 27.866 -0.105 RESID 100 (Q): H 8.234 8.234 8.028 0.206 RESID 101 (K): N 120.180 120.180 117.642 2.538 RESID 101 (K): HA 3.977 3.977 4.152 -0.175 RESID 101 (K): C 178.543 178.543 178.896 -0.353 RESID 101 (K): CA 58.785 58.785 57.485 1.300 RESID 101 (K): CB 31.883 31.883 32.327 -0.444 RESID 101 (K): H 7.828 7.828 7.749 0.079 RESID 102 (L): N 117.630 117.630 118.155 -0.525 RESID 102 (L): HA 4.200 4.200 4.207 -0.007 RESID 102 (L): C 177.569 177.569 178.333 -0.764 RESID 102 (L): CA 55.217 55.217 56.302 -1.085 RESID 102 (L): CB 43.026 43.026 42.757 0.269 RESID 102 (L): H 7.566 7.566 7.362 0.204 RESID 103 (G): N 108.792 108.792 106.126 2.666 RESID 103 (G): C 174.645 174.645 174.380 0.265 RESID 103 (G): CA 45.653 45.653 45.446 0.207 RESID 103 (G): H 7.876 7.876 8.392 -0.516 RESID 104 (V): N 120.385 120.385 119.075 1.310 RESID 104 (V): HA 3.886 3.886 4.103 -0.217 RESID 104 (V): C 175.370 175.370 175.389 -0.019 RESID 104 (V): CA 61.915 61.915 61.699 0.216 RESID 104 (V): CB 32.873 32.873 32.813 0.060 RESID 104 (V): H 7.764 7.764 7.597 0.167 RESID 105 (Q): N 124.948 124.948 125.209 -0.261 RESID 105 (Q): HA 4.176 4.176 4.474 -0.298 RESID 105 (Q): CA 55.699 55.699 55.241 0.458 RESID 105 (Q): CB 28.826 28.826 28.240 0.586 RESID 105 (Q): H 8.291 8.291 8.769 -0.478 RESID 106 (V): HA 3.509 3.509 3.753 -0.244 RESID 106 (V): CA 64.391 64.391 65.501 -1.110 RESID 106 (V): CB 30.336 30.336 30.759 -0.423 RESID 106 (V): H 8.579 8.579 8.079 0.500 RESID 108 (E): HA 3.638 3.638 4.476 -0.838 RESID 108 (E): CA 59.799 59.799 57.158 2.641 RESID 108 (E): CB 29.305 29.305 32.204 -2.899 RESID 108 (E): H 8.603 8.603 7.857 0.746 RESID 110 (L): HA 4.090 4.090 4.152 -0.062 RESID 110 (L): C 177.927 177.927 178.574 -0.647 RESID 110 (L): CA 56.263 56.263 57.255 -0.993 RESID 110 (L): CB 41.992 41.992 41.963 0.029 RESID 111 (L): N 116.789 116.789 115.936 0.853 RESID 111 (L): HA 4.130 4.130 4.119 0.011 RESID 111 (L): C 177.641 177.641 177.285 0.356 RESID 111 (L): CA 55.736 55.736 56.695 -0.959 RESID 111 (L): CB 41.020 41.020 41.666 -0.646 RESID 111 (L): H 7.857 7.857 7.685 0.172 RESID 112 (R): N 119.089 119.089 116.326 2.763 RESID 112 (R): HA 4.211 4.211 4.512 -0.301 RESID 112 (R): C 176.289 176.289 174.821 1.468 RESID 112 (R): CA 55.717 55.717 54.263 1.454 RESID 112 (R): CB 30.340 30.340 28.631 1.709 RESID 112 (R): H 7.568 7.568 7.462 0.106 RESID 113 (A): N 123.800 123.800 124.132 -0.332 RESID 113 (A): HA 4.187 4.187 4.610 -0.423 RESID 113 (A): C 177.826 177.826 176.867 0.959 RESID 113 (A): CA 52.678 52.678 51.806 0.872 RESID 113 (A): CB 18.661 18.661 20.229 -1.568 RESID 113 (A): H 7.999 7.999 7.619 0.380 RESID 114 (Q): N 118.539 118.539 122.076 -3.537 RESID 114 (Q): HA 4.204 4.204 4.498 -0.294 RESID 114 (Q): C 175.858 175.858 174.872 0.986 RESID 114 (Q): CA 55.594 55.594 54.877 0.717 RESID 114 (Q): CB 28.815 28.815 30.426 -1.611 RESID 114 (Q): H 8.175 8.175 8.175 0.000 RESID 115 (E): N 121.621 121.621 118.415 3.206 RESID 115 (E): HA 4.179 4.179 4.068 0.111 RESID 115 (E): C 175.680 175.680 175.090 0.590 RESID 115 (E): CA 55.746 55.746 56.570 -0.824 RESID 115 (E): CB 30.081 30.081 28.340 1.741 RESID 115 (E): H 8.218 8.218 8.660 -0.442 RESID 116 (A): N 126.459 126.459 124.001 2.458 RESID 116 (A): HA 4.502 4.502 4.562 -0.060 RESID 116 (A): CA 50.149 50.149 50.448 -0.299 RESID 116 (A): CB 17.669 17.669 19.399 -1.730 RESID 116 (A): H 8.315 8.315 8.048 0.267 RESID 117 (P): HA 4.353 4.353 4.606 -0.253 RESID 117 (P): C 177.623 177.623 176.325 1.298 RESID 117 (P): CA 62.951 62.951 62.546 0.405 RESID 117 (P): CB 31.804 31.804 32.757 -0.953 RESID 118 (G): N 109.255 109.255 107.874 1.381 RESID 118 (G): C 173.915 173.915 174.370 -0.455 RESID 118 (G): CA 45.057 45.057 44.611 0.445 RESID 118 (G): H 8.468 8.468 8.176 0.292 RESID 119 (Q): N 120.016 120.016 120.831 -0.815 RESID 119 (Q): HA 4.264 4.264 4.480 -0.216 RESID 119 (Q): C 174.735 174.735 175.063 -0.328 RESID 119 (Q): CA 55.213 55.213 54.704 0.509 RESID 119 (Q): CB 29.309 29.309 26.556 2.753 RESID 119 (Q): H 8.132 8.132 8.583 -0.451 N HA C CA CB H RESID 6 (D): 5.705 -0.289 ----- -0.345 -1.523 -0.339 RESID 7 (P): ----- -0.489 0.266 1.475 -1.175 ----- RESID 8 (F): -3.440 -0.056 0.472 1.761 0.299 -0.579 RESID 9 (T): -5.339 0.040 -1.459 -0.680 0.380 -0.287 RESID 10 (M): 0.372 -0.155 ----- -3.143 ----- -0.451 RESID 11 (L): ----- -0.041 ----- 0.318 0.725 ----- RESID 12 (P): ----- -0.002 -2.362 0.212 -1.136 ----- RESID 13 (R): -0.627 -0.164 -0.774 -0.498 0.483 0.204 RESID 14 (L): -0.851 0.248 -0.279 -1.650 -0.371 0.044 RESID 15 (C): -0.151 -0.044 -0.387 -0.658 0.577 0.179 RESID 16 (C): -0.058 -0.497 -1.706 0.672 -0.625 0.300 RESID 17 (L): -2.286 0.018 -0.476 1.537 1.219 -0.146 RESID 18 (E): -0.728 -0.165 -1.157 -0.578 -0.035 -0.479 RESID 19 (K): -1.817 -1.181 -0.016 3.095 0.624 -0.430 RESID 20 (G): -2.968 ----- ----- -0.817 ----- -1.627 RESID 21 (P): ----- -0.015 0.643 -1.123 -0.362 ----- RESID 22 (N): 3.260 0.338 1.207 -1.135 -0.792 0.243 RESID 23 (G): 1.613 ----- 2.619 -0.711 ----- 0.022 RESID 24 (Y): 6.992 -0.640 0.555 3.930 -0.911 3.378 RESID 25 (G): 3.344 ----- 0.222 0.943 ----- 1.926 RESID 26 (F): -2.074 0.139 -2.544 0.085 -0.173 0.657 RESID 27 (H): -0.849 1.030 0.215 -0.730 0.504 -0.417 RESID 28 (L): -0.418 0.056 0.004 0.021 2.385 0.424 RESID 29 (H): 7.304 0.948 -0.607 1.438 0.428 1.404 RESID 30 (G): 4.340 ----- -1.346 0.406 ----- 0.197 RESID 31 (E): -4.321 -0.126 -0.861 -0.740 0.715 0.839 RESID 32 (K): 5.348 0.061 0.700 1.329 1.090 -0.559 RESID 33 (G): 7.473 ----- -0.997 -1.714 ----- 0.112 RESID 34 (K): -0.092 -0.068 0.234 -1.822 -0.190 -0.003 RESID 35 (L): 3.385 -0.158 -0.131 0.138 -0.033 0.793 RESID 36 (G): -0.567 ----- -0.652 0.501 ----- 0.296 RESID 37 (Q): -1.788 -0.056 -0.145 -0.721 0.338 0.641 RESID 38 (Y): -2.900 0.207 0.988 -0.195 -0.039 0.379 RESID 39 (I): -0.660 -0.256 -0.581 -2.079 -1.840 0.601 RESID 40 (R): 1.220 -0.169 -0.486 -0.353 -0.561 -0.044 RESID 41 (L): -1.662 -0.435 -0.415 0.369 -0.912 -0.544 RESID 42 (V): 3.563 -0.400 0.789 0.875 -1.254 0.468 RESID 43 (E): 1.044 -0.337 ----- 0.947 -3.717 0.064 RESID 44 (P): ----- 0.175 1.818 -1.159 -0.463 ----- RESID 45 (G): 5.835 ----- -0.088 0.930 ----- 1.482 RESID 46 (S): -2.166 -0.367 ----- 1.322 -0.549 -0.046 RESID 47 (P): ----- -0.071 2.528 0.991 1.210 ----- RESID 48 (A): -3.810 -0.216 -2.431 -0.266 1.983 0.452 RESID 49 (E): 2.910 -0.120 2.264 0.098 0.486 0.140 RESID 50 (K): 2.194 -0.150 -1.258 0.266 -0.508 1.045 RESID 51 (A): -1.972 0.191 0.107 -1.240 1.168 -0.335 RESID 52 (G): -1.937 ----- 0.814 0.326 ----- -0.262 RESID 53 (L): -1.289 -0.316 -0.070 -0.169 1.036 -0.220 RESID 54 (L): -2.808 -0.141 -0.825 0.144 0.687 -0.543 RESID 55 (A): -1.642 -0.449 1.764 0.151 -0.542 0.027 RESID 56 (G): 0.274 ----- 0.058 -0.675 ----- 1.325 RESID 57 (D): -0.005 0.053 -0.174 -0.725 -0.035 0.115 RESID 58 (R): -1.319 -0.471 0.723 -0.794 0.542 -0.072 RESID 59 (L): -2.584 -0.492 -0.386 0.087 0.738 0.202 RESID 60 (V): -1.276 -0.092 ----- -0.219 0.245 0.139 RESID 61 (E): -3.870 0.415 1.352 -0.815 0.415 -0.161 RESID 62 (V): -3.276 -0.276 -0.554 -0.486 1.599 -0.290 RESID 63 (N): 2.456 -0.051 -1.247 -2.754 -0.896 0.426 RESID 64 (G): -3.033 ----- 0.143 -0.055 ----- 0.955 RESID 65 (E): -1.344 -0.130 0.110 -0.599 -1.795 -0.187 RESID 66 (N): 2.911 0.031 0.635 1.716 0.412 0.183 RESID 67 (V): 3.419 0.018 1.183 -1.288 -0.963 -0.294 RESID 68 (E): 1.754 -0.255 0.747 0.880 1.014 0.123 RESID 69 (K): -1.033 0.122 0.496 -0.524 -0.702 0.481 RESID 70 (E): 0.674 0.028 -0.238 0.084 1.272 -0.436 RESID 71 (T): -1.211 -0.269 -1.016 -1.609 1.183 0.497 RESID 72 (H): -2.513 -0.762 -0.973 0.066 -1.150 -0.089 RESID 73 (Q): -3.449 -0.044 0.695 0.012 0.028 -0.063 RESID 74 (Q): 0.943 -0.114 0.676 0.155 0.264 0.060 RESID 75 (V): 1.301 -0.330 -0.337 1.425 -0.652 -0.046 RESID 76 (V): 0.866 -0.445 -0.161 1.310 0.934 0.642 RESID 77 (S): -1.368 -0.122 0.292 0.466 -0.771 -0.304 RESID 78 (R): 0.082 -0.078 0.400 0.010 0.484 -0.150 RESID 79 (I): -0.329 -0.305 1.033 0.398 -0.286 0.060 RESID 80 (R): -0.157 -0.082 -1.213 0.079 0.020 0.272 RESID 81 (A): -1.419 -0.078 0.837 0.191 -0.270 0.103 RESID 82 (A): -0.802 -0.079 1.617 0.131 -1.607 -0.244 RESID 83 (L): -2.985 -0.460 -0.647 2.358 -2.575 -0.236 RESID 84 (N): -3.501 0.278 -0.468 -0.739 1.372 -0.529 RESID 85 (A): 2.799 -0.472 0.180 0.596 -0.935 -0.171 RESID 86 (V): -4.608 0.217 -2.256 -0.350 -1.505 -0.322 RESID 87 (R): -2.809 0.410 0.470 -1.003 0.656 -0.923 RESID 88 (L): -0.695 0.316 -1.165 -1.478 -0.249 0.097 RESID 89 (L): -1.254 0.406 0.987 -0.281 -0.797 -0.084 RESID 90 (V): -3.197 0.002 0.626 -1.035 1.347 0.350 RESID 91 (V): -9.164 0.410 0.458 -0.603 -0.685 -0.203 RESID 92 (D): -1.043 0.199 ----- -1.224 -0.502 -0.965 RESID 93 (P): ----- 0.236 1.471 1.073 0.664 ----- RESID 94 (E): 3.067 0.071 1.450 -0.200 0.993 -0.484 RESID 95 (T): 4.258 -0.267 -0.188 -0.879 -1.432 0.598 RESID 96 (D): -1.017 -0.048 0.572 -1.593 0.118 -0.280 RESID 97 (E): -1.906 -0.033 0.013 0.145 -0.426 0.073 RESID 98 (Q): -0.769 -0.098 0.183 0.092 -0.533 0.212 RESID 99 (L): -1.022 0.112 0.736 0.014 -1.073 0.004 RESID 100 (Q): 1.296 0.022 1.560 -0.003 -0.105 0.206 RESID 101 (K): 2.538 -0.175 -0.353 1.300 -0.444 0.079 RESID 102 (L): -0.525 -0.007 -0.764 -1.085 0.269 0.204 RESID 103 (G): 2.666 ----- 0.265 0.207 ----- -0.516 RESID 104 (V): 1.310 -0.217 -0.019 0.216 0.060 0.167 RESID 105 (Q): -0.261 -0.298 ----- 0.458 0.586 -0.478 RESID 106 (V): ----- -0.244 ----- -1.110 -0.423 0.500 RESID 108 (E): ----- -0.838 ----- 2.641 -2.899 0.746 RESID 110 (L): ----- -0.062 -0.647 -0.993 0.029 ----- RESID 111 (L): 0.853 0.011 0.356 -0.959 -0.646 0.172 RESID 112 (R): 2.763 -0.301 1.468 1.454 1.709 0.106 RESID 113 (A): -0.332 -0.423 0.959 0.872 -1.568 0.380 RESID 114 (Q): -3.537 -0.294 0.986 0.717 -1.611 0.000 RESID 115 (E): 3.206 0.111 0.590 -0.824 1.741 -0.442 RESID 116 (A): 2.458 -0.060 ----- -0.299 -1.730 0.267 RESID 117 (P): ----- -0.253 1.298 0.405 -0.953 ----- RESID 118 (G): 1.381 ----- -0.455 0.445 ----- 0.292 RESID 119 (Q): -0.815 -0.216 -0.328 0.509 2.753 -0.451 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 102 Average Difference: 0.092 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 125 Average Difference: 0.070 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 101 Average Difference: -0.092 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 113 Average Difference: 0.022 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 100 Average Difference: 0.113 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 104 Average Difference: -0.099 +/- 0.608 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 123.930 -4.329 RESID 5 (I): HA 4.101 4.101 4.424 -0.323 RESID 5 (I): C 175.692 175.692 174.476 1.216 RESID 5 (I): CA 60.746 60.746 60.687 0.059 RESID 5 (I): CB 38.717 38.717 37.503 1.214 RESID 5 (I): H 8.390 8.390 8.197 0.193 RESID 6 (D): N 126.481 126.481 129.923 -3.442 RESID 6 (D): HA 4.713 4.713 4.946 -0.233 RESID 6 (D): CA 52.304 52.304 51.863 0.441 RESID 6 (D): CB 40.580 40.580 42.648 -2.068 RESID 6 (D): H 8.415 8.415 8.417 -0.002 RESID 7 (P): HA 4.194 4.194 4.252 -0.058 RESID 7 (P): C 176.460 176.460 176.777 -0.317 RESID 7 (P): CA 63.261 63.261 62.071 1.190 RESID 7 (P): CB 31.612 31.612 32.380 -0.768 RESID 8 (F): N 117.739 117.739 118.482 -0.743 RESID 8 (F): HA 4.587 4.587 4.474 0.113 RESID 8 (F): C 175.623 175.623 175.373 0.250 RESID 8 (F): CA 57.296 57.296 58.282 -0.986 RESID 8 (F): CB 38.487 38.487 37.348 1.139 RESID 8 (F): H 8.019 8.019 8.352 -0.333 RESID 9 (T): N 112.187 112.187 117.279 -5.092 RESID 9 (T): HA 4.394 4.394 4.561 -0.167 RESID 9 (T): C 173.216 173.216 174.143 -0.927 RESID 9 (T): CA 60.973 60.973 60.435 0.538 RESID 9 (T): CB 69.430 69.430 70.259 -0.829 RESID 9 (T): H 7.963 7.963 7.995 -0.032 RESID 10 (M): N 121.050 121.050 119.948 1.102 RESID 10 (M): HA 4.353 4.353 4.213 0.140 RESID 10 (M): CA 52.458 52.458 55.167 -2.709 RESID 10 (M): H 7.656 7.656 8.599 -0.943 RESID 11 (L): HA 4.733 4.733 4.683 0.050 RESID 11 (L): CA 52.556 52.556 51.059 1.497 RESID 11 (L): CB 44.033 44.033 40.999 3.034 RESID 12 (P): HA 4.651 4.651 4.485 0.166 RESID 12 (P): C 173.267 173.267 176.257 -2.990 RESID 12 (P): CA 62.345 62.345 62.908 -0.563 RESID 12 (P): CB 31.887 31.887 31.742 0.145 RESID 13 (R): N 117.934 117.934 124.059 -6.125 RESID 13 (R): HA 4.459 4.459 4.549 -0.090 RESID 13 (R): C 173.541 173.541 174.941 -1.400 RESID 13 (R): CA 54.258 54.258 54.932 -0.674 RESID 13 (R): CB 32.391 32.391 31.175 1.216 RESID 13 (R): H 8.537 8.537 8.289 0.248 RESID 14 (L): N 124.983 124.983 126.731 -1.748 RESID 14 (L): HA 4.821 4.821 4.776 0.045 RESID 14 (L): C 176.077 176.077 176.310 -0.233 RESID 14 (L): CA 53.090 53.090 54.292 -1.202 RESID 14 (L): CB 42.526 42.526 42.848 -0.322 RESID 14 (L): H 8.613 8.613 8.560 0.053 RESID 15 (C): N 127.290 127.290 126.767 0.523 RESID 15 (C): HA 4.615 4.615 4.707 -0.092 RESID 15 (C): C 173.593 173.593 174.161 -0.568 RESID 15 (C): CA 57.788 57.788 58.177 -0.389 RESID 15 (C): CB 29.344 29.344 29.282 0.062 RESID 15 (C): H 9.221 9.221 9.190 0.031 RESID 16 (C): N 125.599 125.599 126.180 -0.581 RESID 16 (C): HA 4.658 4.658 5.155 -0.497 RESID 16 (C): C 172.669 172.669 174.094 -1.425 RESID 16 (C): CA 58.083 58.083 56.971 1.111 RESID 16 (C): CB 26.793 26.793 26.929 -0.136 RESID 16 (C): H 9.244 9.244 9.018 0.226 RESID 17 (L): N 125.275 125.275 126.489 -1.214 RESID 17 (L): HA 4.617 4.617 4.600 0.017 RESID 17 (L): C 176.005 176.005 176.125 -0.120 RESID 17 (L): CA 55.286 55.286 54.072 1.214 RESID 17 (L): CB 44.001 44.001 44.018 -0.017 RESID 17 (L): H 8.764 8.764 8.749 0.015 RESID 18 (E): N 121.631 121.631 122.533 -0.902 RESID 18 (E): HA 4.803 4.803 5.052 -0.249 RESID 18 (E): C 175.370 175.370 176.249 -0.879 RESID 18 (E): CA 54.904 54.904 54.383 0.521 RESID 18 (E): CB 31.355 31.355 32.846 -1.491 RESID 18 (E): H 8.258 8.258 8.773 -0.515 RESID 19 (K): N 125.465 125.465 126.649 -1.184 RESID 19 (K): HA 3.084 3.084 3.891 -0.807 RESID 19 (K): C 176.678 176.678 175.899 0.779 RESID 19 (K): CA 58.801 58.801 56.806 1.995 RESID 19 (K): CB 32.349 32.349 32.606 -0.257 RESID 19 (K): H 8.251 8.251 8.665 -0.414 RESID 20 (G): N 113.155 113.155 115.020 -1.865 RESID 20 (G): CA 44.092 44.092 44.011 0.080 RESID 20 (G): H 7.052 7.052 7.958 -0.906 RESID 21 (P): HA 4.239 4.239 4.258 -0.019 RESID 21 (P): C 177.124 177.124 176.733 0.391 RESID 21 (P): CA 64.310 64.310 65.415 -1.105 RESID 21 (P): CB 31.468 31.468 31.941 -0.473 RESID 22 (N): N 115.282 115.282 111.855 3.427 RESID 22 (N): HA 4.989 4.989 4.688 0.301 RESID 22 (N): C 174.953 174.953 174.061 0.892 RESID 22 (N): CA 51.127 51.127 52.333 -1.206 RESID 22 (N): CB 38.526 38.526 40.251 -1.725 RESID 22 (N): H 8.482 8.482 8.182 0.299 RESID 23 (G): N 107.435 107.435 106.974 0.461 RESID 23 (G): C 174.591 174.591 173.682 0.909 RESID 23 (G): CA 44.540 44.540 44.925 -0.385 RESID 23 (G): H 7.516 7.516 7.507 0.009 RESID 24 (Y): N 127.462 127.462 120.779 6.683 RESID 24 (Y): HA 4.442 4.442 4.721 -0.279 RESID 24 (Y): C 176.712 176.712 176.804 -0.092 RESID 24 (Y): CA 60.976 60.976 59.212 1.764 RESID 24 (Y): CB 39.912 39.912 39.519 0.393 RESID 24 (Y): H 11.731 11.731 8.493 3.237 RESID 25 (G): N 109.114 109.114 103.778 5.336 RESID 25 (G): C 173.539 173.539 173.411 0.128 RESID 25 (G): CA 46.093 46.093 44.913 1.180 RESID 25 (G): H 10.256 10.256 8.360 1.896 RESID 26 (F): N 113.233 113.233 116.331 -3.098 RESID 26 (F): HA 5.691 5.691 5.815 -0.124 RESID 26 (F): C 171.291 171.291 173.798 -2.507 RESID 26 (F): CA 54.734 54.734 54.498 0.236 RESID 26 (F): CB 41.542 41.542 41.866 -0.324 RESID 26 (F): H 7.910 7.910 7.571 0.339 RESID 27 (H): N 119.266 119.266 120.728 -1.462 RESID 27 (H): HA 5.985 5.985 4.843 1.142 RESID 27 (H): C 174.083 174.083 173.838 0.245 RESID 27 (H): CA 54.753 54.753 55.281 -0.528 RESID 27 (H): CB 31.881 31.881 32.095 -0.214 RESID 27 (H): H 8.706 8.706 9.118 -0.412 RESID 28 (L): N 128.190 128.190 128.250 -0.060 RESID 28 (L): HA 5.206 5.206 4.979 0.227 RESID 28 (L): C 175.334 175.334 175.424 -0.090 RESID 28 (L): CA 53.171 53.171 53.297 -0.126 RESID 28 (L): CB 46.017 46.017 42.410 3.607 RESID 28 (L): H 9.327 9.327 8.713 0.614 RESID 29 (H): N 127.677 127.677 126.208 1.469 RESID 29 (H): HA 5.853 5.853 5.016 0.837 RESID 29 (H): C 172.923 172.923 173.978 -1.055 RESID 29 (H): CA 54.771 54.771 54.643 0.128 RESID 29 (H): CB 33.458 33.458 33.792 -0.334 RESID 29 (H): H 10.290 10.290 9.325 0.965 RESID 30 (G): N 113.160 113.160 111.232 1.928 RESID 30 (G): C 171.943 171.943 172.910 -0.967 RESID 30 (G): CA 44.571 44.571 44.712 -0.141 RESID 30 (G): H 8.139 8.139 7.693 0.446 RESID 31 (E): N 120.770 120.770 121.745 -0.975 RESID 31 (E): HA 4.439 4.439 4.368 0.071 RESID 31 (E): C 175.805 175.805 176.750 -0.945 RESID 31 (E): CA 54.473 54.473 54.790 -0.317 RESID 31 (E): CB 32.363 32.363 30.997 1.366 RESID 31 (E): H 9.123 9.123 8.484 0.639 RESID 32 (K): N 124.597 124.597 124.346 0.251 RESID 32 (K): HA 4.025 4.025 4.213 -0.188 RESID 32 (K): C 177.819 177.819 175.873 1.946 RESID 32 (K): CA 58.269 58.269 55.977 2.292 RESID 32 (K): CB 31.874 31.874 31.362 0.512 RESID 32 (K): H 8.534 8.534 8.502 0.032 RESID 33 (G): N 112.481 112.481 112.478 0.003 RESID 33 (G): C 173.451 173.451 174.179 -0.728 RESID 33 (G): CA 45.072 45.072 45.880 -0.808 RESID 33 (G): H 8.855 8.855 8.200 0.655 RESID 34 (K): N 119.731 119.731 119.049 0.682 RESID 34 (K): HA 4.642 4.642 4.484 0.158 RESID 34 (K): C 176.186 176.186 175.755 0.431 RESID 34 (K): CA 54.265 54.265 56.224 -1.959 RESID 34 (K): CB 34.866 34.866 33.889 0.977 RESID 34 (K): H 7.743 7.743 7.956 -0.213 RESID 35 (L): N 125.255 125.255 121.244 4.011 RESID 35 (L): HA 4.389 4.389 4.527 -0.138 RESID 35 (L): C 177.491 177.491 177.382 0.109 RESID 35 (L): CA 55.200 55.200 55.127 0.074 RESID 35 (L): CB 42.022 42.022 42.529 -0.506 RESID 35 (L): H 8.756 8.756 7.900 0.856 RESID 36 (G): N 112.190 112.190 110.148 2.042 RESID 36 (G): C 172.397 172.397 172.676 -0.279 RESID 36 (G): CA 44.812 44.812 44.899 -0.087 RESID 36 (G): H 8.558 8.558 8.521 0.037 RESID 37 (Q): N 120.566 120.566 119.580 0.986 RESID 37 (Q): HA 4.956 4.956 4.997 -0.041 RESID 37 (Q): C 174.373 174.373 174.770 -0.397 RESID 37 (Q): CA 53.004 53.004 54.625 -1.621 RESID 37 (Q): CB 29.827 29.827 29.364 0.463 RESID 37 (Q): H 8.523 8.523 7.695 0.828 RESID 38 (Y): N 119.458 119.458 123.441 -3.983 RESID 38 (Y): HA 5.312 5.312 5.131 0.181 RESID 38 (Y): C 175.697 175.697 174.931 0.766 RESID 38 (Y): CA 55.754 55.754 56.381 -0.627 RESID 38 (Y): CB 42.509 42.509 42.473 0.036 RESID 38 (Y): H 9.178 9.178 8.722 0.456 RESID 39 (I): N 121.489 121.489 123.879 -2.390 RESID 39 (I): HA 4.543 4.543 4.667 -0.124 RESID 39 (I): C 175.660 175.660 176.558 -0.898 RESID 39 (I): CA 58.638 58.638 61.006 -2.368 RESID 39 (I): CB 34.914 34.914 35.838 -0.924 RESID 39 (I): H 9.377 9.377 8.589 0.788 RESID 40 (R): N 129.668 129.668 129.708 -0.040 RESID 40 (R): HA 4.315 4.315 4.412 -0.097 RESID 40 (R): C 175.098 175.098 175.332 -0.234 RESID 40 (R): CA 56.915 56.915 57.420 -0.505 RESID 40 (R): CB 31.459 31.459 31.753 -0.294 RESID 40 (R): H 9.198 9.198 9.177 0.021 RESID 41 (L): N 116.188 116.188 118.721 -2.533 RESID 41 (L): HA 4.361 4.361 4.636 -0.275 RESID 41 (L): C 174.101 174.101 174.202 -0.101 RESID 41 (L): CA 54.728 54.728 55.087 -0.359 RESID 41 (L): CB 45.040 45.040 46.054 -1.014 RESID 41 (L): H 7.256 7.256 7.675 -0.419 RESID 42 (V): N 126.199 126.199 125.308 0.891 RESID 42 (V): HA 4.285 4.285 5.032 -0.747 RESID 42 (V): C 175.715 175.715 175.116 0.599 RESID 42 (V): CA 61.802 61.802 60.121 1.681 RESID 42 (V): CB 32.891 32.891 34.440 -1.549 RESID 42 (V): H 8.833 8.833 8.398 0.435 RESID 43 (E): N 128.308 128.308 127.975 0.333 RESID 43 (E): HA 4.284 4.284 4.836 -0.552 RESID 43 (E): CA 54.706 54.706 53.840 0.866 RESID 43 (E): CB 27.816 27.816 29.389 -1.573 RESID 43 (E): H 9.018 9.018 8.727 0.291 RESID 44 (P): HA 4.528 4.528 4.370 0.158 RESID 44 (P): C 178.398 178.398 177.141 1.257 RESID 44 (P): CA 63.266 63.266 64.202 -0.936 RESID 44 (P): CB 31.431 31.431 31.878 -0.447 RESID 45 (G): N 113.447 113.447 108.306 5.141 RESID 45 (G): C 173.648 173.648 173.603 0.045 RESID 45 (G): CA 45.561 45.561 44.647 0.914 RESID 45 (G): H 9.467 9.467 7.904 1.563 RESID 46 (S): N 114.357 114.357 116.698 -2.341 RESID 46 (S): HA 4.713 4.713 4.984 -0.271 RESID 46 (S): CA 57.146 57.146 55.743 1.403 RESID 46 (S): CB 64.398 64.398 65.172 -0.774 RESID 46 (S): H 7.522 7.522 7.467 0.055 RESID 47 (P): HA 4.340 4.340 4.391 -0.051 RESID 47 (P): C 180.066 180.066 177.693 2.373 RESID 47 (P): CA 65.846 65.846 64.491 1.355 RESID 47 (P): CB 32.881 32.881 31.784 1.097 RESID 48 (A): N 117.519 117.519 122.945 -5.426 RESID 48 (A): HA 3.814 3.814 3.893 -0.079 RESID 48 (A): C 177.106 177.106 178.865 -1.759 RESID 48 (A): CA 55.153 55.153 55.474 -0.321 RESID 48 (A): CB 20.146 20.146 18.527 1.619 RESID 48 (A): H 8.291 8.291 7.741 0.550 RESID 49 (E): N 120.456 120.456 116.629 3.827 RESID 49 (E): HA 3.869 3.869 4.232 -0.363 RESID 49 (E): C 181.226 181.226 178.716 2.510 RESID 49 (E): CA 59.224 59.224 58.533 0.690 RESID 49 (E): CB 29.760 29.760 29.243 0.517 RESID 49 (E): H 8.094 8.094 7.848 0.245 RESID 50 (K): N 121.041 121.041 119.481 1.560 RESID 50 (K): HA 3.967 3.967 4.120 -0.153 RESID 50 (K): C 177.623 177.623 178.294 -0.671 RESID 50 (K): CA 58.783 58.783 58.255 0.528 RESID 50 (K): CB 31.847 31.847 32.258 -0.410 RESID 50 (K): H 8.357 8.357 7.375 0.983 RESID 51 (A): N 117.268 117.268 119.620 -2.352 RESID 51 (A): HA 4.337 4.337 4.187 0.150 RESID 51 (A): C 177.655 177.655 177.131 0.524 RESID 51 (A): CA 52.161 52.161 53.224 -1.063 RESID 51 (A): CB 20.729 20.729 19.261 1.468 RESID 51 (A): H 7.724 7.724 7.934 -0.210 RESID 52 (G): N 103.239 103.239 104.167 -0.928 RESID 52 (G): C 174.931 174.931 174.529 0.402 RESID 52 (G): CA 45.068 45.068 44.773 0.295 RESID 52 (G): H 7.552 7.552 7.271 0.281 RESID 53 (L): N 120.997 120.997 123.336 -2.339 RESID 53 (L): HA 3.876 3.876 4.028 -0.152 RESID 53 (L): C 174.899 174.899 175.403 -0.504 RESID 53 (L): CA 55.206 55.206 56.319 -1.113 RESID 53 (L): CB 43.550 43.550 42.092 1.458 RESID 53 (L): H 7.403 7.403 7.412 -0.009 RESID 54 (L): N 122.996 122.996 127.378 -4.382 RESID 54 (L): HA 4.542 4.542 4.703 -0.161 RESID 54 (L): C 176.168 176.168 176.147 0.021 RESID 54 (L): CA 52.995 52.995 53.062 -0.067 RESID 54 (L): CB 45.607 45.607 44.734 0.872 RESID 54 (L): H 8.535 8.535 8.875 -0.340 RESID 55 (A): N 122.344 122.344 124.253 -1.909 RESID 55 (A): HA 3.805 3.805 4.342 -0.537 RESID 55 (A): C 179.341 179.341 177.909 1.432 RESID 55 (A): CA 53.015 53.015 52.723 0.292 RESID 55 (A): CB 17.146 17.146 17.966 -0.820 RESID 55 (A): H 8.555 8.555 8.488 0.067 RESID 56 (G): N 112.777 112.777 113.321 -0.544 RESID 56 (G): C 174.482 174.482 174.079 0.403 RESID 56 (G): CA 44.184 44.184 44.731 -0.547 RESID 56 (G): H 9.495 9.495 8.509 0.986 RESID 57 (D): N 122.340 122.340 122.731 -0.391 RESID 57 (D): HA 4.575 4.575 4.658 -0.083 RESID 57 (D): C 174.582 174.582 175.238 -0.656 RESID 57 (D): CA 55.324 55.324 55.481 -0.157 RESID 57 (D): CB 41.985 41.985 41.765 0.220 RESID 57 (D): H 7.976 7.976 7.873 0.103 RESID 58 (R): N 121.851 121.851 122.070 -0.219 RESID 58 (R): HA 4.275 4.275 4.794 -0.519 RESID 58 (R): C 175.555 175.555 175.724 -0.169 RESID 58 (R): CA 54.714 54.714 55.306 -0.592 RESID 58 (R): CB 32.425 32.425 31.171 1.254 RESID 58 (R): H 8.610 8.610 8.409 0.201 RESID 59 (L): N 126.363 126.363 128.086 -1.723 RESID 59 (L): HA 4.106 4.106 4.519 -0.413 RESID 59 (L): C 174.627 174.627 176.263 -1.636 RESID 59 (L): CA 55.236 55.236 54.597 0.639 RESID 59 (L): CB 43.028 43.028 41.769 1.259 RESID 59 (L): H 8.143 8.143 7.953 0.190 RESID 60 (V): N 124.045 124.045 120.844 3.201 RESID 60 (V): HA 3.983 3.983 4.156 -0.173 RESID 60 (V): CA 63.831 63.831 63.202 0.629 RESID 60 (V): CB 33.328 33.328 32.610 0.718 RESID 60 (V): H 8.830 8.830 8.470 0.360 RESID 61 (E): N 112.667 112.667 117.849 -5.182 RESID 61 (E): HA 5.247 5.247 5.139 0.108 RESID 61 (E): C 175.760 175.760 174.708 1.052 RESID 61 (E): CA 54.229 54.229 54.508 -0.279 RESID 61 (E): CB 34.470 34.470 34.568 -0.098 RESID 61 (E): H 7.392 7.392 7.637 -0.245 RESID 62 (V): N 118.225 118.225 121.434 -3.209 RESID 62 (V): HA 4.371 4.371 4.525 -0.154 RESID 62 (V): C 175.624 175.624 175.662 -0.038 RESID 62 (V): CA 60.751 60.751 61.170 -0.419 RESID 62 (V): CB 33.419 33.419 33.873 -0.454 RESID 62 (V): H 8.380 8.380 8.697 -0.317 RESID 63 (N): N 129.457 129.457 127.876 1.581 RESID 63 (N): HA 4.239 4.239 4.344 -0.105 RESID 63 (N): C 175.094 175.094 175.171 -0.077 RESID 63 (N): CA 53.686 53.686 54.528 -0.842 RESID 63 (N): CB 36.478 36.478 36.911 -0.433 RESID 63 (N): H 9.930 9.930 9.691 0.239 RESID 64 (G): N 103.246 103.246 103.382 -0.136 RESID 64 (G): C 173.319 173.319 173.352 -0.033 RESID 64 (G): CA 45.111 45.111 44.992 0.119 RESID 64 (G): H 9.290 9.290 8.728 0.562 RESID 65 (E): N 119.126 119.126 120.416 -1.290 RESID 65 (E): HA 4.544 4.544 4.544 -0.000 RESID 65 (E): C 175.098 175.098 175.345 -0.247 RESID 65 (E): CA 53.736 53.736 54.272 -0.536 RESID 65 (E): CB 30.595 30.595 31.773 -1.178 RESID 65 (E): H 7.565 7.565 7.679 -0.114 RESID 66 (N): N 123.554 123.554 123.567 -0.013 RESID 66 (N): HA 4.731 4.731 4.894 -0.163 RESID 66 (N): C 176.386 176.386 175.981 0.405 RESID 66 (N): CA 55.267 55.267 54.180 1.087 RESID 66 (N): CB 39.512 39.512 38.632 0.880 RESID 66 (N): H 8.960 8.960 8.916 0.044 RESID 67 (V): N 117.681 117.681 119.265 -1.584 RESID 67 (V): HA 4.567 4.567 4.502 0.065 RESID 67 (V): C 177.518 177.518 177.041 0.477 RESID 67 (V): CA 59.860 59.860 61.750 -1.890 RESID 67 (V): CB 31.309 31.309 32.527 -1.218 RESID 67 (V): H 8.240 8.240 8.577 -0.337 RESID 68 (E): N 122.692 122.692 123.524 -0.832 RESID 68 (E): HA 3.924 3.924 4.113 -0.189 RESID 68 (E): C 177.582 177.582 176.977 0.605 RESID 68 (E): CA 60.042 60.042 60.124 -0.083 RESID 68 (E): CB 30.867 30.867 29.548 1.319 RESID 68 (E): H 8.579 8.579 7.788 0.791 RESID 69 (K): N 114.612 114.612 114.517 0.095 RESID 69 (K): HA 4.518 4.518 4.381 0.137 RESID 69 (K): C 176.553 176.553 176.121 0.432 RESID 69 (K): CA 54.763 54.763 55.683 -0.920 RESID 69 (K): CB 31.805 31.805 31.616 0.189 RESID 69 (K): H 8.743 8.743 8.175 0.568 RESID 70 (E): N 119.969 119.969 120.044 -0.075 RESID 70 (E): HA 4.366 4.366 4.449 -0.083 RESID 70 (E): C 176.404 176.404 176.364 0.040 RESID 70 (E): CA 56.249 56.249 55.309 0.940 RESID 70 (E): CB 31.382 31.382 30.669 0.713 RESID 70 (E): H 6.975 6.975 7.515 -0.540 RESID 71 (T): N 110.273 110.273 111.166 -0.893 RESID 71 (T): HA 4.282 4.282 4.336 -0.054 RESID 71 (T): C 174.855 174.855 175.727 -0.872 RESID 71 (T): CA 60.333 60.333 62.057 -1.724 RESID 71 (T): CB 71.349 71.349 70.366 0.983 RESID 71 (T): H 8.671 8.671 8.235 0.436 RESID 72 (H): N 119.968 119.968 122.359 -2.391 RESID 72 (H): HA 3.553 3.553 4.024 -0.471 RESID 72 (H): C 176.331 176.331 177.280 -0.949 RESID 72 (H): CA 60.813 60.813 61.617 -0.804 RESID 72 (H): CB 28.810 28.810 29.986 -1.176 RESID 72 (H): H 8.816 8.816 9.121 -0.305 RESID 73 (Q): N 114.321 114.321 117.686 -3.365 RESID 73 (Q): HA 3.821 3.821 4.037 -0.216 RESID 73 (Q): C 179.103 179.103 178.852 0.251 RESID 73 (Q): CA 58.770 58.770 58.785 -0.015 RESID 73 (Q): CB 27.836 27.836 27.769 0.067 RESID 73 (Q): H 8.626 8.626 8.762 -0.136 RESID 74 (Q): N 120.108 120.108 119.083 1.025 RESID 74 (Q): HA 3.899 3.899 4.039 -0.140 RESID 74 (Q): C 179.352 179.352 178.591 0.761 RESID 74 (Q): CA 58.766 58.766 58.442 0.324 RESID 74 (Q): CB 28.701 28.701 28.432 0.269 RESID 74 (Q): H 7.695 7.695 7.832 -0.137 RESID 75 (V): N 121.568 121.568 120.010 1.558 RESID 75 (V): HA 3.282 3.282 3.708 -0.426 RESID 75 (V): C 177.727 177.727 178.266 -0.539 RESID 75 (V): CA 67.876 67.876 66.032 1.844 RESID 75 (V): CB 30.827 30.827 30.909 -0.082 RESID 75 (V): H 8.219 8.219 8.149 0.070 RESID 76 (V): N 119.965 119.965 119.810 0.155 RESID 76 (V): HA 3.118 3.118 3.570 -0.452 RESID 76 (V): C 178.072 178.072 178.410 -0.338 RESID 76 (V): CA 67.384 67.384 66.367 1.017 RESID 76 (V): CB 31.370 31.370 30.342 1.028 RESID 76 (V): H 8.412 8.412 7.960 0.452 RESID 77 (S): N 113.752 113.752 115.973 -2.221 RESID 77 (S): HA 3.993 3.993 4.105 -0.112 RESID 77 (S): C 177.038 177.038 176.635 0.403 RESID 77 (S): CA 62.262 62.262 62.200 0.062 RESID 77 (S): CB 62.275 62.275 62.854 -0.579 RESID 77 (S): H 8.079 8.079 8.231 -0.152 RESID 78 (R): N 120.883 120.883 121.263 -0.380 RESID 78 (R): HA 3.965 3.965 4.046 -0.081 RESID 78 (R): C 179.352 179.352 178.443 0.909 RESID 78 (R): CA 59.252 59.252 59.129 0.123 RESID 78 (R): CB 30.790 30.790 30.211 0.579 RESID 78 (R): H 7.671 7.671 7.425 0.246 RESID 79 (I): N 118.977 118.977 118.642 0.335 RESID 79 (I): HA 3.470 3.470 3.778 -0.308 RESID 79 (I): C 178.670 178.670 177.919 0.751 RESID 79 (I): CA 65.299 65.299 64.604 0.695 RESID 79 (I): CB 37.464 37.464 37.678 -0.214 RESID 79 (I): H 7.947 7.947 7.674 0.273 RESID 80 (R): N 119.197 119.197 118.621 0.576 RESID 80 (R): HA 4.078 4.078 4.131 -0.053 RESID 80 (R): C 177.587 177.587 177.386 0.201 RESID 80 (R): CA 59.267 59.267 58.677 0.590 RESID 80 (R): CB 29.871 29.871 30.122 -0.251 RESID 80 (R): H 8.626 8.626 7.974 0.652 RESID 81 (A): N 119.014 119.014 119.464 -0.450 RESID 81 (A): HA 4.065 4.065 4.264 -0.199 RESID 81 (A): C 177.945 177.945 177.246 0.699 RESID 81 (A): CA 53.214 53.214 52.647 0.567 RESID 81 (A): CB 18.517 18.517 18.879 -0.362 RESID 81 (A): H 7.569 7.569 7.280 0.289 RESID 82 (A): N 120.835 120.835 121.254 -0.419 RESID 82 (A): HA 4.273 4.273 4.279 -0.006 RESID 82 (A): C 177.427 177.427 177.326 0.101 RESID 82 (A): CA 51.901 51.901 51.824 0.077 RESID 82 (A): CB 18.111 18.111 18.832 -0.721 RESID 82 (A): H 7.115 7.115 7.323 -0.208 RESID 83 (L): N 121.263 121.263 123.929 -2.666 RESID 83 (L): HA 4.057 4.057 4.112 -0.055 RESID 83 (L): C 177.409 177.409 178.184 -0.775 RESID 83 (L): CA 56.741 56.741 56.905 -0.164 RESID 83 (L): CB 40.740 40.740 41.360 -0.620 RESID 83 (L): H 8.294 8.294 8.762 -0.468 RESID 84 (N): N 115.770 115.770 115.641 0.129 RESID 84 (N): HA 4.553 4.553 4.763 -0.210 RESID 84 (N): C 173.694 173.694 173.911 -0.217 RESID 84 (N): CA 54.743 54.743 53.468 1.275 RESID 84 (N): CB 39.481 39.481 39.983 -0.503 RESID 84 (N): H 8.640 8.640 8.076 0.564 RESID 85 (A): N 124.521 124.521 121.381 3.140 RESID 85 (A): HA 5.087 5.087 5.520 -0.433 RESID 85 (A): C 175.479 175.479 176.034 -0.555 RESID 85 (A): CA 52.153 52.153 50.385 1.768 RESID 85 (A): CB 21.567 21.567 21.557 0.010 RESID 85 (A): H 7.873 7.873 7.740 0.133 RESID 86 (V): N 116.035 116.035 121.972 -5.937 RESID 86 (V): HA 4.598 4.598 4.343 0.255 RESID 86 (V): C 171.617 171.617 173.862 -2.245 RESID 86 (V): CA 60.246 60.246 59.975 0.271 RESID 86 (V): CB 34.936 34.936 35.548 -0.612 RESID 86 (V): H 8.375 8.375 8.886 -0.511 RESID 87 (R): N 125.113 125.113 128.143 -3.030 RESID 87 (R): HA 5.124 5.124 4.669 0.455 RESID 87 (R): C 175.443 175.443 175.089 0.354 RESID 87 (R): CA 53.954 53.954 54.794 -0.840 RESID 87 (R): CB 31.368 31.368 30.725 0.643 RESID 87 (R): H 8.364 8.364 9.560 -1.196 RESID 88 (L): N 125.068 125.068 125.879 -0.811 RESID 88 (L): HA 5.019 5.019 4.619 0.400 RESID 88 (L): C 173.992 173.992 175.093 -1.101 RESID 88 (L): CA 52.189 52.189 53.700 -1.512 RESID 88 (L): CB 43.415 43.415 43.238 0.177 RESID 88 (L): H 9.182 9.182 9.072 0.110 RESID 89 (L): N 127.397 127.397 128.440 -1.043 RESID 89 (L): HA 5.227 5.227 5.050 0.177 RESID 89 (L): C 175.769 175.769 174.998 0.771 RESID 89 (L): CA 53.724 53.724 53.798 -0.074 RESID 89 (L): CB 42.546 42.546 43.658 -1.112 RESID 89 (L): H 8.591 8.591 8.458 0.133 RESID 90 (V): N 120.166 120.166 122.175 -2.009 RESID 90 (V): HA 5.445 5.445 5.401 0.044 RESID 90 (V): C 174.200 174.200 173.509 0.691 RESID 90 (V): CA 58.126 58.126 58.850 -0.724 RESID 90 (V): CB 36.971 36.971 35.977 0.994 RESID 90 (V): H 9.062 9.062 8.803 0.259 RESID 91 (V): N 111.939 111.939 120.953 -9.014 RESID 91 (V): HA 4.794 4.794 4.521 0.273 RESID 91 (V): C 174.210 174.210 174.144 0.066 RESID 91 (V): CA 59.026 59.026 59.733 -0.707 RESID 91 (V): CB 35.509 35.509 35.756 -0.247 RESID 91 (V): H 8.121 8.121 8.135 -0.014 RESID 92 (D): N 126.604 126.604 129.811 -3.207 RESID 92 (D): HA 4.994 4.994 4.929 0.065 RESID 92 (D): CA 53.200 53.200 54.705 -1.505 RESID 92 (D): CB 39.975 39.975 40.838 -0.863 RESID 92 (D): H 7.857 7.857 8.717 -0.860 RESID 93 (P): HA 4.437 4.437 4.197 0.240 RESID 93 (P): C 179.468 179.468 178.671 0.797 RESID 93 (P): CA 66.369 66.369 65.660 0.709 RESID 93 (P): CB 32.372 32.372 31.945 0.427 RESID 94 (E): N 119.397 119.397 117.756 1.641 RESID 94 (E): HA 4.079 4.079 4.065 0.014 RESID 94 (E): C 179.450 179.450 179.062 0.388 RESID 94 (E): CA 59.302 59.302 59.957 -0.655 RESID 94 (E): CB 28.833 28.833 28.878 -0.045 RESID 94 (E): H 8.185 8.185 8.712 -0.527 RESID 95 (T): N 120.938 120.938 115.879 5.059 RESID 95 (T): HA 3.761 3.761 4.014 -0.253 RESID 95 (T): C 175.931 175.931 176.212 -0.281 RESID 95 (T): CA 65.877 65.877 66.083 -0.206 RESID 95 (T): CB 67.036 67.036 68.399 -1.363 RESID 95 (T): H 8.387 8.387 7.865 0.522 RESID 96 (D): N 120.544 120.544 121.959 -1.415 RESID 96 (D): HA 4.262 4.262 4.289 -0.027 RESID 96 (D): C 178.452 178.452 178.359 0.093 RESID 96 (D): CA 56.244 56.244 57.985 -1.741 RESID 96 (D): CB 41.033 41.033 40.971 0.062 RESID 96 (D): H 8.462 8.462 8.158 0.304 RESID 97 (E): N 117.133 117.133 118.539 -1.406 RESID 97 (E): HA 3.894 3.894 3.972 -0.078 RESID 97 (E): C 178.833 178.833 178.947 -0.114 RESID 97 (E): CA 59.252 59.252 59.121 0.131 RESID 97 (E): CB 29.283 29.283 29.410 -0.127 RESID 97 (E): H 7.725 7.725 7.689 0.036 RESID 98 (Q): N 118.645 118.645 119.251 -0.606 RESID 98 (Q): HA 4.017 4.017 4.128 -0.111 RESID 98 (Q): C 178.799 178.799 178.162 0.637 RESID 98 (Q): CA 58.287 58.287 58.398 -0.111 RESID 98 (Q): CB 27.844 27.844 28.010 -0.166 RESID 98 (Q): H 7.770 7.770 7.408 0.362 RESID 99 (L): N 119.110 119.110 120.318 -1.208 RESID 99 (L): HA 3.957 3.957 4.017 -0.060 RESID 99 (L): C 179.667 179.667 179.051 0.616 RESID 99 (L): CA 57.792 57.792 57.922 -0.130 RESID 99 (L): CB 39.926 39.926 40.957 -1.031 RESID 99 (L): H 8.608 8.608 8.322 0.286 RESID 100 (Q): N 118.449 118.449 118.191 0.258 RESID 100 (Q): HA 4.035 4.035 4.025 0.010 RESID 100 (Q): C 179.787 179.787 178.222 1.565 RESID 100 (Q): CA 58.304 58.304 58.406 -0.102 RESID 100 (Q): CB 27.761 27.761 27.826 -0.066 RESID 100 (Q): H 8.234 8.234 8.145 0.089 RESID 101 (K): N 120.180 120.180 117.731 2.449 RESID 101 (K): HA 3.977 3.977 4.104 -0.127 RESID 101 (K): C 178.543 178.543 178.826 -0.283 RESID 101 (K): CA 58.785 58.785 57.433 1.352 RESID 101 (K): CB 31.883 31.883 32.158 -0.275 RESID 101 (K): H 7.828 7.828 7.640 0.188 RESID 102 (L): N 117.630 117.630 118.139 -0.509 RESID 102 (L): HA 4.200 4.200 3.920 0.280 RESID 102 (L): C 177.569 177.569 179.048 -1.479 RESID 102 (L): CA 55.217 55.217 57.221 -2.004 RESID 102 (L): CB 43.026 43.026 42.558 0.468 RESID 102 (L): H 7.566 7.566 7.373 0.193 RESID 103 (G): N 108.792 108.792 105.223 3.569 RESID 103 (G): C 174.645 174.645 174.711 -0.066 RESID 103 (G): CA 45.653 45.653 45.241 0.412 RESID 103 (G): H 7.876 7.876 8.517 -0.641 RESID 104 (V): N 120.385 120.385 122.740 -2.355 RESID 104 (V): HA 3.886 3.886 4.108 -0.222 RESID 104 (V): C 175.370 175.370 176.286 -0.916 RESID 104 (V): CA 61.915 61.915 62.119 -0.204 RESID 104 (V): CB 32.873 32.873 32.596 0.277 RESID 104 (V): H 7.764 7.764 7.605 0.159 RESID 105 (Q): N 124.948 124.948 128.083 -3.135 RESID 105 (Q): HA 4.176 4.176 4.359 -0.183 RESID 105 (Q): CA 55.699 55.699 55.275 0.424 RESID 105 (Q): CB 28.826 28.826 26.979 1.847 RESID 105 (Q): H 8.291 8.291 8.702 -0.411 RESID 106 (V): HA 3.509 3.509 4.105 -0.596 RESID 106 (V): CA 64.391 64.391 63.092 1.299 RESID 106 (V): CB 30.336 30.336 31.599 -1.262 RESID 106 (V): H 8.579 8.579 7.962 0.617 RESID 108 (E): HA 3.638 3.638 4.509 -0.871 RESID 108 (E): CA 59.799 59.799 56.962 2.837 RESID 108 (E): CB 29.305 29.305 31.391 -2.086 RESID 108 (E): H 8.603 8.603 7.632 0.971 RESID 110 (L): HA 4.090 4.090 4.092 -0.002 RESID 110 (L): C 177.927 177.927 179.266 -1.339 RESID 110 (L): CA 56.263 56.263 56.759 -0.496 RESID 110 (L): CB 41.992 41.992 41.842 0.150 RESID 111 (L): N 116.789 116.789 121.134 -4.345 RESID 111 (L): HA 4.130 4.130 4.078 0.052 RESID 111 (L): C 177.641 177.641 178.353 -0.712 RESID 111 (L): CA 55.736 55.736 57.295 -1.559 RESID 111 (L): CB 41.020 41.020 42.051 -1.031 RESID 111 (L): H 7.857 7.857 7.626 0.231 RESID 112 (R): N 119.089 119.089 117.401 1.688 RESID 112 (R): HA 4.211 4.211 4.367 -0.156 RESID 112 (R): C 176.289 176.289 175.498 0.791 RESID 112 (R): CA 55.717 55.717 54.718 0.999 RESID 112 (R): CB 30.340 30.340 29.434 0.906 RESID 112 (R): H 7.568 7.568 8.086 -0.518 RESID 113 (A): N 123.800 123.800 121.217 2.583 RESID 113 (A): HA 4.187 4.187 3.843 0.344 RESID 113 (A): C 177.826 177.826 176.189 1.637 RESID 113 (A): CA 52.678 52.678 52.780 -0.102 RESID 113 (A): CB 18.661 18.661 18.262 0.399 RESID 113 (A): H 7.999 7.999 7.439 0.560 RESID 114 (Q): N 118.539 118.539 119.937 -1.398 RESID 114 (Q): HA 4.204 4.204 4.463 -0.259 RESID 114 (Q): C 175.858 175.858 175.648 0.210 RESID 114 (Q): CA 55.594 55.594 55.167 0.427 RESID 114 (Q): CB 28.815 28.815 30.043 -1.228 RESID 114 (Q): H 8.175 8.175 8.327 -0.152 RESID 115 (E): N 121.621 121.621 119.236 2.385 RESID 115 (E): HA 4.179 4.179 4.451 -0.272 RESID 115 (E): C 175.680 175.680 175.909 -0.229 RESID 115 (E): CA 55.746 55.746 55.699 0.047 RESID 115 (E): CB 30.081 30.081 30.149 -0.068 RESID 115 (E): H 8.218 8.218 8.522 -0.304 RESID 116 (A): N 126.459 126.459 126.160 0.299 RESID 116 (A): HA 4.502 4.502 4.157 0.345 RESID 116 (A): CA 50.149 50.149 51.927 -1.778 RESID 116 (A): CB 17.669 17.669 17.870 -0.201 RESID 116 (A): H 8.315 8.315 8.654 -0.339 RESID 117 (P): HA 4.353 4.353 4.452 -0.099 RESID 117 (P): C 177.623 177.623 177.027 0.596 RESID 117 (P): CA 62.951 62.951 63.140 -0.189 RESID 117 (P): CB 31.804 31.804 31.883 -0.079 RESID 118 (G): N 109.255 109.255 108.666 0.589 RESID 118 (G): C 173.915 173.915 174.312 -0.397 RESID 118 (G): CA 45.057 45.057 44.928 0.128 RESID 118 (G): H 8.468 8.468 8.138 0.330 RESID 119 (Q): N 120.016 120.016 120.898 -0.882 RESID 119 (Q): HA 4.264 4.264 4.472 -0.208 RESID 119 (Q): C 174.735 174.735 174.510 0.225 RESID 119 (Q): CA 55.213 55.213 54.753 0.460 RESID 119 (Q): CB 29.309 29.309 27.031 2.278 RESID 119 (Q): H 8.132 8.132 8.074 0.058 N HA C CA CB H RESID 6 (D): -3.442 -0.233 ----- 0.441 -2.068 -0.002 RESID 7 (P): ----- -0.058 -0.317 1.190 -0.768 ----- RESID 8 (F): -0.743 0.113 0.250 -0.986 1.139 -0.333 RESID 9 (T): -5.092 -0.167 -0.927 0.538 -0.829 -0.032 RESID 10 (M): 1.102 0.140 ----- -2.709 ----- -0.943 RESID 11 (L): ----- 0.050 ----- 1.497 3.034 ----- RESID 12 (P): ----- 0.166 -2.990 -0.563 0.145 ----- RESID 13 (R): -6.125 -0.090 -1.400 -0.674 1.216 0.248 RESID 14 (L): -1.748 0.045 -0.233 -1.202 -0.322 0.053 RESID 15 (C): 0.523 -0.092 -0.568 -0.389 0.062 0.031 RESID 16 (C): -0.581 -0.497 -1.425 1.111 -0.136 0.226 RESID 17 (L): -1.214 0.017 -0.120 1.214 -0.017 0.015 RESID 18 (E): -0.902 -0.249 -0.879 0.521 -1.491 -0.515 RESID 19 (K): -1.184 -0.807 0.779 1.995 -0.257 -0.414 RESID 20 (G): -1.865 ----- ----- 0.080 ----- -0.906 RESID 21 (P): ----- -0.019 0.391 -1.105 -0.473 ----- RESID 22 (N): 3.427 0.301 0.892 -1.206 -1.725 0.299 RESID 23 (G): 0.461 ----- 0.909 -0.385 ----- 0.009 RESID 24 (Y): 6.683 -0.279 -0.092 1.764 0.393 3.237 RESID 25 (G): 5.336 ----- 0.128 1.180 ----- 1.896 RESID 26 (F): -3.098 -0.124 -2.507 0.236 -0.324 0.339 RESID 27 (H): -1.462 1.142 0.245 -0.528 -0.214 -0.412 RESID 28 (L): -0.060 0.227 -0.090 -0.126 3.607 0.614 RESID 29 (H): 1.469 0.837 -1.055 0.128 -0.334 0.965 RESID 30 (G): 1.928 ----- -0.967 -0.141 ----- 0.446 RESID 31 (E): -0.975 0.071 -0.945 -0.317 1.366 0.639 RESID 32 (K): 0.251 -0.188 1.946 2.292 0.512 0.032 RESID 33 (G): 0.003 ----- -0.728 -0.808 ----- 0.655 RESID 34 (K): 0.682 0.158 0.431 -1.959 0.977 -0.213 RESID 35 (L): 4.011 -0.138 0.109 0.074 -0.506 0.856 RESID 36 (G): 2.042 ----- -0.279 -0.087 ----- 0.037 RESID 37 (Q): 0.986 -0.041 -0.397 -1.621 0.463 0.828 RESID 38 (Y): -3.983 0.181 0.766 -0.627 0.036 0.456 RESID 39 (I): -2.390 -0.124 -0.898 -2.368 -0.924 0.788 RESID 40 (R): -0.040 -0.097 -0.234 -0.505 -0.294 0.021 RESID 41 (L): -2.533 -0.275 -0.101 -0.359 -1.014 -0.419 RESID 42 (V): 0.891 -0.747 0.599 1.681 -1.549 0.435 RESID 43 (E): 0.333 -0.552 ----- 0.866 -1.573 0.291 RESID 44 (P): ----- 0.158 1.257 -0.936 -0.447 ----- RESID 45 (G): 5.141 ----- 0.045 0.914 ----- 1.563 RESID 46 (S): -2.341 -0.271 ----- 1.403 -0.774 0.055 RESID 47 (P): ----- -0.051 2.373 1.355 1.097 ----- RESID 48 (A): -5.426 -0.079 -1.759 -0.321 1.619 0.550 RESID 49 (E): 3.827 -0.363 2.510 0.690 0.517 0.245 RESID 50 (K): 1.560 -0.153 -0.671 0.528 -0.410 0.983 RESID 51 (A): -2.352 0.150 0.524 -1.063 1.468 -0.210 RESID 52 (G): -0.928 ----- 0.402 0.295 ----- 0.281 RESID 53 (L): -2.339 -0.152 -0.504 -1.113 1.458 -0.009 RESID 54 (L): -4.382 -0.161 0.021 -0.067 0.872 -0.340 RESID 55 (A): -1.909 -0.537 1.432 0.292 -0.820 0.067 RESID 56 (G): -0.544 ----- 0.403 -0.547 ----- 0.986 RESID 57 (D): -0.391 -0.083 -0.656 -0.157 0.220 0.103 RESID 58 (R): -0.219 -0.519 -0.169 -0.592 1.254 0.201 RESID 59 (L): -1.723 -0.413 -1.636 0.639 1.259 0.190 RESID 60 (V): 3.201 -0.173 ----- 0.629 0.718 0.360 RESID 61 (E): -5.182 0.108 1.052 -0.279 -0.098 -0.245 RESID 62 (V): -3.209 -0.154 -0.038 -0.419 -0.454 -0.317 RESID 63 (N): 1.581 -0.105 -0.077 -0.842 -0.433 0.239 RESID 64 (G): -0.136 ----- -0.033 0.119 ----- 0.562 RESID 65 (E): -1.290 -0.000 -0.247 -0.536 -1.178 -0.114 RESID 66 (N): -0.013 -0.163 0.405 1.087 0.880 0.044 RESID 67 (V): -1.584 0.065 0.477 -1.890 -1.218 -0.337 RESID 68 (E): -0.832 -0.189 0.605 -0.083 1.319 0.791 RESID 69 (K): 0.095 0.137 0.432 -0.920 0.189 0.568 RESID 70 (E): -0.075 -0.083 0.040 0.940 0.713 -0.540 RESID 71 (T): -0.893 -0.054 -0.872 -1.724 0.983 0.436 RESID 72 (H): -2.391 -0.471 -0.949 -0.804 -1.176 -0.305 RESID 73 (Q): -3.365 -0.216 0.251 -0.015 0.067 -0.136 RESID 74 (Q): 1.025 -0.140 0.761 0.324 0.269 -0.137 RESID 75 (V): 1.558 -0.426 -0.539 1.844 -0.082 0.070 RESID 76 (V): 0.155 -0.452 -0.338 1.017 1.028 0.452 RESID 77 (S): -2.221 -0.112 0.403 0.062 -0.579 -0.152 RESID 78 (R): -0.380 -0.081 0.909 0.123 0.579 0.246 RESID 79 (I): 0.335 -0.308 0.751 0.695 -0.214 0.273 RESID 80 (R): 0.576 -0.053 0.201 0.590 -0.251 0.652 RESID 81 (A): -0.450 -0.199 0.699 0.567 -0.362 0.289 RESID 82 (A): -0.419 -0.006 0.101 0.077 -0.721 -0.208 RESID 83 (L): -2.666 -0.055 -0.775 -0.164 -0.620 -0.468 RESID 84 (N): 0.129 -0.210 -0.217 1.275 -0.503 0.564 RESID 85 (A): 3.140 -0.433 -0.555 1.768 0.010 0.133 RESID 86 (V): -5.937 0.255 -2.245 0.271 -0.612 -0.511 RESID 87 (R): -3.030 0.455 0.354 -0.840 0.643 -1.196 RESID 88 (L): -0.811 0.400 -1.101 -1.512 0.177 0.110 RESID 89 (L): -1.043 0.177 0.771 -0.074 -1.112 0.133 RESID 90 (V): -2.009 0.044 0.691 -0.724 0.994 0.259 RESID 91 (V): -9.014 0.273 0.066 -0.707 -0.247 -0.014 RESID 92 (D): -3.207 0.065 ----- -1.505 -0.863 -0.860 RESID 93 (P): ----- 0.240 0.797 0.709 0.427 ----- RESID 94 (E): 1.641 0.014 0.388 -0.655 -0.045 -0.527 RESID 95 (T): 5.059 -0.253 -0.281 -0.206 -1.363 0.522 RESID 96 (D): -1.415 -0.027 0.093 -1.741 0.062 0.304 RESID 97 (E): -1.406 -0.078 -0.114 0.131 -0.127 0.036 RESID 98 (Q): -0.606 -0.111 0.637 -0.111 -0.166 0.362 RESID 99 (L): -1.208 -0.060 0.616 -0.130 -1.031 0.286 RESID 100 (Q): 0.258 0.010 1.565 -0.102 -0.066 0.089 RESID 101 (K): 2.449 -0.127 -0.283 1.352 -0.275 0.188 RESID 102 (L): -0.509 0.280 -1.479 -2.004 0.468 0.193 RESID 103 (G): 3.569 ----- -0.066 0.412 ----- -0.641 RESID 104 (V): -2.355 -0.222 -0.916 -0.204 0.277 0.159 RESID 105 (Q): -3.135 -0.183 ----- 0.424 1.847 -0.411 RESID 106 (V): ----- -0.596 ----- 1.299 -1.262 0.617 RESID 108 (E): ----- -0.871 ----- 2.837 -2.086 0.971 RESID 110 (L): ----- -0.002 -1.339 -0.496 0.150 ----- RESID 111 (L): -4.345 0.052 -0.712 -1.559 -1.031 0.231 RESID 112 (R): 1.688 -0.156 0.791 0.999 0.906 -0.518 RESID 113 (A): 2.583 0.344 1.637 -0.102 0.399 0.560 RESID 114 (Q): -1.398 -0.259 0.210 0.427 -1.228 -0.152 RESID 115 (E): 2.385 -0.272 -0.229 0.047 -0.068 -0.304 RESID 116 (A): 0.299 0.345 ----- -1.778 -0.201 -0.339 RESID 117 (P): ----- -0.099 0.596 -0.189 -0.079 ----- RESID 118 (G): 0.589 ----- -0.397 0.128 ----- 0.330 RESID 119 (Q): -0.882 -0.208 0.225 0.460 2.278 0.058 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 102 Average Difference: 0.576 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 125 Average Difference: 0.059 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 101 Average Difference: 0.022 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 113 Average Difference: 0.019 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 100 Average Difference: -0.023 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 104 Average Difference: -0.161 +/- 0.579 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 121.423 -1.822 RESID 5 (I): HA 4.101 4.101 4.489 -0.388 RESID 5 (I): C 175.692 175.692 173.886 1.806 RESID 5 (I): CA 60.746 60.746 60.746 -0.000 RESID 5 (I): CB 38.717 38.717 40.115 -1.398 RESID 5 (I): H 8.390 8.390 8.590 -0.200 RESID 6 (D): N 126.481 126.481 128.852 -2.371 RESID 6 (D): HA 4.713 4.713 5.021 -0.308 RESID 6 (D): CA 52.304 52.304 52.591 -0.287 RESID 6 (D): CB 40.580 40.580 42.148 -1.568 RESID 6 (D): H 8.415 8.415 8.250 0.165 RESID 7 (P): HA 4.194 4.194 4.521 -0.327 RESID 7 (P): C 176.460 176.460 175.708 0.752 RESID 7 (P): CA 63.261 63.261 62.017 1.244 RESID 7 (P): CB 31.612 31.612 32.677 -1.065 RESID 8 (F): N 117.739 117.739 119.673 -1.934 RESID 8 (F): HA 4.587 4.587 4.426 0.161 RESID 8 (F): C 175.623 175.623 175.463 0.160 RESID 8 (F): CA 57.296 57.296 58.384 -1.088 RESID 8 (F): CB 38.487 38.487 38.643 -0.156 RESID 8 (F): H 8.019 8.019 8.379 -0.360 RESID 9 (T): N 112.187 112.187 115.516 -3.329 RESID 9 (T): HA 4.394 4.394 4.502 -0.108 RESID 9 (T): C 173.216 173.216 175.482 -2.266 RESID 9 (T): CA 60.973 60.973 60.916 0.057 RESID 9 (T): CB 69.430 69.430 70.841 -1.411 RESID 9 (T): H 7.963 7.963 8.159 -0.196 RESID 10 (M): N 121.050 121.050 120.374 0.676 RESID 10 (M): HA 4.353 4.353 4.134 0.219 RESID 10 (M): CA 52.458 52.458 57.091 -4.633 RESID 10 (M): H 7.656 7.656 8.842 -1.186 RESID 11 (L): HA 4.733 4.733 4.199 0.534 RESID 11 (L): CA 52.556 52.556 54.233 -1.677 RESID 11 (L): CB 44.033 44.033 39.668 4.365 RESID 12 (P): HA 4.651 4.651 4.298 0.353 RESID 12 (P): C 173.267 173.267 176.625 -3.358 RESID 12 (P): CA 62.345 62.345 63.556 -1.211 RESID 12 (P): CB 31.887 31.887 31.748 0.139 RESID 13 (R): N 117.934 117.934 124.737 -6.803 RESID 13 (R): HA 4.459 4.459 4.425 0.034 RESID 13 (R): C 173.541 173.541 174.770 -1.229 RESID 13 (R): CA 54.258 54.258 55.193 -0.935 RESID 13 (R): CB 32.391 32.391 31.065 1.326 RESID 13 (R): H 8.537 8.537 7.983 0.554 RESID 14 (L): N 124.983 124.983 126.843 -1.860 RESID 14 (L): HA 4.821 4.821 4.773 0.048 RESID 14 (L): C 176.077 176.077 176.251 -0.174 RESID 14 (L): CA 53.090 53.090 54.067 -0.977 RESID 14 (L): CB 42.526 42.526 42.858 -0.332 RESID 14 (L): H 8.613 8.613 8.526 0.087 RESID 15 (C): N 127.290 127.290 127.106 0.184 RESID 15 (C): HA 4.615 4.615 4.650 -0.035 RESID 15 (C): C 173.593 173.593 174.355 -0.762 RESID 15 (C): CA 57.788 57.788 57.954 -0.166 RESID 15 (C): CB 29.344 29.344 28.310 1.034 RESID 15 (C): H 9.221 9.221 9.191 0.030 RESID 16 (C): N 125.599 125.599 125.155 0.444 RESID 16 (C): HA 4.658 4.658 5.270 -0.612 RESID 16 (C): C 172.669 172.669 174.321 -1.652 RESID 16 (C): CA 58.083 58.083 57.280 0.803 RESID 16 (C): CB 26.793 26.793 27.035 -0.242 RESID 16 (C): H 9.244 9.244 8.904 0.340 RESID 17 (L): N 125.275 125.275 126.864 -1.589 RESID 17 (L): HA 4.617 4.617 4.606 0.011 RESID 17 (L): C 176.005 176.005 176.578 -0.573 RESID 17 (L): CA 55.286 55.286 54.267 1.019 RESID 17 (L): CB 44.001 44.001 43.963 0.038 RESID 17 (L): H 8.764 8.764 8.589 0.175 RESID 18 (E): N 121.631 121.631 120.874 0.757 RESID 18 (E): HA 4.803 4.803 5.097 -0.294 RESID 18 (E): C 175.370 175.370 176.286 -0.916 RESID 18 (E): CA 54.904 54.904 54.965 -0.061 RESID 18 (E): CB 31.355 31.355 31.810 -0.455 RESID 18 (E): H 8.258 8.258 8.556 -0.298 RESID 19 (K): N 125.465 125.465 127.861 -2.396 RESID 19 (K): HA 3.084 3.084 4.204 -1.120 RESID 19 (K): C 176.678 176.678 176.673 0.005 RESID 19 (K): CA 58.801 58.801 55.849 2.952 RESID 19 (K): CB 32.349 32.349 31.819 0.530 RESID 19 (K): H 8.251 8.251 8.790 -0.539 RESID 20 (G): N 113.155 113.155 116.395 -3.240 RESID 20 (G): CA 44.092 44.092 44.947 -0.855 RESID 20 (G): H 7.052 7.052 8.834 -1.782 RESID 21 (P): HA 4.239 4.239 4.340 -0.101 RESID 21 (P): C 177.124 177.124 176.742 0.382 RESID 21 (P): CA 64.310 64.310 64.475 -0.165 RESID 21 (P): CB 31.468 31.468 31.863 -0.395 RESID 22 (N): N 115.282 115.282 114.749 0.533 RESID 22 (N): HA 4.989 4.989 4.710 0.279 RESID 22 (N): C 174.953 174.953 173.837 1.116 RESID 22 (N): CA 51.127 51.127 52.417 -1.290 RESID 22 (N): CB 38.526 38.526 39.792 -1.266 RESID 22 (N): H 8.482 8.482 8.083 0.399 RESID 23 (G): N 107.435 107.435 106.631 0.804 RESID 23 (G): C 174.591 174.591 171.973 2.618 RESID 23 (G): CA 44.540 44.540 45.239 -0.699 RESID 23 (G): H 7.516 7.516 7.510 0.006 RESID 24 (Y): N 127.462 127.462 120.855 6.607 RESID 24 (Y): HA 4.442 4.442 5.268 -0.826 RESID 24 (Y): C 176.712 176.712 176.113 0.599 RESID 24 (Y): CA 60.976 60.976 57.810 3.166 RESID 24 (Y): CB 39.912 39.912 41.459 -1.546 RESID 24 (Y): H 11.731 11.731 8.458 3.273 RESID 25 (G): N 109.114 109.114 105.323 3.791 RESID 25 (G): C 173.539 173.539 173.207 0.332 RESID 25 (G): CA 46.093 46.093 44.920 1.173 RESID 25 (G): H 10.256 10.256 8.226 2.030 RESID 26 (F): N 113.233 113.233 116.614 -3.381 RESID 26 (F): HA 5.691 5.691 5.583 0.108 RESID 26 (F): C 171.291 171.291 173.752 -2.461 RESID 26 (F): CA 54.734 54.734 54.526 0.208 RESID 26 (F): CB 41.542 41.542 41.784 -0.242 RESID 26 (F): H 7.910 7.910 7.408 0.502 RESID 27 (H): N 119.266 119.266 120.534 -1.268 RESID 27 (H): HA 5.985 5.985 4.876 1.109 RESID 27 (H): C 174.083 174.083 173.890 0.193 RESID 27 (H): CA 54.753 54.753 55.406 -0.653 RESID 27 (H): CB 31.881 31.881 31.316 0.565 RESID 27 (H): H 8.706 8.706 9.059 -0.353 RESID 28 (L): N 128.190 128.190 128.183 0.007 RESID 28 (L): HA 5.206 5.206 5.048 0.158 RESID 28 (L): C 175.334 175.334 176.039 -0.705 RESID 28 (L): CA 53.171 53.171 53.307 -0.136 RESID 28 (L): CB 46.017 46.017 43.150 2.867 RESID 28 (L): H 9.327 9.327 8.855 0.472 RESID 29 (H): N 127.677 127.677 122.835 4.842 RESID 29 (H): HA 5.853 5.853 5.040 0.813 RESID 29 (H): C 172.923 172.923 173.868 -0.945 RESID 29 (H): CA 54.771 54.771 53.997 0.774 RESID 29 (H): CB 33.458 33.458 32.097 1.361 RESID 29 (H): H 10.290 10.290 9.263 1.027 RESID 30 (G): N 113.160 113.160 111.089 2.071 RESID 30 (G): C 171.943 171.943 173.781 -1.838 RESID 30 (G): CA 44.571 44.571 44.225 0.346 RESID 30 (G): H 8.139 8.139 8.241 -0.102 RESID 31 (E): N 120.770 120.770 122.606 -1.836 RESID 31 (E): HA 4.439 4.439 4.501 -0.062 RESID 31 (E): C 175.805 175.805 176.680 -0.875 RESID 31 (E): CA 54.473 54.473 54.597 -0.124 RESID 31 (E): CB 32.363 32.363 31.100 1.263 RESID 31 (E): H 9.123 9.123 8.486 0.637 RESID 32 (K): N 124.597 124.597 122.087 2.510 RESID 32 (K): HA 4.025 4.025 4.151 -0.126 RESID 32 (K): C 177.819 177.819 176.538 1.281 RESID 32 (K): CA 58.269 58.269 56.602 1.667 RESID 32 (K): CB 31.874 31.874 31.315 0.559 RESID 32 (K): H 8.534 8.534 8.598 -0.064 RESID 33 (G): N 112.481 112.481 113.168 -0.687 RESID 33 (G): C 173.451 173.451 173.644 -0.193 RESID 33 (G): CA 45.072 45.072 45.668 -0.596 RESID 33 (G): H 8.855 8.855 7.792 1.063 RESID 34 (K): N 119.731 119.731 119.541 0.190 RESID 34 (K): HA 4.642 4.642 4.527 0.115 RESID 34 (K): C 176.186 176.186 176.890 -0.704 RESID 34 (K): CA 54.265 54.265 56.445 -2.180 RESID 34 (K): CB 34.866 34.866 33.596 1.270 RESID 34 (K): H 7.743 7.743 8.182 -0.439 RESID 35 (L): N 125.255 125.255 121.665 3.590 RESID 35 (L): HA 4.389 4.389 4.602 -0.213 RESID 35 (L): C 177.491 177.491 176.955 0.536 RESID 35 (L): CA 55.200 55.200 54.398 0.802 RESID 35 (L): CB 42.022 42.022 42.314 -0.292 RESID 35 (L): H 8.756 8.756 7.890 0.866 RESID 36 (G): N 112.190 112.190 112.114 0.076 RESID 36 (G): C 172.397 172.397 172.517 -0.120 RESID 36 (G): CA 44.812 44.812 44.891 -0.079 RESID 36 (G): H 8.558 8.558 8.228 0.330 RESID 37 (Q): N 120.566 120.566 119.616 0.950 RESID 37 (Q): HA 4.956 4.956 4.880 0.076 RESID 37 (Q): C 174.373 174.373 174.165 0.208 RESID 37 (Q): CA 53.004 53.004 53.662 -0.658 RESID 37 (Q): CB 29.827 29.827 29.996 -0.169 RESID 37 (Q): H 8.523 8.523 7.440 1.083 RESID 38 (Y): N 119.458 119.458 121.942 -2.484 RESID 38 (Y): HA 5.312 5.312 5.206 0.106 RESID 38 (Y): C 175.697 175.697 174.409 1.288 RESID 38 (Y): CA 55.754 55.754 56.115 -0.361 RESID 38 (Y): CB 42.509 42.509 42.615 -0.106 RESID 38 (Y): H 9.178 9.178 8.819 0.359 RESID 39 (I): N 121.489 121.489 120.509 0.980 RESID 39 (I): HA 4.543 4.543 4.715 -0.172 RESID 39 (I): C 175.660 175.660 176.019 -0.359 RESID 39 (I): CA 58.638 58.638 60.830 -2.192 RESID 39 (I): CB 34.914 34.914 37.307 -2.393 RESID 39 (I): H 9.377 9.377 9.114 0.263 RESID 40 (R): N 129.668 129.668 127.181 2.487 RESID 40 (R): HA 4.315 4.315 4.587 -0.272 RESID 40 (R): C 175.098 175.098 175.728 -0.630 RESID 40 (R): CA 56.915 56.915 57.166 -0.251 RESID 40 (R): CB 31.459 31.459 32.836 -1.377 RESID 40 (R): H 9.198 9.198 8.611 0.587 RESID 41 (L): N 116.188 116.188 119.684 -3.496 RESID 41 (L): HA 4.361 4.361 4.683 -0.322 RESID 41 (L): C 174.101 174.101 174.453 -0.352 RESID 41 (L): CA 54.728 54.728 54.997 -0.269 RESID 41 (L): CB 45.040 45.040 45.731 -0.691 RESID 41 (L): H 7.256 7.256 7.616 -0.360 RESID 42 (V): N 126.199 126.199 125.355 0.844 RESID 42 (V): HA 4.285 4.285 4.609 -0.324 RESID 42 (V): C 175.715 175.715 175.203 0.512 RESID 42 (V): CA 61.802 61.802 60.979 0.823 RESID 42 (V): CB 32.891 32.891 33.712 -0.821 RESID 42 (V): H 8.833 8.833 8.464 0.369 RESID 43 (E): N 128.308 128.308 128.138 0.170 RESID 43 (E): HA 4.284 4.284 4.551 -0.267 RESID 43 (E): CA 54.706 54.706 53.998 0.708 RESID 43 (E): CB 27.816 27.816 31.414 -3.598 RESID 43 (E): H 9.018 9.018 8.938 0.080 RESID 44 (P): HA 4.528 4.528 4.321 0.207 RESID 44 (P): C 178.398 178.398 176.913 1.485 RESID 44 (P): CA 63.266 63.266 64.115 -0.849 RESID 44 (P): CB 31.431 31.431 32.025 -0.594 RESID 45 (G): N 113.447 113.447 105.833 7.614 RESID 45 (G): C 173.648 173.648 174.239 -0.591 RESID 45 (G): CA 45.561 45.561 44.437 1.124 RESID 45 (G): H 9.467 9.467 7.812 1.655 RESID 46 (S): N 114.357 114.357 116.812 -2.455 RESID 46 (S): HA 4.713 4.713 4.974 -0.261 RESID 46 (S): CA 57.146 57.146 55.701 1.445 RESID 46 (S): CB 64.398 64.398 65.194 -0.796 RESID 46 (S): H 7.522 7.522 7.577 -0.055 RESID 47 (P): HA 4.340 4.340 4.377 -0.037 RESID 47 (P): C 180.066 180.066 177.283 2.783 RESID 47 (P): CA 65.846 65.846 64.721 1.125 RESID 47 (P): CB 32.881 32.881 31.777 1.104 RESID 48 (A): N 117.519 117.519 122.191 -4.672 RESID 48 (A): HA 3.814 3.814 3.970 -0.156 RESID 48 (A): C 177.106 177.106 178.856 -1.750 RESID 48 (A): CA 55.153 55.153 55.223 -0.070 RESID 48 (A): CB 20.146 20.146 18.639 1.507 RESID 48 (A): H 8.291 8.291 7.603 0.688 RESID 49 (E): N 120.456 120.456 117.815 2.641 RESID 49 (E): HA 3.869 3.869 4.339 -0.470 RESID 49 (E): C 181.226 181.226 179.450 1.776 RESID 49 (E): CA 59.224 59.224 58.634 0.590 RESID 49 (E): CB 29.760 29.760 29.142 0.618 RESID 49 (E): H 8.094 8.094 7.922 0.172 RESID 50 (K): N 121.041 121.041 118.567 2.474 RESID 50 (K): HA 3.967 3.967 4.258 -0.291 RESID 50 (K): C 177.623 177.623 177.274 0.349 RESID 50 (K): CA 58.783 58.783 58.074 0.709 RESID 50 (K): CB 31.847 31.847 31.848 -0.001 RESID 50 (K): H 8.357 8.357 7.790 0.567 RESID 51 (A): N 117.268 117.268 121.030 -3.762 RESID 51 (A): HA 4.337 4.337 4.226 0.111 RESID 51 (A): C 177.655 177.655 177.132 0.523 RESID 51 (A): CA 52.161 52.161 52.560 -0.399 RESID 51 (A): CB 20.729 20.729 19.261 1.468 RESID 51 (A): H 7.724 7.724 7.436 0.288 RESID 52 (G): N 103.239 103.239 104.937 -1.698 RESID 52 (G): C 174.931 174.931 174.265 0.666 RESID 52 (G): CA 45.068 45.068 44.836 0.232 RESID 52 (G): H 7.552 7.552 7.532 0.020 RESID 53 (L): N 120.997 120.997 123.339 -2.342 RESID 53 (L): HA 3.876 3.876 4.072 -0.196 RESID 53 (L): C 174.899 174.899 175.497 -0.598 RESID 53 (L): CA 55.206 55.206 56.241 -1.035 RESID 53 (L): CB 43.550 43.550 42.411 1.139 RESID 53 (L): H 7.403 7.403 7.324 0.079 RESID 54 (L): N 122.996 122.996 127.192 -4.196 RESID 54 (L): HA 4.542 4.542 4.628 -0.086 RESID 54 (L): C 176.168 176.168 177.059 -0.891 RESID 54 (L): CA 52.995 52.995 53.142 -0.146 RESID 54 (L): CB 45.607 45.607 44.129 1.478 RESID 54 (L): H 8.535 8.535 8.782 -0.247 RESID 55 (A): N 122.344 122.344 122.423 -0.079 RESID 55 (A): HA 3.805 3.805 4.465 -0.660 RESID 55 (A): C 179.341 179.341 176.950 2.391 RESID 55 (A): CA 53.015 53.015 52.365 0.650 RESID 55 (A): CB 17.146 17.146 17.538 -0.392 RESID 55 (A): H 8.555 8.555 8.674 -0.119 RESID 56 (G): N 112.777 112.777 105.555 7.222 RESID 56 (G): C 174.482 174.482 174.374 0.108 RESID 56 (G): CA 44.184 44.184 44.959 -0.775 RESID 56 (G): H 9.495 9.495 7.652 1.843 RESID 57 (D): N 122.340 122.340 122.380 -0.040 RESID 57 (D): HA 4.575 4.575 4.914 -0.339 RESID 57 (D): C 174.582 174.582 175.120 -0.538 RESID 57 (D): CA 55.324 55.324 55.453 -0.129 RESID 57 (D): CB 41.985 41.985 42.511 -0.526 RESID 57 (D): H 7.976 7.976 7.581 0.395 RESID 58 (R): N 121.851 121.851 119.047 2.804 RESID 58 (R): HA 4.275 4.275 5.044 -0.769 RESID 58 (R): C 175.555 175.555 175.299 0.256 RESID 58 (R): CA 54.714 54.714 54.647 0.067 RESID 58 (R): CB 32.425 32.425 32.293 0.132 RESID 58 (R): H 8.610 8.610 8.746 -0.136 RESID 59 (L): N 126.363 126.363 125.502 0.861 RESID 59 (L): HA 4.106 4.106 4.548 -0.442 RESID 59 (L): C 174.627 174.627 175.755 -1.128 RESID 59 (L): CA 55.236 55.236 54.842 0.394 RESID 59 (L): CB 43.028 43.028 42.778 0.250 RESID 59 (L): H 8.143 8.143 7.865 0.278 RESID 60 (V): N 124.045 124.045 125.224 -1.179 RESID 60 (V): HA 3.983 3.983 4.087 -0.104 RESID 60 (V): CA 63.831 63.831 64.272 -0.441 RESID 60 (V): CB 33.328 33.328 32.778 0.550 RESID 60 (V): H 8.830 8.830 9.084 -0.254 RESID 61 (E): N 112.667 112.667 114.011 -1.344 RESID 61 (E): HA 5.247 5.247 4.821 0.426 RESID 61 (E): C 175.760 175.760 173.955 1.805 RESID 61 (E): CA 54.229 54.229 55.041 -0.812 RESID 61 (E): CB 34.470 34.470 33.701 0.769 RESID 61 (E): H 7.392 7.392 7.579 -0.187 RESID 62 (V): N 118.225 118.225 121.703 -3.478 RESID 62 (V): HA 4.371 4.371 4.984 -0.613 RESID 62 (V): C 175.624 175.624 175.168 0.456 RESID 62 (V): CA 60.751 60.751 59.553 1.198 RESID 62 (V): CB 33.419 33.419 34.359 -0.940 RESID 62 (V): H 8.380 8.380 8.492 -0.112 RESID 63 (N): N 129.457 129.457 127.775 1.682 RESID 63 (N): HA 4.239 4.239 4.302 -0.063 RESID 63 (N): C 175.094 175.094 174.931 0.163 RESID 63 (N): CA 53.686 53.686 54.686 -1.000 RESID 63 (N): CB 36.478 36.478 37.642 -1.164 RESID 63 (N): H 9.930 9.930 9.462 0.468 RESID 64 (G): N 103.246 103.246 102.896 0.350 RESID 64 (G): C 173.319 173.319 173.444 -0.125 RESID 64 (G): CA 45.111 45.111 44.799 0.312 RESID 64 (G): H 9.290 9.290 8.516 0.774 RESID 65 (E): N 119.126 119.126 122.154 -3.028 RESID 65 (E): HA 4.544 4.544 4.508 0.036 RESID 65 (E): C 175.098 175.098 175.022 0.076 RESID 65 (E): CA 53.736 53.736 54.478 -0.742 RESID 65 (E): CB 30.595 30.595 31.167 -0.572 RESID 65 (E): H 7.565 7.565 7.898 -0.333 RESID 66 (N): N 123.554 123.554 122.498 1.056 RESID 66 (N): HA 4.731 4.731 4.623 0.108 RESID 66 (N): C 176.386 176.386 175.360 1.026 RESID 66 (N): CA 55.267 55.267 53.819 1.448 RESID 66 (N): CB 39.512 39.512 38.866 0.646 RESID 66 (N): H 8.960 8.960 8.780 0.180 RESID 67 (V): N 117.681 117.681 121.405 -3.724 RESID 67 (V): HA 4.567 4.567 4.405 0.162 RESID 67 (V): C 177.518 177.518 175.389 2.129 RESID 67 (V): CA 59.860 59.860 60.747 -0.887 RESID 67 (V): CB 31.309 31.309 32.268 -0.959 RESID 67 (V): H 8.240 8.240 8.342 -0.102 RESID 68 (E): N 122.692 122.692 117.858 4.834 RESID 68 (E): HA 3.924 3.924 4.135 -0.211 RESID 68 (E): C 177.582 177.582 176.552 1.030 RESID 68 (E): CA 60.042 60.042 57.505 2.537 RESID 68 (E): CB 30.867 30.867 30.194 0.673 RESID 68 (E): H 8.579 8.579 8.202 0.377 RESID 69 (K): N 114.612 114.612 118.574 -3.962 RESID 69 (K): HA 4.518 4.518 4.322 0.196 RESID 69 (K): C 176.553 176.553 175.891 0.662 RESID 69 (K): CA 54.763 54.763 56.371 -1.609 RESID 69 (K): CB 31.805 31.805 32.316 -0.510 RESID 69 (K): H 8.743 8.743 8.280 0.463 RESID 70 (E): N 119.969 119.969 118.834 1.135 RESID 70 (E): HA 4.366 4.366 4.253 0.113 RESID 70 (E): C 176.404 176.404 176.450 -0.046 RESID 70 (E): CA 56.249 56.249 56.336 -0.087 RESID 70 (E): CB 31.382 31.382 30.657 0.725 RESID 70 (E): H 6.975 6.975 7.700 -0.725 RESID 71 (T): N 110.273 110.273 107.546 2.727 RESID 71 (T): HA 4.282 4.282 4.583 -0.301 RESID 71 (T): C 174.855 174.855 175.674 -0.819 RESID 71 (T): CA 60.333 60.333 60.433 -0.100 RESID 71 (T): CB 71.349 71.349 70.847 0.502 RESID 71 (T): H 8.671 8.671 8.087 0.584 RESID 72 (H): N 119.968 119.968 122.508 -2.540 RESID 72 (H): HA 3.553 3.553 4.310 -0.757 RESID 72 (H): C 176.331 176.331 177.434 -1.103 RESID 72 (H): CA 60.813 60.813 61.000 -0.187 RESID 72 (H): CB 28.810 28.810 29.895 -1.085 RESID 72 (H): H 8.816 8.816 9.113 -0.297 RESID 73 (Q): N 114.321 114.321 117.362 -3.041 RESID 73 (Q): HA 3.821 3.821 3.900 -0.079 RESID 73 (Q): C 179.103 179.103 178.650 0.453 RESID 73 (Q): CA 58.770 58.770 59.340 -0.570 RESID 73 (Q): CB 27.836 27.836 28.233 -0.397 RESID 73 (Q): H 8.626 8.626 8.757 -0.131 RESID 74 (Q): N 120.108 120.108 119.345 0.763 RESID 74 (Q): HA 3.899 3.899 4.037 -0.138 RESID 74 (Q): C 179.352 179.352 178.695 0.657 RESID 74 (Q): CA 58.766 58.766 58.518 0.248 RESID 74 (Q): CB 28.701 28.701 28.484 0.217 RESID 74 (Q): H 7.695 7.695 7.717 -0.022 RESID 75 (V): N 121.568 121.568 120.166 1.402 RESID 75 (V): HA 3.282 3.282 3.677 -0.395 RESID 75 (V): C 177.727 177.727 178.382 -0.655 RESID 75 (V): CA 67.876 67.876 66.216 1.660 RESID 75 (V): CB 30.827 30.827 30.819 0.008 RESID 75 (V): H 8.219 8.219 8.519 -0.300 RESID 76 (V): N 119.965 119.965 119.499 0.466 RESID 76 (V): HA 3.118 3.118 3.599 -0.481 RESID 76 (V): C 178.072 178.072 178.387 -0.315 RESID 76 (V): CA 67.384 67.384 66.284 1.100 RESID 76 (V): CB 31.370 31.370 30.425 0.945 RESID 76 (V): H 8.412 8.412 7.906 0.506 RESID 77 (S): N 113.752 113.752 115.738 -1.986 RESID 77 (S): HA 3.993 3.993 4.142 -0.149 RESID 77 (S): C 177.038 177.038 176.735 0.303 RESID 77 (S): CA 62.262 62.262 61.917 0.345 RESID 77 (S): CB 62.275 62.275 62.863 -0.588 RESID 77 (S): H 8.079 8.079 7.979 0.100 RESID 78 (R): N 120.883 120.883 121.284 -0.401 RESID 78 (R): HA 3.965 3.965 4.039 -0.074 RESID 78 (R): C 179.352 179.352 178.452 0.900 RESID 78 (R): CA 59.252 59.252 58.700 0.551 RESID 78 (R): CB 30.790 30.790 29.822 0.968 RESID 78 (R): H 7.671 7.671 7.943 -0.272 RESID 79 (I): N 118.977 118.977 118.133 0.844 RESID 79 (I): HA 3.470 3.470 3.810 -0.340 RESID 79 (I): C 178.670 178.670 178.012 0.658 RESID 79 (I): CA 65.299 65.299 64.840 0.459 RESID 79 (I): CB 37.464 37.464 37.705 -0.241 RESID 79 (I): H 7.947 7.947 7.519 0.428 RESID 80 (R): N 119.197 119.197 119.173 0.024 RESID 80 (R): HA 4.078 4.078 4.185 -0.107 RESID 80 (R): C 177.587 177.587 178.599 -1.012 RESID 80 (R): CA 59.267 59.267 59.170 0.097 RESID 80 (R): CB 29.871 29.871 29.884 -0.012 RESID 80 (R): H 8.626 8.626 8.098 0.528 RESID 81 (A): N 119.014 119.014 121.298 -2.284 RESID 81 (A): HA 4.065 4.065 4.269 -0.204 RESID 81 (A): C 177.945 177.945 177.411 0.534 RESID 81 (A): CA 53.214 53.214 52.789 0.425 RESID 81 (A): CB 18.517 18.517 18.789 -0.272 RESID 81 (A): H 7.569 7.569 7.500 0.069 RESID 82 (A): N 120.835 120.835 121.652 -0.817 RESID 82 (A): HA 4.273 4.273 4.300 -0.027 RESID 82 (A): C 177.427 177.427 176.452 0.975 RESID 82 (A): CA 51.901 51.901 51.778 0.124 RESID 82 (A): CB 18.111 18.111 19.837 -1.726 RESID 82 (A): H 7.115 7.115 7.408 -0.293 RESID 83 (L): N 121.263 121.263 124.350 -3.087 RESID 83 (L): HA 4.057 4.057 4.459 -0.402 RESID 83 (L): C 177.409 177.409 177.544 -0.135 RESID 83 (L): CA 56.741 56.741 54.373 2.368 RESID 83 (L): CB 40.740 40.740 41.157 -0.417 RESID 83 (L): H 8.294 8.294 8.681 -0.387 RESID 84 (N): N 115.770 115.770 122.117 -6.347 RESID 84 (N): HA 4.553 4.553 4.302 0.251 RESID 84 (N): C 173.694 173.694 174.002 -0.308 RESID 84 (N): CA 54.743 54.743 55.743 -1.000 RESID 84 (N): CB 39.481 39.481 38.130 1.351 RESID 84 (N): H 8.640 8.640 9.016 -0.376 RESID 85 (A): N 124.521 124.521 122.725 1.796 RESID 85 (A): HA 5.087 5.087 5.576 -0.489 RESID 85 (A): C 175.479 175.479 176.428 -0.949 RESID 85 (A): CA 52.153 52.153 50.892 1.261 RESID 85 (A): CB 21.567 21.567 21.603 -0.036 RESID 85 (A): H 7.873 7.873 8.016 -0.143 RESID 86 (V): N 116.035 116.035 122.526 -6.491 RESID 86 (V): HA 4.598 4.598 4.319 0.279 RESID 86 (V): C 171.617 171.617 174.159 -2.542 RESID 86 (V): CA 60.246 60.246 60.239 0.007 RESID 86 (V): CB 34.936 34.936 36.266 -1.330 RESID 86 (V): H 8.375 8.375 8.761 -0.386 RESID 87 (R): N 125.113 125.113 128.638 -3.525 RESID 87 (R): HA 5.124 5.124 4.794 0.330 RESID 87 (R): C 175.443 175.443 175.195 0.248 RESID 87 (R): CA 53.954 53.954 54.743 -0.789 RESID 87 (R): CB 31.368 31.368 30.639 0.729 RESID 87 (R): H 8.364 8.364 8.738 -0.374 RESID 88 (L): N 125.068 125.068 125.514 -0.446 RESID 88 (L): HA 5.019 5.019 4.629 0.390 RESID 88 (L): C 173.992 173.992 175.062 -1.070 RESID 88 (L): CA 52.189 52.189 53.695 -1.506 RESID 88 (L): CB 43.415 43.415 43.489 -0.074 RESID 88 (L): H 9.182 9.182 9.034 0.148 RESID 89 (L): N 127.397 127.397 128.418 -1.021 RESID 89 (L): HA 5.227 5.227 5.088 0.139 RESID 89 (L): C 175.769 175.769 174.904 0.865 RESID 89 (L): CA 53.724 53.724 53.796 -0.072 RESID 89 (L): CB 42.546 42.546 43.648 -1.102 RESID 89 (L): H 8.591 8.591 8.778 -0.187 RESID 90 (V): N 120.166 120.166 122.600 -2.434 RESID 90 (V): HA 5.445 5.445 5.324 0.121 RESID 90 (V): C 174.200 174.200 173.408 0.792 RESID 90 (V): CA 58.126 58.126 59.012 -0.886 RESID 90 (V): CB 36.971 36.971 35.714 1.257 RESID 90 (V): H 9.062 9.062 8.438 0.624 RESID 91 (V): N 111.939 111.939 121.545 -9.606 RESID 91 (V): HA 4.794 4.794 4.512 0.282 RESID 91 (V): C 174.210 174.210 173.665 0.545 RESID 91 (V): CA 59.026 59.026 59.286 -0.260 RESID 91 (V): CB 35.509 35.509 35.633 -0.124 RESID 91 (V): H 8.121 8.121 8.179 -0.058 RESID 92 (D): N 126.604 126.604 128.168 -1.564 RESID 92 (D): HA 4.994 4.994 4.866 0.128 RESID 92 (D): CA 53.200 53.200 54.541 -1.341 RESID 92 (D): CB 39.975 39.975 40.916 -0.942 RESID 92 (D): H 7.857 7.857 8.635 -0.778 RESID 93 (P): HA 4.437 4.437 4.254 0.183 RESID 93 (P): C 179.468 179.468 178.027 1.441 RESID 93 (P): CA 66.369 66.369 65.241 1.128 RESID 93 (P): CB 32.372 32.372 32.025 0.347 RESID 94 (E): N 119.397 119.397 117.438 1.959 RESID 94 (E): HA 4.079 4.079 4.137 -0.058 RESID 94 (E): C 179.450 179.450 178.807 0.643 RESID 94 (E): CA 59.302 59.302 59.783 -0.481 RESID 94 (E): CB 28.833 28.833 28.465 0.367 RESID 94 (E): H 8.185 8.185 8.683 -0.498 RESID 95 (T): N 120.938 120.938 115.558 5.380 RESID 95 (T): HA 3.761 3.761 4.085 -0.324 RESID 95 (T): C 175.931 175.931 176.372 -0.441 RESID 95 (T): CA 65.877 65.877 65.415 0.462 RESID 95 (T): CB 67.036 67.036 68.421 -1.385 RESID 95 (T): H 8.387 8.387 7.808 0.579 RESID 96 (D): N 120.544 120.544 121.958 -1.414 RESID 96 (D): HA 4.262 4.262 4.293 -0.031 RESID 96 (D): C 178.452 178.452 178.046 0.406 RESID 96 (D): CA 56.244 56.244 57.773 -1.529 RESID 96 (D): CB 41.033 41.033 40.687 0.346 RESID 96 (D): H 8.462 8.462 8.757 -0.295 RESID 97 (E): N 117.133 117.133 118.816 -1.683 RESID 97 (E): HA 3.894 3.894 4.306 -0.412 RESID 97 (E): C 178.833 178.833 179.123 -0.290 RESID 97 (E): CA 59.252 59.252 58.741 0.511 RESID 97 (E): CB 29.283 29.283 29.557 -0.274 RESID 97 (E): H 7.725 7.725 7.741 -0.016 RESID 98 (Q): N 118.645 118.645 119.852 -1.207 RESID 98 (Q): HA 4.017 4.017 4.119 -0.102 RESID 98 (Q): C 178.799 178.799 178.368 0.431 RESID 98 (Q): CA 58.287 58.287 58.210 0.077 RESID 98 (Q): CB 27.844 27.844 28.168 -0.324 RESID 98 (Q): H 7.770 7.770 7.533 0.237 RESID 99 (L): N 119.110 119.110 120.076 -0.966 RESID 99 (L): HA 3.957 3.957 3.957 -0.000 RESID 99 (L): C 179.667 179.667 179.264 0.403 RESID 99 (L): CA 57.792 57.792 57.864 -0.072 RESID 99 (L): CB 39.926 39.926 41.365 -1.439 RESID 99 (L): H 8.608 8.608 8.414 0.194 RESID 100 (Q): N 118.449 118.449 117.672 0.777 RESID 100 (Q): HA 4.035 4.035 3.957 0.078 RESID 100 (Q): C 179.787 179.787 177.858 1.929 RESID 100 (Q): CA 58.304 58.304 58.623 -0.319 RESID 100 (Q): CB 27.761 27.761 28.560 -0.799 RESID 100 (Q): H 8.234 8.234 8.352 -0.118 RESID 101 (K): N 120.180 120.180 117.107 3.073 RESID 101 (K): HA 3.977 3.977 4.123 -0.146 RESID 101 (K): C 178.543 178.543 178.851 -0.308 RESID 101 (K): CA 58.785 58.785 57.500 1.285 RESID 101 (K): CB 31.883 31.883 32.206 -0.323 RESID 101 (K): H 7.828 7.828 7.494 0.334 RESID 102 (L): N 117.630 117.630 118.000 -0.370 RESID 102 (L): HA 4.200 4.200 4.132 0.068 RESID 102 (L): C 177.569 177.569 178.565 -0.996 RESID 102 (L): CA 55.217 55.217 56.281 -1.064 RESID 102 (L): CB 43.026 43.026 42.457 0.569 RESID 102 (L): H 7.566 7.566 7.463 0.103 RESID 103 (G): N 108.792 108.792 105.452 3.340 RESID 103 (G): C 174.645 174.645 175.172 -0.527 RESID 103 (G): CA 45.653 45.653 46.007 -0.354 RESID 103 (G): H 7.876 7.876 8.464 -0.588 RESID 104 (V): N 120.385 120.385 117.113 3.272 RESID 104 (V): HA 3.886 3.886 4.219 -0.333 RESID 104 (V): C 175.370 175.370 176.879 -1.509 RESID 104 (V): CA 61.915 61.915 61.116 0.799 RESID 104 (V): CB 32.873 32.873 32.175 0.698 RESID 104 (V): H 7.764 7.764 7.536 0.228 RESID 105 (Q): N 124.948 124.948 120.777 4.171 RESID 105 (Q): HA 4.176 4.176 4.332 -0.156 RESID 105 (Q): CA 55.699 55.699 55.766 -0.067 RESID 105 (Q): CB 28.826 28.826 27.076 1.750 RESID 105 (Q): H 8.291 8.291 8.777 -0.486 RESID 106 (V): HA 3.509 3.509 3.785 -0.276 RESID 106 (V): CA 64.391 64.391 64.199 0.192 RESID 106 (V): CB 30.336 30.336 32.087 -1.752 RESID 106 (V): H 8.579 8.579 7.774 0.805 RESID 108 (E): HA 3.638 3.638 4.500 -0.862 RESID 108 (E): CA 59.799 59.799 56.864 2.935 RESID 108 (E): CB 29.305 29.305 29.450 -0.145 RESID 108 (E): H 8.603 8.603 7.778 0.825 RESID 110 (L): HA 4.090 4.090 3.931 0.159 RESID 110 (L): C 177.927 177.927 178.799 -0.872 RESID 110 (L): CA 56.263 56.263 57.695 -1.432 RESID 110 (L): CB 41.992 41.992 41.511 0.481 RESID 111 (L): N 116.789 116.789 115.868 0.921 RESID 111 (L): HA 4.130 4.130 4.058 0.072 RESID 111 (L): C 177.641 177.641 178.216 -0.575 RESID 111 (L): CA 55.736 55.736 56.866 -1.130 RESID 111 (L): CB 41.020 41.020 41.565 -0.545 RESID 111 (L): H 7.857 7.857 7.840 0.017 RESID 112 (R): N 119.089 119.089 118.085 1.004 RESID 112 (R): HA 4.211 4.211 4.437 -0.226 RESID 112 (R): C 176.289 176.289 175.213 1.076 RESID 112 (R): CA 55.717 55.717 54.457 1.260 RESID 112 (R): CB 30.340 30.340 28.862 1.478 RESID 112 (R): H 7.568 7.568 7.362 0.206 RESID 113 (A): N 123.800 123.800 123.406 0.394 RESID 113 (A): HA 4.187 4.187 4.165 0.022 RESID 113 (A): C 177.826 177.826 178.038 -0.212 RESID 113 (A): CA 52.678 52.678 52.257 0.421 RESID 113 (A): CB 18.661 18.661 19.445 -0.784 RESID 113 (A): H 7.999 7.999 7.577 0.422 RESID 114 (Q): N 118.539 118.539 120.387 -1.848 RESID 114 (Q): HA 4.204 4.204 4.372 -0.168 RESID 114 (Q): C 175.858 175.858 175.103 0.755 RESID 114 (Q): CA 55.594 55.594 55.359 0.235 RESID 114 (Q): CB 28.815 28.815 28.645 0.170 RESID 114 (Q): H 8.175 8.175 8.455 -0.280 RESID 115 (E): N 121.621 121.621 121.187 0.434 RESID 115 (E): HA 4.179 4.179 4.370 -0.191 RESID 115 (E): C 175.680 175.680 175.432 0.248 RESID 115 (E): CA 55.746 55.746 56.713 -0.967 RESID 115 (E): CB 30.081 30.081 30.309 -0.228 RESID 115 (E): H 8.218 8.218 8.104 0.114 RESID 116 (A): N 126.459 126.459 129.303 -2.844 RESID 116 (A): HA 4.502 4.502 4.673 -0.171 RESID 116 (A): CA 50.149 50.149 50.135 0.014 RESID 116 (A): CB 17.669 17.669 19.481 -1.812 RESID 116 (A): H 8.315 8.315 8.478 -0.163 RESID 117 (P): HA 4.353 4.353 4.584 -0.231 RESID 117 (P): C 177.623 177.623 177.021 0.602 RESID 117 (P): CA 62.951 62.951 62.608 0.343 RESID 117 (P): CB 31.804 31.804 30.396 1.408 RESID 118 (G): N 109.255 109.255 113.742 -4.487 RESID 118 (G): C 173.915 173.915 173.455 0.460 RESID 118 (G): CA 45.057 45.057 44.641 0.416 RESID 118 (G): H 8.468 8.468 8.142 0.326 RESID 119 (Q): N 120.016 120.016 121.063 -1.047 RESID 119 (Q): HA 4.264 4.264 4.626 -0.362 RESID 119 (Q): C 174.735 174.735 174.758 -0.023 RESID 119 (Q): CA 55.213 55.213 55.346 -0.133 RESID 119 (Q): CB 29.309 29.309 30.614 -1.305 RESID 119 (Q): H 8.132 8.132 8.401 -0.269 N HA C CA CB H RESID 6 (D): -2.371 -0.308 ----- -0.287 -1.568 0.165 RESID 7 (P): ----- -0.327 0.752 1.244 -1.065 ----- RESID 8 (F): -1.934 0.161 0.160 -1.088 -0.156 -0.360 RESID 9 (T): -3.329 -0.108 -2.266 0.057 -1.411 -0.196 RESID 10 (M): 0.676 0.219 ----- -4.633 ----- -1.186 RESID 11 (L): ----- 0.534 ----- -1.677 4.365 ----- RESID 12 (P): ----- 0.353 -3.358 -1.211 0.139 ----- RESID 13 (R): -6.803 0.034 -1.229 -0.935 1.326 0.554 RESID 14 (L): -1.860 0.048 -0.174 -0.977 -0.332 0.087 RESID 15 (C): 0.184 -0.035 -0.762 -0.166 1.034 0.030 RESID 16 (C): 0.444 -0.612 -1.652 0.803 -0.242 0.340 RESID 17 (L): -1.589 0.011 -0.573 1.019 0.038 0.175 RESID 18 (E): 0.757 -0.294 -0.916 -0.061 -0.455 -0.298 RESID 19 (K): -2.396 -1.120 0.005 2.952 0.530 -0.539 RESID 20 (G): -3.240 ----- ----- -0.855 ----- -1.782 RESID 21 (P): ----- -0.101 0.382 -0.165 -0.395 ----- RESID 22 (N): 0.533 0.279 1.116 -1.290 -1.266 0.399 RESID 23 (G): 0.804 ----- 2.618 -0.699 ----- 0.006 RESID 24 (Y): 6.607 -0.826 0.599 3.166 -1.546 3.273 RESID 25 (G): 3.791 ----- 0.332 1.173 ----- 2.030 RESID 26 (F): -3.381 0.108 -2.461 0.208 -0.242 0.502 RESID 27 (H): -1.268 1.109 0.193 -0.653 0.565 -0.353 RESID 28 (L): 0.007 0.158 -0.705 -0.136 2.867 0.472 RESID 29 (H): 4.842 0.813 -0.945 0.774 1.361 1.027 RESID 30 (G): 2.071 ----- -1.838 0.346 ----- -0.102 RESID 31 (E): -1.836 -0.062 -0.875 -0.124 1.263 0.637 RESID 32 (K): 2.510 -0.126 1.281 1.667 0.559 -0.064 RESID 33 (G): -0.687 ----- -0.193 -0.596 ----- 1.063 RESID 34 (K): 0.190 0.115 -0.704 -2.180 1.270 -0.439 RESID 35 (L): 3.590 -0.213 0.536 0.802 -0.292 0.866 RESID 36 (G): 0.076 ----- -0.120 -0.079 ----- 0.330 RESID 37 (Q): 0.950 0.076 0.208 -0.658 -0.169 1.083 RESID 38 (Y): -2.484 0.106 1.288 -0.361 -0.106 0.359 RESID 39 (I): 0.980 -0.172 -0.359 -2.192 -2.393 0.263 RESID 40 (R): 2.487 -0.272 -0.630 -0.251 -1.377 0.587 RESID 41 (L): -3.496 -0.322 -0.352 -0.269 -0.691 -0.360 RESID 42 (V): 0.844 -0.324 0.512 0.823 -0.821 0.369 RESID 43 (E): 0.170 -0.267 ----- 0.708 -3.598 0.080 RESID 44 (P): ----- 0.207 1.485 -0.849 -0.594 ----- RESID 45 (G): 7.614 ----- -0.591 1.124 ----- 1.655 RESID 46 (S): -2.455 -0.261 ----- 1.445 -0.796 -0.055 RESID 47 (P): ----- -0.037 2.783 1.125 1.104 ----- RESID 48 (A): -4.672 -0.156 -1.750 -0.070 1.507 0.688 RESID 49 (E): 2.641 -0.470 1.776 0.590 0.618 0.172 RESID 50 (K): 2.474 -0.291 0.349 0.709 -0.001 0.567 RESID 51 (A): -3.762 0.111 0.523 -0.399 1.468 0.288 RESID 52 (G): -1.698 ----- 0.666 0.232 ----- 0.020 RESID 53 (L): -2.342 -0.196 -0.598 -1.035 1.139 0.079 RESID 54 (L): -4.196 -0.086 -0.891 -0.146 1.478 -0.247 RESID 55 (A): -0.079 -0.660 2.391 0.650 -0.392 -0.119 RESID 56 (G): 7.222 ----- 0.108 -0.775 ----- 1.843 RESID 57 (D): -0.040 -0.339 -0.538 -0.129 -0.526 0.395 RESID 58 (R): 2.804 -0.769 0.256 0.067 0.132 -0.136 RESID 59 (L): 0.861 -0.442 -1.128 0.394 0.250 0.278 RESID 60 (V): -1.179 -0.104 ----- -0.441 0.550 -0.254 RESID 61 (E): -1.344 0.426 1.805 -0.812 0.769 -0.187 RESID 62 (V): -3.478 -0.613 0.456 1.198 -0.940 -0.112 RESID 63 (N): 1.682 -0.063 0.163 -1.000 -1.164 0.468 RESID 64 (G): 0.350 ----- -0.125 0.312 ----- 0.774 RESID 65 (E): -3.028 0.036 0.076 -0.742 -0.572 -0.333 RESID 66 (N): 1.056 0.108 1.026 1.448 0.646 0.180 RESID 67 (V): -3.724 0.162 2.129 -0.887 -0.959 -0.102 RESID 68 (E): 4.834 -0.211 1.030 2.537 0.673 0.377 RESID 69 (K): -3.962 0.196 0.662 -1.609 -0.510 0.463 RESID 70 (E): 1.135 0.113 -0.046 -0.087 0.725 -0.725 RESID 71 (T): 2.727 -0.301 -0.819 -0.100 0.502 0.584 RESID 72 (H): -2.540 -0.757 -1.103 -0.187 -1.085 -0.297 RESID 73 (Q): -3.041 -0.079 0.453 -0.570 -0.397 -0.131 RESID 74 (Q): 0.763 -0.138 0.657 0.248 0.217 -0.022 RESID 75 (V): 1.402 -0.395 -0.655 1.660 0.008 -0.300 RESID 76 (V): 0.466 -0.481 -0.315 1.100 0.945 0.506 RESID 77 (S): -1.986 -0.149 0.303 0.345 -0.588 0.100 RESID 78 (R): -0.401 -0.074 0.900 0.551 0.968 -0.272 RESID 79 (I): 0.844 -0.340 0.658 0.459 -0.241 0.428 RESID 80 (R): 0.024 -0.107 -1.012 0.097 -0.012 0.528 RESID 81 (A): -2.284 -0.204 0.534 0.425 -0.272 0.069 RESID 82 (A): -0.817 -0.027 0.975 0.124 -1.726 -0.293 RESID 83 (L): -3.087 -0.402 -0.135 2.368 -0.417 -0.387 RESID 84 (N): -6.347 0.251 -0.308 -1.000 1.351 -0.376 RESID 85 (A): 1.796 -0.489 -0.949 1.261 -0.036 -0.143 RESID 86 (V): -6.491 0.279 -2.542 0.007 -1.330 -0.386 RESID 87 (R): -3.525 0.330 0.248 -0.789 0.729 -0.374 RESID 88 (L): -0.446 0.390 -1.070 -1.506 -0.074 0.148 RESID 89 (L): -1.021 0.139 0.865 -0.072 -1.102 -0.187 RESID 90 (V): -2.434 0.121 0.792 -0.886 1.257 0.624 RESID 91 (V): -9.606 0.282 0.545 -0.260 -0.124 -0.058 RESID 92 (D): -1.564 0.128 ----- -1.341 -0.942 -0.778 RESID 93 (P): ----- 0.183 1.441 1.128 0.347 ----- RESID 94 (E): 1.959 -0.058 0.643 -0.481 0.367 -0.498 RESID 95 (T): 5.380 -0.324 -0.441 0.462 -1.385 0.579 RESID 96 (D): -1.414 -0.031 0.406 -1.529 0.346 -0.295 RESID 97 (E): -1.683 -0.412 -0.290 0.511 -0.274 -0.016 RESID 98 (Q): -1.207 -0.102 0.431 0.077 -0.324 0.237 RESID 99 (L): -0.966 -0.000 0.403 -0.072 -1.439 0.194 RESID 100 (Q): 0.777 0.078 1.929 -0.319 -0.799 -0.118 RESID 101 (K): 3.073 -0.146 -0.308 1.285 -0.323 0.334 RESID 102 (L): -0.370 0.068 -0.996 -1.064 0.569 0.103 RESID 103 (G): 3.340 ----- -0.527 -0.354 ----- -0.588 RESID 104 (V): 3.272 -0.333 -1.509 0.799 0.698 0.228 RESID 105 (Q): 4.171 -0.156 ----- -0.067 1.750 -0.486 RESID 106 (V): ----- -0.276 ----- 0.192 -1.752 0.805 RESID 108 (E): ----- -0.862 ----- 2.935 -0.145 0.825 RESID 110 (L): ----- 0.159 -0.872 -1.432 0.481 ----- RESID 111 (L): 0.921 0.072 -0.575 -1.130 -0.545 0.017 RESID 112 (R): 1.004 -0.226 1.076 1.260 1.478 0.206 RESID 113 (A): 0.394 0.022 -0.212 0.421 -0.784 0.422 RESID 114 (Q): -1.848 -0.168 0.755 0.235 0.170 -0.280 RESID 115 (E): 0.434 -0.191 0.248 -0.967 -0.228 0.114 RESID 116 (A): -2.844 -0.171 ----- 0.014 -1.812 -0.163 RESID 117 (P): ----- -0.231 0.602 0.343 1.408 ----- RESID 118 (G): -4.487 ----- 0.460 0.416 ----- 0.326 RESID 119 (Q): -1.047 -0.362 -0.023 -0.133 -1.305 -0.269 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 102 Average Difference: 0.372 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 125 Average Difference: 0.073 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 101 Average Difference: -0.043 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 113 Average Difference: -0.013 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 100 Average Difference: 0.055 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 104 Average Difference: -0.149 +/- 0.626 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 123.786 -4.185 RESID 5 (I): HA 4.101 4.101 4.350 -0.249 RESID 5 (I): C 175.692 175.692 174.665 1.027 RESID 5 (I): CA 60.746 60.746 61.285 -0.539 RESID 5 (I): CB 38.717 38.717 38.411 0.306 RESID 5 (I): H 8.390 8.390 7.982 0.408 RESID 6 (D): N 126.481 126.481 129.107 -2.626 RESID 6 (D): HA 4.713 4.713 4.921 -0.208 RESID 6 (D): CA 52.304 52.304 51.886 0.418 RESID 6 (D): CB 40.580 40.580 42.872 -2.292 RESID 6 (D): H 8.415 8.415 8.380 0.035 RESID 7 (P): HA 4.194 4.194 4.234 -0.040 RESID 7 (P): C 176.460 176.460 176.775 -0.315 RESID 7 (P): CA 63.261 63.261 62.523 0.738 RESID 7 (P): CB 31.612 31.612 32.345 -0.733 RESID 8 (F): N 117.739 117.739 118.539 -0.800 RESID 8 (F): HA 4.587 4.587 4.451 0.136 RESID 8 (F): C 175.623 175.623 175.414 0.209 RESID 8 (F): CA 57.296 57.296 58.240 -0.944 RESID 8 (F): CB 38.487 38.487 37.770 0.717 RESID 8 (F): H 8.019 8.019 8.369 -0.350 RESID 9 (T): N 112.187 112.187 117.116 -4.929 RESID 9 (T): HA 4.394 4.394 4.544 -0.150 RESID 9 (T): C 173.216 173.216 174.404 -1.188 RESID 9 (T): CA 60.973 60.973 60.490 0.483 RESID 9 (T): CB 69.430 69.430 70.513 -1.083 RESID 9 (T): H 7.963 7.963 7.884 0.079 RESID 10 (M): N 121.050 121.050 121.680 -0.630 RESID 10 (M): HA 4.353 4.353 4.178 0.175 RESID 10 (M): CA 52.458 52.458 55.771 -3.313 RESID 10 (M): H 7.656 7.656 8.437 -0.781 RESID 11 (L): HA 4.733 4.733 4.604 0.129 RESID 11 (L): CA 52.556 52.556 52.130 0.426 RESID 11 (L): CB 44.033 44.033 40.248 3.785 RESID 12 (P): HA 4.651 4.651 4.456 0.195 RESID 12 (P): C 173.267 173.267 176.275 -3.008 RESID 12 (P): CA 62.345 62.345 62.749 -0.404 RESID 12 (P): CB 31.887 31.887 32.584 -0.697 RESID 13 (R): N 117.934 117.934 119.506 -1.572 RESID 13 (R): HA 4.459 4.459 4.637 -0.178 RESID 13 (R): C 173.541 173.541 174.660 -1.119 RESID 13 (R): CA 54.258 54.258 54.648 -0.390 RESID 13 (R): CB 32.391 32.391 31.575 0.816 RESID 13 (R): H 8.537 8.537 8.121 0.416 RESID 14 (L): N 124.983 124.983 124.709 0.274 RESID 14 (L): HA 4.821 4.821 4.441 0.380 RESID 14 (L): C 176.077 176.077 176.242 -0.165 RESID 14 (L): CA 53.090 53.090 54.801 -1.711 RESID 14 (L): CB 42.526 42.526 43.032 -0.506 RESID 14 (L): H 8.613 8.613 8.457 0.156 RESID 15 (C): N 127.290 127.290 127.973 -0.683 RESID 15 (C): HA 4.615 4.615 4.737 -0.122 RESID 15 (C): C 173.593 173.593 173.687 -0.094 RESID 15 (C): CA 57.788 57.788 57.339 0.449 RESID 15 (C): CB 29.344 29.344 29.260 0.084 RESID 15 (C): H 9.221 9.221 8.325 0.896 RESID 16 (C): N 125.599 125.599 124.990 0.609 RESID 16 (C): HA 4.658 4.658 5.533 -0.875 RESID 16 (C): C 172.669 172.669 174.336 -1.667 RESID 16 (C): CA 58.083 58.083 55.763 2.320 RESID 16 (C): CB 26.793 26.793 27.424 -0.631 RESID 16 (C): H 9.244 9.244 8.978 0.266 RESID 17 (L): N 125.275 125.275 126.950 -1.675 RESID 17 (L): HA 4.617 4.617 4.607 0.010 RESID 17 (L): C 176.005 176.005 176.394 -0.389 RESID 17 (L): CA 55.286 55.286 54.186 1.100 RESID 17 (L): CB 44.001 44.001 43.560 0.441 RESID 17 (L): H 8.764 8.764 8.628 0.136 RESID 18 (E): N 121.631 121.631 121.827 -0.196 RESID 18 (E): HA 4.803 4.803 4.611 0.192 RESID 18 (E): C 175.370 175.370 176.368 -0.998 RESID 18 (E): CA 54.904 54.904 55.881 -0.977 RESID 18 (E): CB 31.355 31.355 31.095 0.260 RESID 18 (E): H 8.258 8.258 8.687 -0.429 RESID 19 (K): N 125.465 125.465 126.856 -1.391 RESID 19 (K): HA 3.084 3.084 4.075 -0.991 RESID 19 (K): C 176.678 176.678 176.568 0.110 RESID 19 (K): CA 58.801 58.801 56.180 2.621 RESID 19 (K): CB 32.349 32.349 31.994 0.355 RESID 19 (K): H 8.251 8.251 8.422 -0.171 RESID 20 (G): N 113.155 113.155 116.049 -2.894 RESID 20 (G): CA 44.092 44.092 44.240 -0.148 RESID 20 (G): H 7.052 7.052 8.924 -1.872 RESID 21 (P): HA 4.239 4.239 4.275 -0.036 RESID 21 (P): C 177.124 177.124 176.479 0.645 RESID 21 (P): CA 64.310 64.310 64.830 -0.520 RESID 21 (P): CB 31.468 31.468 31.835 -0.367 RESID 22 (N): N 115.282 115.282 117.201 -1.919 RESID 22 (N): HA 4.989 4.989 4.781 0.208 RESID 22 (N): C 174.953 174.953 174.470 0.483 RESID 22 (N): CA 51.127 51.127 52.729 -1.602 RESID 22 (N): CB 38.526 38.526 38.961 -0.435 RESID 22 (N): H 8.482 8.482 7.989 0.493 RESID 23 (G): N 107.435 107.435 108.301 -0.866 RESID 23 (G): C 174.591 174.591 172.592 1.999 RESID 23 (G): CA 44.540 44.540 44.683 -0.143 RESID 23 (G): H 7.516 7.516 7.489 0.027 RESID 24 (Y): N 127.462 127.462 121.634 5.828 RESID 24 (Y): HA 4.442 4.442 5.086 -0.644 RESID 24 (Y): C 176.712 176.712 175.952 0.760 RESID 24 (Y): CA 60.976 60.976 57.349 3.627 RESID 24 (Y): CB 39.912 39.912 41.222 -1.310 RESID 24 (Y): H 11.731 11.731 8.468 3.263 RESID 25 (G): N 109.114 109.114 105.365 3.749 RESID 25 (G): C 173.539 173.539 173.305 0.234 RESID 25 (G): CA 46.093 46.093 45.093 1.000 RESID 25 (G): H 10.256 10.256 8.347 1.909 RESID 26 (F): N 113.233 113.233 115.930 -2.697 RESID 26 (F): HA 5.691 5.691 5.855 -0.164 RESID 26 (F): C 171.291 171.291 173.876 -2.585 RESID 26 (F): CA 54.734 54.734 54.663 0.071 RESID 26 (F): CB 41.542 41.542 41.901 -0.359 RESID 26 (F): H 7.910 7.910 7.416 0.494 RESID 27 (H): N 119.266 119.266 119.647 -0.381 RESID 27 (H): HA 5.985 5.985 4.937 1.048 RESID 27 (H): C 174.083 174.083 173.813 0.270 RESID 27 (H): CA 54.753 54.753 55.178 -0.425 RESID 27 (H): CB 31.881 31.881 32.005 -0.124 RESID 27 (H): H 8.706 8.706 8.942 -0.236 RESID 28 (L): N 128.190 128.190 127.560 0.630 RESID 28 (L): HA 5.206 5.206 4.997 0.209 RESID 28 (L): C 175.334 175.334 175.182 0.152 RESID 28 (L): CA 53.171 53.171 54.019 -0.848 RESID 28 (L): CB 46.017 46.017 43.015 3.002 RESID 28 (L): H 9.327 9.327 8.879 0.448 RESID 29 (H): N 127.677 127.677 124.688 2.989 RESID 29 (H): HA 5.853 5.853 4.970 0.883 RESID 29 (H): C 172.923 172.923 174.071 -1.148 RESID 29 (H): CA 54.771 54.771 54.674 0.097 RESID 29 (H): CB 33.458 33.458 34.503 -1.045 RESID 29 (H): H 10.290 10.290 9.477 0.813 RESID 30 (G): N 113.160 113.160 109.414 3.746 RESID 30 (G): C 171.943 171.943 172.965 -1.022 RESID 30 (G): CA 44.571 44.571 44.369 0.202 RESID 30 (G): H 8.139 8.139 8.206 -0.067 RESID 31 (E): N 120.770 120.770 125.008 -4.238 RESID 31 (E): HA 4.439 4.439 4.683 -0.244 RESID 31 (E): C 175.805 175.805 177.031 -1.226 RESID 31 (E): CA 54.473 54.473 55.557 -1.084 RESID 31 (E): CB 32.363 32.363 31.601 0.762 RESID 31 (E): H 9.123 9.123 8.286 0.837 RESID 32 (K): N 124.597 124.597 120.688 3.909 RESID 32 (K): HA 4.025 4.025 3.962 0.063 RESID 32 (K): C 177.819 177.819 176.940 0.879 RESID 32 (K): CA 58.269 58.269 58.000 0.269 RESID 32 (K): CB 31.874 31.874 31.254 0.620 RESID 32 (K): H 8.534 8.534 9.188 -0.654 RESID 33 (G): N 112.481 112.481 104.832 7.649 RESID 33 (G): C 173.451 173.451 174.300 -0.849 RESID 33 (G): CA 45.072 45.072 45.290 -0.218 RESID 33 (G): H 8.855 8.855 8.455 0.400 RESID 34 (K): N 119.731 119.731 119.888 -0.157 RESID 34 (K): HA 4.642 4.642 5.156 -0.514 RESID 34 (K): C 176.186 176.186 175.379 0.807 RESID 34 (K): CA 54.265 54.265 55.637 -1.372 RESID 34 (K): CB 34.866 34.866 34.958 -0.092 RESID 34 (K): H 7.743 7.743 7.846 -0.103 RESID 35 (L): N 125.255 125.255 122.885 2.370 RESID 35 (L): HA 4.389 4.389 4.715 -0.326 RESID 35 (L): C 177.491 177.491 177.423 0.068 RESID 35 (L): CA 55.200 55.200 54.815 0.385 RESID 35 (L): CB 42.022 42.022 42.179 -0.157 RESID 35 (L): H 8.756 8.756 8.075 0.681 RESID 36 (G): N 112.190 112.190 113.014 -0.824 RESID 36 (G): C 172.397 172.397 173.469 -1.072 RESID 36 (G): CA 44.812 44.812 44.517 0.295 RESID 36 (G): H 8.558 8.558 8.276 0.282 RESID 37 (Q): N 120.566 120.566 122.781 -2.215 RESID 37 (Q): HA 4.956 4.956 5.101 -0.145 RESID 37 (Q): C 174.373 174.373 174.720 -0.347 RESID 37 (Q): CA 53.004 53.004 53.799 -0.795 RESID 37 (Q): CB 29.827 29.827 29.803 0.024 RESID 37 (Q): H 8.523 8.523 7.747 0.776 RESID 38 (Y): N 119.458 119.458 124.441 -4.983 RESID 38 (Y): HA 5.312 5.312 5.266 0.046 RESID 38 (Y): C 175.697 175.697 175.107 0.590 RESID 38 (Y): CA 55.754 55.754 56.632 -0.878 RESID 38 (Y): CB 42.509 42.509 42.398 0.111 RESID 38 (Y): H 9.178 9.178 9.596 -0.418 RESID 39 (I): N 121.489 121.489 122.952 -1.463 RESID 39 (I): HA 4.543 4.543 4.752 -0.209 RESID 39 (I): C 175.660 175.660 176.182 -0.522 RESID 39 (I): CA 58.638 58.638 60.879 -2.241 RESID 39 (I): CB 34.914 34.914 36.960 -2.046 RESID 39 (I): H 9.377 9.377 9.126 0.251 RESID 40 (R): N 129.668 129.668 128.535 1.133 RESID 40 (R): HA 4.315 4.315 4.402 -0.087 RESID 40 (R): C 175.098 175.098 175.545 -0.447 RESID 40 (R): CA 56.915 56.915 58.179 -1.264 RESID 40 (R): CB 31.459 31.459 31.566 -0.107 RESID 40 (R): H 9.198 9.198 9.155 0.043 RESID 41 (L): N 116.188 116.188 118.623 -2.435 RESID 41 (L): HA 4.361 4.361 4.642 -0.281 RESID 41 (L): C 174.101 174.101 174.466 -0.365 RESID 41 (L): CA 54.728 54.728 54.646 0.082 RESID 41 (L): CB 45.040 45.040 45.664 -0.624 RESID 41 (L): H 7.256 7.256 7.690 -0.434 RESID 42 (V): N 126.199 126.199 123.336 2.863 RESID 42 (V): HA 4.285 4.285 4.700 -0.415 RESID 42 (V): C 175.715 175.715 175.411 0.304 RESID 42 (V): CA 61.802 61.802 60.677 1.125 RESID 42 (V): CB 32.891 32.891 33.762 -0.871 RESID 42 (V): H 8.833 8.833 8.362 0.471 RESID 43 (E): N 128.308 128.308 128.286 0.022 RESID 43 (E): HA 4.284 4.284 4.607 -0.323 RESID 43 (E): CA 54.706 54.706 53.874 0.832 RESID 43 (E): CB 27.816 27.816 31.648 -3.832 RESID 43 (E): H 9.018 9.018 9.083 -0.065 RESID 44 (P): HA 4.528 4.528 4.333 0.195 RESID 44 (P): C 178.398 178.398 176.907 1.491 RESID 44 (P): CA 63.266 63.266 64.322 -1.056 RESID 44 (P): CB 31.431 31.431 31.777 -0.346 RESID 45 (G): N 113.447 113.447 107.572 5.875 RESID 45 (G): C 173.648 173.648 173.758 -0.110 RESID 45 (G): CA 45.561 45.561 44.572 0.989 RESID 45 (G): H 9.467 9.467 8.048 1.419 RESID 46 (S): N 114.357 114.357 116.255 -1.898 RESID 46 (S): HA 4.713 4.713 5.048 -0.335 RESID 46 (S): CA 57.146 57.146 55.726 1.420 RESID 46 (S): CB 64.398 64.398 65.391 -0.993 RESID 46 (S): H 7.522 7.522 7.490 0.032 RESID 47 (P): HA 4.340 4.340 4.465 -0.125 RESID 47 (P): C 180.066 180.066 177.387 2.679 RESID 47 (P): CA 65.846 65.846 64.510 1.336 RESID 47 (P): CB 32.881 32.881 31.793 1.088 RESID 48 (A): N 117.519 117.519 122.360 -4.841 RESID 48 (A): HA 3.814 3.814 3.957 -0.143 RESID 48 (A): C 177.106 177.106 179.074 -1.968 RESID 48 (A): CA 55.153 55.153 55.432 -0.279 RESID 48 (A): CB 20.146 20.146 18.536 1.610 RESID 48 (A): H 8.291 8.291 7.740 0.551 RESID 49 (E): N 120.456 120.456 117.264 3.192 RESID 49 (E): HA 3.869 3.869 4.292 -0.423 RESID 49 (E): C 181.226 181.226 178.712 2.514 RESID 49 (E): CA 59.224 59.224 58.694 0.530 RESID 49 (E): CB 29.760 29.760 28.883 0.877 RESID 49 (E): H 8.094 8.094 7.843 0.251 RESID 50 (K): N 121.041 121.041 119.198 1.843 RESID 50 (K): HA 3.967 3.967 4.101 -0.134 RESID 50 (K): C 177.623 177.623 177.989 -0.366 RESID 50 (K): CA 58.783 58.783 58.420 0.363 RESID 50 (K): CB 31.847 31.847 32.220 -0.373 RESID 50 (K): H 8.357 8.357 7.637 0.720 RESID 51 (A): N 117.268 117.268 118.631 -1.363 RESID 51 (A): HA 4.337 4.337 4.173 0.164 RESID 51 (A): C 177.655 177.655 177.340 0.315 RESID 51 (A): CA 52.161 52.161 53.422 -1.261 RESID 51 (A): CB 20.729 20.729 19.580 1.149 RESID 51 (A): H 7.724 7.724 7.581 0.143 RESID 52 (G): N 103.239 103.239 104.521 -1.282 RESID 52 (G): C 174.931 174.931 173.518 1.413 RESID 52 (G): CA 45.068 45.068 44.547 0.521 RESID 52 (G): H 7.552 7.552 7.574 -0.022 RESID 53 (L): N 120.997 120.997 121.467 -0.470 RESID 53 (L): HA 3.876 3.876 4.179 -0.303 RESID 53 (L): C 174.899 174.899 174.825 0.074 RESID 53 (L): CA 55.206 55.206 55.805 -0.599 RESID 53 (L): CB 43.550 43.550 42.975 0.575 RESID 53 (L): H 7.403 7.403 7.525 -0.122 RESID 54 (L): N 122.996 122.996 125.553 -2.557 RESID 54 (L): HA 4.542 4.542 4.715 -0.173 RESID 54 (L): C 176.168 176.168 175.919 0.249 RESID 54 (L): CA 52.995 52.995 52.991 0.004 RESID 54 (L): CB 45.607 45.607 45.350 0.257 RESID 54 (L): H 8.535 8.535 9.293 -0.758 RESID 55 (A): N 122.344 122.344 125.289 -2.945 RESID 55 (A): HA 3.805 3.805 4.269 -0.464 RESID 55 (A): C 179.341 179.341 177.542 1.799 RESID 55 (A): CA 53.015 53.015 52.955 0.060 RESID 55 (A): CB 17.146 17.146 17.160 -0.014 RESID 55 (A): H 8.555 8.555 8.610 -0.055 RESID 56 (G): N 112.777 112.777 112.656 0.121 RESID 56 (G): C 174.482 174.482 173.856 0.626 RESID 56 (G): CA 44.184 44.184 44.759 -0.575 RESID 56 (G): H 9.495 9.495 8.469 1.026 RESID 57 (D): N 122.340 122.340 120.165 2.175 RESID 57 (D): HA 4.575 4.575 4.667 -0.092 RESID 57 (D): C 174.582 174.582 174.701 -0.119 RESID 57 (D): CA 55.324 55.324 53.296 2.028 RESID 57 (D): CB 41.985 41.985 42.272 -0.287 RESID 57 (D): H 7.976 7.976 7.987 -0.011 RESID 58 (R): N 121.851 121.851 119.071 2.780 RESID 58 (R): HA 4.275 4.275 4.970 -0.695 RESID 58 (R): C 175.555 175.555 175.277 0.278 RESID 58 (R): CA 54.714 54.714 54.561 0.153 RESID 58 (R): CB 32.425 32.425 32.910 -0.485 RESID 58 (R): H 8.610 8.610 8.459 0.151 RESID 59 (L): N 126.363 126.363 127.859 -1.496 RESID 59 (L): HA 4.106 4.106 4.266 -0.160 RESID 59 (L): C 174.627 174.627 175.110 -0.483 RESID 59 (L): CA 55.236 55.236 54.970 0.266 RESID 59 (L): CB 43.028 43.028 41.110 1.918 RESID 59 (L): H 8.143 8.143 8.521 -0.378 RESID 60 (V): N 124.045 124.045 125.330 -1.285 RESID 60 (V): HA 3.983 3.983 3.897 0.086 RESID 60 (V): CA 63.831 63.831 65.159 -1.328 RESID 60 (V): CB 33.328 33.328 32.834 0.494 RESID 60 (V): H 8.830 8.830 9.078 -0.248 RESID 61 (E): N 112.667 112.667 116.243 -3.576 RESID 61 (E): HA 5.247 5.247 5.082 0.165 RESID 61 (E): C 175.760 175.760 175.032 0.728 RESID 61 (E): CA 54.229 54.229 54.811 -0.582 RESID 61 (E): CB 34.470 34.470 34.085 0.385 RESID 61 (E): H 7.392 7.392 7.661 -0.269 RESID 62 (V): N 118.225 118.225 120.676 -2.451 RESID 62 (V): HA 4.371 4.371 4.693 -0.322 RESID 62 (V): C 175.624 175.624 175.782 -0.158 RESID 62 (V): CA 60.751 60.751 60.752 -0.000 RESID 62 (V): CB 33.419 33.419 32.838 0.581 RESID 62 (V): H 8.380 8.380 8.568 -0.188 RESID 63 (N): N 129.457 129.457 127.953 1.504 RESID 63 (N): HA 4.239 4.239 4.280 -0.041 RESID 63 (N): C 175.094 175.094 174.945 0.149 RESID 63 (N): CA 53.686 53.686 54.692 -1.006 RESID 63 (N): CB 36.478 36.478 37.850 -1.372 RESID 63 (N): H 9.930 9.930 9.543 0.387 RESID 64 (G): N 103.246 103.246 103.461 -0.215 RESID 64 (G): C 173.319 173.319 173.509 -0.190 RESID 64 (G): CA 45.111 45.111 45.013 0.098 RESID 64 (G): H 9.290 9.290 8.564 0.726 RESID 65 (E): N 119.126 119.126 121.784 -2.658 RESID 65 (E): HA 4.544 4.544 4.426 0.118 RESID 65 (E): C 175.098 175.098 175.251 -0.153 RESID 65 (E): CA 53.736 53.736 55.031 -1.295 RESID 65 (E): CB 30.595 30.595 30.997 -0.402 RESID 65 (E): H 7.565 7.565 7.649 -0.084 RESID 66 (N): N 123.554 123.554 122.091 1.463 RESID 66 (N): HA 4.731 4.731 4.736 -0.005 RESID 66 (N): C 176.386 176.386 176.264 0.122 RESID 66 (N): CA 55.267 55.267 54.153 1.114 RESID 66 (N): CB 39.512 39.512 38.991 0.521 RESID 66 (N): H 8.960 8.960 8.797 0.163 RESID 67 (V): N 117.681 117.681 119.651 -1.970 RESID 67 (V): HA 4.567 4.567 4.538 0.029 RESID 67 (V): C 177.518 177.518 176.849 0.669 RESID 67 (V): CA 59.860 59.860 61.992 -2.132 RESID 67 (V): CB 31.309 31.309 32.216 -0.907 RESID 67 (V): H 8.240 8.240 8.832 -0.592 RESID 68 (E): N 122.692 122.692 122.105 0.587 RESID 68 (E): HA 3.924 3.924 4.168 -0.244 RESID 68 (E): C 177.582 177.582 177.030 0.552 RESID 68 (E): CA 60.042 60.042 59.413 0.629 RESID 68 (E): CB 30.867 30.867 29.408 1.459 RESID 68 (E): H 8.579 8.579 7.859 0.720 RESID 69 (K): N 114.612 114.612 116.219 -1.607 RESID 69 (K): HA 4.518 4.518 4.512 0.006 RESID 69 (K): C 176.553 176.553 176.000 0.553 RESID 69 (K): CA 54.763 54.763 54.777 -0.014 RESID 69 (K): CB 31.805 31.805 32.608 -0.803 RESID 69 (K): H 8.743 8.743 7.700 1.043 RESID 70 (E): N 119.969 119.969 119.826 0.143 RESID 70 (E): HA 4.366 4.366 4.567 -0.201 RESID 70 (E): C 176.404 176.404 176.011 0.393 RESID 70 (E): CA 56.249 56.249 55.044 1.204 RESID 70 (E): CB 31.382 31.382 30.827 0.555 RESID 70 (E): H 6.975 6.975 7.532 -0.557 RESID 71 (T): N 110.273 110.273 110.328 -0.055 RESID 71 (T): HA 4.282 4.282 4.988 -0.706 RESID 71 (T): C 174.855 174.855 176.290 -1.435 RESID 71 (T): CA 60.333 60.333 61.607 -1.274 RESID 71 (T): CB 71.349 71.349 70.738 0.611 RESID 71 (T): H 8.671 8.671 8.304 0.367 RESID 72 (H): N 119.968 119.968 121.823 -1.855 RESID 72 (H): HA 3.553 3.553 4.211 -0.658 RESID 72 (H): C 176.331 176.331 177.139 -0.808 RESID 72 (H): CA 60.813 60.813 60.635 0.178 RESID 72 (H): CB 28.810 28.810 29.944 -1.134 RESID 72 (H): H 8.816 8.816 9.037 -0.221 RESID 73 (Q): N 114.321 114.321 117.707 -3.386 RESID 73 (Q): HA 3.821 3.821 3.845 -0.024 RESID 73 (Q): C 179.103 179.103 178.125 0.978 RESID 73 (Q): CA 58.770 58.770 58.653 0.117 RESID 73 (Q): CB 27.836 27.836 27.634 0.202 RESID 73 (Q): H 8.626 8.626 8.450 0.176 RESID 74 (Q): N 120.108 120.108 119.473 0.635 RESID 74 (Q): HA 3.899 3.899 4.070 -0.171 RESID 74 (Q): C 179.352 179.352 179.235 0.117 RESID 74 (Q): CA 58.766 58.766 58.585 0.181 RESID 74 (Q): CB 28.701 28.701 28.456 0.246 RESID 74 (Q): H 7.695 7.695 7.665 0.030 RESID 75 (V): N 121.568 121.568 120.719 0.849 RESID 75 (V): HA 3.282 3.282 3.671 -0.389 RESID 75 (V): C 177.727 177.727 177.895 -0.168 RESID 75 (V): CA 67.876 67.876 66.394 1.482 RESID 75 (V): CB 30.827 30.827 31.427 -0.600 RESID 75 (V): H 8.219 8.219 7.933 0.286 RESID 76 (V): N 119.965 119.965 118.793 1.172 RESID 76 (V): HA 3.118 3.118 3.536 -0.418 RESID 76 (V): C 178.072 178.072 177.850 0.222 RESID 76 (V): CA 67.384 67.384 66.738 0.646 RESID 76 (V): CB 31.370 31.370 31.117 0.253 RESID 76 (V): H 8.412 8.412 7.529 0.883 RESID 77 (S): N 113.752 113.752 114.917 -1.165 RESID 77 (S): HA 3.993 3.993 4.054 -0.061 RESID 77 (S): C 177.038 177.038 176.802 0.236 RESID 77 (S): CA 62.262 62.262 61.458 0.805 RESID 77 (S): CB 62.275 62.275 62.812 -0.537 RESID 77 (S): H 8.079 8.079 8.343 -0.264 RESID 78 (R): N 120.883 120.883 120.383 0.500 RESID 78 (R): HA 3.965 3.965 4.041 -0.076 RESID 78 (R): C 179.352 179.352 179.472 -0.120 RESID 78 (R): CA 59.252 59.252 59.184 0.068 RESID 78 (R): CB 30.790 30.790 30.226 0.564 RESID 78 (R): H 7.671 7.671 7.595 0.076 RESID 79 (I): N 118.977 118.977 120.315 -1.338 RESID 79 (I): HA 3.470 3.470 3.776 -0.306 RESID 79 (I): C 178.670 178.670 177.544 1.126 RESID 79 (I): CA 65.299 65.299 65.037 0.262 RESID 79 (I): CB 37.464 37.464 37.566 -0.102 RESID 79 (I): H 7.947 7.947 7.488 0.459 RESID 80 (R): N 119.197 119.197 118.570 0.627 RESID 80 (R): HA 4.078 4.078 4.173 -0.095 RESID 80 (R): C 177.587 177.587 177.934 -0.347 RESID 80 (R): CA 59.267 59.267 58.932 0.334 RESID 80 (R): CB 29.871 29.871 29.884 -0.013 RESID 80 (R): H 8.626 8.626 7.917 0.709 RESID 81 (A): N 119.014 119.014 120.233 -1.219 RESID 81 (A): HA 4.065 4.065 4.208 -0.143 RESID 81 (A): C 177.945 177.945 177.130 0.815 RESID 81 (A): CA 53.214 53.214 52.154 1.060 RESID 81 (A): CB 18.517 18.517 18.852 -0.334 RESID 81 (A): H 7.569 7.569 7.403 0.166 RESID 82 (A): N 120.835 120.835 121.972 -1.137 RESID 82 (A): HA 4.273 4.273 4.308 -0.035 RESID 82 (A): C 177.427 177.427 178.069 -0.642 RESID 82 (A): CA 51.901 51.901 51.930 -0.029 RESID 82 (A): CB 18.111 18.111 19.274 -1.163 RESID 82 (A): H 7.115 7.115 7.315 -0.200 RESID 83 (L): N 121.263 121.263 121.281 -0.018 RESID 83 (L): HA 4.057 4.057 4.160 -0.103 RESID 83 (L): C 177.409 177.409 176.869 0.540 RESID 83 (L): CA 56.741 56.741 57.029 -0.288 RESID 83 (L): CB 40.740 40.740 41.985 -1.245 RESID 83 (L): H 8.294 8.294 8.848 -0.554 RESID 84 (N): N 115.770 115.770 115.976 -0.206 RESID 84 (N): HA 4.553 4.553 4.725 -0.172 RESID 84 (N): C 173.694 173.694 173.554 0.140 RESID 84 (N): CA 54.743 54.743 53.790 0.953 RESID 84 (N): CB 39.481 39.481 39.527 -0.046 RESID 84 (N): H 8.640 8.640 8.003 0.637 RESID 85 (A): N 124.521 124.521 122.518 2.003 RESID 85 (A): HA 5.087 5.087 5.620 -0.533 RESID 85 (A): C 175.479 175.479 176.407 -0.928 RESID 85 (A): CA 52.153 52.153 50.381 1.772 RESID 85 (A): CB 21.567 21.567 21.267 0.300 RESID 85 (A): H 7.873 7.873 7.844 0.029 RESID 86 (V): N 116.035 116.035 121.133 -5.098 RESID 86 (V): HA 4.598 4.598 4.392 0.206 RESID 86 (V): C 171.617 171.617 173.802 -2.185 RESID 86 (V): CA 60.246 60.246 59.693 0.553 RESID 86 (V): CB 34.936 34.936 35.727 -0.791 RESID 86 (V): H 8.375 8.375 8.358 0.017 RESID 87 (R): N 125.113 125.113 128.897 -3.784 RESID 87 (R): HA 5.124 5.124 5.039 0.085 RESID 87 (R): C 175.443 175.443 174.963 0.480 RESID 87 (R): CA 53.954 53.954 55.481 -1.528 RESID 87 (R): CB 31.368 31.368 30.314 1.054 RESID 87 (R): H 8.364 8.364 8.656 -0.292 RESID 88 (L): N 125.068 125.068 128.395 -3.327 RESID 88 (L): HA 5.019 5.019 5.104 -0.085 RESID 88 (L): C 173.992 173.992 175.044 -1.052 RESID 88 (L): CA 52.189 52.189 53.185 -0.996 RESID 88 (L): CB 43.415 43.415 44.040 -0.625 RESID 88 (L): H 9.182 9.182 9.074 0.108 RESID 89 (L): N 127.397 127.397 127.475 -0.078 RESID 89 (L): HA 5.227 5.227 4.739 0.488 RESID 89 (L): C 175.769 175.769 174.951 0.818 RESID 89 (L): CA 53.724 53.724 53.571 0.153 RESID 89 (L): CB 42.546 42.546 44.009 -1.463 RESID 89 (L): H 8.591 8.591 8.336 0.255 RESID 90 (V): N 120.166 120.166 122.679 -2.513 RESID 90 (V): HA 5.445 5.445 5.296 0.149 RESID 90 (V): C 174.200 174.200 173.592 0.608 RESID 90 (V): CA 58.126 58.126 59.384 -1.258 RESID 90 (V): CB 36.971 36.971 35.737 1.234 RESID 90 (V): H 9.062 9.062 7.915 1.147 RESID 91 (V): N 111.939 111.939 120.917 -8.978 RESID 91 (V): HA 4.794 4.794 4.502 0.292 RESID 91 (V): C 174.210 174.210 173.822 0.388 RESID 91 (V): CA 59.026 59.026 60.086 -1.060 RESID 91 (V): CB 35.509 35.509 36.067 -0.558 RESID 91 (V): H 8.121 8.121 8.202 -0.081 RESID 92 (D): N 126.604 126.604 129.083 -2.479 RESID 92 (D): HA 4.994 4.994 4.881 0.113 RESID 92 (D): CA 53.200 53.200 54.051 -0.851 RESID 92 (D): CB 39.975 39.975 40.906 -0.931 RESID 92 (D): H 7.857 7.857 8.653 -0.796 RESID 93 (P): HA 4.437 4.437 4.212 0.225 RESID 93 (P): C 179.468 179.468 177.893 1.575 RESID 93 (P): CA 66.369 66.369 65.314 1.056 RESID 93 (P): CB 32.372 32.372 31.885 0.487 RESID 94 (E): N 119.397 119.397 116.633 2.764 RESID 94 (E): HA 4.079 4.079 4.092 -0.013 RESID 94 (E): C 179.450 179.450 178.393 1.057 RESID 94 (E): CA 59.302 59.302 59.740 -0.438 RESID 94 (E): CB 28.833 28.833 28.051 0.782 RESID 94 (E): H 8.185 8.185 8.761 -0.576 RESID 95 (T): N 120.938 120.938 116.127 4.811 RESID 95 (T): HA 3.761 3.761 4.132 -0.371 RESID 95 (T): C 175.931 175.931 176.524 -0.593 RESID 95 (T): CA 65.877 65.877 66.414 -0.537 RESID 95 (T): CB 67.036 67.036 68.505 -1.469 RESID 95 (T): H 8.387 8.387 7.825 0.562 RESID 96 (D): N 120.544 120.544 122.074 -1.530 RESID 96 (D): HA 4.262 4.262 4.308 -0.046 RESID 96 (D): C 178.452 178.452 177.883 0.569 RESID 96 (D): CA 56.244 56.244 57.678 -1.434 RESID 96 (D): CB 41.033 41.033 40.738 0.295 RESID 96 (D): H 8.462 8.462 8.892 -0.430 RESID 97 (E): N 117.133 117.133 119.384 -2.251 RESID 97 (E): HA 3.894 3.894 3.927 -0.033 RESID 97 (E): C 178.833 178.833 178.587 0.246 RESID 97 (E): CA 59.252 59.252 59.498 -0.246 RESID 97 (E): CB 29.283 29.283 29.594 -0.311 RESID 97 (E): H 7.725 7.725 7.781 -0.056 RESID 98 (Q): N 118.645 118.645 119.412 -0.767 RESID 98 (Q): HA 4.017 4.017 4.120 -0.103 RESID 98 (Q): C 178.799 178.799 178.537 0.262 RESID 98 (Q): CA 58.287 58.287 58.750 -0.463 RESID 98 (Q): CB 27.844 27.844 28.850 -1.006 RESID 98 (Q): H 7.770 7.770 7.658 0.112 RESID 99 (L): N 119.110 119.110 119.893 -0.783 RESID 99 (L): HA 3.957 3.957 4.023 -0.066 RESID 99 (L): C 179.667 179.667 179.123 0.544 RESID 99 (L): CA 57.792 57.792 58.237 -0.445 RESID 99 (L): CB 39.926 39.926 41.440 -1.514 RESID 99 (L): H 8.608 8.608 7.881 0.727 RESID 100 (Q): N 118.449 118.449 117.537 0.912 RESID 100 (Q): HA 4.035 4.035 3.992 0.043 RESID 100 (Q): C 179.787 179.787 178.154 1.633 RESID 100 (Q): CA 58.304 58.304 58.865 -0.561 RESID 100 (Q): CB 27.761 27.761 28.247 -0.485 RESID 100 (Q): H 8.234 8.234 8.686 -0.452 RESID 101 (K): N 120.180 120.180 118.963 1.217 RESID 101 (K): HA 3.977 3.977 4.106 -0.129 RESID 101 (K): C 178.543 178.543 178.544 -0.001 RESID 101 (K): CA 58.785 58.785 58.101 0.684 RESID 101 (K): CB 31.883 31.883 31.692 0.191 RESID 101 (K): H 7.828 7.828 7.407 0.421 RESID 102 (L): N 117.630 117.630 118.122 -0.492 RESID 102 (L): HA 4.200 4.200 4.151 0.049 RESID 102 (L): C 177.569 177.569 178.557 -0.988 RESID 102 (L): CA 55.217 55.217 56.202 -0.985 RESID 102 (L): CB 43.026 43.026 42.247 0.779 RESID 102 (L): H 7.566 7.566 7.684 -0.118 RESID 103 (G): N 108.792 108.792 107.036 1.756 RESID 103 (G): C 174.645 174.645 174.028 0.617 RESID 103 (G): CA 45.653 45.653 46.142 -0.489 RESID 103 (G): H 7.876 7.876 8.303 -0.427 RESID 104 (V): N 120.385 120.385 118.984 1.401 RESID 104 (V): HA 3.886 3.886 4.271 -0.385 RESID 104 (V): C 175.370 175.370 174.629 0.741 RESID 104 (V): CA 61.915 61.915 60.641 1.274 RESID 104 (V): CB 32.873 32.873 32.495 0.378 RESID 104 (V): H 7.764 7.764 7.805 -0.041 RESID 105 (Q): N 124.948 124.948 122.100 2.848 RESID 105 (Q): HA 4.176 4.176 4.192 -0.016 RESID 105 (Q): CA 55.699 55.699 57.237 -1.538 RESID 105 (Q): CB 28.826 28.826 27.784 1.042 RESID 105 (Q): H 8.291 8.291 8.842 -0.551 RESID 106 (V): HA 3.509 3.509 3.789 -0.280 RESID 106 (V): CA 64.391 64.391 64.880 -0.490 RESID 106 (V): CB 30.336 30.336 31.402 -1.066 RESID 106 (V): H 8.579 8.579 8.209 0.370 RESID 108 (E): HA 3.638 3.638 4.371 -0.733 RESID 108 (E): CA 59.799 59.799 57.300 2.499 RESID 108 (E): CB 29.305 29.305 31.050 -1.745 RESID 108 (E): H 8.603 8.603 8.103 0.500 RESID 110 (L): HA 4.090 4.090 4.004 0.086 RESID 110 (L): C 177.927 177.927 179.194 -1.267 RESID 110 (L): CA 56.263 56.263 56.711 -0.448 RESID 110 (L): CB 41.992 41.992 40.921 1.071 RESID 111 (L): N 116.789 116.789 118.199 -1.410 RESID 111 (L): HA 4.130 4.130 4.092 0.038 RESID 111 (L): C 177.641 177.641 177.370 0.271 RESID 111 (L): CA 55.736 55.736 56.828 -1.092 RESID 111 (L): CB 41.020 41.020 42.224 -1.204 RESID 111 (L): H 7.857 7.857 8.106 -0.249 RESID 112 (R): N 119.089 119.089 117.231 1.858 RESID 112 (R): HA 4.211 4.211 4.510 -0.299 RESID 112 (R): C 176.289 176.289 174.657 1.632 RESID 112 (R): CA 55.717 55.717 53.707 2.010 RESID 112 (R): CB 30.340 30.340 28.462 1.878 RESID 112 (R): H 7.568 7.568 8.041 -0.473 RESID 113 (A): N 123.800 123.800 126.511 -2.711 RESID 113 (A): HA 4.187 4.187 4.387 -0.200 RESID 113 (A): C 177.826 177.826 177.769 0.057 RESID 113 (A): CA 52.678 52.678 51.674 1.004 RESID 113 (A): CB 18.661 18.661 19.075 -0.414 RESID 113 (A): H 7.999 7.999 8.302 -0.303 RESID 114 (Q): N 118.539 118.539 122.465 -3.926 RESID 114 (Q): HA 4.204 4.204 4.324 -0.120 RESID 114 (Q): C 175.858 175.858 175.037 0.821 RESID 114 (Q): CA 55.594 55.594 56.017 -0.423 RESID 114 (Q): CB 28.815 28.815 29.833 -1.018 RESID 114 (Q): H 8.175 8.175 8.575 -0.400 RESID 115 (E): N 121.621 121.621 119.638 1.983 RESID 115 (E): HA 4.179 4.179 4.524 -0.345 RESID 115 (E): C 175.680 175.680 175.586 0.094 RESID 115 (E): CA 55.746 55.746 56.102 -0.356 RESID 115 (E): CB 30.081 30.081 30.702 -0.621 RESID 115 (E): H 8.218 8.218 8.470 -0.252 RESID 116 (A): N 126.459 126.459 125.902 0.557 RESID 116 (A): HA 4.502 4.502 4.269 0.233 RESID 116 (A): CA 50.149 50.149 51.791 -1.642 RESID 116 (A): CB 17.669 17.669 18.120 -0.451 RESID 116 (A): H 8.315 8.315 8.657 -0.342 RESID 117 (P): HA 4.353 4.353 4.419 -0.066 RESID 117 (P): C 177.623 177.623 176.260 1.363 RESID 117 (P): CA 62.951 62.951 63.093 -0.142 RESID 117 (P): CB 31.804 31.804 30.305 1.499 RESID 118 (G): N 109.255 109.255 109.248 0.007 RESID 118 (G): C 173.915 173.915 174.126 -0.211 RESID 118 (G): CA 45.057 45.057 45.092 -0.035 RESID 118 (G): H 8.468 8.468 8.144 0.324 RESID 119 (Q): N 120.016 120.016 119.404 0.612 RESID 119 (Q): HA 4.264 4.264 4.884 -0.620 RESID 119 (Q): C 174.735 174.735 176.696 -1.961 RESID 119 (Q): CA 55.213 55.213 56.404 -1.191 RESID 119 (Q): CB 29.309 29.309 30.153 -0.844 RESID 119 (Q): H 8.132 8.132 8.597 -0.465 N HA C CA CB H RESID 6 (D): -2.626 -0.208 ----- 0.418 -2.292 0.035 RESID 7 (P): ----- -0.040 -0.315 0.738 -0.733 ----- RESID 8 (F): -0.800 0.136 0.209 -0.944 0.717 -0.350 RESID 9 (T): -4.929 -0.150 -1.188 0.483 -1.083 0.079 RESID 10 (M): -0.630 0.175 ----- -3.313 ----- -0.781 RESID 11 (L): ----- 0.129 ----- 0.426 3.785 ----- RESID 12 (P): ----- 0.195 -3.008 -0.404 -0.697 ----- RESID 13 (R): -1.572 -0.178 -1.119 -0.390 0.816 0.416 RESID 14 (L): 0.274 0.380 -0.165 -1.711 -0.506 0.156 RESID 15 (C): -0.683 -0.122 -0.094 0.449 0.084 0.896 RESID 16 (C): 0.609 -0.875 -1.667 2.320 -0.631 0.266 RESID 17 (L): -1.675 0.010 -0.389 1.100 0.441 0.136 RESID 18 (E): -0.196 0.192 -0.998 -0.977 0.260 -0.429 RESID 19 (K): -1.391 -0.991 0.110 2.621 0.355 -0.171 RESID 20 (G): -2.894 ----- ----- -0.148 ----- -1.872 RESID 21 (P): ----- -0.036 0.645 -0.520 -0.367 ----- RESID 22 (N): -1.919 0.208 0.483 -1.602 -0.435 0.493 RESID 23 (G): -0.866 ----- 1.999 -0.143 ----- 0.027 RESID 24 (Y): 5.828 -0.644 0.760 3.627 -1.310 3.263 RESID 25 (G): 3.749 ----- 0.234 1.000 ----- 1.909 RESID 26 (F): -2.697 -0.164 -2.585 0.071 -0.359 0.494 RESID 27 (H): -0.381 1.048 0.270 -0.425 -0.124 -0.236 RESID 28 (L): 0.630 0.209 0.152 -0.848 3.002 0.448 RESID 29 (H): 2.989 0.883 -1.148 0.097 -1.045 0.813 RESID 30 (G): 3.746 ----- -1.022 0.202 ----- -0.067 RESID 31 (E): -4.238 -0.244 -1.226 -1.084 0.762 0.837 RESID 32 (K): 3.909 0.063 0.879 0.269 0.620 -0.654 RESID 33 (G): 7.649 ----- -0.849 -0.218 ----- 0.400 RESID 34 (K): -0.157 -0.514 0.807 -1.372 -0.092 -0.103 RESID 35 (L): 2.370 -0.326 0.068 0.385 -0.157 0.681 RESID 36 (G): -0.824 ----- -1.072 0.295 ----- 0.282 RESID 37 (Q): -2.215 -0.145 -0.347 -0.795 0.024 0.776 RESID 38 (Y): -4.983 0.046 0.590 -0.878 0.111 -0.418 RESID 39 (I): -1.463 -0.209 -0.522 -2.241 -2.046 0.251 RESID 40 (R): 1.133 -0.087 -0.447 -1.264 -0.107 0.043 RESID 41 (L): -2.435 -0.281 -0.365 0.082 -0.624 -0.434 RESID 42 (V): 2.863 -0.415 0.304 1.125 -0.871 0.471 RESID 43 (E): 0.022 -0.323 ----- 0.832 -3.832 -0.065 RESID 44 (P): ----- 0.195 1.491 -1.056 -0.346 ----- RESID 45 (G): 5.875 ----- -0.110 0.989 ----- 1.419 RESID 46 (S): -1.898 -0.335 ----- 1.420 -0.993 0.032 RESID 47 (P): ----- -0.125 2.679 1.336 1.088 ----- RESID 48 (A): -4.841 -0.143 -1.968 -0.279 1.610 0.551 RESID 49 (E): 3.192 -0.423 2.514 0.530 0.877 0.251 RESID 50 (K): 1.843 -0.134 -0.366 0.363 -0.373 0.720 RESID 51 (A): -1.363 0.164 0.315 -1.261 1.149 0.143 RESID 52 (G): -1.282 ----- 1.413 0.521 ----- -0.022 RESID 53 (L): -0.470 -0.303 0.074 -0.599 0.575 -0.122 RESID 54 (L): -2.557 -0.173 0.249 0.004 0.257 -0.758 RESID 55 (A): -2.945 -0.464 1.799 0.060 -0.014 -0.055 RESID 56 (G): 0.121 ----- 0.626 -0.575 ----- 1.026 RESID 57 (D): 2.175 -0.092 -0.119 2.028 -0.287 -0.011 RESID 58 (R): 2.780 -0.695 0.278 0.153 -0.485 0.151 RESID 59 (L): -1.496 -0.160 -0.483 0.266 1.918 -0.378 RESID 60 (V): -1.285 0.086 ----- -1.328 0.494 -0.248 RESID 61 (E): -3.576 0.165 0.728 -0.582 0.385 -0.269 RESID 62 (V): -2.451 -0.322 -0.158 -0.000 0.581 -0.188 RESID 63 (N): 1.504 -0.041 0.149 -1.006 -1.372 0.387 RESID 64 (G): -0.215 ----- -0.190 0.098 ----- 0.726 RESID 65 (E): -2.658 0.118 -0.153 -1.295 -0.402 -0.084 RESID 66 (N): 1.463 -0.005 0.122 1.114 0.521 0.163 RESID 67 (V): -1.970 0.029 0.669 -2.132 -0.907 -0.592 RESID 68 (E): 0.587 -0.244 0.552 0.629 1.459 0.720 RESID 69 (K): -1.607 0.006 0.553 -0.014 -0.803 1.043 RESID 70 (E): 0.143 -0.201 0.393 1.204 0.555 -0.557 RESID 71 (T): -0.055 -0.706 -1.435 -1.274 0.611 0.367 RESID 72 (H): -1.855 -0.658 -0.808 0.178 -1.134 -0.221 RESID 73 (Q): -3.386 -0.024 0.978 0.117 0.202 0.176 RESID 74 (Q): 0.635 -0.171 0.117 0.181 0.246 0.030 RESID 75 (V): 0.849 -0.389 -0.168 1.482 -0.600 0.286 RESID 76 (V): 1.172 -0.418 0.222 0.646 0.253 0.883 RESID 77 (S): -1.165 -0.061 0.236 0.805 -0.537 -0.264 RESID 78 (R): 0.500 -0.076 -0.120 0.068 0.564 0.076 RESID 79 (I): -1.338 -0.306 1.126 0.262 -0.102 0.459 RESID 80 (R): 0.627 -0.095 -0.347 0.334 -0.013 0.709 RESID 81 (A): -1.219 -0.143 0.815 1.060 -0.334 0.166 RESID 82 (A): -1.137 -0.035 -0.642 -0.029 -1.163 -0.200 RESID 83 (L): -0.018 -0.103 0.540 -0.288 -1.245 -0.554 RESID 84 (N): -0.206 -0.172 0.140 0.953 -0.046 0.637 RESID 85 (A): 2.003 -0.533 -0.928 1.772 0.300 0.029 RESID 86 (V): -5.098 0.206 -2.185 0.553 -0.791 0.017 RESID 87 (R): -3.784 0.085 0.480 -1.528 1.054 -0.292 RESID 88 (L): -3.327 -0.085 -1.052 -0.996 -0.625 0.108 RESID 89 (L): -0.078 0.488 0.818 0.153 -1.463 0.255 RESID 90 (V): -2.513 0.149 0.608 -1.258 1.234 1.147 RESID 91 (V): -8.978 0.292 0.388 -1.060 -0.558 -0.081 RESID 92 (D): -2.479 0.113 ----- -0.851 -0.931 -0.796 RESID 93 (P): ----- 0.225 1.575 1.056 0.487 ----- RESID 94 (E): 2.764 -0.013 1.057 -0.438 0.782 -0.576 RESID 95 (T): 4.811 -0.371 -0.593 -0.537 -1.469 0.562 RESID 96 (D): -1.530 -0.046 0.569 -1.434 0.295 -0.430 RESID 97 (E): -2.251 -0.033 0.246 -0.246 -0.311 -0.056 RESID 98 (Q): -0.767 -0.103 0.262 -0.463 -1.006 0.112 RESID 99 (L): -0.783 -0.066 0.544 -0.445 -1.514 0.727 RESID 100 (Q): 0.912 0.043 1.633 -0.561 -0.485 -0.452 RESID 101 (K): 1.217 -0.129 -0.001 0.684 0.191 0.421 RESID 102 (L): -0.492 0.049 -0.988 -0.985 0.779 -0.118 RESID 103 (G): 1.756 ----- 0.617 -0.489 ----- -0.427 RESID 104 (V): 1.401 -0.385 0.741 1.274 0.378 -0.041 RESID 105 (Q): 2.848 -0.016 ----- -1.538 1.042 -0.551 RESID 106 (V): ----- -0.280 ----- -0.490 -1.066 0.370 RESID 108 (E): ----- -0.733 ----- 2.499 -1.745 0.500 RESID 110 (L): ----- 0.086 -1.267 -0.448 1.071 ----- RESID 111 (L): -1.410 0.038 0.271 -1.092 -1.204 -0.249 RESID 112 (R): 1.858 -0.299 1.632 2.010 1.878 -0.473 RESID 113 (A): -2.711 -0.200 0.057 1.004 -0.414 -0.303 RESID 114 (Q): -3.926 -0.120 0.821 -0.423 -1.018 -0.400 RESID 115 (E): 1.983 -0.345 0.094 -0.356 -0.621 -0.252 RESID 116 (A): 0.557 0.233 ----- -1.642 -0.451 -0.342 RESID 117 (P): ----- -0.066 1.363 -0.142 1.499 ----- RESID 118 (G): 0.007 ----- -0.211 -0.035 ----- 0.324 RESID 119 (Q): 0.612 -0.620 -1.961 -1.191 -0.844 -0.465 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 102 Average Difference: 0.421 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 125 Average Difference: 0.077 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 101 Average Difference: -0.062 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 113 Average Difference: 0.052 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 100 Average Difference: 0.094 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 104 Average Difference: -0.124 +/- 0.617 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 118.175 1.426 RESID 5 (I): HA 4.101 4.101 3.912 0.189 RESID 5 (I): C 175.692 175.692 174.060 1.632 RESID 5 (I): CA 60.746 60.746 61.058 -0.312 RESID 5 (I): CB 38.717 38.717 38.509 0.208 RESID 5 (I): H 8.390 8.390 7.962 0.428 RESID 6 (D): N 126.481 126.481 122.613 3.868 RESID 6 (D): HA 4.713 4.713 4.961 -0.248 RESID 6 (D): CA 52.304 52.304 53.040 -0.736 RESID 6 (D): CB 40.580 40.580 42.028 -1.448 RESID 6 (D): H 8.415 8.415 8.332 0.083 RESID 7 (P): HA 4.194 4.194 4.511 -0.317 RESID 7 (P): C 176.460 176.460 175.939 0.521 RESID 7 (P): CA 63.261 63.261 63.051 0.210 RESID 7 (P): CB 31.612 31.612 31.666 -0.054 RESID 8 (F): N 117.739 117.739 116.372 1.367 RESID 8 (F): HA 4.587 4.587 4.116 0.471 RESID 8 (F): C 175.623 175.623 174.118 1.505 RESID 8 (F): CA 57.296 57.296 58.463 -1.167 RESID 8 (F): CB 38.487 38.487 37.795 0.692 RESID 8 (F): H 8.019 8.019 7.907 0.112 RESID 9 (T): N 112.187 112.187 114.565 -2.378 RESID 9 (T): HA 4.394 4.394 4.450 -0.056 RESID 9 (T): C 173.216 173.216 173.468 -0.252 RESID 9 (T): CA 60.973 60.973 62.264 -1.291 RESID 9 (T): CB 69.430 69.430 69.055 0.375 RESID 9 (T): H 7.963 7.963 8.041 -0.078 RESID 10 (M): N 121.050 121.050 124.994 -3.944 RESID 10 (M): HA 4.353 4.353 4.578 -0.225 RESID 10 (M): CA 52.458 52.458 55.660 -3.202 RESID 10 (M): H 7.656 7.656 8.042 -0.386 RESID 11 (L): HA 4.733 4.733 4.184 0.549 RESID 11 (L): CA 52.556 52.556 54.771 -2.215 RESID 11 (L): CB 44.033 44.033 39.797 4.237 RESID 12 (P): HA 4.651 4.651 4.494 0.157 RESID 12 (P): C 173.267 173.267 176.039 -2.772 RESID 12 (P): CA 62.345 62.345 62.608 -0.263 RESID 12 (P): CB 31.887 31.887 32.423 -0.536 RESID 13 (R): N 117.934 117.934 121.836 -3.902 RESID 13 (R): HA 4.459 4.459 4.546 -0.087 RESID 13 (R): C 173.541 173.541 174.826 -1.285 RESID 13 (R): CA 54.258 54.258 54.317 -0.059 RESID 13 (R): CB 32.391 32.391 30.533 1.858 RESID 13 (R): H 8.537 8.537 8.288 0.249 RESID 14 (L): N 124.983 124.983 126.667 -1.684 RESID 14 (L): HA 4.821 4.821 4.593 0.228 RESID 14 (L): C 176.077 176.077 176.062 0.015 RESID 14 (L): CA 53.090 53.090 54.701 -1.611 RESID 14 (L): CB 42.526 42.526 42.906 -0.380 RESID 14 (L): H 8.613 8.613 8.602 0.011 RESID 15 (C): N 127.290 127.290 127.030 0.260 RESID 15 (C): HA 4.615 4.615 4.741 -0.126 RESID 15 (C): C 173.593 173.593 174.153 -0.560 RESID 15 (C): CA 57.788 57.788 57.898 -0.110 RESID 15 (C): CB 29.344 29.344 28.995 0.349 RESID 15 (C): H 9.221 9.221 9.172 0.049 RESID 16 (C): N 125.599 125.599 124.972 0.627 RESID 16 (C): HA 4.658 4.658 5.345 -0.687 RESID 16 (C): C 172.669 172.669 174.131 -1.462 RESID 16 (C): CA 58.083 58.083 57.027 1.056 RESID 16 (C): CB 26.793 26.793 27.236 -0.443 RESID 16 (C): H 9.244 9.244 8.874 0.370 RESID 17 (L): N 125.275 125.275 127.116 -1.841 RESID 17 (L): HA 4.617 4.617 4.655 -0.038 RESID 17 (L): C 176.005 176.005 176.190 -0.185 RESID 17 (L): CA 55.286 55.286 53.733 1.553 RESID 17 (L): CB 44.001 44.001 43.926 0.075 RESID 17 (L): H 8.764 8.764 8.787 -0.023 RESID 18 (E): N 121.631 121.631 122.172 -0.541 RESID 18 (E): HA 4.803 4.803 4.938 -0.135 RESID 18 (E): C 175.370 175.370 176.184 -0.814 RESID 18 (E): CA 54.904 54.904 55.404 -0.500 RESID 18 (E): CB 31.355 31.355 31.261 0.094 RESID 18 (E): H 8.258 8.258 8.695 -0.437 RESID 19 (K): N 125.465 125.465 127.924 -2.459 RESID 19 (K): HA 3.084 3.084 3.946 -0.862 RESID 19 (K): C 176.678 176.678 176.461 0.217 RESID 19 (K): CA 58.801 58.801 55.889 2.912 RESID 19 (K): CB 32.349 32.349 31.746 0.603 RESID 19 (K): H 8.251 8.251 8.771 -0.520 RESID 20 (G): N 113.155 113.155 116.303 -3.148 RESID 20 (G): CA 44.092 44.092 45.056 -0.964 RESID 20 (G): H 7.052 7.052 8.626 -1.574 RESID 21 (P): HA 4.239 4.239 4.320 -0.081 RESID 21 (P): C 177.124 177.124 176.866 0.258 RESID 21 (P): CA 64.310 64.310 64.462 -0.152 RESID 21 (P): CB 31.468 31.468 31.747 -0.279 RESID 22 (N): N 115.282 115.282 115.452 -0.170 RESID 22 (N): HA 4.989 4.989 4.651 0.338 RESID 22 (N): C 174.953 174.953 174.051 0.902 RESID 22 (N): CA 51.127 51.127 52.735 -1.608 RESID 22 (N): CB 38.526 38.526 40.814 -2.288 RESID 22 (N): H 8.482 8.482 8.218 0.264 RESID 23 (G): N 107.435 107.435 108.370 -0.935 RESID 23 (G): C 174.591 174.591 171.808 2.783 RESID 23 (G): CA 44.540 44.540 45.600 -1.060 RESID 23 (G): H 7.516 7.516 7.633 -0.117 RESID 24 (Y): N 127.462 127.462 119.885 7.577 RESID 24 (Y): HA 4.442 4.442 5.105 -0.663 RESID 24 (Y): C 176.712 176.712 175.417 1.295 RESID 24 (Y): CA 60.976 60.976 57.479 3.497 RESID 24 (Y): CB 39.912 39.912 41.516 -1.604 RESID 24 (Y): H 11.731 11.731 8.307 3.424 RESID 25 (G): N 109.114 109.114 105.561 3.553 RESID 25 (G): C 173.539 173.539 172.667 0.872 RESID 25 (G): CA 46.093 46.093 45.387 0.706 RESID 25 (G): H 10.256 10.256 8.041 2.215 RESID 26 (F): N 113.233 113.233 115.331 -2.098 RESID 26 (F): HA 5.691 5.691 5.661 0.030 RESID 26 (F): C 171.291 171.291 173.765 -2.474 RESID 26 (F): CA 54.734 54.734 54.689 0.045 RESID 26 (F): CB 41.542 41.542 41.706 -0.165 RESID 26 (F): H 7.910 7.910 7.249 0.661 RESID 27 (H): N 119.266 119.266 119.807 -0.541 RESID 27 (H): HA 5.985 5.985 4.954 1.031 RESID 27 (H): C 174.083 174.083 173.562 0.521 RESID 27 (H): CA 54.753 54.753 55.466 -0.713 RESID 27 (H): CB 31.881 31.881 31.876 0.005 RESID 27 (H): H 8.706 8.706 9.077 -0.371 RESID 28 (L): N 128.190 128.190 127.873 0.317 RESID 28 (L): HA 5.206 5.206 5.384 -0.178 RESID 28 (L): C 175.334 175.334 175.258 0.076 RESID 28 (L): CA 53.171 53.171 53.095 0.076 RESID 28 (L): CB 46.017 46.017 44.723 1.294 RESID 28 (L): H 9.327 9.327 8.942 0.385 RESID 29 (H): N 127.677 127.677 121.199 6.478 RESID 29 (H): HA 5.853 5.853 5.002 0.851 RESID 29 (H): C 172.923 172.923 173.809 -0.886 RESID 29 (H): CA 54.771 54.771 53.242 1.529 RESID 29 (H): CB 33.458 33.458 32.478 0.980 RESID 29 (H): H 10.290 10.290 8.525 1.765 RESID 30 (G): N 113.160 113.160 109.306 3.854 RESID 30 (G): C 171.943 171.943 172.804 -0.861 RESID 30 (G): CA 44.571 44.571 44.626 -0.055 RESID 30 (G): H 8.139 8.139 7.930 0.209 RESID 31 (E): N 120.770 120.770 125.444 -4.674 RESID 31 (E): HA 4.439 4.439 4.593 -0.154 RESID 31 (E): C 175.805 175.805 176.646 -0.841 RESID 31 (E): CA 54.473 54.473 54.659 -0.186 RESID 31 (E): CB 32.363 32.363 32.581 -0.218 RESID 31 (E): H 9.123 9.123 8.214 0.909 RESID 32 (K): N 124.597 124.597 119.775 4.822 RESID 32 (K): HA 4.025 4.025 4.025 0.000 RESID 32 (K): C 177.819 177.819 175.775 2.044 RESID 32 (K): CA 58.269 58.269 57.114 1.155 RESID 32 (K): CB 31.874 31.874 31.544 0.330 RESID 32 (K): H 8.534 8.534 8.664 -0.130 RESID 33 (G): N 112.481 112.481 107.076 5.405 RESID 33 (G): C 173.451 173.451 173.659 -0.208 RESID 33 (G): CA 45.072 45.072 45.538 -0.466 RESID 33 (G): H 8.855 8.855 7.810 1.045 RESID 34 (K): N 119.731 119.731 120.182 -0.451 RESID 34 (K): HA 4.642 4.642 4.564 0.078 RESID 34 (K): C 176.186 176.186 176.018 0.168 RESID 34 (K): CA 54.265 54.265 56.102 -1.837 RESID 34 (K): CB 34.866 34.866 33.509 1.357 RESID 34 (K): H 7.743 7.743 7.956 -0.213 RESID 35 (L): N 125.255 125.255 121.231 4.024 RESID 35 (L): HA 4.389 4.389 4.147 0.242 RESID 35 (L): C 177.491 177.491 177.228 0.263 RESID 35 (L): CA 55.200 55.200 55.338 -0.138 RESID 35 (L): CB 42.022 42.022 42.049 -0.027 RESID 35 (L): H 8.756 8.756 7.896 0.860 RESID 36 (G): N 112.190 112.190 111.740 0.450 RESID 36 (G): C 172.397 172.397 172.658 -0.261 RESID 36 (G): CA 44.812 44.812 45.121 -0.309 RESID 36 (G): H 8.558 8.558 8.110 0.448 RESID 37 (Q): N 120.566 120.566 119.412 1.154 RESID 37 (Q): HA 4.956 4.956 4.629 0.327 RESID 37 (Q): C 174.373 174.373 174.334 0.039 RESID 37 (Q): CA 53.004 53.004 54.828 -1.824 RESID 37 (Q): CB 29.827 29.827 29.285 0.542 RESID 37 (Q): H 8.523 8.523 7.638 0.885 RESID 38 (Y): N 119.458 119.458 122.453 -2.995 RESID 38 (Y): HA 5.312 5.312 5.286 0.026 RESID 38 (Y): C 175.697 175.697 174.533 1.164 RESID 38 (Y): CA 55.754 55.754 56.252 -0.498 RESID 38 (Y): CB 42.509 42.509 42.531 -0.022 RESID 38 (Y): H 9.178 9.178 8.042 1.136 RESID 39 (I): N 121.489 121.489 123.579 -2.090 RESID 39 (I): HA 4.543 4.543 4.627 -0.084 RESID 39 (I): C 175.660 175.660 176.102 -0.442 RESID 39 (I): CA 58.638 58.638 60.906 -2.268 RESID 39 (I): CB 34.914 34.914 36.340 -1.426 RESID 39 (I): H 9.377 9.377 8.643 0.734 RESID 40 (R): N 129.668 129.668 127.656 2.012 RESID 40 (R): HA 4.315 4.315 4.531 -0.216 RESID 40 (R): C 175.098 175.098 175.923 -0.825 RESID 40 (R): CA 56.915 56.915 56.959 -0.044 RESID 40 (R): CB 31.459 31.459 31.916 -0.457 RESID 40 (R): H 9.198 9.198 9.192 0.006 RESID 41 (L): N 116.188 116.188 120.454 -4.266 RESID 41 (L): HA 4.361 4.361 4.715 -0.354 RESID 41 (L): C 174.101 174.101 174.496 -0.395 RESID 41 (L): CA 54.728 54.728 54.582 0.146 RESID 41 (L): CB 45.040 45.040 45.151 -0.111 RESID 41 (L): H 7.256 7.256 7.649 -0.393 RESID 42 (V): N 126.199 126.199 124.104 2.095 RESID 42 (V): HA 4.285 4.285 4.442 -0.157 RESID 42 (V): C 175.715 175.715 175.449 0.266 RESID 42 (V): CA 61.802 61.802 60.850 0.952 RESID 42 (V): CB 32.891 32.891 33.835 -0.944 RESID 42 (V): H 8.833 8.833 8.447 0.386 RESID 43 (E): N 128.308 128.308 128.818 -0.510 RESID 43 (E): HA 4.284 4.284 4.880 -0.596 RESID 43 (E): CA 54.706 54.706 52.941 1.765 RESID 43 (E): CB 27.816 27.816 31.558 -3.743 RESID 43 (E): H 9.018 9.018 8.802 0.216 RESID 44 (P): HA 4.528 4.528 4.360 0.168 RESID 44 (P): C 178.398 178.398 176.977 1.421 RESID 44 (P): CA 63.266 63.266 63.849 -0.583 RESID 44 (P): CB 31.431 31.431 32.045 -0.614 RESID 45 (G): N 113.447 113.447 106.776 6.671 RESID 45 (G): C 173.648 173.648 174.068 -0.420 RESID 45 (G): CA 45.561 45.561 44.420 1.141 RESID 45 (G): H 9.467 9.467 7.843 1.624 RESID 46 (S): N 114.357 114.357 116.658 -2.301 RESID 46 (S): HA 4.713 4.713 4.934 -0.221 RESID 46 (S): CA 57.146 57.146 55.958 1.188 RESID 46 (S): CB 64.398 64.398 64.382 0.016 RESID 46 (S): H 7.522 7.522 7.495 0.027 RESID 47 (P): HA 4.340 4.340 4.639 -0.299 RESID 47 (P): C 180.066 180.066 177.134 2.932 RESID 47 (P): CA 65.846 65.846 64.182 1.664 RESID 47 (P): CB 32.881 32.881 31.903 0.978 RESID 48 (A): N 117.519 117.519 121.445 -3.926 RESID 48 (A): HA 3.814 3.814 4.046 -0.232 RESID 48 (A): C 177.106 177.106 179.275 -2.169 RESID 48 (A): CA 55.153 55.153 55.318 -0.165 RESID 48 (A): CB 20.146 20.146 18.526 1.620 RESID 48 (A): H 8.291 8.291 7.688 0.603 RESID 49 (E): N 120.456 120.456 116.451 4.005 RESID 49 (E): HA 3.869 3.869 4.273 -0.404 RESID 49 (E): C 181.226 181.226 178.522 2.704 RESID 49 (E): CA 59.224 59.224 58.345 0.879 RESID 49 (E): CB 29.760 29.760 28.619 1.141 RESID 49 (E): H 8.094 8.094 8.307 -0.213 RESID 50 (K): N 121.041 121.041 119.343 1.698 RESID 50 (K): HA 3.967 3.967 4.094 -0.127 RESID 50 (K): C 177.623 177.623 177.776 -0.153 RESID 50 (K): CA 58.783 58.783 58.458 0.325 RESID 50 (K): CB 31.847 31.847 32.006 -0.159 RESID 50 (K): H 8.357 8.357 8.121 0.236 RESID 51 (A): N 117.268 117.268 118.546 -1.278 RESID 51 (A): HA 4.337 4.337 4.193 0.144 RESID 51 (A): C 177.655 177.655 177.040 0.615 RESID 51 (A): CA 52.161 52.161 53.244 -1.083 RESID 51 (A): CB 20.729 20.729 19.442 1.287 RESID 51 (A): H 7.724 7.724 7.635 0.089 RESID 52 (G): N 103.239 103.239 104.132 -0.893 RESID 52 (G): C 174.931 174.931 174.431 0.500 RESID 52 (G): CA 45.068 45.068 44.694 0.374 RESID 52 (G): H 7.552 7.552 7.281 0.271 RESID 53 (L): N 120.997 120.997 122.681 -1.684 RESID 53 (L): HA 3.876 3.876 4.157 -0.281 RESID 53 (L): C 174.899 174.899 175.195 -0.296 RESID 53 (L): CA 55.206 55.206 55.906 -0.700 RESID 53 (L): CB 43.550 43.550 42.511 1.039 RESID 53 (L): H 7.403 7.403 7.434 -0.031 RESID 54 (L): N 122.996 122.996 126.548 -3.552 RESID 54 (L): HA 4.542 4.542 4.654 -0.112 RESID 54 (L): C 176.168 176.168 176.042 0.126 RESID 54 (L): CA 52.995 52.995 52.581 0.414 RESID 54 (L): CB 45.607 45.607 44.915 0.692 RESID 54 (L): H 8.535 8.535 8.850 -0.315 RESID 55 (A): N 122.344 122.344 123.522 -1.178 RESID 55 (A): HA 3.805 3.805 4.295 -0.490 RESID 55 (A): C 179.341 179.341 177.436 1.905 RESID 55 (A): CA 53.015 53.015 53.140 -0.125 RESID 55 (A): CB 17.146 17.146 17.532 -0.386 RESID 55 (A): H 8.555 8.555 8.619 -0.064 RESID 56 (G): N 112.777 112.777 112.817 -0.040 RESID 56 (G): C 174.482 174.482 174.264 0.218 RESID 56 (G): CA 44.184 44.184 44.907 -0.723 RESID 56 (G): H 9.495 9.495 8.325 1.170 RESID 57 (D): N 122.340 122.340 123.352 -1.012 RESID 57 (D): HA 4.575 4.575 4.759 -0.184 RESID 57 (D): C 174.582 174.582 175.404 -0.822 RESID 57 (D): CA 55.324 55.324 56.096 -0.772 RESID 57 (D): CB 41.985 41.985 41.627 0.358 RESID 57 (D): H 7.976 7.976 7.837 0.139 RESID 58 (R): N 121.851 121.851 120.303 1.548 RESID 58 (R): HA 4.275 4.275 4.922 -0.647 RESID 58 (R): C 175.555 175.555 175.602 -0.047 RESID 58 (R): CA 54.714 54.714 54.282 0.432 RESID 58 (R): CB 32.425 32.425 32.449 -0.024 RESID 58 (R): H 8.610 8.610 8.828 -0.218 RESID 59 (L): N 126.363 126.363 125.388 0.975 RESID 59 (L): HA 4.106 4.106 4.224 -0.118 RESID 59 (L): C 174.627 174.627 176.565 -1.938 RESID 59 (L): CA 55.236 55.236 55.193 0.043 RESID 59 (L): CB 43.028 43.028 40.507 2.521 RESID 59 (L): H 8.143 8.143 8.219 -0.076 RESID 60 (V): N 124.045 124.045 124.525 -0.480 RESID 60 (V): HA 3.983 3.983 3.918 0.065 RESID 60 (V): CA 63.831 63.831 65.491 -1.660 RESID 60 (V): CB 33.328 33.328 32.705 0.623 RESID 60 (V): H 8.830 8.830 9.075 -0.245 RESID 61 (E): N 112.667 112.667 116.258 -3.591 RESID 61 (E): HA 5.247 5.247 5.092 0.155 RESID 61 (E): C 175.760 175.760 175.121 0.639 RESID 61 (E): CA 54.229 54.229 54.161 0.068 RESID 61 (E): CB 34.470 34.470 33.163 1.308 RESID 61 (E): H 7.392 7.392 7.619 -0.227 RESID 62 (V): N 118.225 118.225 119.302 -1.077 RESID 62 (V): HA 4.371 4.371 4.533 -0.162 RESID 62 (V): C 175.624 175.624 175.606 0.018 RESID 62 (V): CA 60.751 60.751 61.205 -0.454 RESID 62 (V): CB 33.419 33.419 33.859 -0.440 RESID 62 (V): H 8.380 8.380 8.590 -0.210 RESID 63 (N): N 129.457 129.457 127.040 2.417 RESID 63 (N): HA 4.239 4.239 4.264 -0.025 RESID 63 (N): C 175.094 175.094 174.965 0.129 RESID 63 (N): CA 53.686 53.686 54.662 -0.976 RESID 63 (N): CB 36.478 36.478 37.174 -0.696 RESID 63 (N): H 9.930 9.930 9.378 0.552 RESID 64 (G): N 103.246 103.246 105.906 -2.660 RESID 64 (G): C 173.319 173.319 173.322 -0.003 RESID 64 (G): CA 45.111 45.111 45.085 0.026 RESID 64 (G): H 9.290 9.290 9.297 -0.007 RESID 65 (E): N 119.126 119.126 122.526 -3.400 RESID 65 (E): HA 4.544 4.544 4.511 0.033 RESID 65 (E): C 175.098 175.098 175.080 0.018 RESID 65 (E): CA 53.736 53.736 54.357 -0.621 RESID 65 (E): CB 30.595 30.595 31.275 -0.680 RESID 65 (E): H 7.565 7.565 7.786 -0.221 RESID 66 (N): N 123.554 123.554 122.812 0.742 RESID 66 (N): HA 4.731 4.731 4.672 0.059 RESID 66 (N): C 176.386 176.386 175.950 0.436 RESID 66 (N): CA 55.267 55.267 53.781 1.486 RESID 66 (N): CB 39.512 39.512 38.768 0.744 RESID 66 (N): H 8.960 8.960 8.872 0.088 RESID 67 (V): N 117.681 117.681 120.114 -2.433 RESID 67 (V): HA 4.567 4.567 4.490 0.077 RESID 67 (V): C 177.518 177.518 176.807 0.711 RESID 67 (V): CA 59.860 59.860 61.651 -1.791 RESID 67 (V): CB 31.309 31.309 32.278 -0.969 RESID 67 (V): H 8.240 8.240 8.669 -0.429 RESID 68 (E): N 122.692 122.692 120.070 2.622 RESID 68 (E): HA 3.924 3.924 4.274 -0.350 RESID 68 (E): C 177.582 177.582 176.110 1.472 RESID 68 (E): CA 60.042 60.042 58.005 2.037 RESID 68 (E): CB 30.867 30.867 29.099 1.768 RESID 68 (E): H 8.579 8.579 7.857 0.722 RESID 69 (K): N 114.612 114.612 116.054 -1.442 RESID 69 (K): HA 4.518 4.518 4.585 -0.067 RESID 69 (K): C 176.553 176.553 176.078 0.475 RESID 69 (K): CA 54.763 54.763 54.831 -0.068 RESID 69 (K): CB 31.805 31.805 32.273 -0.468 RESID 69 (K): H 8.743 8.743 8.140 0.603 RESID 70 (E): N 119.969 119.969 120.027 -0.058 RESID 70 (E): HA 4.366 4.366 4.339 0.027 RESID 70 (E): C 176.404 176.404 175.987 0.417 RESID 70 (E): CA 56.249 56.249 56.196 0.053 RESID 70 (E): CB 31.382 31.382 30.289 1.093 RESID 70 (E): H 6.975 6.975 7.525 -0.550 RESID 71 (T): N 110.273 110.273 107.241 3.032 RESID 71 (T): HA 4.282 4.282 4.575 -0.293 RESID 71 (T): C 174.855 174.855 175.406 -0.551 RESID 71 (T): CA 60.333 60.333 60.422 -0.089 RESID 71 (T): CB 71.349 71.349 70.803 0.546 RESID 71 (T): H 8.671 8.671 7.950 0.721 RESID 72 (H): N 119.968 119.968 121.634 -1.666 RESID 72 (H): HA 3.553 3.553 4.148 -0.595 RESID 72 (H): C 176.331 176.331 177.157 -0.826 RESID 72 (H): CA 60.813 60.813 61.009 -0.196 RESID 72 (H): CB 28.810 28.810 30.049 -1.238 RESID 72 (H): H 8.816 8.816 9.029 -0.213 RESID 73 (Q): N 114.321 114.321 118.160 -3.839 RESID 73 (Q): HA 3.821 3.821 3.834 -0.013 RESID 73 (Q): C 179.103 179.103 178.184 0.919 RESID 73 (Q): CA 58.770 58.770 59.088 -0.318 RESID 73 (Q): CB 27.836 27.836 28.372 -0.536 RESID 73 (Q): H 8.626 8.626 8.499 0.127 RESID 74 (Q): N 120.108 120.108 118.762 1.346 RESID 74 (Q): HA 3.899 3.899 4.024 -0.125 RESID 74 (Q): C 179.352 179.352 178.818 0.534 RESID 74 (Q): CA 58.766 58.766 58.758 0.008 RESID 74 (Q): CB 28.701 28.701 28.562 0.139 RESID 74 (Q): H 7.695 7.695 8.017 -0.322 RESID 75 (V): N 121.568 121.568 119.443 2.125 RESID 75 (V): HA 3.282 3.282 3.717 -0.435 RESID 75 (V): C 177.727 177.727 178.326 -0.599 RESID 75 (V): CA 67.876 67.876 65.936 1.940 RESID 75 (V): CB 30.827 30.827 31.085 -0.258 RESID 75 (V): H 8.219 8.219 7.977 0.242 RESID 76 (V): N 119.965 119.965 119.767 0.198 RESID 76 (V): HA 3.118 3.118 3.559 -0.441 RESID 76 (V): C 178.072 178.072 178.028 0.044 RESID 76 (V): CA 67.384 67.384 66.933 0.451 RESID 76 (V): CB 31.370 31.370 31.072 0.298 RESID 76 (V): H 8.412 8.412 7.828 0.584 RESID 77 (S): N 113.752 113.752 114.992 -1.240 RESID 77 (S): HA 3.993 3.993 4.094 -0.101 RESID 77 (S): C 177.038 177.038 176.617 0.421 RESID 77 (S): CA 62.262 62.262 61.921 0.341 RESID 77 (S): CB 62.275 62.275 63.049 -0.774 RESID 77 (S): H 8.079 8.079 8.209 -0.130 RESID 78 (R): N 120.883 120.883 120.532 0.351 RESID 78 (R): HA 3.965 3.965 4.027 -0.062 RESID 78 (R): C 179.352 179.352 178.853 0.499 RESID 78 (R): CA 59.252 59.252 59.153 0.099 RESID 78 (R): CB 30.790 30.790 30.229 0.562 RESID 78 (R): H 7.671 7.671 7.462 0.209 RESID 79 (I): N 118.977 118.977 118.934 0.043 RESID 79 (I): HA 3.470 3.470 3.732 -0.262 RESID 79 (I): C 178.670 178.670 178.717 -0.047 RESID 79 (I): CA 65.299 65.299 64.595 0.704 RESID 79 (I): CB 37.464 37.464 37.776 -0.312 RESID 79 (I): H 7.947 7.947 7.672 0.275 RESID 80 (R): N 119.197 119.197 119.100 0.097 RESID 80 (R): HA 4.078 4.078 4.209 -0.131 RESID 80 (R): C 177.587 177.587 178.429 -0.842 RESID 80 (R): CA 59.267 59.267 59.207 0.060 RESID 80 (R): CB 29.871 29.871 29.843 0.028 RESID 80 (R): H 8.626 8.626 8.192 0.434 RESID 81 (A): N 119.014 119.014 121.662 -2.648 RESID 81 (A): HA 4.065 4.065 4.200 -0.135 RESID 81 (A): C 177.945 177.945 177.615 0.330 RESID 81 (A): CA 53.214 53.214 52.693 0.521 RESID 81 (A): CB 18.517 18.517 18.581 -0.064 RESID 81 (A): H 7.569 7.569 7.552 0.017 RESID 82 (A): N 120.835 120.835 120.118 0.717 RESID 82 (A): HA 4.273 4.273 4.223 0.050 RESID 82 (A): C 177.427 177.427 177.177 0.250 RESID 82 (A): CA 51.901 51.901 52.209 -0.308 RESID 82 (A): CB 18.111 18.111 19.808 -1.697 RESID 82 (A): H 7.115 7.115 7.414 -0.299 RESID 83 (L): N 121.263 121.263 123.729 -2.466 RESID 83 (L): HA 4.057 4.057 4.159 -0.102 RESID 83 (L): C 177.409 177.409 177.902 -0.493 RESID 83 (L): CA 56.741 56.741 56.758 -0.017 RESID 83 (L): CB 40.740 40.740 42.259 -1.519 RESID 83 (L): H 8.294 8.294 8.883 -0.589 RESID 84 (N): N 115.770 115.770 115.957 -0.187 RESID 84 (N): HA 4.553 4.553 4.765 -0.212 RESID 84 (N): C 173.694 173.694 173.964 -0.270 RESID 84 (N): CA 54.743 54.743 53.606 1.137 RESID 84 (N): CB 39.481 39.481 39.880 -0.399 RESID 84 (N): H 8.640 8.640 8.096 0.544 RESID 85 (A): N 124.521 124.521 123.141 1.380 RESID 85 (A): HA 5.087 5.087 5.575 -0.488 RESID 85 (A): C 175.479 175.479 175.869 -0.390 RESID 85 (A): CA 52.153 52.153 50.633 1.520 RESID 85 (A): CB 21.567 21.567 21.271 0.296 RESID 85 (A): H 7.873 7.873 8.019 -0.146 RESID 86 (V): N 116.035 116.035 122.266 -6.231 RESID 86 (V): HA 4.598 4.598 4.421 0.177 RESID 86 (V): C 171.617 171.617 174.272 -2.655 RESID 86 (V): CA 60.246 60.246 59.683 0.563 RESID 86 (V): CB 34.936 34.936 35.302 -0.366 RESID 86 (V): H 8.375 8.375 8.556 -0.181 RESID 87 (R): N 125.113 125.113 129.442 -4.329 RESID 87 (R): HA 5.124 5.124 4.689 0.435 RESID 87 (R): C 175.443 175.443 175.293 0.150 RESID 87 (R): CA 53.954 53.954 54.503 -0.549 RESID 87 (R): CB 31.368 31.368 29.954 1.414 RESID 87 (R): H 8.364 8.364 8.309 0.055 RESID 88 (L): N 125.068 125.068 122.231 2.837 RESID 88 (L): HA 5.019 5.019 5.330 -0.311 RESID 88 (L): C 173.992 173.992 175.225 -1.233 RESID 88 (L): CA 52.189 52.189 53.336 -1.147 RESID 88 (L): CB 43.415 43.415 43.532 -0.117 RESID 88 (L): H 9.182 9.182 8.925 0.257 RESID 89 (L): N 127.397 127.397 126.927 0.470 RESID 89 (L): HA 5.227 5.227 5.099 0.128 RESID 89 (L): C 175.769 175.769 175.372 0.397 RESID 89 (L): CA 53.724 53.724 54.150 -0.426 RESID 89 (L): CB 42.546 42.546 43.988 -1.442 RESID 89 (L): H 8.591 8.591 8.805 -0.214 RESID 90 (V): N 120.166 120.166 122.125 -1.959 RESID 90 (V): HA 5.445 5.445 5.433 0.012 RESID 90 (V): C 174.200 174.200 173.667 0.533 RESID 90 (V): CA 58.126 58.126 58.662 -0.536 RESID 90 (V): CB 36.971 36.971 35.410 1.561 RESID 90 (V): H 9.062 9.062 9.104 -0.042 RESID 91 (V): N 111.939 111.939 119.885 -7.946 RESID 91 (V): HA 4.794 4.794 4.560 0.234 RESID 91 (V): C 174.210 174.210 173.831 0.379 RESID 91 (V): CA 59.026 59.026 59.740 -0.715 RESID 91 (V): CB 35.509 35.509 35.035 0.473 RESID 91 (V): H 8.121 8.121 8.096 0.025 RESID 92 (D): N 126.604 126.604 125.284 1.320 RESID 92 (D): HA 4.994 4.994 5.120 -0.126 RESID 92 (D): CA 53.200 53.200 52.379 0.821 RESID 92 (D): CB 39.975 39.975 40.996 -1.021 RESID 92 (D): H 7.857 7.857 8.494 -0.637 RESID 93 (P): HA 4.437 4.437 4.328 0.109 RESID 93 (P): C 179.468 179.468 178.320 1.148 RESID 93 (P): CA 66.369 66.369 65.327 1.042 RESID 93 (P): CB 32.372 32.372 32.054 0.318 RESID 94 (E): N 119.397 119.397 117.987 1.410 RESID 94 (E): HA 4.079 4.079 4.180 -0.101 RESID 94 (E): C 179.450 179.450 178.888 0.562 RESID 94 (E): CA 59.302 59.302 59.121 0.181 RESID 94 (E): CB 28.833 28.833 29.427 -0.594 RESID 94 (E): H 8.185 8.185 7.990 0.195 RESID 95 (T): N 120.938 120.938 116.142 4.796 RESID 95 (T): HA 3.761 3.761 4.098 -0.337 RESID 95 (T): C 175.931 175.931 176.345 -0.414 RESID 95 (T): CA 65.877 65.877 66.507 -0.630 RESID 95 (T): CB 67.036 67.036 68.562 -1.526 RESID 95 (T): H 8.387 8.387 8.939 -0.552 RESID 96 (D): N 120.544 120.544 122.155 -1.611 RESID 96 (D): HA 4.262 4.262 4.318 -0.056 RESID 96 (D): C 178.452 178.452 177.914 0.538 RESID 96 (D): CA 56.244 56.244 57.814 -1.570 RESID 96 (D): CB 41.033 41.033 40.891 0.142 RESID 96 (D): H 8.462 8.462 8.271 0.191 RESID 97 (E): N 117.133 117.133 118.946 -1.813 RESID 97 (E): HA 3.894 3.894 3.939 -0.045 RESID 97 (E): C 178.833 178.833 179.005 -0.172 RESID 97 (E): CA 59.252 59.252 59.420 -0.168 RESID 97 (E): CB 29.283 29.283 29.404 -0.121 RESID 97 (E): H 7.725 7.725 7.734 -0.009 RESID 98 (Q): N 118.645 118.645 119.302 -0.657 RESID 98 (Q): HA 4.017 4.017 4.118 -0.101 RESID 98 (Q): C 178.799 178.799 178.619 0.180 RESID 98 (Q): CA 58.287 58.287 58.610 -0.323 RESID 98 (Q): CB 27.844 27.844 28.287 -0.443 RESID 98 (Q): H 7.770 7.770 7.452 0.318 RESID 99 (L): N 119.110 119.110 120.661 -1.551 RESID 99 (L): HA 3.957 3.957 3.909 0.048 RESID 99 (L): C 179.667 179.667 179.184 0.483 RESID 99 (L): CA 57.792 57.792 57.999 -0.207 RESID 99 (L): CB 39.926 39.926 41.200 -1.274 RESID 99 (L): H 8.608 8.608 8.588 0.020 RESID 100 (Q): N 118.449 118.449 117.158 1.291 RESID 100 (Q): HA 4.035 4.035 3.914 0.121 RESID 100 (Q): C 179.787 179.787 178.564 1.223 RESID 100 (Q): CA 58.304 58.304 58.787 -0.483 RESID 100 (Q): CB 27.761 27.761 28.377 -0.616 RESID 100 (Q): H 8.234 8.234 8.443 -0.209 RESID 101 (K): N 120.180 120.180 119.112 1.068 RESID 101 (K): HA 3.977 3.977 4.115 -0.138 RESID 101 (K): C 178.543 178.543 177.863 0.680 RESID 101 (K): CA 58.785 58.785 58.323 0.462 RESID 101 (K): CB 31.883 31.883 32.083 -0.200 RESID 101 (K): H 7.828 7.828 7.885 -0.057 RESID 102 (L): N 117.630 117.630 117.648 -0.018 RESID 102 (L): HA 4.200 4.200 4.203 -0.003 RESID 102 (L): C 177.569 177.569 178.373 -0.804 RESID 102 (L): CA 55.217 55.217 55.778 -0.561 RESID 102 (L): CB 43.026 43.026 42.491 0.535 RESID 102 (L): H 7.566 7.566 7.094 0.472 RESID 103 (G): N 108.792 108.792 105.722 3.070 RESID 103 (G): C 174.645 174.645 175.451 -0.806 RESID 103 (G): CA 45.653 45.653 45.963 -0.310 RESID 103 (G): H 7.876 7.876 8.327 -0.451 RESID 104 (V): N 120.385 120.385 120.752 -0.367 RESID 104 (V): HA 3.886 3.886 3.836 0.050 RESID 104 (V): C 175.370 175.370 175.501 -0.131 RESID 104 (V): CA 61.915 61.915 61.928 -0.013 RESID 104 (V): CB 32.873 32.873 28.950 3.923 RESID 104 (V): H 7.764 7.764 8.121 -0.357 RESID 105 (Q): N 124.948 124.948 117.311 7.637 RESID 105 (Q): HA 4.176 4.176 3.926 0.250 RESID 105 (Q): CA 55.699 55.699 56.521 -0.822 RESID 105 (Q): CB 28.826 28.826 26.322 2.504 RESID 105 (Q): H 8.291 8.291 8.456 -0.165 RESID 106 (V): HA 3.509 3.509 3.842 -0.333 RESID 106 (V): CA 64.391 64.391 63.236 1.155 RESID 106 (V): CB 30.336 30.336 31.307 -0.971 RESID 106 (V): H 8.579 8.579 8.332 0.247 RESID 108 (E): HA 3.638 3.638 4.343 -0.705 RESID 108 (E): CA 59.799 59.799 57.251 2.548 RESID 108 (E): CB 29.305 29.305 31.281 -1.976 RESID 108 (E): H 8.603 8.603 7.591 1.012 RESID 110 (L): HA 4.090 4.090 4.156 -0.066 RESID 110 (L): C 177.927 177.927 177.826 0.101 RESID 110 (L): CA 56.263 56.263 56.866 -0.603 RESID 110 (L): CB 41.992 41.992 42.106 -0.114 RESID 111 (L): N 116.789 116.789 116.890 -0.101 RESID 111 (L): HA 4.130 4.130 4.138 -0.008 RESID 111 (L): C 177.641 177.641 177.764 -0.123 RESID 111 (L): CA 55.736 55.736 56.653 -0.917 RESID 111 (L): CB 41.020 41.020 42.049 -1.029 RESID 111 (L): H 7.857 7.857 8.033 -0.176 RESID 112 (R): N 119.089 119.089 119.747 -0.658 RESID 112 (R): HA 4.211 4.211 4.280 -0.069 RESID 112 (R): C 176.289 176.289 175.115 1.174 RESID 112 (R): CA 55.717 55.717 55.670 0.047 RESID 112 (R): CB 30.340 30.340 28.300 2.040 RESID 112 (R): H 7.568 7.568 7.557 0.011 RESID 113 (A): N 123.800 123.800 123.657 0.143 RESID 113 (A): HA 4.187 4.187 4.542 -0.355 RESID 113 (A): C 177.826 177.826 176.433 1.393 RESID 113 (A): CA 52.678 52.678 51.546 1.132 RESID 113 (A): CB 18.661 18.661 18.389 0.272 RESID 113 (A): H 7.999 7.999 7.814 0.185 RESID 114 (Q): N 118.539 118.539 120.917 -2.378 RESID 114 (Q): HA 4.204 4.204 4.642 -0.438 RESID 114 (Q): C 175.858 175.858 174.173 1.685 RESID 114 (Q): CA 55.594 55.594 55.089 0.505 RESID 114 (Q): CB 28.815 28.815 29.867 -1.052 RESID 114 (Q): H 8.175 8.175 8.161 0.014 RESID 115 (E): N 121.621 121.621 118.468 3.153 RESID 115 (E): HA 4.179 4.179 4.989 -0.810 RESID 115 (E): C 175.680 175.680 174.397 1.283 RESID 115 (E): CA 55.746 55.746 54.947 0.799 RESID 115 (E): CB 30.081 30.081 32.108 -2.027 RESID 115 (E): H 8.218 8.218 8.835 -0.617 RESID 116 (A): N 126.459 126.459 124.760 1.699 RESID 116 (A): HA 4.502 4.502 4.597 -0.095 RESID 116 (A): CA 50.149 50.149 50.693 -0.544 RESID 116 (A): CB 17.669 17.669 18.953 -1.284 RESID 116 (A): H 8.315 8.315 8.395 -0.080 RESID 117 (P): HA 4.353 4.353 4.602 -0.249 RESID 117 (P): C 177.623 177.623 176.369 1.254 RESID 117 (P): CA 62.951 62.951 63.026 -0.075 RESID 117 (P): CB 31.804 31.804 31.621 0.183 RESID 118 (G): N 109.255 109.255 111.934 -2.679 RESID 118 (G): C 173.915 173.915 174.032 -0.117 RESID 118 (G): CA 45.057 45.057 45.986 -0.929 RESID 118 (G): H 8.468 8.468 8.778 -0.310 RESID 119 (Q): N 120.016 120.016 120.113 -0.097 RESID 119 (Q): HA 4.264 4.264 4.592 -0.328 RESID 119 (Q): C 174.735 174.735 175.121 -0.386 RESID 119 (Q): CA 55.213 55.213 55.864 -0.651 RESID 119 (Q): CB 29.309 29.309 29.328 -0.019 RESID 119 (Q): H 8.132 8.132 8.167 -0.035 N HA C CA CB H RESID 6 (D): 3.868 -0.248 ----- -0.736 -1.448 0.083 RESID 7 (P): ----- -0.317 0.521 0.210 -0.054 ----- RESID 8 (F): 1.367 0.471 1.505 -1.167 0.692 0.112 RESID 9 (T): -2.378 -0.056 -0.252 -1.291 0.375 -0.078 RESID 10 (M): -3.944 -0.225 ----- -3.202 ----- -0.386 RESID 11 (L): ----- 0.549 ----- -2.215 4.237 ----- RESID 12 (P): ----- 0.157 -2.772 -0.263 -0.536 ----- RESID 13 (R): -3.902 -0.087 -1.285 -0.059 1.858 0.249 RESID 14 (L): -1.684 0.228 0.015 -1.611 -0.380 0.011 RESID 15 (C): 0.260 -0.126 -0.560 -0.110 0.349 0.049 RESID 16 (C): 0.627 -0.687 -1.462 1.056 -0.443 0.370 RESID 17 (L): -1.841 -0.038 -0.185 1.553 0.075 -0.023 RESID 18 (E): -0.541 -0.135 -0.814 -0.500 0.094 -0.437 RESID 19 (K): -2.459 -0.862 0.217 2.912 0.603 -0.520 RESID 20 (G): -3.148 ----- ----- -0.964 ----- -1.574 RESID 21 (P): ----- -0.081 0.258 -0.152 -0.279 ----- RESID 22 (N): -0.170 0.338 0.902 -1.608 -2.288 0.264 RESID 23 (G): -0.935 ----- 2.783 -1.060 ----- -0.117 RESID 24 (Y): 7.577 -0.663 1.295 3.497 -1.604 3.424 RESID 25 (G): 3.553 ----- 0.872 0.706 ----- 2.215 RESID 26 (F): -2.098 0.030 -2.474 0.045 -0.165 0.661 RESID 27 (H): -0.541 1.031 0.521 -0.713 0.005 -0.371 RESID 28 (L): 0.317 -0.178 0.076 0.076 1.294 0.385 RESID 29 (H): 6.478 0.851 -0.886 1.529 0.980 1.765 RESID 30 (G): 3.854 ----- -0.861 -0.055 ----- 0.209 RESID 31 (E): -4.674 -0.154 -0.841 -0.186 -0.218 0.909 RESID 32 (K): 4.822 0.000 2.044 1.155 0.330 -0.130 RESID 33 (G): 5.405 ----- -0.208 -0.466 ----- 1.045 RESID 34 (K): -0.451 0.078 0.168 -1.837 1.357 -0.213 RESID 35 (L): 4.024 0.242 0.263 -0.138 -0.027 0.860 RESID 36 (G): 0.450 ----- -0.261 -0.309 ----- 0.448 RESID 37 (Q): 1.154 0.327 0.039 -1.824 0.542 0.885 RESID 38 (Y): -2.995 0.026 1.164 -0.498 -0.022 1.136 RESID 39 (I): -2.090 -0.084 -0.442 -2.268 -1.426 0.734 RESID 40 (R): 2.012 -0.216 -0.825 -0.044 -0.457 0.006 RESID 41 (L): -4.266 -0.354 -0.395 0.146 -0.111 -0.393 RESID 42 (V): 2.095 -0.157 0.266 0.952 -0.944 0.386 RESID 43 (E): -0.510 -0.596 ----- 1.765 -3.743 0.216 RESID 44 (P): ----- 0.168 1.421 -0.583 -0.614 ----- RESID 45 (G): 6.671 ----- -0.420 1.141 ----- 1.624 RESID 46 (S): -2.301 -0.221 ----- 1.188 0.016 0.027 RESID 47 (P): ----- -0.299 2.932 1.664 0.978 ----- RESID 48 (A): -3.926 -0.232 -2.169 -0.165 1.620 0.603 RESID 49 (E): 4.005 -0.404 2.704 0.879 1.141 -0.213 RESID 50 (K): 1.698 -0.127 -0.153 0.325 -0.159 0.236 RESID 51 (A): -1.278 0.144 0.615 -1.083 1.287 0.089 RESID 52 (G): -0.893 ----- 0.500 0.374 ----- 0.271 RESID 53 (L): -1.684 -0.281 -0.296 -0.700 1.039 -0.031 RESID 54 (L): -3.552 -0.112 0.126 0.414 0.692 -0.315 RESID 55 (A): -1.178 -0.490 1.905 -0.125 -0.386 -0.064 RESID 56 (G): -0.040 ----- 0.218 -0.723 ----- 1.170 RESID 57 (D): -1.012 -0.184 -0.822 -0.772 0.358 0.139 RESID 58 (R): 1.548 -0.647 -0.047 0.432 -0.024 -0.218 RESID 59 (L): 0.975 -0.118 -1.938 0.043 2.521 -0.076 RESID 60 (V): -0.480 0.065 ----- -1.660 0.623 -0.245 RESID 61 (E): -3.591 0.155 0.639 0.068 1.308 -0.227 RESID 62 (V): -1.077 -0.162 0.018 -0.454 -0.440 -0.210 RESID 63 (N): 2.417 -0.025 0.129 -0.976 -0.696 0.552 RESID 64 (G): -2.660 ----- -0.003 0.026 ----- -0.007 RESID 65 (E): -3.400 0.033 0.018 -0.621 -0.680 -0.221 RESID 66 (N): 0.742 0.059 0.436 1.486 0.744 0.088 RESID 67 (V): -2.433 0.077 0.711 -1.791 -0.969 -0.429 RESID 68 (E): 2.622 -0.350 1.472 2.037 1.768 0.722 RESID 69 (K): -1.442 -0.067 0.475 -0.068 -0.468 0.603 RESID 70 (E): -0.058 0.027 0.417 0.053 1.093 -0.550 RESID 71 (T): 3.032 -0.293 -0.551 -0.089 0.546 0.721 RESID 72 (H): -1.666 -0.595 -0.826 -0.196 -1.238 -0.213 RESID 73 (Q): -3.839 -0.013 0.919 -0.318 -0.536 0.127 RESID 74 (Q): 1.346 -0.125 0.534 0.008 0.139 -0.322 RESID 75 (V): 2.125 -0.435 -0.599 1.940 -0.258 0.242 RESID 76 (V): 0.198 -0.441 0.044 0.451 0.298 0.584 RESID 77 (S): -1.240 -0.101 0.421 0.341 -0.774 -0.130 RESID 78 (R): 0.351 -0.062 0.499 0.099 0.562 0.209 RESID 79 (I): 0.043 -0.262 -0.047 0.704 -0.312 0.275 RESID 80 (R): 0.097 -0.131 -0.842 0.060 0.028 0.434 RESID 81 (A): -2.648 -0.135 0.330 0.521 -0.064 0.017 RESID 82 (A): 0.717 0.050 0.250 -0.308 -1.697 -0.299 RESID 83 (L): -2.466 -0.102 -0.493 -0.017 -1.519 -0.589 RESID 84 (N): -0.187 -0.212 -0.270 1.137 -0.399 0.544 RESID 85 (A): 1.380 -0.488 -0.390 1.520 0.296 -0.146 RESID 86 (V): -6.231 0.177 -2.655 0.563 -0.366 -0.181 RESID 87 (R): -4.329 0.435 0.150 -0.549 1.414 0.055 RESID 88 (L): 2.837 -0.311 -1.233 -1.147 -0.117 0.257 RESID 89 (L): 0.470 0.128 0.397 -0.426 -1.442 -0.214 RESID 90 (V): -1.959 0.012 0.533 -0.536 1.561 -0.042 RESID 91 (V): -7.946 0.234 0.379 -0.715 0.473 0.025 RESID 92 (D): 1.320 -0.126 ----- 0.821 -1.021 -0.637 RESID 93 (P): ----- 0.109 1.148 1.042 0.318 ----- RESID 94 (E): 1.410 -0.101 0.562 0.181 -0.594 0.195 RESID 95 (T): 4.796 -0.337 -0.414 -0.630 -1.526 -0.552 RESID 96 (D): -1.611 -0.056 0.538 -1.570 0.142 0.191 RESID 97 (E): -1.813 -0.045 -0.172 -0.168 -0.121 -0.009 RESID 98 (Q): -0.657 -0.101 0.180 -0.323 -0.443 0.318 RESID 99 (L): -1.551 0.048 0.483 -0.207 -1.274 0.020 RESID 100 (Q): 1.291 0.121 1.223 -0.483 -0.616 -0.209 RESID 101 (K): 1.068 -0.138 0.680 0.462 -0.200 -0.057 RESID 102 (L): -0.018 -0.003 -0.804 -0.561 0.535 0.472 RESID 103 (G): 3.070 ----- -0.806 -0.310 ----- -0.451 RESID 104 (V): -0.367 0.050 -0.131 -0.013 3.923 -0.357 RESID 105 (Q): 7.637 0.250 ----- -0.822 2.504 -0.165 RESID 106 (V): ----- -0.333 ----- 1.155 -0.971 0.247 RESID 108 (E): ----- -0.705 ----- 2.548 -1.976 1.012 RESID 110 (L): ----- -0.066 0.101 -0.603 -0.114 ----- RESID 111 (L): -0.101 -0.008 -0.123 -0.917 -1.029 -0.176 RESID 112 (R): -0.658 -0.069 1.174 0.047 2.040 0.011 RESID 113 (A): 0.143 -0.355 1.393 1.132 0.272 0.185 RESID 114 (Q): -2.378 -0.438 1.685 0.505 -1.052 0.014 RESID 115 (E): 3.153 -0.810 1.283 0.799 -2.027 -0.617 RESID 116 (A): 1.699 -0.095 ----- -0.544 -1.284 -0.080 RESID 117 (P): ----- -0.249 1.254 -0.075 0.183 ----- RESID 118 (G): -2.679 ----- -0.117 -0.929 ----- -0.310 RESID 119 (Q): -0.097 -0.328 -0.386 -0.651 -0.019 -0.035 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 102 Average Difference: 0.058 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 125 Average Difference: 0.062 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 101 Average Difference: -0.141 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 113 Average Difference: 0.041 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 100 Average Difference: -0.018 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 104 Average Difference: -0.157 +/- 0.619 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 122.613 -3.012 RESID 5 (I): HA 4.101 4.101 4.341 -0.240 RESID 5 (I): C 175.692 175.692 175.029 0.663 RESID 5 (I): CA 60.746 60.746 60.905 -0.159 RESID 5 (I): CB 38.717 38.717 38.199 0.518 RESID 5 (I): H 8.390 8.390 8.135 0.255 RESID 6 (D): N 126.481 126.481 129.226 -2.745 RESID 6 (D): HA 4.713 4.713 4.979 -0.266 RESID 6 (D): CA 52.304 52.304 51.758 0.546 RESID 6 (D): CB 40.580 40.580 41.347 -0.767 RESID 6 (D): H 8.415 8.415 8.425 -0.010 RESID 7 (P): HA 4.194 4.194 4.406 -0.212 RESID 7 (P): C 176.460 176.460 176.924 -0.464 RESID 7 (P): CA 63.261 63.261 62.118 1.143 RESID 7 (P): CB 31.612 31.612 32.458 -0.846 RESID 8 (F): N 117.739 117.739 122.214 -4.475 RESID 8 (F): HA 4.587 4.587 4.542 0.045 RESID 8 (F): C 175.623 175.623 174.722 0.901 RESID 8 (F): CA 57.296 57.296 57.776 -0.480 RESID 8 (F): CB 38.487 38.487 38.582 -0.095 RESID 8 (F): H 8.019 8.019 8.569 -0.550 RESID 9 (T): N 112.187 112.187 119.948 -7.761 RESID 9 (T): HA 4.394 4.394 4.627 -0.233 RESID 9 (T): C 173.216 173.216 172.908 0.308 RESID 9 (T): CA 60.973 60.973 60.695 0.278 RESID 9 (T): CB 69.430 69.430 70.135 -0.705 RESID 9 (T): H 7.963 7.963 8.201 -0.238 RESID 10 (M): N 121.050 121.050 121.155 -0.105 RESID 10 (M): HA 4.353 4.353 4.567 -0.214 RESID 10 (M): CA 52.458 52.458 55.185 -2.727 RESID 10 (M): H 7.656 7.656 8.337 -0.681 RESID 11 (L): HA 4.733 4.733 4.725 0.008 RESID 11 (L): CA 52.556 52.556 51.792 0.764 RESID 11 (L): CB 44.033 44.033 41.135 2.898 RESID 12 (P): HA 4.651 4.651 4.574 0.077 RESID 12 (P): C 173.267 173.267 175.743 -2.476 RESID 12 (P): CA 62.345 62.345 61.907 0.438 RESID 12 (P): CB 31.887 31.887 32.948 -1.061 RESID 13 (R): N 117.934 117.934 124.229 -6.295 RESID 13 (R): HA 4.459 4.459 4.533 -0.074 RESID 13 (R): C 173.541 173.541 175.001 -1.460 RESID 13 (R): CA 54.258 54.258 55.113 -0.855 RESID 13 (R): CB 32.391 32.391 31.868 0.523 RESID 13 (R): H 8.537 8.537 8.883 -0.346 RESID 14 (L): N 124.983 124.983 128.563 -3.580 RESID 14 (L): HA 4.821 4.821 4.430 0.391 RESID 14 (L): C 176.077 176.077 175.894 0.183 RESID 14 (L): CA 53.090 53.090 54.440 -1.350 RESID 14 (L): CB 42.526 42.526 42.865 -0.339 RESID 14 (L): H 8.613 8.613 8.655 -0.042 RESID 15 (C): N 127.290 127.290 127.124 0.166 RESID 15 (C): HA 4.615 4.615 4.662 -0.047 RESID 15 (C): C 173.593 173.593 173.799 -0.206 RESID 15 (C): CA 57.788 57.788 58.786 -0.998 RESID 15 (C): CB 29.344 29.344 29.179 0.165 RESID 15 (C): H 9.221 9.221 8.956 0.265 RESID 16 (C): N 125.599 125.599 126.683 -1.084 RESID 16 (C): HA 4.658 4.658 5.463 -0.805 RESID 16 (C): C 172.669 172.669 174.339 -1.670 RESID 16 (C): CA 58.083 58.083 58.720 -0.637 RESID 16 (C): CB 26.793 26.793 27.419 -0.626 RESID 16 (C): H 9.244 9.244 9.060 0.184 RESID 17 (L): N 125.275 125.275 127.510 -2.235 RESID 17 (L): HA 4.617 4.617 4.686 -0.069 RESID 17 (L): C 176.005 176.005 176.321 -0.316 RESID 17 (L): CA 55.286 55.286 53.908 1.378 RESID 17 (L): CB 44.001 44.001 44.067 -0.066 RESID 17 (L): H 8.764 8.764 8.886 -0.122 RESID 18 (E): N 121.631 121.631 122.028 -0.397 RESID 18 (E): HA 4.803 4.803 5.173 -0.370 RESID 18 (E): C 175.370 175.370 176.577 -1.207 RESID 18 (E): CA 54.904 54.904 55.528 -0.624 RESID 18 (E): CB 31.355 31.355 31.245 0.109 RESID 18 (E): H 8.258 8.258 8.711 -0.453 RESID 19 (K): N 125.465 125.465 127.437 -1.972 RESID 19 (K): HA 3.084 3.084 3.892 -0.808 RESID 19 (K): C 176.678 176.678 176.626 0.052 RESID 19 (K): CA 58.801 58.801 56.084 2.717 RESID 19 (K): CB 32.349 32.349 31.735 0.614 RESID 19 (K): H 8.251 8.251 8.709 -0.458 RESID 20 (G): N 113.155 113.155 116.258 -3.103 RESID 20 (G): CA 44.092 44.092 44.799 -0.707 RESID 20 (G): H 7.052 7.052 8.526 -1.474 RESID 21 (P): HA 4.239 4.239 4.300 -0.061 RESID 21 (P): C 177.124 177.124 177.072 0.052 RESID 21 (P): CA 64.310 64.310 64.321 -0.011 RESID 21 (P): CB 31.468 31.468 32.041 -0.573 RESID 22 (N): N 115.282 115.282 116.328 -1.046 RESID 22 (N): HA 4.989 4.989 4.727 0.262 RESID 22 (N): C 174.953 174.953 173.849 1.104 RESID 22 (N): CA 51.127 51.127 52.525 -1.398 RESID 22 (N): CB 38.526 38.526 40.041 -1.516 RESID 22 (N): H 8.482 8.482 8.222 0.260 RESID 23 (G): N 107.435 107.435 107.383 0.052 RESID 23 (G): C 174.591 174.591 172.241 2.350 RESID 23 (G): CA 44.540 44.540 45.002 -0.462 RESID 23 (G): H 7.516 7.516 7.617 -0.101 RESID 24 (Y): N 127.462 127.462 121.097 6.365 RESID 24 (Y): HA 4.442 4.442 5.035 -0.593 RESID 24 (Y): C 176.712 176.712 176.082 0.630 RESID 24 (Y): CA 60.976 60.976 57.503 3.473 RESID 24 (Y): CB 39.912 39.912 40.921 -1.009 RESID 24 (Y): H 11.731 11.731 8.439 3.292 RESID 25 (G): N 109.114 109.114 105.699 3.415 RESID 25 (G): C 173.539 173.539 173.459 0.080 RESID 25 (G): CA 46.093 46.093 45.111 0.982 RESID 25 (G): H 10.256 10.256 8.360 1.896 RESID 26 (F): N 113.233 113.233 116.071 -2.838 RESID 26 (F): HA 5.691 5.691 5.637 0.054 RESID 26 (F): C 171.291 171.291 174.088 -2.797 RESID 26 (F): CA 54.734 54.734 54.861 -0.127 RESID 26 (F): CB 41.542 41.542 41.830 -0.288 RESID 26 (F): H 7.910 7.910 7.344 0.566 RESID 27 (H): N 119.266 119.266 117.753 1.513 RESID 27 (H): HA 5.985 5.985 4.964 1.021 RESID 27 (H): C 174.083 174.083 173.382 0.701 RESID 27 (H): CA 54.753 54.753 53.993 0.760 RESID 27 (H): CB 31.881 31.881 31.671 0.210 RESID 27 (H): H 8.706 8.706 8.778 -0.072 RESID 28 (L): N 128.190 128.190 127.464 0.726 RESID 28 (L): HA 5.206 5.206 4.899 0.307 RESID 28 (L): C 175.334 175.334 175.149 0.185 RESID 28 (L): CA 53.171 53.171 53.410 -0.239 RESID 28 (L): CB 46.017 46.017 44.535 1.482 RESID 28 (L): H 9.327 9.327 8.836 0.491 RESID 29 (H): N 127.677 127.677 120.094 7.583 RESID 29 (H): HA 5.853 5.853 5.049 0.804 RESID 29 (H): C 172.923 172.923 173.983 -1.060 RESID 29 (H): CA 54.771 54.771 53.723 1.048 RESID 29 (H): CB 33.458 33.458 32.880 0.578 RESID 29 (H): H 10.290 10.290 8.504 1.786 RESID 30 (G): N 113.160 113.160 108.369 4.791 RESID 30 (G): C 171.943 171.943 173.017 -1.074 RESID 30 (G): CA 44.571 44.571 44.248 0.323 RESID 30 (G): H 8.139 8.139 8.335 -0.196 RESID 31 (E): N 120.770 120.770 123.745 -2.975 RESID 31 (E): HA 4.439 4.439 4.656 -0.217 RESID 31 (E): C 175.805 175.805 176.344 -0.539 RESID 31 (E): CA 54.473 54.473 54.882 -0.409 RESID 31 (E): CB 32.363 32.363 32.452 -0.089 RESID 31 (E): H 9.123 9.123 8.094 1.029 RESID 32 (K): N 124.597 124.597 119.539 5.058 RESID 32 (K): HA 4.025 4.025 4.099 -0.074 RESID 32 (K): C 177.819 177.819 177.651 0.168 RESID 32 (K): CA 58.269 58.269 56.985 1.284 RESID 32 (K): CB 31.874 31.874 31.234 0.640 RESID 32 (K): H 8.534 8.534 8.845 -0.311 RESID 33 (G): N 112.481 112.481 104.893 7.588 RESID 33 (G): C 173.451 173.451 174.726 -1.275 RESID 33 (G): CA 45.072 45.072 46.645 -1.573 RESID 33 (G): H 8.855 8.855 8.688 0.167 RESID 34 (K): N 119.731 119.731 120.453 -0.722 RESID 34 (K): HA 4.642 4.642 4.609 0.033 RESID 34 (K): C 176.186 176.186 176.065 0.121 RESID 34 (K): CA 54.265 54.265 55.968 -1.704 RESID 34 (K): CB 34.866 34.866 34.944 -0.078 RESID 34 (K): H 7.743 7.743 7.889 -0.146 RESID 35 (L): N 125.255 125.255 122.492 2.763 RESID 35 (L): HA 4.389 4.389 4.320 0.069 RESID 35 (L): C 177.491 177.491 176.782 0.709 RESID 35 (L): CA 55.200 55.200 55.130 0.070 RESID 35 (L): CB 42.022 42.022 41.949 0.073 RESID 35 (L): H 8.756 8.756 8.202 0.554 RESID 36 (G): N 112.190 112.190 110.740 1.450 RESID 36 (G): C 172.397 172.397 172.966 -0.569 RESID 36 (G): CA 44.812 44.812 44.369 0.443 RESID 36 (G): H 8.558 8.558 8.023 0.535 RESID 37 (Q): N 120.566 120.566 121.202 -0.636 RESID 37 (Q): HA 4.956 4.956 4.813 0.143 RESID 37 (Q): C 174.373 174.373 174.446 -0.073 RESID 37 (Q): CA 53.004 53.004 54.750 -1.746 RESID 37 (Q): CB 29.827 29.827 29.362 0.465 RESID 37 (Q): H 8.523 8.523 7.825 0.698 RESID 38 (Y): N 119.458 119.458 122.382 -2.924 RESID 38 (Y): HA 5.312 5.312 5.023 0.289 RESID 38 (Y): C 175.697 175.697 174.410 1.287 RESID 38 (Y): CA 55.754 55.754 56.075 -0.321 RESID 38 (Y): CB 42.509 42.509 42.184 0.325 RESID 38 (Y): H 9.178 9.178 8.288 0.890 RESID 39 (I): N 121.489 121.489 121.698 -0.209 RESID 39 (I): HA 4.543 4.543 4.148 0.395 RESID 39 (I): C 175.660 175.660 175.135 0.525 RESID 39 (I): CA 58.638 58.638 60.801 -2.163 RESID 39 (I): CB 34.914 34.914 36.844 -1.930 RESID 39 (I): H 9.377 9.377 8.725 0.652 RESID 40 (R): N 129.668 129.668 128.804 0.864 RESID 40 (R): HA 4.315 4.315 4.420 -0.105 RESID 40 (R): C 175.098 175.098 175.376 -0.278 RESID 40 (R): CA 56.915 56.915 57.142 -0.228 RESID 40 (R): CB 31.459 31.459 31.393 0.066 RESID 40 (R): H 9.198 9.198 8.504 0.694 RESID 41 (L): N 116.188 116.188 117.359 -1.171 RESID 41 (L): HA 4.361 4.361 4.627 -0.266 RESID 41 (L): C 174.101 174.101 174.526 -0.425 RESID 41 (L): CA 54.728 54.728 54.720 0.008 RESID 41 (L): CB 45.040 45.040 45.861 -0.820 RESID 41 (L): H 7.256 7.256 7.252 0.004 RESID 42 (V): N 126.199 126.199 123.328 2.871 RESID 42 (V): HA 4.285 4.285 4.688 -0.403 RESID 42 (V): C 175.715 175.715 174.304 1.411 RESID 42 (V): CA 61.802 61.802 59.356 2.446 RESID 42 (V): CB 32.891 32.891 34.443 -1.552 RESID 42 (V): H 8.833 8.833 8.379 0.454 RESID 43 (E): N 128.308 128.308 128.663 -0.355 RESID 43 (E): HA 4.284 4.284 4.578 -0.294 RESID 43 (E): CA 54.706 54.706 53.992 0.714 RESID 43 (E): CB 27.816 27.816 31.084 -3.268 RESID 43 (E): H 9.018 9.018 9.046 -0.028 RESID 44 (P): HA 4.528 4.528 4.332 0.196 RESID 44 (P): C 178.398 178.398 176.957 1.441 RESID 44 (P): CA 63.266 63.266 64.487 -1.221 RESID 44 (P): CB 31.431 31.431 31.896 -0.465 RESID 45 (G): N 113.447 113.447 106.722 6.725 RESID 45 (G): C 173.648 173.648 174.005 -0.357 RESID 45 (G): CA 45.561 45.561 44.427 1.134 RESID 45 (G): H 9.467 9.467 8.010 1.457 RESID 46 (S): N 114.357 114.357 116.560 -2.203 RESID 46 (S): HA 4.713 4.713 5.036 -0.323 RESID 46 (S): CA 57.146 57.146 55.840 1.306 RESID 46 (S): CB 64.398 64.398 65.050 -0.652 RESID 46 (S): H 7.522 7.522 7.625 -0.103 RESID 47 (P): HA 4.340 4.340 4.393 -0.053 RESID 47 (P): C 180.066 180.066 177.901 2.165 RESID 47 (P): CA 65.846 65.846 64.824 1.022 RESID 47 (P): CB 32.881 32.881 31.706 1.175 RESID 48 (A): N 117.519 117.519 122.093 -4.574 RESID 48 (A): HA 3.814 3.814 4.009 -0.195 RESID 48 (A): C 177.106 177.106 179.466 -2.360 RESID 48 (A): CA 55.153 55.153 55.432 -0.279 RESID 48 (A): CB 20.146 20.146 18.128 2.018 RESID 48 (A): H 8.291 8.291 7.810 0.481 RESID 49 (E): N 120.456 120.456 117.719 2.737 RESID 49 (E): HA 3.869 3.869 3.978 -0.110 RESID 49 (E): C 181.226 181.226 179.084 2.142 RESID 49 (E): CA 59.224 59.224 59.263 -0.039 RESID 49 (E): CB 29.760 29.760 29.438 0.322 RESID 49 (E): H 8.094 8.094 7.769 0.325 RESID 50 (K): N 121.041 121.041 118.027 3.014 RESID 50 (K): HA 3.967 3.967 4.093 -0.126 RESID 50 (K): C 177.623 177.623 178.712 -1.089 RESID 50 (K): CA 58.783 58.783 58.663 0.121 RESID 50 (K): CB 31.847 31.847 32.377 -0.530 RESID 50 (K): H 8.357 8.357 7.452 0.905 RESID 51 (A): N 117.268 117.268 118.418 -1.150 RESID 51 (A): HA 4.337 4.337 4.167 0.170 RESID 51 (A): C 177.655 177.655 177.412 0.243 RESID 51 (A): CA 52.161 52.161 53.670 -1.509 RESID 51 (A): CB 20.729 20.729 19.514 1.215 RESID 51 (A): H 7.724 7.724 7.921 -0.197 RESID 52 (G): N 103.239 103.239 104.280 -1.041 RESID 52 (G): C 174.931 174.931 174.259 0.672 RESID 52 (G): CA 45.068 45.068 44.673 0.395 RESID 52 (G): H 7.552 7.552 7.650 -0.098 RESID 53 (L): N 120.997 120.997 122.653 -1.656 RESID 53 (L): HA 3.876 3.876 4.097 -0.221 RESID 53 (L): C 174.899 174.899 175.098 -0.199 RESID 53 (L): CA 55.206 55.206 55.830 -0.624 RESID 53 (L): CB 43.550 43.550 42.472 1.078 RESID 53 (L): H 7.403 7.403 7.657 -0.254 RESID 54 (L): N 122.996 122.996 124.757 -1.761 RESID 54 (L): HA 4.542 4.542 4.655 -0.113 RESID 54 (L): C 176.168 176.168 176.935 -0.767 RESID 54 (L): CA 52.995 52.995 52.600 0.395 RESID 54 (L): CB 45.607 45.607 44.750 0.857 RESID 54 (L): H 8.535 8.535 7.797 0.738 RESID 55 (A): N 122.344 122.344 123.456 -1.112 RESID 55 (A): HA 3.805 3.805 4.240 -0.435 RESID 55 (A): C 179.341 179.341 176.795 2.546 RESID 55 (A): CA 53.015 53.015 53.037 -0.022 RESID 55 (A): CB 17.146 17.146 17.231 -0.085 RESID 55 (A): H 8.555 8.555 8.704 -0.149 RESID 56 (G): N 112.777 112.777 112.063 0.714 RESID 56 (G): C 174.482 174.482 174.568 -0.086 RESID 56 (G): CA 44.184 44.184 44.874 -0.690 RESID 56 (G): H 9.495 9.495 8.094 1.401 RESID 57 (D): N 122.340 122.340 122.836 -0.496 RESID 57 (D): HA 4.575 4.575 4.698 -0.123 RESID 57 (D): C 174.582 174.582 175.321 -0.739 RESID 57 (D): CA 55.324 55.324 56.819 -1.494 RESID 57 (D): CB 41.985 41.985 41.730 0.255 RESID 57 (D): H 7.976 7.976 7.598 0.378 RESID 58 (R): N 121.851 121.851 119.824 2.027 RESID 58 (R): HA 4.275 4.275 5.045 -0.770 RESID 58 (R): C 175.555 175.555 175.004 0.551 RESID 58 (R): CA 54.714 54.714 54.773 -0.059 RESID 58 (R): CB 32.425 32.425 32.500 -0.075 RESID 58 (R): H 8.610 8.610 8.904 -0.294 RESID 59 (L): N 126.363 126.363 124.602 1.761 RESID 59 (L): HA 4.106 4.106 4.784 -0.678 RESID 59 (L): C 174.627 174.627 175.602 -0.975 RESID 59 (L): CA 55.236 55.236 54.264 0.972 RESID 59 (L): CB 43.028 43.028 43.285 -0.257 RESID 59 (L): H 8.143 8.143 7.693 0.450 RESID 60 (V): N 124.045 124.045 123.924 0.121 RESID 60 (V): HA 3.983 3.983 3.966 0.017 RESID 60 (V): CA 63.831 63.831 63.806 0.025 RESID 60 (V): CB 33.328 33.328 32.956 0.372 RESID 60 (V): H 8.830 8.830 9.001 -0.171 RESID 61 (E): N 112.667 112.667 115.046 -2.379 RESID 61 (E): HA 5.247 5.247 4.783 0.464 RESID 61 (E): C 175.760 175.760 174.277 1.483 RESID 61 (E): CA 54.229 54.229 54.791 -0.562 RESID 61 (E): CB 34.470 34.470 33.253 1.217 RESID 61 (E): H 7.392 7.392 7.549 -0.157 RESID 62 (V): N 118.225 118.225 120.770 -2.545 RESID 62 (V): HA 4.371 4.371 4.856 -0.485 RESID 62 (V): C 175.624 175.624 175.985 -0.361 RESID 62 (V): CA 60.751 60.751 61.168 -0.417 RESID 62 (V): CB 33.419 33.419 33.135 0.284 RESID 62 (V): H 8.380 8.380 8.322 0.058 RESID 63 (N): N 129.457 129.457 127.557 1.900 RESID 63 (N): HA 4.239 4.239 4.332 -0.093 RESID 63 (N): C 175.094 175.094 175.463 -0.369 RESID 63 (N): CA 53.686 53.686 56.246 -2.560 RESID 63 (N): CB 36.478 36.478 37.515 -1.037 RESID 63 (N): H 9.930 9.930 9.480 0.450 RESID 64 (G): N 103.246 103.246 107.103 -3.857 RESID 64 (G): C 173.319 173.319 172.857 0.462 RESID 64 (G): CA 45.111 45.111 45.095 0.016 RESID 64 (G): H 9.290 9.290 8.360 0.930 RESID 65 (E): N 119.126 119.126 120.650 -1.524 RESID 65 (E): HA 4.544 4.544 4.665 -0.121 RESID 65 (E): C 175.098 175.098 174.741 0.357 RESID 65 (E): CA 53.736 53.736 54.103 -0.367 RESID 65 (E): CB 30.595 30.595 32.051 -1.456 RESID 65 (E): H 7.565 7.565 7.903 -0.338 RESID 66 (N): N 123.554 123.554 123.025 0.529 RESID 66 (N): HA 4.731 4.731 4.527 0.204 RESID 66 (N): C 176.386 176.386 175.441 0.945 RESID 66 (N): CA 55.267 55.267 54.241 1.026 RESID 66 (N): CB 39.512 39.512 38.961 0.551 RESID 66 (N): H 8.960 8.960 8.896 0.064 RESID 67 (V): N 117.681 117.681 119.181 -1.500 RESID 67 (V): HA 4.567 4.567 4.605 -0.038 RESID 67 (V): C 177.518 177.518 176.679 0.839 RESID 67 (V): CA 59.860 59.860 61.429 -1.569 RESID 67 (V): CB 31.309 31.309 31.875 -0.566 RESID 67 (V): H 8.240 8.240 8.400 -0.160 RESID 68 (E): N 122.692 122.692 123.659 -0.967 RESID 68 (E): HA 3.924 3.924 4.050 -0.126 RESID 68 (E): C 177.582 177.582 177.202 0.380 RESID 68 (E): CA 60.042 60.042 60.082 -0.040 RESID 68 (E): CB 30.867 30.867 29.480 1.387 RESID 68 (E): H 8.579 8.579 8.146 0.433 RESID 69 (K): N 114.612 114.612 114.975 -0.363 RESID 69 (K): HA 4.518 4.518 4.411 0.107 RESID 69 (K): C 176.553 176.553 176.198 0.355 RESID 69 (K): CA 54.763 54.763 54.582 0.181 RESID 69 (K): CB 31.805 31.805 31.932 -0.127 RESID 69 (K): H 8.743 8.743 7.718 1.025 RESID 70 (E): N 119.969 119.969 120.795 -0.826 RESID 70 (E): HA 4.366 4.366 4.521 -0.155 RESID 70 (E): C 176.404 176.404 175.924 0.480 RESID 70 (E): CA 56.249 56.249 55.444 0.805 RESID 70 (E): CB 31.382 31.382 30.332 1.050 RESID 70 (E): H 6.975 6.975 7.509 -0.534 RESID 71 (T): N 110.273 110.273 109.026 1.247 RESID 71 (T): HA 4.282 4.282 4.417 -0.135 RESID 71 (T): C 174.855 174.855 175.771 -0.916 RESID 71 (T): CA 60.333 60.333 61.645 -1.312 RESID 71 (T): CB 71.349 71.349 70.267 1.082 RESID 71 (T): H 8.671 8.671 8.120 0.551 RESID 72 (H): N 119.968 119.968 121.686 -1.718 RESID 72 (H): HA 3.553 3.553 4.118 -0.565 RESID 72 (H): C 176.331 176.331 177.053 -0.722 RESID 72 (H): CA 60.813 60.813 61.266 -0.453 RESID 72 (H): CB 28.810 28.810 30.060 -1.250 RESID 72 (H): H 8.816 8.816 8.658 0.158 RESID 73 (Q): N 114.321 114.321 118.089 -3.768 RESID 73 (Q): HA 3.821 3.821 3.853 -0.032 RESID 73 (Q): C 179.103 179.103 178.340 0.763 RESID 73 (Q): CA 58.770 58.770 59.217 -0.446 RESID 73 (Q): CB 27.836 27.836 28.484 -0.648 RESID 73 (Q): H 8.626 8.626 8.656 -0.030 RESID 74 (Q): N 120.108 120.108 119.486 0.622 RESID 74 (Q): HA 3.899 3.899 4.026 -0.127 RESID 74 (Q): C 179.352 179.352 178.690 0.662 RESID 74 (Q): CA 58.766 58.766 58.478 0.288 RESID 74 (Q): CB 28.701 28.701 28.378 0.323 RESID 74 (Q): H 7.695 7.695 7.978 -0.283 RESID 75 (V): N 121.568 121.568 119.452 2.116 RESID 75 (V): HA 3.282 3.282 3.671 -0.389 RESID 75 (V): C 177.727 177.727 178.305 -0.578 RESID 75 (V): CA 67.876 67.876 66.121 1.755 RESID 75 (V): CB 30.827 30.827 30.921 -0.094 RESID 75 (V): H 8.219 8.219 8.195 0.024 RESID 76 (V): N 119.965 119.965 119.753 0.212 RESID 76 (V): HA 3.118 3.118 3.534 -0.416 RESID 76 (V): C 178.072 178.072 178.038 0.034 RESID 76 (V): CA 67.384 67.384 66.888 0.497 RESID 76 (V): CB 31.370 31.370 31.098 0.272 RESID 76 (V): H 8.412 8.412 7.610 0.802 RESID 77 (S): N 113.752 113.752 116.050 -2.298 RESID 77 (S): HA 3.993 3.993 4.130 -0.137 RESID 77 (S): C 177.038 177.038 176.783 0.255 RESID 77 (S): CA 62.262 62.262 62.346 -0.083 RESID 77 (S): CB 62.275 62.275 62.831 -0.556 RESID 77 (S): H 8.079 8.079 8.220 -0.141 RESID 78 (R): N 120.883 120.883 120.830 0.053 RESID 78 (R): HA 3.965 3.965 4.054 -0.089 RESID 78 (R): C 179.352 179.352 178.214 1.138 RESID 78 (R): CA 59.252 59.252 58.895 0.357 RESID 78 (R): CB 30.790 30.790 30.133 0.657 RESID 78 (R): H 7.671 7.671 7.560 0.111 RESID 79 (I): N 118.977 118.977 118.929 0.048 RESID 79 (I): HA 3.470 3.470 3.723 -0.253 RESID 79 (I): C 178.670 178.670 177.823 0.847 RESID 79 (I): CA 65.299 65.299 65.007 0.292 RESID 79 (I): CB 37.464 37.464 37.875 -0.411 RESID 79 (I): H 7.947 7.947 7.619 0.328 RESID 80 (R): N 119.197 119.197 119.467 -0.270 RESID 80 (R): HA 4.078 4.078 4.291 -0.213 RESID 80 (R): C 177.587 177.587 178.782 -1.195 RESID 80 (R): CA 59.267 59.267 59.534 -0.267 RESID 80 (R): CB 29.871 29.871 29.895 -0.024 RESID 80 (R): H 8.626 8.626 8.367 0.259 RESID 81 (A): N 119.014 119.014 121.543 -2.529 RESID 81 (A): HA 4.065 4.065 4.235 -0.170 RESID 81 (A): C 177.945 177.945 177.285 0.660 RESID 81 (A): CA 53.214 53.214 52.828 0.386 RESID 81 (A): CB 18.517 18.517 18.424 0.093 RESID 81 (A): H 7.569 7.569 7.622 -0.053 RESID 82 (A): N 120.835 120.835 121.056 -0.221 RESID 82 (A): HA 4.273 4.273 4.290 -0.017 RESID 82 (A): C 177.427 177.427 177.435 -0.008 RESID 82 (A): CA 51.901 51.901 52.050 -0.149 RESID 82 (A): CB 18.111 18.111 19.619 -1.508 RESID 82 (A): H 7.115 7.115 7.411 -0.296 RESID 83 (L): N 121.263 121.263 124.480 -3.217 RESID 83 (L): HA 4.057 4.057 4.195 -0.138 RESID 83 (L): C 177.409 177.409 177.808 -0.399 RESID 83 (L): CA 56.741 56.741 56.664 0.077 RESID 83 (L): CB 40.740 40.740 42.330 -1.590 RESID 83 (L): H 8.294 8.294 8.880 -0.586 RESID 84 (N): N 115.770 115.770 115.490 0.280 RESID 84 (N): HA 4.553 4.553 4.765 -0.212 RESID 84 (N): C 173.694 173.694 173.869 -0.175 RESID 84 (N): CA 54.743 54.743 53.692 1.051 RESID 84 (N): CB 39.481 39.481 40.250 -0.769 RESID 84 (N): H 8.640 8.640 8.112 0.528 RESID 85 (A): N 124.521 124.521 122.934 1.587 RESID 85 (A): HA 5.087 5.087 5.501 -0.414 RESID 85 (A): C 175.479 175.479 175.099 0.380 RESID 85 (A): CA 52.153 52.153 50.669 1.484 RESID 85 (A): CB 21.567 21.567 21.789 -0.222 RESID 85 (A): H 7.873 7.873 7.771 0.102 RESID 86 (V): N 116.035 116.035 121.419 -5.384 RESID 86 (V): HA 4.598 4.598 4.557 0.041 RESID 86 (V): C 171.617 171.617 173.764 -2.147 RESID 86 (V): CA 60.246 60.246 59.618 0.628 RESID 86 (V): CB 34.936 34.936 35.571 -0.635 RESID 86 (V): H 8.375 8.375 8.754 -0.379 RESID 87 (R): N 125.113 125.113 127.749 -2.636 RESID 87 (R): HA 5.124 5.124 4.901 0.223 RESID 87 (R): C 175.443 175.443 175.466 -0.023 RESID 87 (R): CA 53.954 53.954 54.258 -0.304 RESID 87 (R): CB 31.368 31.368 30.419 0.949 RESID 87 (R): H 8.364 8.364 9.517 -1.153 RESID 88 (L): N 125.068 125.068 125.891 -0.823 RESID 88 (L): HA 5.019 5.019 4.670 0.349 RESID 88 (L): C 173.992 173.992 175.138 -1.146 RESID 88 (L): CA 52.189 52.189 53.781 -1.592 RESID 88 (L): CB 43.415 43.415 43.194 0.221 RESID 88 (L): H 9.182 9.182 9.171 0.011 RESID 89 (L): N 127.397 127.397 128.663 -1.266 RESID 89 (L): HA 5.227 5.227 5.120 0.107 RESID 89 (L): C 175.769 175.769 174.985 0.784 RESID 89 (L): CA 53.724 53.724 53.815 -0.091 RESID 89 (L): CB 42.546 42.546 43.228 -0.682 RESID 89 (L): H 8.591 8.591 8.295 0.296 RESID 90 (V): N 120.166 120.166 121.204 -1.038 RESID 90 (V): HA 5.445 5.445 5.436 0.009 RESID 90 (V): C 174.200 174.200 173.584 0.616 RESID 90 (V): CA 58.126 58.126 58.972 -0.846 RESID 90 (V): CB 36.971 36.971 36.132 0.839 RESID 90 (V): H 9.062 9.062 9.015 0.047 RESID 91 (V): N 111.939 111.939 121.078 -9.139 RESID 91 (V): HA 4.794 4.794 4.535 0.259 RESID 91 (V): C 174.210 174.210 173.801 0.409 RESID 91 (V): CA 59.026 59.026 59.702 -0.676 RESID 91 (V): CB 35.509 35.509 36.099 -0.590 RESID 91 (V): H 8.121 8.121 8.305 -0.184 RESID 92 (D): N 126.604 126.604 128.635 -2.031 RESID 92 (D): HA 4.994 4.994 4.767 0.227 RESID 92 (D): CA 53.200 53.200 54.406 -1.206 RESID 92 (D): CB 39.975 39.975 40.919 -0.944 RESID 92 (D): H 7.857 7.857 8.741 -0.884 RESID 93 (P): HA 4.437 4.437 4.217 0.220 RESID 93 (P): C 179.468 179.468 178.453 1.015 RESID 93 (P): CA 66.369 66.369 65.388 0.981 RESID 93 (P): CB 32.372 32.372 31.930 0.442 RESID 94 (E): N 119.397 119.397 116.599 2.798 RESID 94 (E): HA 4.079 4.079 4.027 0.052 RESID 94 (E): C 179.450 179.450 178.557 0.893 RESID 94 (E): CA 59.302 59.302 59.689 -0.387 RESID 94 (E): CB 28.833 28.833 28.974 -0.141 RESID 94 (E): H 8.185 8.185 8.604 -0.419 RESID 95 (T): N 120.938 120.938 116.145 4.793 RESID 95 (T): HA 3.761 3.761 4.067 -0.306 RESID 95 (T): C 175.931 175.931 176.123 -0.192 RESID 95 (T): CA 65.877 65.877 66.477 -0.600 RESID 95 (T): CB 67.036 67.036 68.540 -1.504 RESID 95 (T): H 8.387 8.387 7.429 0.958 RESID 96 (D): N 120.544 120.544 121.557 -1.013 RESID 96 (D): HA 4.262 4.262 4.285 -0.024 RESID 96 (D): C 178.452 178.452 177.896 0.556 RESID 96 (D): CA 56.244 56.244 57.715 -1.471 RESID 96 (D): CB 41.033 41.033 41.028 0.005 RESID 96 (D): H 8.462 8.462 8.615 -0.153 RESID 97 (E): N 117.133 117.133 118.697 -1.564 RESID 97 (E): HA 3.894 3.894 3.932 -0.038 RESID 97 (E): C 178.833 178.833 178.671 0.162 RESID 97 (E): CA 59.252 59.252 59.336 -0.084 RESID 97 (E): CB 29.283 29.283 29.623 -0.340 RESID 97 (E): H 7.725 7.725 7.807 -0.082 RESID 98 (Q): N 118.645 118.645 118.282 0.363 RESID 98 (Q): HA 4.017 4.017 4.155 -0.138 RESID 98 (Q): C 178.799 178.799 178.922 -0.123 RESID 98 (Q): CA 58.287 58.287 58.556 -0.269 RESID 98 (Q): CB 27.844 27.844 28.779 -0.935 RESID 98 (Q): H 7.770 7.770 7.599 0.171 RESID 99 (L): N 119.110 119.110 118.771 0.339 RESID 99 (L): HA 3.957 3.957 4.146 -0.189 RESID 99 (L): C 179.667 179.667 178.634 1.033 RESID 99 (L): CA 57.792 57.792 57.313 0.479 RESID 99 (L): CB 39.926 39.926 40.895 -0.970 RESID 99 (L): H 8.608 8.608 8.186 0.422 RESID 100 (Q): N 118.449 118.449 118.073 0.376 RESID 100 (Q): HA 4.035 4.035 3.892 0.143 RESID 100 (Q): C 179.787 179.787 178.136 1.651 RESID 100 (Q): CA 58.304 58.304 58.683 -0.379 RESID 100 (Q): CB 27.761 27.761 27.985 -0.224 RESID 100 (Q): H 8.234 8.234 8.243 -0.009 RESID 101 (K): N 120.180 120.180 119.157 1.023 RESID 101 (K): HA 3.977 3.977 4.106 -0.129 RESID 101 (K): C 178.543 178.543 177.620 0.923 RESID 101 (K): CA 58.785 58.785 58.090 0.695 RESID 101 (K): CB 31.883 31.883 32.001 -0.118 RESID 101 (K): H 7.828 7.828 7.649 0.179 RESID 102 (L): N 117.630 117.630 118.107 -0.477 RESID 102 (L): HA 4.200 4.200 4.332 -0.132 RESID 102 (L): C 177.569 177.569 178.313 -0.744 RESID 102 (L): CA 55.217 55.217 55.309 -0.092 RESID 102 (L): CB 43.026 43.026 42.590 0.436 RESID 102 (L): H 7.566 7.566 7.420 0.146 RESID 103 (G): N 108.792 108.792 106.335 2.457 RESID 103 (G): C 174.645 174.645 175.404 -0.759 RESID 103 (G): CA 45.653 45.653 46.083 -0.430 RESID 103 (G): H 7.876 7.876 8.404 -0.528 RESID 104 (V): N 120.385 120.385 120.063 0.322 RESID 104 (V): HA 3.886 3.886 3.811 0.075 RESID 104 (V): C 175.370 175.370 175.476 -0.106 RESID 104 (V): CA 61.915 61.915 61.959 -0.044 RESID 104 (V): CB 32.873 32.873 30.008 2.865 RESID 104 (V): H 7.764 7.764 8.067 -0.303 RESID 105 (Q): N 124.948 124.948 116.939 8.009 RESID 105 (Q): HA 4.176 4.176 3.927 0.249 RESID 105 (Q): CA 55.699 55.699 56.411 -0.712 RESID 105 (Q): CB 28.826 28.826 26.090 2.736 RESID 105 (Q): H 8.291 8.291 8.218 0.073 RESID 106 (V): HA 3.509 3.509 3.802 -0.293 RESID 106 (V): CA 64.391 64.391 62.445 1.946 RESID 106 (V): CB 30.336 30.336 31.511 -1.175 RESID 106 (V): H 8.579 8.579 8.123 0.456 RESID 108 (E): HA 3.638 3.638 4.434 -0.796 RESID 108 (E): CA 59.799 59.799 57.479 2.320 RESID 108 (E): CB 29.305 29.305 31.536 -2.231 RESID 108 (E): H 8.603 8.603 8.198 0.405 RESID 110 (L): HA 4.090 4.090 4.152 -0.062 RESID 110 (L): C 177.927 177.927 179.031 -1.104 RESID 110 (L): CA 56.263 56.263 57.719 -1.456 RESID 110 (L): CB 41.992 41.992 41.906 0.086 RESID 111 (L): N 116.789 116.789 119.045 -2.256 RESID 111 (L): HA 4.130 4.130 4.057 0.073 RESID 111 (L): C 177.641 177.641 178.311 -0.670 RESID 111 (L): CA 55.736 55.736 56.974 -1.238 RESID 111 (L): CB 41.020 41.020 41.895 -0.875 RESID 111 (L): H 7.857 7.857 7.976 -0.119 RESID 112 (R): N 119.089 119.089 117.092 1.997 RESID 112 (R): HA 4.211 4.211 4.496 -0.285 RESID 112 (R): C 176.289 176.289 175.568 0.721 RESID 112 (R): CA 55.717 55.717 54.069 1.647 RESID 112 (R): CB 30.340 30.340 28.969 1.371 RESID 112 (R): H 7.568 7.568 7.930 -0.362 RESID 113 (A): N 123.800 123.800 122.253 1.547 RESID 113 (A): HA 4.187 4.187 4.120 0.067 RESID 113 (A): C 177.826 177.826 176.558 1.268 RESID 113 (A): CA 52.678 52.678 52.763 -0.085 RESID 113 (A): CB 18.661 18.661 18.158 0.503 RESID 113 (A): H 7.999 7.999 7.611 0.388 RESID 114 (Q): N 118.539 118.539 119.080 -0.541 RESID 114 (Q): HA 4.204 4.204 4.246 -0.042 RESID 114 (Q): C 175.858 175.858 176.288 -0.430 RESID 114 (Q): CA 55.594 55.594 55.955 -0.360 RESID 114 (Q): CB 28.815 28.815 28.817 -0.002 RESID 114 (Q): H 8.175 8.175 8.609 -0.434 RESID 115 (E): N 121.621 121.621 121.515 0.106 RESID 115 (E): HA 4.179 4.179 4.308 -0.129 RESID 115 (E): C 175.680 175.680 175.401 0.279 RESID 115 (E): CA 55.746 55.746 56.472 -0.726 RESID 115 (E): CB 30.081 30.081 28.625 1.456 RESID 115 (E): H 8.218 8.218 8.252 -0.034 RESID 116 (A): N 126.459 126.459 129.236 -2.777 RESID 116 (A): HA 4.502 4.502 4.651 -0.149 RESID 116 (A): CA 50.149 50.149 49.607 0.542 RESID 116 (A): CB 17.669 17.669 19.597 -1.928 RESID 116 (A): H 8.315 8.315 7.850 0.465 RESID 117 (P): HA 4.353 4.353 4.366 -0.013 RESID 117 (P): C 177.623 177.623 176.945 0.678 RESID 117 (P): CA 62.951 62.951 62.968 -0.017 RESID 117 (P): CB 31.804 31.804 32.250 -0.446 RESID 118 (G): N 109.255 109.255 110.732 -1.477 RESID 118 (G): C 173.915 173.915 173.417 0.498 RESID 118 (G): CA 45.057 45.057 45.037 0.020 RESID 118 (G): H 8.468 8.468 8.383 0.085 RESID 119 (Q): N 120.016 120.016 121.728 -1.712 RESID 119 (Q): HA 4.264 4.264 4.481 -0.217 RESID 119 (Q): C 174.735 174.735 174.648 0.087 RESID 119 (Q): CA 55.213 55.213 55.810 -0.597 RESID 119 (Q): CB 29.309 29.309 30.308 -1.000 RESID 119 (Q): H 8.132 8.132 8.510 -0.378 N HA C CA CB H RESID 6 (D): -2.745 -0.266 ----- 0.546 -0.767 -0.010 RESID 7 (P): ----- -0.212 -0.464 1.143 -0.846 ----- RESID 8 (F): -4.475 0.045 0.901 -0.480 -0.095 -0.550 RESID 9 (T): -7.761 -0.233 0.308 0.278 -0.705 -0.238 RESID 10 (M): -0.105 -0.214 ----- -2.727 ----- -0.681 RESID 11 (L): ----- 0.008 ----- 0.764 2.898 ----- RESID 12 (P): ----- 0.077 -2.476 0.438 -1.061 ----- RESID 13 (R): -6.295 -0.074 -1.460 -0.855 0.523 -0.346 RESID 14 (L): -3.580 0.391 0.183 -1.350 -0.339 -0.042 RESID 15 (C): 0.166 -0.047 -0.206 -0.998 0.165 0.265 RESID 16 (C): -1.084 -0.805 -1.670 -0.637 -0.626 0.184 RESID 17 (L): -2.235 -0.069 -0.316 1.378 -0.066 -0.122 RESID 18 (E): -0.397 -0.370 -1.207 -0.624 0.109 -0.453 RESID 19 (K): -1.972 -0.808 0.052 2.717 0.614 -0.458 RESID 20 (G): -3.103 ----- ----- -0.707 ----- -1.474 RESID 21 (P): ----- -0.061 0.052 -0.011 -0.573 ----- RESID 22 (N): -1.046 0.262 1.104 -1.398 -1.516 0.260 RESID 23 (G): 0.052 ----- 2.350 -0.462 ----- -0.101 RESID 24 (Y): 6.365 -0.593 0.630 3.473 -1.009 3.292 RESID 25 (G): 3.415 ----- 0.080 0.982 ----- 1.896 RESID 26 (F): -2.838 0.054 -2.797 -0.127 -0.288 0.566 RESID 27 (H): 1.513 1.021 0.701 0.760 0.210 -0.072 RESID 28 (L): 0.726 0.307 0.185 -0.239 1.482 0.491 RESID 29 (H): 7.583 0.804 -1.060 1.048 0.578 1.786 RESID 30 (G): 4.791 ----- -1.074 0.323 ----- -0.196 RESID 31 (E): -2.975 -0.217 -0.539 -0.409 -0.089 1.029 RESID 32 (K): 5.058 -0.074 0.168 1.284 0.640 -0.311 RESID 33 (G): 7.588 ----- -1.275 -1.573 ----- 0.167 RESID 34 (K): -0.722 0.033 0.121 -1.704 -0.078 -0.146 RESID 35 (L): 2.763 0.069 0.709 0.070 0.073 0.554 RESID 36 (G): 1.450 ----- -0.569 0.443 ----- 0.535 RESID 37 (Q): -0.636 0.143 -0.073 -1.746 0.465 0.698 RESID 38 (Y): -2.924 0.289 1.287 -0.321 0.325 0.890 RESID 39 (I): -0.209 0.395 0.525 -2.163 -1.930 0.652 RESID 40 (R): 0.864 -0.105 -0.278 -0.228 0.066 0.694 RESID 41 (L): -1.171 -0.266 -0.425 0.008 -0.820 0.004 RESID 42 (V): 2.871 -0.403 1.411 2.446 -1.552 0.454 RESID 43 (E): -0.355 -0.294 ----- 0.714 -3.268 -0.028 RESID 44 (P): ----- 0.196 1.441 -1.221 -0.465 ----- RESID 45 (G): 6.725 ----- -0.357 1.134 ----- 1.457 RESID 46 (S): -2.203 -0.323 ----- 1.306 -0.652 -0.103 RESID 47 (P): ----- -0.053 2.165 1.022 1.175 ----- RESID 48 (A): -4.574 -0.195 -2.360 -0.279 2.018 0.481 RESID 49 (E): 2.737 -0.110 2.142 -0.039 0.322 0.325 RESID 50 (K): 3.014 -0.126 -1.089 0.121 -0.530 0.905 RESID 51 (A): -1.150 0.170 0.243 -1.509 1.215 -0.197 RESID 52 (G): -1.041 ----- 0.672 0.395 ----- -0.098 RESID 53 (L): -1.656 -0.221 -0.199 -0.624 1.078 -0.254 RESID 54 (L): -1.761 -0.113 -0.767 0.395 0.857 0.738 RESID 55 (A): -1.112 -0.435 2.546 -0.022 -0.085 -0.149 RESID 56 (G): 0.714 ----- -0.086 -0.690 ----- 1.401 RESID 57 (D): -0.496 -0.123 -0.739 -1.494 0.255 0.378 RESID 58 (R): 2.027 -0.770 0.551 -0.059 -0.075 -0.294 RESID 59 (L): 1.761 -0.678 -0.975 0.972 -0.257 0.450 RESID 60 (V): 0.121 0.017 ----- 0.025 0.372 -0.171 RESID 61 (E): -2.379 0.464 1.483 -0.562 1.217 -0.157 RESID 62 (V): -2.545 -0.485 -0.361 -0.417 0.284 0.058 RESID 63 (N): 1.900 -0.093 -0.369 -2.560 -1.037 0.450 RESID 64 (G): -3.857 ----- 0.462 0.016 ----- 0.930 RESID 65 (E): -1.524 -0.121 0.357 -0.367 -1.456 -0.338 RESID 66 (N): 0.529 0.204 0.945 1.026 0.551 0.064 RESID 67 (V): -1.500 -0.038 0.839 -1.569 -0.566 -0.160 RESID 68 (E): -0.967 -0.126 0.380 -0.040 1.387 0.433 RESID 69 (K): -0.363 0.107 0.355 0.181 -0.127 1.025 RESID 70 (E): -0.826 -0.155 0.480 0.805 1.050 -0.534 RESID 71 (T): 1.247 -0.135 -0.916 -1.312 1.082 0.551 RESID 72 (H): -1.718 -0.565 -0.722 -0.453 -1.250 0.158 RESID 73 (Q): -3.768 -0.032 0.763 -0.446 -0.648 -0.030 RESID 74 (Q): 0.622 -0.127 0.662 0.288 0.323 -0.283 RESID 75 (V): 2.116 -0.389 -0.578 1.755 -0.094 0.024 RESID 76 (V): 0.212 -0.416 0.034 0.497 0.272 0.802 RESID 77 (S): -2.298 -0.137 0.255 -0.083 -0.556 -0.141 RESID 78 (R): 0.053 -0.089 1.138 0.357 0.657 0.111 RESID 79 (I): 0.048 -0.253 0.847 0.292 -0.411 0.328 RESID 80 (R): -0.270 -0.213 -1.195 -0.267 -0.024 0.259 RESID 81 (A): -2.529 -0.170 0.660 0.386 0.093 -0.053 RESID 82 (A): -0.221 -0.017 -0.008 -0.149 -1.508 -0.296 RESID 83 (L): -3.217 -0.138 -0.399 0.077 -1.590 -0.586 RESID 84 (N): 0.280 -0.212 -0.175 1.051 -0.769 0.528 RESID 85 (A): 1.587 -0.414 0.380 1.484 -0.222 0.102 RESID 86 (V): -5.384 0.041 -2.147 0.628 -0.635 -0.379 RESID 87 (R): -2.636 0.223 -0.023 -0.304 0.949 -1.153 RESID 88 (L): -0.823 0.349 -1.146 -1.592 0.221 0.011 RESID 89 (L): -1.266 0.107 0.784 -0.091 -0.682 0.296 RESID 90 (V): -1.038 0.009 0.616 -0.846 0.839 0.047 RESID 91 (V): -9.139 0.259 0.409 -0.676 -0.590 -0.184 RESID 92 (D): -2.031 0.227 ----- -1.206 -0.944 -0.884 RESID 93 (P): ----- 0.220 1.015 0.981 0.442 ----- RESID 94 (E): 2.798 0.052 0.893 -0.387 -0.141 -0.419 RESID 95 (T): 4.793 -0.306 -0.192 -0.600 -1.504 0.958 RESID 96 (D): -1.013 -0.024 0.556 -1.471 0.005 -0.153 RESID 97 (E): -1.564 -0.038 0.162 -0.084 -0.340 -0.082 RESID 98 (Q): 0.363 -0.138 -0.123 -0.269 -0.935 0.171 RESID 99 (L): 0.339 -0.189 1.033 0.479 -0.970 0.422 RESID 100 (Q): 0.376 0.143 1.651 -0.379 -0.224 -0.009 RESID 101 (K): 1.023 -0.129 0.923 0.695 -0.118 0.179 RESID 102 (L): -0.477 -0.132 -0.744 -0.092 0.436 0.146 RESID 103 (G): 2.457 ----- -0.759 -0.430 ----- -0.528 RESID 104 (V): 0.322 0.075 -0.106 -0.044 2.865 -0.303 RESID 105 (Q): 8.009 0.249 ----- -0.712 2.736 0.073 RESID 106 (V): ----- -0.293 ----- 1.946 -1.175 0.456 RESID 108 (E): ----- -0.796 ----- 2.320 -2.231 0.405 RESID 110 (L): ----- -0.062 -1.104 -1.456 0.086 ----- RESID 111 (L): -2.256 0.073 -0.670 -1.238 -0.875 -0.119 RESID 112 (R): 1.997 -0.285 0.721 1.647 1.371 -0.362 RESID 113 (A): 1.547 0.067 1.268 -0.085 0.503 0.388 RESID 114 (Q): -0.541 -0.042 -0.430 -0.360 -0.002 -0.434 RESID 115 (E): 0.106 -0.129 0.279 -0.726 1.456 -0.034 RESID 116 (A): -2.777 -0.149 ----- 0.542 -1.928 0.465 RESID 117 (P): ----- -0.013 0.678 -0.017 -0.446 ----- RESID 118 (G): -1.477 ----- 0.498 0.020 ----- 0.085 RESID 119 (Q): -1.712 -0.217 0.087 -0.597 -1.000 -0.378 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 102 Average Difference: 0.301 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 125 Average Difference: 0.063 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 101 Average Difference: -0.081 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 113 Average Difference: 0.045 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 100 Average Difference: 0.079 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 104 Average Difference: -0.156 +/- 0.625 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 122.126 -2.525 RESID 5 (I): HA 4.101 4.101 4.303 -0.202 RESID 5 (I): C 175.692 175.692 175.098 0.594 RESID 5 (I): CA 60.746 60.746 61.618 -0.872 RESID 5 (I): CB 38.717 38.717 37.611 1.106 RESID 5 (I): H 8.390 8.390 8.129 0.261 RESID 6 (D): N 126.481 126.481 129.959 -3.478 RESID 6 (D): HA 4.713 4.713 5.021 -0.308 RESID 6 (D): CA 52.304 52.304 52.508 -0.203 RESID 6 (D): CB 40.580 40.580 42.088 -1.508 RESID 6 (D): H 8.415 8.415 8.616 -0.201 RESID 7 (P): HA 4.194 4.194 4.673 -0.479 RESID 7 (P): C 176.460 176.460 175.971 0.489 RESID 7 (P): CA 63.261 63.261 62.284 0.977 RESID 7 (P): CB 31.612 31.612 32.507 -0.895 RESID 8 (F): N 117.739 117.739 122.282 -4.543 RESID 8 (F): HA 4.587 4.587 4.585 0.002 RESID 8 (F): C 175.623 175.623 175.420 0.203 RESID 8 (F): CA 57.296 57.296 57.682 -0.386 RESID 8 (F): CB 38.487 38.487 39.089 -0.602 RESID 8 (F): H 8.019 8.019 8.568 -0.549 RESID 9 (T): N 112.187 112.187 117.905 -5.718 RESID 9 (T): HA 4.394 4.394 4.098 0.296 RESID 9 (T): C 173.216 173.216 173.888 -0.672 RESID 9 (T): CA 60.973 60.973 61.109 -0.136 RESID 9 (T): CB 69.430 69.430 69.618 -0.188 RESID 9 (T): H 7.963 7.963 7.850 0.113 RESID 10 (M): N 121.050 121.050 118.188 2.862 RESID 10 (M): HA 4.353 4.353 4.070 0.283 RESID 10 (M): CA 52.458 52.458 55.703 -3.245 RESID 10 (M): H 7.656 7.656 8.316 -0.660 RESID 11 (L): HA 4.733 4.733 4.895 -0.162 RESID 11 (L): CA 52.556 52.556 52.129 0.427 RESID 11 (L): CB 44.033 44.033 41.033 3.000 RESID 12 (P): HA 4.651 4.651 4.369 0.282 RESID 12 (P): C 173.267 173.267 176.438 -3.171 RESID 12 (P): CA 62.345 62.345 63.103 -0.758 RESID 12 (P): CB 31.887 31.887 32.211 -0.324 RESID 13 (R): N 117.934 117.934 122.326 -4.392 RESID 13 (R): HA 4.459 4.459 4.609 -0.150 RESID 13 (R): C 173.541 173.541 174.859 -1.318 RESID 13 (R): CA 54.258 54.258 54.814 -0.556 RESID 13 (R): CB 32.391 32.391 31.492 0.899 RESID 13 (R): H 8.537 8.537 8.194 0.343 RESID 14 (L): N 124.983 124.983 125.215 -0.232 RESID 14 (L): HA 4.821 4.821 4.760 0.061 RESID 14 (L): C 176.077 176.077 176.438 -0.361 RESID 14 (L): CA 53.090 53.090 54.369 -1.279 RESID 14 (L): CB 42.526 42.526 43.587 -1.061 RESID 14 (L): H 8.613 8.613 8.471 0.142 RESID 15 (C): N 127.290 127.290 127.337 -0.047 RESID 15 (C): HA 4.615 4.615 4.899 -0.284 RESID 15 (C): C 173.593 173.593 174.320 -0.727 RESID 15 (C): CA 57.788 57.788 56.535 1.253 RESID 15 (C): CB 29.344 29.344 27.388 1.956 RESID 15 (C): H 9.221 9.221 9.292 -0.071 RESID 16 (C): N 125.599 125.599 124.776 0.823 RESID 16 (C): HA 4.658 4.658 5.184 -0.526 RESID 16 (C): C 172.669 172.669 174.350 -1.681 RESID 16 (C): CA 58.083 58.083 57.339 0.744 RESID 16 (C): CB 26.793 26.793 27.413 -0.620 RESID 16 (C): H 9.244 9.244 8.961 0.283 RESID 17 (L): N 125.275 125.275 127.128 -1.853 RESID 17 (L): HA 4.617 4.617 4.525 0.092 RESID 17 (L): C 176.005 176.005 175.852 0.153 RESID 17 (L): CA 55.286 55.286 53.651 1.635 RESID 17 (L): CB 44.001 44.001 43.373 0.628 RESID 17 (L): H 8.764 8.764 8.579 0.185 RESID 18 (E): N 121.631 121.631 124.083 -2.452 RESID 18 (E): HA 4.803 4.803 5.085 -0.282 RESID 18 (E): C 175.370 175.370 176.247 -0.877 RESID 18 (E): CA 54.904 54.904 54.672 0.232 RESID 18 (E): CB 31.355 31.355 32.049 -0.694 RESID 18 (E): H 8.258 8.258 8.801 -0.543 RESID 19 (K): N 125.465 125.465 129.698 -4.233 RESID 19 (K): HA 3.084 3.084 4.303 -1.219 RESID 19 (K): C 176.678 176.678 176.355 0.323 RESID 19 (K): CA 58.801 58.801 56.117 2.684 RESID 19 (K): CB 32.349 32.349 31.895 0.454 RESID 19 (K): H 8.251 8.251 8.843 -0.592 RESID 20 (G): N 113.155 113.155 116.530 -3.375 RESID 20 (G): CA 44.092 44.092 44.710 -0.618 RESID 20 (G): H 7.052 7.052 8.668 -1.616 RESID 21 (P): HA 4.239 4.239 4.322 -0.083 RESID 21 (P): C 177.124 177.124 176.457 0.667 RESID 21 (P): CA 64.310 64.310 65.076 -0.766 RESID 21 (P): CB 31.468 31.468 31.785 -0.317 RESID 22 (N): N 115.282 115.282 113.960 1.322 RESID 22 (N): HA 4.989 4.989 4.655 0.334 RESID 22 (N): C 174.953 174.953 173.392 1.561 RESID 22 (N): CA 51.127 51.127 52.584 -1.457 RESID 22 (N): CB 38.526 38.526 40.047 -1.521 RESID 22 (N): H 8.482 8.482 8.187 0.295 RESID 23 (G): N 107.435 107.435 106.983 0.452 RESID 23 (G): C 174.591 174.591 172.447 2.144 RESID 23 (G): CA 44.540 44.540 44.949 -0.409 RESID 23 (G): H 7.516 7.516 7.542 -0.026 RESID 24 (Y): N 127.462 127.462 120.125 7.337 RESID 24 (Y): HA 4.442 4.442 5.097 -0.655 RESID 24 (Y): C 176.712 176.712 176.538 0.174 RESID 24 (Y): CA 60.976 60.976 57.746 3.230 RESID 24 (Y): CB 39.912 39.912 39.640 0.272 RESID 24 (Y): H 11.731 11.731 8.401 3.330 RESID 25 (G): N 109.114 109.114 104.251 4.863 RESID 25 (G): C 173.539 173.539 173.379 0.160 RESID 25 (G): CA 46.093 46.093 44.962 1.131 RESID 25 (G): H 10.256 10.256 8.159 2.097 RESID 26 (F): N 113.233 113.233 115.833 -2.600 RESID 26 (F): HA 5.691 5.691 5.642 0.049 RESID 26 (F): C 171.291 171.291 173.754 -2.463 RESID 26 (F): CA 54.734 54.734 54.667 0.067 RESID 26 (F): CB 41.542 41.542 41.812 -0.270 RESID 26 (F): H 7.910 7.910 7.302 0.608 RESID 27 (H): N 119.266 119.266 120.123 -0.857 RESID 27 (H): HA 5.985 5.985 4.927 1.058 RESID 27 (H): C 174.083 174.083 173.659 0.424 RESID 27 (H): CA 54.753 54.753 55.121 -0.368 RESID 27 (H): CB 31.881 31.881 32.036 -0.155 RESID 27 (H): H 8.706 8.706 9.332 -0.626 RESID 28 (L): N 128.190 128.190 126.827 1.363 RESID 28 (L): HA 5.206 5.206 5.044 0.162 RESID 28 (L): C 175.334 175.334 175.689 -0.355 RESID 28 (L): CA 53.171 53.171 53.854 -0.683 RESID 28 (L): CB 46.017 46.017 44.669 1.348 RESID 28 (L): H 9.327 9.327 8.866 0.461 RESID 29 (H): N 127.677 127.677 126.574 1.103 RESID 29 (H): HA 5.853 5.853 4.915 0.938 RESID 29 (H): C 172.923 172.923 174.018 -1.095 RESID 29 (H): CA 54.771 54.771 54.785 -0.014 RESID 29 (H): CB 33.458 33.458 32.681 0.777 RESID 29 (H): H 10.290 10.290 9.598 0.692 RESID 30 (G): N 113.160 113.160 113.429 -0.269 RESID 30 (G): C 171.943 171.943 173.058 -1.115 RESID 30 (G): CA 44.571 44.571 44.097 0.474 RESID 30 (G): H 8.139 8.139 7.980 0.159 RESID 31 (E): N 120.770 120.770 123.822 -3.052 RESID 31 (E): HA 4.439 4.439 4.262 0.177 RESID 31 (E): C 175.805 175.805 176.964 -1.159 RESID 31 (E): CA 54.473 54.473 55.966 -1.493 RESID 31 (E): CB 32.363 32.363 30.876 1.487 RESID 31 (E): H 9.123 9.123 8.602 0.521 RESID 32 (K): N 124.597 124.597 124.542 0.055 RESID 32 (K): HA 4.025 4.025 4.236 -0.211 RESID 32 (K): C 177.819 177.819 176.136 1.683 RESID 32 (K): CA 58.269 58.269 56.316 1.953 RESID 32 (K): CB 31.874 31.874 29.875 1.999 RESID 32 (K): H 8.534 8.534 8.634 -0.100 RESID 33 (G): N 112.481 112.481 111.161 1.320 RESID 33 (G): C 173.451 173.451 174.223 -0.772 RESID 33 (G): CA 45.072 45.072 46.331 -1.259 RESID 33 (G): H 8.855 8.855 8.430 0.425 RESID 34 (K): N 119.731 119.731 119.574 0.157 RESID 34 (K): HA 4.642 4.642 4.714 -0.072 RESID 34 (K): C 176.186 176.186 175.922 0.264 RESID 34 (K): CA 54.265 54.265 56.291 -2.026 RESID 34 (K): CB 34.866 34.866 34.194 0.672 RESID 34 (K): H 7.743 7.743 8.143 -0.400 RESID 35 (L): N 125.255 125.255 122.629 2.626 RESID 35 (L): HA 4.389 4.389 4.590 -0.201 RESID 35 (L): C 177.491 177.491 177.173 0.318 RESID 35 (L): CA 55.200 55.200 54.730 0.470 RESID 35 (L): CB 42.022 42.022 42.161 -0.139 RESID 35 (L): H 8.756 8.756 7.970 0.786 RESID 36 (G): N 112.190 112.190 112.033 0.157 RESID 36 (G): C 172.397 172.397 173.121 -0.724 RESID 36 (G): CA 44.812 44.812 44.797 0.015 RESID 36 (G): H 8.558 8.558 8.326 0.232 RESID 37 (Q): N 120.566 120.566 120.330 0.236 RESID 37 (Q): HA 4.956 4.956 5.295 -0.339 RESID 37 (Q): C 174.373 174.373 174.613 -0.240 RESID 37 (Q): CA 53.004 53.004 54.035 -1.031 RESID 37 (Q): CB 29.827 29.827 30.180 -0.353 RESID 37 (Q): H 8.523 8.523 7.791 0.732 RESID 38 (Y): N 119.458 119.458 122.686 -3.228 RESID 38 (Y): HA 5.312 5.312 5.090 0.222 RESID 38 (Y): C 175.697 175.697 174.606 1.091 RESID 38 (Y): CA 55.754 55.754 56.773 -1.019 RESID 38 (Y): CB 42.509 42.509 43.364 -0.855 RESID 38 (Y): H 9.178 9.178 9.426 -0.248 RESID 39 (I): N 121.489 121.489 122.498 -1.009 RESID 39 (I): HA 4.543 4.543 4.377 0.166 RESID 39 (I): C 175.660 175.660 175.923 -0.263 RESID 39 (I): CA 58.638 58.638 61.042 -2.404 RESID 39 (I): CB 34.914 34.914 36.068 -1.154 RESID 39 (I): H 9.377 9.377 9.153 0.224 RESID 40 (R): N 129.668 129.668 129.795 -0.127 RESID 40 (R): HA 4.315 4.315 4.321 -0.006 RESID 40 (R): C 175.098 175.098 175.710 -0.612 RESID 40 (R): CA 56.915 56.915 57.356 -0.441 RESID 40 (R): CB 31.459 31.459 31.413 0.046 RESID 40 (R): H 9.198 9.198 9.259 -0.061 RESID 41 (L): N 116.188 116.188 118.023 -1.835 RESID 41 (L): HA 4.361 4.361 4.680 -0.319 RESID 41 (L): C 174.101 174.101 174.076 0.025 RESID 41 (L): CA 54.728 54.728 54.665 0.063 RESID 41 (L): CB 45.040 45.040 46.091 -1.051 RESID 41 (L): H 7.256 7.256 7.801 -0.545 RESID 42 (V): N 126.199 126.199 124.816 1.383 RESID 42 (V): HA 4.285 4.285 4.625 -0.340 RESID 42 (V): C 175.715 175.715 175.727 -0.012 RESID 42 (V): CA 61.802 61.802 61.227 0.575 RESID 42 (V): CB 32.891 32.891 32.757 0.134 RESID 42 (V): H 8.833 8.833 8.481 0.352 RESID 43 (E): N 128.308 128.308 127.752 0.556 RESID 43 (E): HA 4.284 4.284 4.718 -0.434 RESID 43 (E): CA 54.706 54.706 53.562 1.144 RESID 43 (E): CB 27.816 27.816 31.604 -3.788 RESID 43 (E): H 9.018 9.018 9.006 0.012 RESID 44 (P): HA 4.528 4.528 4.330 0.198 RESID 44 (P): C 178.398 178.398 177.017 1.381 RESID 44 (P): CA 63.266 63.266 64.315 -1.049 RESID 44 (P): CB 31.431 31.431 32.013 -0.582 RESID 45 (G): N 113.447 113.447 107.983 5.464 RESID 45 (G): C 173.648 173.648 173.740 -0.092 RESID 45 (G): CA 45.561 45.561 44.676 0.885 RESID 45 (G): H 9.467 9.467 7.888 1.579 RESID 46 (S): N 114.357 114.357 116.807 -2.450 RESID 46 (S): HA 4.713 4.713 5.012 -0.299 RESID 46 (S): CA 57.146 57.146 55.724 1.422 RESID 46 (S): CB 64.398 64.398 65.184 -0.786 RESID 46 (S): H 7.522 7.522 7.534 -0.012 RESID 47 (P): HA 4.340 4.340 4.434 -0.094 RESID 47 (P): C 180.066 180.066 177.061 3.005 RESID 47 (P): CA 65.846 65.846 64.540 1.306 RESID 47 (P): CB 32.881 32.881 31.719 1.162 RESID 48 (A): N 117.519 117.519 121.696 -4.177 RESID 48 (A): HA 3.814 3.814 4.054 -0.240 RESID 48 (A): C 177.106 177.106 179.293 -2.187 RESID 48 (A): CA 55.153 55.153 55.504 -0.351 RESID 48 (A): CB 20.146 20.146 18.377 1.769 RESID 48 (A): H 8.291 8.291 7.906 0.385 RESID 49 (E): N 120.456 120.456 116.688 3.768 RESID 49 (E): HA 3.869 3.869 4.263 -0.394 RESID 49 (E): C 181.226 181.226 178.705 2.521 RESID 49 (E): CA 59.224 59.224 58.468 0.756 RESID 49 (E): CB 29.760 29.760 29.223 0.537 RESID 49 (E): H 8.094 8.094 7.896 0.198 RESID 50 (K): N 121.041 121.041 119.427 1.614 RESID 50 (K): HA 3.967 3.967 4.148 -0.181 RESID 50 (K): C 177.623 177.623 178.066 -0.443 RESID 50 (K): CA 58.783 58.783 58.237 0.546 RESID 50 (K): CB 31.847 31.847 32.289 -0.442 RESID 50 (K): H 8.357 8.357 7.592 0.765 RESID 51 (A): N 117.268 117.268 118.720 -1.452 RESID 51 (A): HA 4.337 4.337 4.241 0.096 RESID 51 (A): C 177.655 177.655 177.115 0.540 RESID 51 (A): CA 52.161 52.161 52.978 -0.817 RESID 51 (A): CB 20.729 20.729 19.699 1.030 RESID 51 (A): H 7.724 7.724 8.018 -0.294 RESID 52 (G): N 103.239 103.239 104.868 -1.629 RESID 52 (G): C 174.931 174.931 173.253 1.678 RESID 52 (G): CA 45.068 45.068 44.839 0.229 RESID 52 (G): H 7.552 7.552 7.551 0.001 RESID 53 (L): N 120.997 120.997 122.234 -1.237 RESID 53 (L): HA 3.876 3.876 4.545 -0.669 RESID 53 (L): C 174.899 174.899 174.856 0.043 RESID 53 (L): CA 55.206 55.206 54.707 0.499 RESID 53 (L): CB 43.550 43.550 43.130 0.420 RESID 53 (L): H 7.403 7.403 8.009 -0.606 RESID 54 (L): N 122.996 122.996 126.261 -3.265 RESID 54 (L): HA 4.542 4.542 4.672 -0.130 RESID 54 (L): C 176.168 176.168 176.952 -0.784 RESID 54 (L): CA 52.995 52.995 53.295 -0.300 RESID 54 (L): CB 45.607 45.607 44.169 1.438 RESID 54 (L): H 8.535 8.535 9.447 -0.912 RESID 55 (A): N 122.344 122.344 124.148 -1.804 RESID 55 (A): HA 3.805 3.805 4.316 -0.511 RESID 55 (A): C 179.341 179.341 176.821 2.520 RESID 55 (A): CA 53.015 53.015 52.114 0.901 RESID 55 (A): CB 17.146 17.146 17.271 -0.125 RESID 55 (A): H 8.555 8.555 8.742 -0.187 RESID 56 (G): N 112.777 112.777 106.669 6.108 RESID 56 (G): C 174.482 174.482 173.666 0.816 RESID 56 (G): CA 44.184 44.184 45.082 -0.898 RESID 56 (G): H 9.495 9.495 8.001 1.494 RESID 57 (D): N 122.340 122.340 120.715 1.625 RESID 57 (D): HA 4.575 4.575 5.049 -0.474 RESID 57 (D): C 174.582 174.582 174.833 -0.251 RESID 57 (D): CA 55.324 55.324 53.613 1.711 RESID 57 (D): CB 41.985 41.985 43.217 -1.232 RESID 57 (D): H 7.976 7.976 7.523 0.453 RESID 58 (R): N 121.851 121.851 118.508 3.343 RESID 58 (R): HA 4.275 4.275 4.742 -0.467 RESID 58 (R): C 175.555 175.555 174.917 0.638 RESID 58 (R): CA 54.714 54.714 54.678 0.036 RESID 58 (R): CB 32.425 32.425 31.882 0.543 RESID 58 (R): H 8.610 8.610 8.547 0.063 RESID 59 (L): N 126.363 126.363 127.693 -1.330 RESID 59 (L): HA 4.106 4.106 4.668 -0.562 RESID 59 (L): C 174.627 174.627 176.122 -1.495 RESID 59 (L): CA 55.236 55.236 54.370 0.867 RESID 59 (L): CB 43.028 43.028 42.742 0.286 RESID 59 (L): H 8.143 8.143 7.965 0.178 RESID 60 (V): N 124.045 124.045 120.476 3.569 RESID 60 (V): HA 3.983 3.983 4.225 -0.242 RESID 60 (V): CA 63.831 63.831 62.955 0.876 RESID 60 (V): CB 33.328 33.328 32.579 0.749 RESID 60 (V): H 8.830 8.830 8.098 0.732 RESID 61 (E): N 112.667 112.667 116.078 -3.411 RESID 61 (E): HA 5.247 5.247 4.850 0.397 RESID 61 (E): C 175.760 175.760 173.921 1.839 RESID 61 (E): CA 54.229 54.229 54.903 -0.674 RESID 61 (E): CB 34.470 34.470 33.731 0.739 RESID 61 (E): H 7.392 7.392 7.543 -0.151 RESID 62 (V): N 118.225 118.225 120.772 -2.547 RESID 62 (V): HA 4.371 4.371 4.910 -0.539 RESID 62 (V): C 175.624 175.624 176.073 -0.449 RESID 62 (V): CA 60.751 60.751 59.883 0.868 RESID 62 (V): CB 33.419 33.419 35.123 -1.704 RESID 62 (V): H 8.380 8.380 7.838 0.542 RESID 63 (N): N 129.457 129.457 126.859 2.598 RESID 63 (N): HA 4.239 4.239 4.321 -0.082 RESID 63 (N): C 175.094 175.094 175.389 -0.295 RESID 63 (N): CA 53.686 53.686 56.404 -2.718 RESID 63 (N): CB 36.478 36.478 38.100 -1.623 RESID 63 (N): H 9.930 9.930 9.597 0.333 RESID 64 (G): N 103.246 103.246 104.661 -1.415 RESID 64 (G): C 173.319 173.319 172.793 0.526 RESID 64 (G): CA 45.111 45.111 44.807 0.304 RESID 64 (G): H 9.290 9.290 8.223 1.067 RESID 65 (E): N 119.126 119.126 120.800 -1.674 RESID 65 (E): HA 4.544 4.544 4.608 -0.064 RESID 65 (E): C 175.098 175.098 174.947 0.151 RESID 65 (E): CA 53.736 53.736 54.173 -0.438 RESID 65 (E): CB 30.595 30.595 32.133 -1.538 RESID 65 (E): H 7.565 7.565 7.763 -0.198 RESID 66 (N): N 123.554 123.554 121.805 1.749 RESID 66 (N): HA 4.731 4.731 4.631 0.100 RESID 66 (N): C 176.386 176.386 176.073 0.313 RESID 66 (N): CA 55.267 55.267 54.176 1.091 RESID 66 (N): CB 39.512 39.512 38.852 0.660 RESID 66 (N): H 8.960 8.960 8.917 0.043 RESID 67 (V): N 117.681 117.681 118.767 -1.086 RESID 67 (V): HA 4.567 4.567 4.533 0.034 RESID 67 (V): C 177.518 177.518 176.743 0.775 RESID 67 (V): CA 59.860 59.860 61.921 -2.061 RESID 67 (V): CB 31.309 31.309 32.322 -1.013 RESID 67 (V): H 8.240 8.240 8.873 -0.633 RESID 68 (E): N 122.692 122.692 121.070 1.622 RESID 68 (E): HA 3.924 3.924 4.128 -0.204 RESID 68 (E): C 177.582 177.582 176.779 0.803 RESID 68 (E): CA 60.042 60.042 58.811 1.231 RESID 68 (E): CB 30.867 30.867 29.386 1.482 RESID 68 (E): H 8.579 8.579 7.778 0.801 RESID 69 (K): N 114.612 114.612 116.152 -1.540 RESID 69 (K): HA 4.518 4.518 4.465 0.053 RESID 69 (K): C 176.553 176.553 176.251 0.302 RESID 69 (K): CA 54.763 54.763 55.224 -0.461 RESID 69 (K): CB 31.805 31.805 31.872 -0.067 RESID 69 (K): H 8.743 8.743 8.090 0.653 RESID 70 (E): N 119.969 119.969 120.643 -0.674 RESID 70 (E): HA 4.366 4.366 4.554 -0.188 RESID 70 (E): C 176.404 176.404 176.046 0.358 RESID 70 (E): CA 56.249 56.249 55.172 1.077 RESID 70 (E): CB 31.382 31.382 30.290 1.093 RESID 70 (E): H 6.975 6.975 7.763 -0.788 RESID 71 (T): N 110.273 110.273 110.003 0.270 RESID 71 (T): HA 4.282 4.282 4.431 -0.149 RESID 71 (T): C 174.855 174.855 176.084 -1.229 RESID 71 (T): CA 60.333 60.333 62.137 -1.804 RESID 71 (T): CB 71.349 71.349 70.422 0.927 RESID 71 (T): H 8.671 8.671 8.230 0.441 RESID 72 (H): N 119.968 119.968 122.659 -2.691 RESID 72 (H): HA 3.553 3.553 4.353 -0.800 RESID 72 (H): C 176.331 176.331 177.484 -1.153 RESID 72 (H): CA 60.813 60.813 61.240 -0.428 RESID 72 (H): CB 28.810 28.810 29.794 -0.984 RESID 72 (H): H 8.816 8.816 8.974 -0.158 RESID 73 (Q): N 114.321 114.321 117.550 -3.229 RESID 73 (Q): HA 3.821 3.821 3.892 -0.071 RESID 73 (Q): C 179.103 179.103 178.477 0.626 RESID 73 (Q): CA 58.770 58.770 59.278 -0.508 RESID 73 (Q): CB 27.836 27.836 28.249 -0.413 RESID 73 (Q): H 8.626 8.626 8.674 -0.048 RESID 74 (Q): N 120.108 120.108 118.890 1.218 RESID 74 (Q): HA 3.899 3.899 4.027 -0.128 RESID 74 (Q): C 179.352 179.352 178.801 0.551 RESID 74 (Q): CA 58.766 58.766 58.570 0.196 RESID 74 (Q): CB 28.701 28.701 28.450 0.252 RESID 74 (Q): H 7.695 7.695 7.710 -0.015 RESID 75 (V): N 121.568 121.568 119.361 2.207 RESID 75 (V): HA 3.282 3.282 3.632 -0.350 RESID 75 (V): C 177.727 177.727 178.189 -0.462 RESID 75 (V): CA 67.876 67.876 65.896 1.980 RESID 75 (V): CB 30.827 30.827 30.928 -0.101 RESID 75 (V): H 8.219 8.219 8.032 0.187 RESID 76 (V): N 119.965 119.965 119.309 0.656 RESID 76 (V): HA 3.118 3.118 3.618 -0.500 RESID 76 (V): C 178.072 178.072 178.168 -0.096 RESID 76 (V): CA 67.384 67.384 66.813 0.571 RESID 76 (V): CB 31.370 31.370 31.052 0.318 RESID 76 (V): H 8.412 8.412 7.725 0.687 RESID 77 (S): N 113.752 113.752 115.430 -1.678 RESID 77 (S): HA 3.993 3.993 4.136 -0.143 RESID 77 (S): C 177.038 177.038 176.928 0.110 RESID 77 (S): CA 62.262 62.262 61.789 0.473 RESID 77 (S): CB 62.275 62.275 62.912 -0.637 RESID 77 (S): H 8.079 8.079 8.368 -0.289 RESID 78 (R): N 120.883 120.883 120.050 0.833 RESID 78 (R): HA 3.965 3.965 4.077 -0.112 RESID 78 (R): C 179.352 179.352 178.896 0.456 RESID 78 (R): CA 59.252 59.252 59.067 0.185 RESID 78 (R): CB 30.790 30.790 30.220 0.570 RESID 78 (R): H 7.671 7.671 7.614 0.057 RESID 79 (I): N 118.977 118.977 119.342 -0.365 RESID 79 (I): HA 3.470 3.470 3.773 -0.303 RESID 79 (I): C 178.670 178.670 178.176 0.494 RESID 79 (I): CA 65.299 65.299 64.917 0.382 RESID 79 (I): CB 37.464 37.464 37.890 -0.426 RESID 79 (I): H 7.947 7.947 7.464 0.483 RESID 80 (R): N 119.197 119.197 119.853 -0.656 RESID 80 (R): HA 4.078 4.078 4.340 -0.262 RESID 80 (R): C 177.587 177.587 179.041 -1.454 RESID 80 (R): CA 59.267 59.267 59.047 0.220 RESID 80 (R): CB 29.871 29.871 29.946 -0.075 RESID 80 (R): H 8.626 8.626 8.266 0.360 RESID 81 (A): N 119.014 119.014 121.904 -2.890 RESID 81 (A): HA 4.065 4.065 4.109 -0.044 RESID 81 (A): C 177.945 177.945 178.528 -0.583 RESID 81 (A): CA 53.214 53.214 54.375 -1.161 RESID 81 (A): CB 18.517 18.517 18.229 0.288 RESID 81 (A): H 7.569 7.569 7.810 -0.241 RESID 82 (A): N 120.835 120.835 118.430 2.405 RESID 82 (A): HA 4.273 4.273 4.126 0.147 RESID 82 (A): C 177.427 177.427 178.158 -0.731 RESID 82 (A): CA 51.901 51.901 53.379 -1.478 RESID 82 (A): CB 18.111 18.111 19.623 -1.512 RESID 82 (A): H 7.115 7.115 7.522 -0.407 RESID 83 (L): N 121.263 121.263 114.723 6.540 RESID 83 (L): HA 4.057 4.057 3.918 0.139 RESID 83 (L): C 177.409 177.409 176.830 0.579 RESID 83 (L): CA 56.741 56.741 56.577 0.165 RESID 83 (L): CB 40.740 40.740 40.152 0.588 RESID 83 (L): H 8.294 8.294 8.067 0.227 RESID 84 (N): N 115.770 115.770 114.607 1.163 RESID 84 (N): HA 4.553 4.553 4.782 -0.229 RESID 84 (N): C 173.694 173.694 173.704 -0.010 RESID 84 (N): CA 54.743 54.743 53.199 1.544 RESID 84 (N): CB 39.481 39.481 40.508 -1.027 RESID 84 (N): H 8.640 8.640 8.333 0.307 RESID 85 (A): N 124.521 124.521 123.124 1.397 RESID 85 (A): HA 5.087 5.087 5.562 -0.475 RESID 85 (A): C 175.479 175.479 175.249 0.230 RESID 85 (A): CA 52.153 52.153 50.827 1.326 RESID 85 (A): CB 21.567 21.567 21.733 -0.166 RESID 85 (A): H 7.873 7.873 7.780 0.093 RESID 86 (V): N 116.035 116.035 120.523 -4.488 RESID 86 (V): HA 4.598 4.598 4.422 0.176 RESID 86 (V): C 171.617 171.617 173.716 -2.099 RESID 86 (V): CA 60.246 60.246 59.757 0.489 RESID 86 (V): CB 34.936 34.936 35.576 -0.640 RESID 86 (V): H 8.375 8.375 8.230 0.145 RESID 87 (R): N 125.113 125.113 125.940 -0.827 RESID 87 (R): HA 5.124 5.124 4.349 0.775 RESID 87 (R): C 175.443 175.443 174.937 0.506 RESID 87 (R): CA 53.954 53.954 55.562 -1.607 RESID 87 (R): CB 31.368 31.368 30.281 1.087 RESID 87 (R): H 8.364 8.364 8.652 -0.288 RESID 88 (L): N 125.068 125.068 125.995 -0.927 RESID 88 (L): HA 5.019 5.019 4.652 0.367 RESID 88 (L): C 173.992 173.992 174.818 -0.826 RESID 88 (L): CA 52.189 52.189 53.501 -1.312 RESID 88 (L): CB 43.415 43.415 42.859 0.556 RESID 88 (L): H 9.182 9.182 9.147 0.035 RESID 89 (L): N 127.397 127.397 127.607 -0.210 RESID 89 (L): HA 5.227 5.227 4.989 0.238 RESID 89 (L): C 175.769 175.769 175.029 0.740 RESID 89 (L): CA 53.724 53.724 52.528 1.196 RESID 89 (L): CB 42.546 42.546 43.320 -0.774 RESID 89 (L): H 8.591 8.591 8.672 -0.081 RESID 90 (V): N 120.166 120.166 122.587 -2.421 RESID 90 (V): HA 5.445 5.445 5.127 0.318 RESID 90 (V): C 174.200 174.200 173.572 0.628 RESID 90 (V): CA 58.126 58.126 59.484 -1.359 RESID 90 (V): CB 36.971 36.971 35.227 1.744 RESID 90 (V): H 9.062 9.062 8.069 0.993 RESID 91 (V): N 111.939 111.939 120.731 -8.792 RESID 91 (V): HA 4.794 4.794 4.453 0.341 RESID 91 (V): C 174.210 174.210 173.944 0.266 RESID 91 (V): CA 59.026 59.026 60.195 -1.169 RESID 91 (V): CB 35.509 35.509 36.554 -1.045 RESID 91 (V): H 8.121 8.121 8.154 -0.033 RESID 92 (D): N 126.604 126.604 128.193 -1.589 RESID 92 (D): HA 4.994 4.994 4.918 0.076 RESID 92 (D): CA 53.200 53.200 54.340 -1.140 RESID 92 (D): CB 39.975 39.975 40.768 -0.793 RESID 92 (D): H 7.857 7.857 8.520 -0.663 RESID 93 (P): HA 4.437 4.437 4.233 0.204 RESID 93 (P): C 179.468 179.468 177.870 1.598 RESID 93 (P): CA 66.369 66.369 65.286 1.083 RESID 93 (P): CB 32.372 32.372 31.986 0.386 RESID 94 (E): N 119.397 119.397 117.082 2.315 RESID 94 (E): HA 4.079 4.079 4.002 0.077 RESID 94 (E): C 179.450 179.450 178.239 1.211 RESID 94 (E): CA 59.302 59.302 59.868 -0.566 RESID 94 (E): CB 28.833 28.833 28.325 0.508 RESID 94 (E): H 8.185 8.185 8.808 -0.623 RESID 95 (T): N 120.938 120.938 115.721 5.217 RESID 95 (T): HA 3.761 3.761 4.091 -0.330 RESID 95 (T): C 175.931 175.931 176.453 -0.522 RESID 95 (T): CA 65.877 65.877 66.310 -0.433 RESID 95 (T): CB 67.036 67.036 68.407 -1.371 RESID 95 (T): H 8.387 8.387 7.845 0.542 RESID 96 (D): N 120.544 120.544 121.866 -1.322 RESID 96 (D): HA 4.262 4.262 4.318 -0.056 RESID 96 (D): C 178.452 178.452 177.835 0.617 RESID 96 (D): CA 56.244 56.244 57.913 -1.669 RESID 96 (D): CB 41.033 41.033 40.895 0.138 RESID 96 (D): H 8.462 8.462 8.493 -0.031 RESID 97 (E): N 117.133 117.133 119.236 -2.103 RESID 97 (E): HA 3.894 3.894 3.950 -0.056 RESID 97 (E): C 178.833 178.833 178.723 0.110 RESID 97 (E): CA 59.252 59.252 59.090 0.162 RESID 97 (E): CB 29.283 29.283 29.677 -0.394 RESID 97 (E): H 7.725 7.725 7.603 0.122 RESID 98 (Q): N 118.645 118.645 119.546 -0.901 RESID 98 (Q): HA 4.017 4.017 4.107 -0.090 RESID 98 (Q): C 178.799 178.799 178.872 -0.073 RESID 98 (Q): CA 58.287 58.287 58.187 0.100 RESID 98 (Q): CB 27.844 27.844 28.306 -0.462 RESID 98 (Q): H 7.770 7.770 7.498 0.272 RESID 99 (L): N 119.110 119.110 119.733 -0.623 RESID 99 (L): HA 3.957 3.957 4.010 -0.053 RESID 99 (L): C 179.667 179.667 179.484 0.183 RESID 99 (L): CA 57.792 57.792 57.411 0.381 RESID 99 (L): CB 39.926 39.926 41.146 -1.220 RESID 99 (L): H 8.608 8.608 8.410 0.198 RESID 100 (Q): N 118.449 118.449 117.626 0.823 RESID 100 (Q): HA 4.035 4.035 4.047 -0.012 RESID 100 (Q): C 179.787 179.787 177.616 2.171 RESID 100 (Q): CA 58.304 58.304 58.255 0.049 RESID 100 (Q): CB 27.761 27.761 27.780 -0.019 RESID 100 (Q): H 8.234 8.234 8.322 -0.087 RESID 101 (K): N 120.180 120.180 117.311 2.869 RESID 101 (K): HA 3.977 3.977 4.188 -0.211 RESID 101 (K): C 178.543 178.543 176.837 1.706 RESID 101 (K): CA 58.785 58.785 57.171 1.614 RESID 101 (K): CB 31.883 31.883 32.253 -0.370 RESID 101 (K): H 7.828 7.828 7.677 0.151 RESID 102 (L): N 117.630 117.630 117.422 0.208 RESID 102 (L): HA 4.200 4.200 4.630 -0.430 RESID 102 (L): C 177.569 177.569 178.067 -0.498 RESID 102 (L): CA 55.217 55.217 54.983 0.234 RESID 102 (L): CB 43.026 43.026 42.842 0.184 RESID 102 (L): H 7.566 7.566 7.483 0.083 RESID 103 (G): N 108.792 108.792 107.765 1.027 RESID 103 (G): C 174.645 174.645 174.409 0.236 RESID 103 (G): CA 45.653 45.653 45.700 -0.047 RESID 103 (G): H 7.876 7.876 8.099 -0.223 RESID 104 (V): N 120.385 120.385 116.037 4.348 RESID 104 (V): HA 3.886 3.886 4.440 -0.554 RESID 104 (V): C 175.370 175.370 176.178 -0.808 RESID 104 (V): CA 61.915 61.915 60.699 1.216 RESID 104 (V): CB 32.873 32.873 32.422 0.451 RESID 104 (V): H 7.764 7.764 7.158 0.606 RESID 105 (Q): N 124.948 124.948 123.365 1.583 RESID 105 (Q): HA 4.176 4.176 3.856 0.320 RESID 105 (Q): CA 55.699 55.699 58.208 -2.509 RESID 105 (Q): CB 28.826 28.826 27.157 1.669 RESID 105 (Q): H 8.291 8.291 9.229 -0.938 RESID 106 (V): HA 3.509 3.509 3.751 -0.242 RESID 106 (V): CA 64.391 64.391 64.473 -0.082 RESID 106 (V): CB 30.336 30.336 31.705 -1.369 RESID 106 (V): H 8.579 8.579 8.062 0.517 RESID 108 (E): HA 3.638 3.638 4.409 -0.771 RESID 108 (E): CA 59.799 59.799 57.116 2.683 RESID 108 (E): CB 29.305 29.305 31.628 -2.323 RESID 108 (E): H 8.603 8.603 7.602 1.001 RESID 110 (L): HA 4.090 4.090 4.083 0.007 RESID 110 (L): C 177.927 177.927 178.179 -0.252 RESID 110 (L): CA 56.263 56.263 57.245 -0.982 RESID 110 (L): CB 41.992 41.992 41.401 0.591 RESID 111 (L): N 116.789 116.789 117.308 -0.519 RESID 111 (L): HA 4.130 4.130 4.159 -0.029 RESID 111 (L): C 177.641 177.641 177.805 -0.164 RESID 111 (L): CA 55.736 55.736 55.860 -0.124 RESID 111 (L): CB 41.020 41.020 41.873 -0.853 RESID 111 (L): H 7.857 7.857 7.583 0.274 RESID 112 (R): N 119.089 119.089 118.633 0.456 RESID 112 (R): HA 4.211 4.211 4.435 -0.224 RESID 112 (R): C 176.289 176.289 175.286 1.003 RESID 112 (R): CA 55.717 55.717 54.796 0.921 RESID 112 (R): CB 30.340 30.340 29.455 0.885 RESID 112 (R): H 7.568 7.568 7.499 0.069 RESID 113 (A): N 123.800 123.800 124.059 -0.259 RESID 113 (A): HA 4.187 4.187 4.278 -0.091 RESID 113 (A): C 177.826 177.826 177.699 0.127 RESID 113 (A): CA 52.678 52.678 52.270 0.408 RESID 113 (A): CB 18.661 18.661 18.592 0.069 RESID 113 (A): H 7.999 7.999 8.043 -0.044 RESID 114 (Q): N 118.539 118.539 125.561 -7.022 RESID 114 (Q): HA 4.204 4.204 4.360 -0.156 RESID 114 (Q): C 175.858 175.858 175.233 0.625 RESID 114 (Q): CA 55.594 55.594 55.359 0.235 RESID 114 (Q): CB 28.815 28.815 30.045 -1.230 RESID 114 (Q): H 8.175 8.175 8.548 -0.373 RESID 115 (E): N 121.621 121.621 120.553 1.068 RESID 115 (E): HA 4.179 4.179 4.444 -0.265 RESID 115 (E): C 175.680 175.680 175.870 -0.190 RESID 115 (E): CA 55.746 55.746 55.806 -0.060 RESID 115 (E): CB 30.081 30.081 30.087 -0.006 RESID 115 (E): H 8.218 8.218 8.454 -0.236 RESID 116 (A): N 126.459 126.459 127.180 -0.721 RESID 116 (A): HA 4.502 4.502 4.155 0.347 RESID 116 (A): CA 50.149 50.149 51.576 -1.427 RESID 116 (A): CB 17.669 17.669 17.965 -0.296 RESID 116 (A): H 8.315 8.315 8.409 -0.094 RESID 117 (P): HA 4.353 4.353 4.433 -0.080 RESID 117 (P): C 177.623 177.623 177.138 0.485 RESID 117 (P): CA 62.951 62.951 62.778 0.173 RESID 117 (P): CB 31.804 31.804 32.147 -0.343 RESID 118 (G): N 109.255 109.255 114.135 -4.880 RESID 118 (G): C 173.915 173.915 173.764 0.151 RESID 118 (G): CA 45.057 45.057 44.581 0.476 RESID 118 (G): H 8.468 8.468 8.518 -0.050 RESID 119 (Q): N 120.016 120.016 120.535 -0.519 RESID 119 (Q): HA 4.264 4.264 4.651 -0.387 RESID 119 (Q): C 174.735 174.735 174.706 0.029 RESID 119 (Q): CA 55.213 55.213 55.046 0.167 RESID 119 (Q): CB 29.309 29.309 29.427 -0.118 RESID 119 (Q): H 8.132 8.132 7.764 0.368 N HA C CA CB H RESID 6 (D): -3.478 -0.308 ----- -0.203 -1.508 -0.201 RESID 7 (P): ----- -0.479 0.489 0.977 -0.895 ----- RESID 8 (F): -4.543 0.002 0.203 -0.386 -0.602 -0.549 RESID 9 (T): -5.718 0.296 -0.672 -0.136 -0.188 0.113 RESID 10 (M): 2.862 0.283 ----- -3.245 ----- -0.660 RESID 11 (L): ----- -0.162 ----- 0.427 3.000 ----- RESID 12 (P): ----- 0.282 -3.171 -0.758 -0.324 ----- RESID 13 (R): -4.392 -0.150 -1.318 -0.556 0.899 0.343 RESID 14 (L): -0.232 0.061 -0.361 -1.279 -1.061 0.142 RESID 15 (C): -0.047 -0.284 -0.727 1.253 1.956 -0.071 RESID 16 (C): 0.823 -0.526 -1.681 0.744 -0.620 0.283 RESID 17 (L): -1.853 0.092 0.153 1.635 0.628 0.185 RESID 18 (E): -2.452 -0.282 -0.877 0.232 -0.694 -0.543 RESID 19 (K): -4.233 -1.219 0.323 2.684 0.454 -0.592 RESID 20 (G): -3.375 ----- ----- -0.618 ----- -1.616 RESID 21 (P): ----- -0.083 0.667 -0.766 -0.317 ----- RESID 22 (N): 1.322 0.334 1.561 -1.457 -1.521 0.295 RESID 23 (G): 0.452 ----- 2.144 -0.409 ----- -0.026 RESID 24 (Y): 7.337 -0.655 0.174 3.230 0.272 3.330 RESID 25 (G): 4.863 ----- 0.160 1.131 ----- 2.097 RESID 26 (F): -2.600 0.049 -2.463 0.067 -0.270 0.608 RESID 27 (H): -0.857 1.058 0.424 -0.368 -0.155 -0.626 RESID 28 (L): 1.363 0.162 -0.355 -0.683 1.348 0.461 RESID 29 (H): 1.103 0.938 -1.095 -0.014 0.777 0.692 RESID 30 (G): -0.269 ----- -1.115 0.474 ----- 0.159 RESID 31 (E): -3.052 0.177 -1.159 -1.493 1.487 0.521 RESID 32 (K): 0.055 -0.211 1.683 1.953 1.999 -0.100 RESID 33 (G): 1.320 ----- -0.772 -1.259 ----- 0.425 RESID 34 (K): 0.157 -0.072 0.264 -2.026 0.672 -0.400 RESID 35 (L): 2.626 -0.201 0.318 0.470 -0.139 0.786 RESID 36 (G): 0.157 ----- -0.724 0.015 ----- 0.232 RESID 37 (Q): 0.236 -0.339 -0.240 -1.031 -0.353 0.732 RESID 38 (Y): -3.228 0.222 1.091 -1.019 -0.855 -0.248 RESID 39 (I): -1.009 0.166 -0.263 -2.404 -1.154 0.224 RESID 40 (R): -0.127 -0.006 -0.612 -0.441 0.046 -0.061 RESID 41 (L): -1.835 -0.319 0.025 0.063 -1.051 -0.545 RESID 42 (V): 1.383 -0.340 -0.012 0.575 0.134 0.352 RESID 43 (E): 0.556 -0.434 ----- 1.144 -3.788 0.012 RESID 44 (P): ----- 0.198 1.381 -1.049 -0.582 ----- RESID 45 (G): 5.464 ----- -0.092 0.885 ----- 1.579 RESID 46 (S): -2.450 -0.299 ----- 1.422 -0.786 -0.012 RESID 47 (P): ----- -0.094 3.005 1.306 1.162 ----- RESID 48 (A): -4.177 -0.240 -2.187 -0.351 1.769 0.385 RESID 49 (E): 3.768 -0.394 2.521 0.756 0.537 0.198 RESID 50 (K): 1.614 -0.181 -0.443 0.546 -0.442 0.765 RESID 51 (A): -1.452 0.096 0.540 -0.817 1.030 -0.294 RESID 52 (G): -1.629 ----- 1.678 0.229 ----- 0.001 RESID 53 (L): -1.237 -0.669 0.043 0.499 0.420 -0.606 RESID 54 (L): -3.265 -0.130 -0.784 -0.300 1.438 -0.912 RESID 55 (A): -1.804 -0.511 2.520 0.901 -0.125 -0.187 RESID 56 (G): 6.108 ----- 0.816 -0.898 ----- 1.494 RESID 57 (D): 1.625 -0.474 -0.251 1.711 -1.232 0.453 RESID 58 (R): 3.343 -0.467 0.638 0.036 0.543 0.063 RESID 59 (L): -1.330 -0.562 -1.495 0.867 0.286 0.178 RESID 60 (V): 3.569 -0.242 ----- 0.876 0.749 0.732 RESID 61 (E): -3.411 0.397 1.839 -0.674 0.739 -0.151 RESID 62 (V): -2.547 -0.539 -0.449 0.868 -1.704 0.542 RESID 63 (N): 2.598 -0.082 -0.295 -2.718 -1.623 0.333 RESID 64 (G): -1.415 ----- 0.526 0.304 ----- 1.067 RESID 65 (E): -1.674 -0.064 0.151 -0.438 -1.538 -0.198 RESID 66 (N): 1.749 0.100 0.313 1.091 0.660 0.043 RESID 67 (V): -1.086 0.034 0.775 -2.061 -1.013 -0.633 RESID 68 (E): 1.622 -0.204 0.803 1.231 1.482 0.801 RESID 69 (K): -1.540 0.053 0.302 -0.461 -0.067 0.653 RESID 70 (E): -0.674 -0.188 0.358 1.077 1.093 -0.788 RESID 71 (T): 0.270 -0.149 -1.229 -1.804 0.927 0.441 RESID 72 (H): -2.691 -0.800 -1.153 -0.428 -0.984 -0.158 RESID 73 (Q): -3.229 -0.071 0.626 -0.508 -0.413 -0.048 RESID 74 (Q): 1.218 -0.128 0.551 0.196 0.252 -0.015 RESID 75 (V): 2.207 -0.350 -0.462 1.980 -0.101 0.187 RESID 76 (V): 0.656 -0.500 -0.096 0.571 0.318 0.687 RESID 77 (S): -1.678 -0.143 0.110 0.473 -0.637 -0.289 RESID 78 (R): 0.833 -0.112 0.456 0.185 0.570 0.057 RESID 79 (I): -0.365 -0.303 0.494 0.382 -0.426 0.483 RESID 80 (R): -0.656 -0.262 -1.454 0.220 -0.075 0.360 RESID 81 (A): -2.890 -0.044 -0.583 -1.161 0.288 -0.241 RESID 82 (A): 2.405 0.147 -0.731 -1.478 -1.512 -0.407 RESID 83 (L): 6.540 0.139 0.579 0.165 0.588 0.227 RESID 84 (N): 1.163 -0.229 -0.010 1.544 -1.027 0.307 RESID 85 (A): 1.397 -0.475 0.230 1.326 -0.166 0.093 RESID 86 (V): -4.488 0.176 -2.099 0.489 -0.640 0.145 RESID 87 (R): -0.827 0.775 0.506 -1.607 1.087 -0.288 RESID 88 (L): -0.927 0.367 -0.826 -1.312 0.556 0.035 RESID 89 (L): -0.210 0.238 0.740 1.196 -0.774 -0.081 RESID 90 (V): -2.421 0.318 0.628 -1.359 1.744 0.993 RESID 91 (V): -8.792 0.341 0.266 -1.169 -1.045 -0.033 RESID 92 (D): -1.589 0.076 ----- -1.140 -0.793 -0.663 RESID 93 (P): ----- 0.204 1.598 1.083 0.386 ----- RESID 94 (E): 2.315 0.077 1.211 -0.566 0.508 -0.623 RESID 95 (T): 5.217 -0.330 -0.522 -0.433 -1.371 0.542 RESID 96 (D): -1.322 -0.056 0.617 -1.669 0.138 -0.031 RESID 97 (E): -2.103 -0.056 0.110 0.162 -0.394 0.122 RESID 98 (Q): -0.901 -0.090 -0.073 0.100 -0.462 0.272 RESID 99 (L): -0.623 -0.053 0.183 0.381 -1.220 0.198 RESID 100 (Q): 0.823 -0.012 2.171 0.049 -0.019 -0.087 RESID 101 (K): 2.869 -0.211 1.706 1.614 -0.370 0.151 RESID 102 (L): 0.208 -0.430 -0.498 0.234 0.184 0.083 RESID 103 (G): 1.027 ----- 0.236 -0.047 ----- -0.223 RESID 104 (V): 4.348 -0.554 -0.808 1.216 0.451 0.606 RESID 105 (Q): 1.583 0.320 ----- -2.509 1.669 -0.938 RESID 106 (V): ----- -0.242 ----- -0.082 -1.369 0.517 RESID 108 (E): ----- -0.771 ----- 2.683 -2.323 1.001 RESID 110 (L): ----- 0.007 -0.252 -0.982 0.591 ----- RESID 111 (L): -0.519 -0.029 -0.164 -0.124 -0.853 0.274 RESID 112 (R): 0.456 -0.224 1.003 0.921 0.885 0.069 RESID 113 (A): -0.259 -0.091 0.127 0.408 0.069 -0.044 RESID 114 (Q): -7.022 -0.156 0.625 0.235 -1.230 -0.373 RESID 115 (E): 1.068 -0.265 -0.190 -0.060 -0.006 -0.236 RESID 116 (A): -0.721 0.347 ----- -1.427 -0.296 -0.094 RESID 117 (P): ----- -0.080 0.485 0.173 -0.343 ----- RESID 118 (G): -4.880 ----- 0.151 0.476 ----- -0.050 RESID 119 (Q): -0.519 -0.387 0.029 0.167 -0.118 0.368 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 102 Average Difference: 0.299 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 125 Average Difference: 0.090 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 101 Average Difference: -0.091 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 113 Average Difference: 0.007 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 100 Average Difference: 0.057 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 104 Average Difference: -0.143 +/- 0.622 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 117.327 2.274 RESID 5 (I): HA 4.101 4.101 4.912 -0.811 RESID 5 (I): C 175.692 175.692 174.289 1.403 RESID 5 (I): CA 60.746 60.746 59.675 1.071 RESID 5 (I): CB 38.717 38.717 39.981 -1.264 RESID 5 (I): H 8.390 8.390 8.596 -0.206 RESID 6 (D): N 126.481 126.481 120.468 6.013 RESID 6 (D): HA 4.713 4.713 4.880 -0.167 RESID 6 (D): CA 52.304 52.304 52.149 0.155 RESID 6 (D): CB 40.580 40.580 41.896 -1.316 RESID 6 (D): H 8.415 8.415 8.178 0.237 RESID 7 (P): HA 4.194 4.194 4.180 0.014 RESID 7 (P): C 176.460 176.460 177.017 -0.557 RESID 7 (P): CA 63.261 63.261 63.055 0.206 RESID 7 (P): CB 31.612 31.612 32.169 -0.557 RESID 8 (F): N 117.739 117.739 123.507 -5.768 RESID 8 (F): HA 4.587 4.587 4.509 0.078 RESID 8 (F): C 175.623 175.623 176.376 -0.753 RESID 8 (F): CA 57.296 57.296 58.138 -0.842 RESID 8 (F): CB 38.487 38.487 37.601 0.886 RESID 8 (F): H 8.019 8.019 8.698 -0.679 RESID 9 (T): N 112.187 112.187 117.392 -5.205 RESID 9 (T): HA 4.394 4.394 4.387 0.007 RESID 9 (T): C 173.216 173.216 174.888 -1.672 RESID 9 (T): CA 60.973 60.973 61.992 -1.019 RESID 9 (T): CB 69.430 69.430 69.122 0.308 RESID 9 (T): H 7.963 7.963 8.365 -0.402 RESID 10 (M): N 121.050 121.050 122.739 -1.689 RESID 10 (M): HA 4.353 4.353 4.448 -0.095 RESID 10 (M): CA 52.458 52.458 56.165 -3.707 RESID 10 (M): H 7.656 7.656 8.285 -0.629 RESID 11 (L): HA 4.733 4.733 4.933 -0.200 RESID 11 (L): CA 52.556 52.556 50.989 1.567 RESID 11 (L): CB 44.033 44.033 43.130 0.903 RESID 12 (P): HA 4.651 4.651 4.568 0.083 RESID 12 (P): C 173.267 173.267 176.363 -3.096 RESID 12 (P): CA 62.345 62.345 62.272 0.073 RESID 12 (P): CB 31.887 31.887 31.998 -0.111 RESID 13 (R): N 117.934 117.934 124.626 -6.692 RESID 13 (R): HA 4.459 4.459 4.517 -0.058 RESID 13 (R): C 173.541 173.541 175.027 -1.486 RESID 13 (R): CA 54.258 54.258 55.105 -0.847 RESID 13 (R): CB 32.391 32.391 31.104 1.287 RESID 13 (R): H 8.537 8.537 8.117 0.420 RESID 14 (L): N 124.983 124.983 126.793 -1.810 RESID 14 (L): HA 4.821 4.821 4.588 0.233 RESID 14 (L): C 176.077 176.077 176.192 -0.115 RESID 14 (L): CA 53.090 53.090 54.486 -1.396 RESID 14 (L): CB 42.526 42.526 42.550 -0.024 RESID 14 (L): H 8.613 8.613 8.567 0.046 RESID 15 (C): N 127.290 127.290 127.201 0.089 RESID 15 (C): HA 4.615 4.615 4.564 0.051 RESID 15 (C): C 173.593 173.593 174.039 -0.446 RESID 15 (C): CA 57.788 57.788 58.806 -1.018 RESID 15 (C): CB 29.344 29.344 28.266 1.078 RESID 15 (C): H 9.221 9.221 9.130 0.091 RESID 16 (C): N 125.599 125.599 125.995 -0.396 RESID 16 (C): HA 4.658 4.658 5.292 -0.634 RESID 16 (C): C 172.669 172.669 174.316 -1.647 RESID 16 (C): CA 58.083 58.083 57.168 0.915 RESID 16 (C): CB 26.793 26.793 27.315 -0.522 RESID 16 (C): H 9.244 9.244 8.930 0.314 RESID 17 (L): N 125.275 125.275 128.072 -2.797 RESID 17 (L): HA 4.617 4.617 4.662 -0.045 RESID 17 (L): C 176.005 176.005 176.377 -0.372 RESID 17 (L): CA 55.286 55.286 54.033 1.253 RESID 17 (L): CB 44.001 44.001 43.448 0.553 RESID 17 (L): H 8.764 8.764 8.924 -0.160 RESID 18 (E): N 121.631 121.631 124.053 -2.422 RESID 18 (E): HA 4.803 4.803 4.624 0.179 RESID 18 (E): C 175.370 175.370 176.366 -0.996 RESID 18 (E): CA 54.904 54.904 56.397 -1.493 RESID 18 (E): CB 31.355 31.355 30.525 0.830 RESID 18 (E): H 8.258 8.258 8.939 -0.681 RESID 19 (K): N 125.465 125.465 126.100 -0.635 RESID 19 (K): HA 3.084 3.084 4.110 -1.026 RESID 19 (K): C 176.678 176.678 176.780 -0.102 RESID 19 (K): CA 58.801 58.801 55.908 2.893 RESID 19 (K): CB 32.349 32.349 32.326 0.023 RESID 19 (K): H 8.251 8.251 8.608 -0.357 RESID 20 (G): N 113.155 113.155 116.234 -3.079 RESID 20 (G): CA 44.092 44.092 44.492 -0.400 RESID 20 (G): H 7.052 7.052 8.727 -1.675 RESID 21 (P): HA 4.239 4.239 4.308 -0.069 RESID 21 (P): C 177.124 177.124 176.801 0.323 RESID 21 (P): CA 64.310 64.310 64.549 -0.239 RESID 21 (P): CB 31.468 31.468 31.912 -0.444 RESID 22 (N): N 115.282 115.282 113.845 1.437 RESID 22 (N): HA 4.989 4.989 4.698 0.291 RESID 22 (N): C 174.953 174.953 174.099 0.854 RESID 22 (N): CA 51.127 51.127 52.239 -1.112 RESID 22 (N): CB 38.526 38.526 39.584 -1.058 RESID 22 (N): H 8.482 8.482 8.175 0.307 RESID 23 (G): N 107.435 107.435 105.914 1.521 RESID 23 (G): C 174.591 174.591 172.073 2.518 RESID 23 (G): CA 44.540 44.540 45.195 -0.655 RESID 23 (G): H 7.516 7.516 7.500 0.016 RESID 24 (Y): N 127.462 127.462 120.875 6.587 RESID 24 (Y): HA 4.442 4.442 5.096 -0.654 RESID 24 (Y): C 176.712 176.712 176.177 0.535 RESID 24 (Y): CA 60.976 60.976 57.456 3.520 RESID 24 (Y): CB 39.912 39.912 41.157 -1.245 RESID 24 (Y): H 11.731 11.731 8.540 3.191 RESID 25 (G): N 109.114 109.114 105.817 3.297 RESID 25 (G): C 173.539 173.539 173.371 0.168 RESID 25 (G): CA 46.093 46.093 45.154 0.939 RESID 25 (G): H 10.256 10.256 8.460 1.796 RESID 26 (F): N 113.233 113.233 116.379 -3.146 RESID 26 (F): HA 5.691 5.691 5.925 -0.234 RESID 26 (F): C 171.291 171.291 173.913 -2.622 RESID 26 (F): CA 54.734 54.734 54.549 0.185 RESID 26 (F): CB 41.542 41.542 41.917 -0.375 RESID 26 (F): H 7.910 7.910 7.546 0.364 RESID 27 (H): N 119.266 119.266 120.414 -1.148 RESID 27 (H): HA 5.985 5.985 4.861 1.124 RESID 27 (H): C 174.083 174.083 173.789 0.294 RESID 27 (H): CA 54.753 54.753 55.072 -0.319 RESID 27 (H): CB 31.881 31.881 32.153 -0.272 RESID 27 (H): H 8.706 8.706 8.745 -0.039 RESID 28 (L): N 128.190 128.190 127.614 0.576 RESID 28 (L): HA 5.206 5.206 5.015 0.191 RESID 28 (L): C 175.334 175.334 175.282 0.052 RESID 28 (L): CA 53.171 53.171 53.328 -0.157 RESID 28 (L): CB 46.017 46.017 43.097 2.920 RESID 28 (L): H 9.327 9.327 8.802 0.525 RESID 29 (H): N 127.677 127.677 125.805 1.872 RESID 29 (H): HA 5.853 5.853 4.997 0.856 RESID 29 (H): C 172.923 172.923 173.903 -0.980 RESID 29 (H): CA 54.771 54.771 54.383 0.388 RESID 29 (H): CB 33.458 33.458 33.639 -0.181 RESID 29 (H): H 10.290 10.290 9.376 0.914 RESID 30 (G): N 113.160 113.160 111.558 1.602 RESID 30 (G): C 171.943 171.943 172.981 -1.038 RESID 30 (G): CA 44.571 44.571 43.834 0.737 RESID 30 (G): H 8.139 8.139 7.802 0.337 RESID 31 (E): N 120.770 120.770 120.447 0.323 RESID 31 (E): HA 4.439 4.439 4.383 0.056 RESID 31 (E): C 175.805 175.805 177.024 -1.219 RESID 31 (E): CA 54.473 54.473 54.692 -0.219 RESID 31 (E): CB 32.363 32.363 30.936 1.427 RESID 31 (E): H 9.123 9.123 8.153 0.970 RESID 32 (K): N 124.597 124.597 122.923 1.674 RESID 32 (K): HA 4.025 4.025 4.249 -0.224 RESID 32 (K): C 177.819 177.819 175.660 2.159 RESID 32 (K): CA 58.269 58.269 55.888 2.381 RESID 32 (K): CB 31.874 31.874 30.927 0.947 RESID 32 (K): H 8.534 8.534 8.588 -0.054 RESID 33 (G): N 112.481 112.481 108.652 3.829 RESID 33 (G): C 173.451 173.451 173.848 -0.397 RESID 33 (G): CA 45.072 45.072 46.248 -1.176 RESID 33 (G): H 8.855 8.855 7.949 0.906 RESID 34 (K): N 119.731 119.731 119.366 0.365 RESID 34 (K): HA 4.642 4.642 4.800 -0.158 RESID 34 (K): C 176.186 176.186 175.862 0.324 RESID 34 (K): CA 54.265 54.265 55.839 -1.574 RESID 34 (K): CB 34.866 34.866 34.308 0.558 RESID 34 (K): H 7.743 7.743 7.994 -0.251 RESID 35 (L): N 125.255 125.255 122.662 2.593 RESID 35 (L): HA 4.389 4.389 4.521 -0.132 RESID 35 (L): C 177.491 177.491 177.305 0.186 RESID 35 (L): CA 55.200 55.200 54.984 0.216 RESID 35 (L): CB 42.022 42.022 42.105 -0.083 RESID 35 (L): H 8.756 8.756 7.890 0.866 RESID 36 (G): N 112.190 112.190 112.541 -0.351 RESID 36 (G): C 172.397 172.397 173.064 -0.667 RESID 36 (G): CA 44.812 44.812 44.738 0.074 RESID 36 (G): H 8.558 8.558 8.206 0.352 RESID 37 (Q): N 120.566 120.566 120.587 -0.021 RESID 37 (Q): HA 4.956 4.956 5.255 -0.299 RESID 37 (Q): C 174.373 174.373 174.536 -0.163 RESID 37 (Q): CA 53.004 53.004 53.813 -0.809 RESID 37 (Q): CB 29.827 29.827 30.005 -0.178 RESID 37 (Q): H 8.523 8.523 7.741 0.782 RESID 38 (Y): N 119.458 119.458 123.075 -3.617 RESID 38 (Y): HA 5.312 5.312 5.515 -0.203 RESID 38 (Y): C 175.697 175.697 175.011 0.686 RESID 38 (Y): CA 55.754 55.754 56.219 -0.465 RESID 38 (Y): CB 42.509 42.509 43.182 -0.673 RESID 38 (Y): H 9.178 9.178 9.452 -0.274 RESID 39 (I): N 121.489 121.489 122.097 -0.608 RESID 39 (I): HA 4.543 4.543 4.770 -0.227 RESID 39 (I): C 175.660 175.660 176.608 -0.948 RESID 39 (I): CA 58.638 58.638 60.624 -1.986 RESID 39 (I): CB 34.914 34.914 36.807 -1.893 RESID 39 (I): H 9.377 9.377 8.295 1.082 RESID 40 (R): N 129.668 129.668 126.982 2.686 RESID 40 (R): HA 4.315 4.315 4.361 -0.046 RESID 40 (R): C 175.098 175.098 176.074 -0.976 RESID 40 (R): CA 56.915 56.915 56.680 0.235 RESID 40 (R): CB 31.459 31.459 31.354 0.105 RESID 40 (R): H 9.198 9.198 9.223 -0.025 RESID 41 (L): N 116.188 116.188 118.002 -1.814 RESID 41 (L): HA 4.361 4.361 4.664 -0.303 RESID 41 (L): C 174.101 174.101 174.614 -0.513 RESID 41 (L): CA 54.728 54.728 54.582 0.146 RESID 41 (L): CB 45.040 45.040 45.829 -0.789 RESID 41 (L): H 7.256 7.256 7.826 -0.570 RESID 42 (V): N 126.199 126.199 123.565 2.634 RESID 42 (V): HA 4.285 4.285 4.758 -0.473 RESID 42 (V): C 175.715 175.715 175.412 0.303 RESID 42 (V): CA 61.802 61.802 60.675 1.127 RESID 42 (V): CB 32.891 32.891 33.064 -0.173 RESID 42 (V): H 8.833 8.833 8.344 0.489 RESID 43 (E): N 128.308 128.308 128.521 -0.213 RESID 43 (E): HA 4.284 4.284 4.516 -0.232 RESID 43 (E): CA 54.706 54.706 54.264 0.442 RESID 43 (E): CB 27.816 27.816 31.284 -3.468 RESID 43 (E): H 9.018 9.018 8.899 0.119 RESID 44 (P): HA 4.528 4.528 4.289 0.239 RESID 44 (P): C 178.398 178.398 176.927 1.471 RESID 44 (P): CA 63.266 63.266 64.463 -1.197 RESID 44 (P): CB 31.431 31.431 31.878 -0.448 RESID 45 (G): N 113.447 113.447 107.467 5.980 RESID 45 (G): C 173.648 173.648 173.852 -0.204 RESID 45 (G): CA 45.561 45.561 44.607 0.954 RESID 45 (G): H 9.467 9.467 7.980 1.487 RESID 46 (S): N 114.357 114.357 116.613 -2.256 RESID 46 (S): HA 4.713 4.713 5.045 -0.332 RESID 46 (S): CA 57.146 57.146 55.976 1.170 RESID 46 (S): CB 64.398 64.398 64.982 -0.584 RESID 46 (S): H 7.522 7.522 7.635 -0.113 RESID 47 (P): HA 4.340 4.340 4.388 -0.048 RESID 47 (P): C 180.066 180.066 177.265 2.801 RESID 47 (P): CA 65.846 65.846 64.798 1.048 RESID 47 (P): CB 32.881 32.881 31.731 1.150 RESID 48 (A): N 117.519 117.519 121.139 -3.620 RESID 48 (A): HA 3.814 3.814 3.948 -0.134 RESID 48 (A): C 177.106 177.106 179.004 -1.898 RESID 48 (A): CA 55.153 55.153 55.539 -0.387 RESID 48 (A): CB 20.146 20.146 18.574 1.572 RESID 48 (A): H 8.291 8.291 7.765 0.526 RESID 49 (E): N 120.456 120.456 117.140 3.316 RESID 49 (E): HA 3.869 3.869 4.101 -0.232 RESID 49 (E): C 181.226 181.226 178.689 2.537 RESID 49 (E): CA 59.224 59.224 58.590 0.634 RESID 49 (E): CB 29.760 29.760 28.825 0.935 RESID 49 (E): H 8.094 8.094 7.921 0.173 RESID 50 (K): N 121.041 121.041 119.444 1.597 RESID 50 (K): HA 3.967 3.967 4.036 -0.069 RESID 50 (K): C 177.623 177.623 177.834 -0.211 RESID 50 (K): CA 58.783 58.783 58.725 0.058 RESID 50 (K): CB 31.847 31.847 32.291 -0.444 RESID 50 (K): H 8.357 8.357 7.400 0.957 RESID 51 (A): N 117.268 117.268 117.765 -0.497 RESID 51 (A): HA 4.337 4.337 4.122 0.215 RESID 51 (A): C 177.655 177.655 177.332 0.323 RESID 51 (A): CA 52.161 52.161 53.665 -1.504 RESID 51 (A): CB 20.729 20.729 19.610 1.119 RESID 51 (A): H 7.724 7.724 7.754 -0.030 RESID 52 (G): N 103.239 103.239 104.033 -0.794 RESID 52 (G): C 174.931 174.931 174.328 0.603 RESID 52 (G): CA 45.068 45.068 44.610 0.458 RESID 52 (G): H 7.552 7.552 7.645 -0.093 RESID 53 (L): N 120.997 120.997 123.131 -2.134 RESID 53 (L): HA 3.876 3.876 4.041 -0.165 RESID 53 (L): C 174.899 174.899 175.563 -0.664 RESID 53 (L): CA 55.206 55.206 56.481 -1.275 RESID 53 (L): CB 43.550 43.550 42.377 1.173 RESID 53 (L): H 7.403 7.403 7.429 -0.026 RESID 54 (L): N 122.996 122.996 126.609 -3.613 RESID 54 (L): HA 4.542 4.542 4.648 -0.106 RESID 54 (L): C 176.168 176.168 176.746 -0.578 RESID 54 (L): CA 52.995 52.995 52.891 0.104 RESID 54 (L): CB 45.607 45.607 44.530 1.077 RESID 54 (L): H 8.535 8.535 9.412 -0.877 RESID 55 (A): N 122.344 122.344 122.531 -0.187 RESID 55 (A): HA 3.805 3.805 4.453 -0.648 RESID 55 (A): C 179.341 179.341 177.019 2.322 RESID 55 (A): CA 53.015 53.015 52.235 0.780 RESID 55 (A): CB 17.146 17.146 17.445 -0.299 RESID 55 (A): H 8.555 8.555 8.532 0.023 RESID 56 (G): N 112.777 112.777 106.604 6.173 RESID 56 (G): C 174.482 174.482 174.085 0.397 RESID 56 (G): CA 44.184 44.184 44.989 -0.805 RESID 56 (G): H 9.495 9.495 7.714 1.781 RESID 57 (D): N 122.340 122.340 121.066 1.274 RESID 57 (D): HA 4.575 4.575 4.832 -0.257 RESID 57 (D): C 174.582 174.582 174.600 -0.018 RESID 57 (D): CA 55.324 55.324 54.358 0.966 RESID 57 (D): CB 41.985 41.985 42.575 -0.590 RESID 57 (D): H 7.976 7.976 7.534 0.442 RESID 58 (R): N 121.851 121.851 122.237 -0.386 RESID 58 (R): HA 4.275 4.275 4.638 -0.363 RESID 58 (R): C 175.555 175.555 175.127 0.428 RESID 58 (R): CA 54.714 54.714 55.255 -0.541 RESID 58 (R): CB 32.425 32.425 31.325 1.100 RESID 58 (R): H 8.610 8.610 8.288 0.322 RESID 59 (L): N 126.363 126.363 129.090 -2.727 RESID 59 (L): HA 4.106 4.106 4.459 -0.353 RESID 59 (L): C 174.627 174.627 175.109 -0.482 RESID 59 (L): CA 55.236 55.236 55.459 -0.223 RESID 59 (L): CB 43.028 43.028 41.728 1.300 RESID 59 (L): H 8.143 8.143 7.914 0.229 RESID 60 (V): N 124.045 124.045 124.656 -0.611 RESID 60 (V): HA 3.983 3.983 4.006 -0.023 RESID 60 (V): CA 63.831 63.831 65.157 -1.326 RESID 60 (V): CB 33.328 33.328 33.028 0.300 RESID 60 (V): H 8.830 8.830 9.048 -0.218 RESID 61 (E): N 112.667 112.667 115.393 -2.726 RESID 61 (E): HA 5.247 5.247 4.977 0.270 RESID 61 (E): C 175.760 175.760 174.594 1.166 RESID 61 (E): CA 54.229 54.229 54.627 -0.398 RESID 61 (E): CB 34.470 34.470 33.586 0.884 RESID 61 (E): H 7.392 7.392 7.588 -0.196 RESID 62 (V): N 118.225 118.225 120.322 -2.097 RESID 62 (V): HA 4.371 4.371 4.574 -0.203 RESID 62 (V): C 175.624 175.624 175.654 -0.030 RESID 62 (V): CA 60.751 60.751 61.129 -0.378 RESID 62 (V): CB 33.419 33.419 33.769 -0.350 RESID 62 (V): H 8.380 8.380 8.785 -0.405 RESID 63 (N): N 129.457 129.457 127.509 1.948 RESID 63 (N): HA 4.239 4.239 4.330 -0.091 RESID 63 (N): C 175.094 175.094 175.058 0.036 RESID 63 (N): CA 53.686 53.686 54.624 -0.938 RESID 63 (N): CB 36.478 36.478 37.142 -0.664 RESID 63 (N): H 9.930 9.930 9.516 0.414 RESID 64 (G): N 103.246 103.246 102.723 0.523 RESID 64 (G): C 173.319 173.319 173.350 -0.031 RESID 64 (G): CA 45.111 45.111 44.952 0.159 RESID 64 (G): H 9.290 9.290 8.086 1.204 RESID 65 (E): N 119.126 119.126 121.356 -2.230 RESID 65 (E): HA 4.544 4.544 4.558 -0.014 RESID 65 (E): C 175.098 175.098 174.897 0.201 RESID 65 (E): CA 53.736 53.736 54.325 -0.589 RESID 65 (E): CB 30.595 30.595 31.757 -1.162 RESID 65 (E): H 7.565 7.565 7.643 -0.078 RESID 66 (N): N 123.554 123.554 122.083 1.471 RESID 66 (N): HA 4.731 4.731 4.560 0.171 RESID 66 (N): C 176.386 176.386 175.826 0.560 RESID 66 (N): CA 55.267 55.267 54.592 0.675 RESID 66 (N): CB 39.512 39.512 38.937 0.575 RESID 66 (N): H 8.960 8.960 8.885 0.075 RESID 67 (V): N 117.681 117.681 119.003 -1.322 RESID 67 (V): HA 4.567 4.567 4.527 0.040 RESID 67 (V): C 177.518 177.518 176.603 0.915 RESID 67 (V): CA 59.860 59.860 62.538 -2.678 RESID 67 (V): CB 31.309 31.309 33.340 -2.031 RESID 67 (V): H 8.240 8.240 8.690 -0.450 RESID 68 (E): N 122.692 122.692 122.103 0.589 RESID 68 (E): HA 3.924 3.924 4.158 -0.234 RESID 68 (E): C 177.582 177.582 177.123 0.459 RESID 68 (E): CA 60.042 60.042 58.259 1.783 RESID 68 (E): CB 30.867 30.867 28.655 2.212 RESID 68 (E): H 8.579 8.579 7.929 0.650 RESID 69 (K): N 114.612 114.612 117.481 -2.869 RESID 69 (K): HA 4.518 4.518 4.417 0.101 RESID 69 (K): C 176.553 176.553 175.980 0.573 RESID 69 (K): CA 54.763 54.763 55.898 -1.135 RESID 69 (K): CB 31.805 31.805 32.612 -0.807 RESID 69 (K): H 8.743 8.743 8.146 0.597 RESID 70 (E): N 119.969 119.969 120.009 -0.040 RESID 70 (E): HA 4.366 4.366 4.556 -0.190 RESID 70 (E): C 176.404 176.404 175.665 0.739 RESID 70 (E): CA 56.249 56.249 54.947 1.302 RESID 70 (E): CB 31.382 31.382 30.599 0.783 RESID 70 (E): H 6.975 6.975 7.679 -0.704 RESID 71 (T): N 110.273 110.273 108.307 1.966 RESID 71 (T): HA 4.282 4.282 4.507 -0.225 RESID 71 (T): C 174.855 174.855 176.030 -1.175 RESID 71 (T): CA 60.333 60.333 61.030 -0.697 RESID 71 (T): CB 71.349 71.349 70.586 0.763 RESID 71 (T): H 8.671 8.671 8.226 0.445 RESID 72 (H): N 119.968 119.968 122.989 -3.021 RESID 72 (H): HA 3.553 3.553 4.155 -0.602 RESID 72 (H): C 176.331 176.331 177.396 -1.065 RESID 72 (H): CA 60.813 60.813 60.776 0.037 RESID 72 (H): CB 28.810 28.810 29.601 -0.791 RESID 72 (H): H 8.816 8.816 8.852 -0.036 RESID 73 (Q): N 114.321 114.321 117.802 -3.481 RESID 73 (Q): HA 3.821 3.821 3.990 -0.169 RESID 73 (Q): C 179.103 179.103 178.694 0.409 RESID 73 (Q): CA 58.770 58.770 58.896 -0.126 RESID 73 (Q): CB 27.836 27.836 27.861 -0.025 RESID 73 (Q): H 8.626 8.626 8.683 -0.057 RESID 74 (Q): N 120.108 120.108 118.956 1.152 RESID 74 (Q): HA 3.899 3.899 4.052 -0.153 RESID 74 (Q): C 179.352 179.352 178.743 0.609 RESID 74 (Q): CA 58.766 58.766 58.395 0.370 RESID 74 (Q): CB 28.701 28.701 28.428 0.273 RESID 74 (Q): H 7.695 7.695 7.903 -0.208 RESID 75 (V): N 121.568 121.568 120.007 1.561 RESID 75 (V): HA 3.282 3.282 3.599 -0.317 RESID 75 (V): C 177.727 177.727 177.933 -0.206 RESID 75 (V): CA 67.876 67.876 66.543 1.333 RESID 75 (V): CB 30.827 30.827 31.509 -0.682 RESID 75 (V): H 8.219 8.219 7.920 0.299 RESID 76 (V): N 119.965 119.965 119.516 0.449 RESID 76 (V): HA 3.118 3.118 3.510 -0.392 RESID 76 (V): C 178.072 178.072 177.937 0.135 RESID 76 (V): CA 67.384 67.384 66.739 0.645 RESID 76 (V): CB 31.370 31.370 31.087 0.283 RESID 76 (V): H 8.412 8.412 7.560 0.852 RESID 77 (S): N 113.752 113.752 116.065 -2.313 RESID 77 (S): HA 3.993 3.993 4.068 -0.075 RESID 77 (S): C 177.038 177.038 176.541 0.497 RESID 77 (S): CA 62.262 62.262 62.577 -0.315 RESID 77 (S): CB 62.275 62.275 62.901 -0.626 RESID 77 (S): H 8.079 8.079 8.134 -0.055 RESID 78 (R): N 120.883 120.883 120.800 0.083 RESID 78 (R): HA 3.965 3.965 4.041 -0.076 RESID 78 (R): C 179.352 179.352 178.539 0.813 RESID 78 (R): CA 59.252 59.252 59.013 0.239 RESID 78 (R): CB 30.790 30.790 30.166 0.624 RESID 78 (R): H 7.671 7.671 7.535 0.136 RESID 79 (I): N 118.977 118.977 119.467 -0.490 RESID 79 (I): HA 3.470 3.470 3.716 -0.246 RESID 79 (I): C 178.670 178.670 178.096 0.574 RESID 79 (I): CA 65.299 65.299 64.991 0.308 RESID 79 (I): CB 37.464 37.464 37.775 -0.311 RESID 79 (I): H 7.947 7.947 7.813 0.134 RESID 80 (R): N 119.197 119.197 119.349 -0.152 RESID 80 (R): HA 4.078 4.078 4.191 -0.113 RESID 80 (R): C 177.587 177.587 178.691 -1.104 RESID 80 (R): CA 59.267 59.267 59.525 -0.258 RESID 80 (R): CB 29.871 29.871 29.838 0.033 RESID 80 (R): H 8.626 8.626 8.290 0.336 RESID 81 (A): N 119.014 119.014 121.259 -2.245 RESID 81 (A): HA 4.065 4.065 4.226 -0.161 RESID 81 (A): C 177.945 177.945 177.469 0.476 RESID 81 (A): CA 53.214 53.214 52.889 0.325 RESID 81 (A): CB 18.517 18.517 18.447 0.070 RESID 81 (A): H 7.569 7.569 7.503 0.066 RESID 82 (A): N 120.835 120.835 120.586 0.249 RESID 82 (A): HA 4.273 4.273 4.253 0.020 RESID 82 (A): C 177.427 177.427 177.375 0.052 RESID 82 (A): CA 51.901 51.901 52.339 -0.438 RESID 82 (A): CB 18.111 18.111 19.759 -1.648 RESID 82 (A): H 7.115 7.115 7.322 -0.207 RESID 83 (L): N 121.263 121.263 122.818 -1.555 RESID 83 (L): HA 4.057 4.057 4.214 -0.157 RESID 83 (L): C 177.409 177.409 178.143 -0.734 RESID 83 (L): CA 56.741 56.741 56.468 0.273 RESID 83 (L): CB 40.740 40.740 42.199 -1.458 RESID 83 (L): H 8.294 8.294 8.808 -0.514 RESID 84 (N): N 115.770 115.770 115.332 0.438 RESID 84 (N): HA 4.553 4.553 4.703 -0.150 RESID 84 (N): C 173.694 173.694 173.837 -0.143 RESID 84 (N): CA 54.743 54.743 53.320 1.423 RESID 84 (N): CB 39.481 39.481 39.798 -0.317 RESID 84 (N): H 8.640 8.640 8.361 0.279 RESID 85 (A): N 124.521 124.521 121.403 3.118 RESID 85 (A): HA 5.087 5.087 5.248 -0.161 RESID 85 (A): C 175.479 175.479 174.919 0.560 RESID 85 (A): CA 52.153 52.153 51.514 0.639 RESID 85 (A): CB 21.567 21.567 21.400 0.167 RESID 85 (A): H 7.873 7.873 7.579 0.294 RESID 86 (V): N 116.035 116.035 121.962 -5.927 RESID 86 (V): HA 4.598 4.598 4.687 -0.089 RESID 86 (V): C 171.617 171.617 173.689 -2.072 RESID 86 (V): CA 60.246 60.246 59.353 0.893 RESID 86 (V): CB 34.936 34.936 35.556 -0.620 RESID 86 (V): H 8.375 8.375 8.917 -0.542 RESID 87 (R): N 125.113 125.113 128.328 -3.215 RESID 87 (R): HA 5.124 5.124 4.753 0.371 RESID 87 (R): C 175.443 175.443 175.171 0.272 RESID 87 (R): CA 53.954 53.954 54.373 -0.419 RESID 87 (R): CB 31.368 31.368 30.481 0.887 RESID 87 (R): H 8.364 8.364 9.625 -1.261 RESID 88 (L): N 125.068 125.068 125.534 -0.466 RESID 88 (L): HA 5.019 5.019 4.900 0.119 RESID 88 (L): C 173.992 173.992 175.321 -1.329 RESID 88 (L): CA 52.189 52.189 53.679 -1.490 RESID 88 (L): CB 43.415 43.415 43.076 0.339 RESID 88 (L): H 9.182 9.182 9.114 0.068 RESID 89 (L): N 127.397 127.397 128.068 -0.671 RESID 89 (L): HA 5.227 5.227 4.921 0.306 RESID 89 (L): C 175.769 175.769 175.038 0.731 RESID 89 (L): CA 53.724 53.724 53.941 -0.217 RESID 89 (L): CB 42.546 42.546 43.367 -0.821 RESID 89 (L): H 8.591 8.591 8.648 -0.057 RESID 90 (V): N 120.166 120.166 120.842 -0.676 RESID 90 (V): HA 5.445 5.445 5.373 0.072 RESID 90 (V): C 174.200 174.200 173.586 0.614 RESID 90 (V): CA 58.126 58.126 59.145 -1.019 RESID 90 (V): CB 36.971 36.971 35.887 1.084 RESID 90 (V): H 9.062 9.062 8.655 0.407 RESID 91 (V): N 111.939 111.939 120.407 -8.468 RESID 91 (V): HA 4.794 4.794 4.391 0.403 RESID 91 (V): C 174.210 174.210 173.774 0.436 RESID 91 (V): CA 59.026 59.026 59.566 -0.540 RESID 91 (V): CB 35.509 35.509 35.908 -0.399 RESID 91 (V): H 8.121 8.121 7.952 0.169 RESID 92 (D): N 126.604 126.604 127.513 -0.909 RESID 92 (D): HA 4.994 4.994 4.905 0.089 RESID 92 (D): CA 53.200 53.200 54.543 -1.343 RESID 92 (D): CB 39.975 39.975 40.801 -0.826 RESID 92 (D): H 7.857 7.857 8.872 -1.015 RESID 93 (P): HA 4.437 4.437 4.329 0.108 RESID 93 (P): C 179.468 179.468 177.875 1.593 RESID 93 (P): CA 66.369 66.369 65.054 1.315 RESID 93 (P): CB 32.372 32.372 31.999 0.373 RESID 94 (E): N 119.397 119.397 116.870 2.527 RESID 94 (E): HA 4.079 4.079 4.042 0.037 RESID 94 (E): C 179.450 179.450 178.274 1.176 RESID 94 (E): CA 59.302 59.302 59.854 -0.552 RESID 94 (E): CB 28.833 28.833 28.681 0.152 RESID 94 (E): H 8.185 8.185 8.775 -0.590 RESID 95 (T): N 120.938 120.938 116.421 4.517 RESID 95 (T): HA 3.761 3.761 4.095 -0.334 RESID 95 (T): C 175.931 175.931 176.192 -0.261 RESID 95 (T): CA 65.877 65.877 65.717 0.160 RESID 95 (T): CB 67.036 67.036 68.602 -1.566 RESID 95 (T): H 8.387 8.387 7.432 0.955 RESID 96 (D): N 120.544 120.544 122.028 -1.484 RESID 96 (D): HA 4.262 4.262 4.310 -0.048 RESID 96 (D): C 178.452 178.452 177.714 0.738 RESID 96 (D): CA 56.244 56.244 57.916 -1.672 RESID 96 (D): CB 41.033 41.033 40.943 0.090 RESID 96 (D): H 8.462 8.462 8.376 0.086 RESID 97 (E): N 117.133 117.133 119.257 -2.124 RESID 97 (E): HA 3.894 3.894 3.914 -0.020 RESID 97 (E): C 178.833 178.833 178.717 0.116 RESID 97 (E): CA 59.252 59.252 59.311 -0.059 RESID 97 (E): CB 29.283 29.283 29.652 -0.369 RESID 97 (E): H 7.725 7.725 7.631 0.094 RESID 98 (Q): N 118.645 118.645 119.561 -0.916 RESID 98 (Q): HA 4.017 4.017 4.088 -0.071 RESID 98 (Q): C 178.799 178.799 178.459 0.340 RESID 98 (Q): CA 58.287 58.287 58.374 -0.088 RESID 98 (Q): CB 27.844 27.844 28.222 -0.378 RESID 98 (Q): H 7.770 7.770 7.617 0.153 RESID 99 (L): N 119.110 119.110 120.141 -1.031 RESID 99 (L): HA 3.957 3.957 3.941 0.016 RESID 99 (L): C 179.667 179.667 179.241 0.426 RESID 99 (L): CA 57.792 57.792 57.929 -0.137 RESID 99 (L): CB 39.926 39.926 41.248 -1.322 RESID 99 (L): H 8.608 8.608 8.338 0.270 RESID 100 (Q): N 118.449 118.449 117.079 1.370 RESID 100 (Q): HA 4.035 4.035 3.992 0.043 RESID 100 (Q): C 179.787 179.787 178.087 1.700 RESID 100 (Q): CA 58.304 58.304 58.120 0.184 RESID 100 (Q): CB 27.761 27.761 28.231 -0.470 RESID 100 (Q): H 8.234 8.234 8.176 0.058 RESID 101 (K): N 120.180 120.180 117.969 2.211 RESID 101 (K): HA 3.977 3.977 4.121 -0.144 RESID 101 (K): C 178.543 178.543 179.277 -0.734 RESID 101 (K): CA 58.785 58.785 57.828 0.957 RESID 101 (K): CB 31.883 31.883 32.459 -0.577 RESID 101 (K): H 7.828 7.828 7.692 0.136 RESID 102 (L): N 117.630 117.630 116.976 0.654 RESID 102 (L): HA 4.200 4.200 4.138 0.062 RESID 102 (L): C 177.569 177.569 178.428 -0.859 RESID 102 (L): CA 55.217 55.217 55.982 -0.765 RESID 102 (L): CB 43.026 43.026 42.493 0.533 RESID 102 (L): H 7.566 7.566 7.940 -0.374 RESID 103 (G): N 108.792 108.792 106.157 2.635 RESID 103 (G): C 174.645 174.645 175.050 -0.405 RESID 103 (G): CA 45.653 45.653 45.712 -0.059 RESID 103 (G): H 7.876 7.876 8.023 -0.147 RESID 104 (V): N 120.385 120.385 118.997 1.388 RESID 104 (V): HA 3.886 3.886 3.958 -0.072 RESID 104 (V): C 175.370 175.370 176.333 -0.963 RESID 104 (V): CA 61.915 61.915 62.406 -0.491 RESID 104 (V): CB 32.873 32.873 32.528 0.345 RESID 104 (V): H 7.764 7.764 7.229 0.535 RESID 105 (Q): N 124.948 124.948 126.703 -1.755 RESID 105 (Q): HA 4.176 4.176 4.252 -0.076 RESID 105 (Q): CA 55.699 55.699 56.247 -0.548 RESID 105 (Q): CB 28.826 28.826 26.361 2.465 RESID 105 (Q): H 8.291 8.291 8.709 -0.418 RESID 106 (V): HA 3.509 3.509 3.855 -0.346 RESID 106 (V): CA 64.391 64.391 62.717 1.675 RESID 106 (V): CB 30.336 30.336 31.882 -1.546 RESID 106 (V): H 8.579 8.579 7.972 0.607 RESID 108 (E): HA 3.638 3.638 4.354 -0.716 RESID 108 (E): CA 59.799 59.799 58.030 1.769 RESID 108 (E): CB 29.305 29.305 29.932 -0.627 RESID 108 (E): H 8.603 8.603 8.140 0.463 RESID 110 (L): HA 4.090 4.090 4.125 -0.035 RESID 110 (L): C 177.927 177.927 178.398 -0.471 RESID 110 (L): CA 56.263 56.263 57.459 -1.196 RESID 110 (L): CB 41.992 41.992 41.545 0.447 RESID 111 (L): N 116.789 116.789 117.945 -1.156 RESID 111 (L): HA 4.130 4.130 4.152 -0.022 RESID 111 (L): C 177.641 177.641 177.883 -0.242 RESID 111 (L): CA 55.736 55.736 56.373 -0.637 RESID 111 (L): CB 41.020 41.020 41.664 -0.644 RESID 111 (L): H 7.857 7.857 7.653 0.204 RESID 112 (R): N 119.089 119.089 117.130 1.959 RESID 112 (R): HA 4.211 4.211 4.378 -0.167 RESID 112 (R): C 176.289 176.289 175.461 0.828 RESID 112 (R): CA 55.717 55.717 55.242 0.475 RESID 112 (R): CB 30.340 30.340 30.491 -0.151 RESID 112 (R): H 7.568 7.568 7.572 -0.004 RESID 113 (A): N 123.800 123.800 121.405 2.395 RESID 113 (A): HA 4.187 4.187 3.944 0.243 RESID 113 (A): C 177.826 177.826 176.256 1.570 RESID 113 (A): CA 52.678 52.678 52.588 0.090 RESID 113 (A): CB 18.661 18.661 18.333 0.328 RESID 113 (A): H 7.999 7.999 7.469 0.530 RESID 114 (Q): N 118.539 118.539 121.417 -2.878 RESID 114 (Q): HA 4.204 4.204 4.333 -0.129 RESID 114 (Q): C 175.858 175.858 175.231 0.627 RESID 114 (Q): CA 55.594 55.594 55.248 0.346 RESID 114 (Q): CB 28.815 28.815 29.629 -0.814 RESID 114 (Q): H 8.175 8.175 8.374 -0.199 RESID 115 (E): N 121.621 121.621 117.956 3.665 RESID 115 (E): HA 4.179 4.179 4.146 0.033 RESID 115 (E): C 175.680 175.680 174.977 0.703 RESID 115 (E): CA 55.746 55.746 56.412 -0.666 RESID 115 (E): CB 30.081 30.081 29.224 0.857 RESID 115 (E): H 8.218 8.218 8.466 -0.248 RESID 116 (A): N 126.459 126.459 127.191 -0.732 RESID 116 (A): HA 4.502 4.502 4.340 0.162 RESID 116 (A): CA 50.149 50.149 50.851 -0.702 RESID 116 (A): CB 17.669 17.669 19.289 -1.620 RESID 116 (A): H 8.315 8.315 8.244 0.071 RESID 117 (P): HA 4.353 4.353 4.318 0.035 RESID 117 (P): C 177.623 177.623 176.475 1.148 RESID 117 (P): CA 62.951 62.951 63.257 -0.306 RESID 117 (P): CB 31.804 31.804 31.052 0.752 RESID 118 (G): N 109.255 109.255 111.039 -1.784 RESID 118 (G): C 173.915 173.915 174.492 -0.577 RESID 118 (G): CA 45.057 45.057 44.585 0.472 RESID 118 (G): H 8.468 8.468 8.121 0.347 RESID 119 (Q): N 120.016 120.016 123.278 -3.262 RESID 119 (Q): HA 4.264 4.264 4.246 0.018 RESID 119 (Q): C 174.735 174.735 175.894 -1.159 RESID 119 (Q): CA 55.213 55.213 55.314 -0.101 RESID 119 (Q): CB 29.309 29.309 27.052 2.256 RESID 119 (Q): H 8.132 8.132 8.792 -0.660 N HA C CA CB H RESID 6 (D): 6.013 -0.167 ----- 0.155 -1.316 0.237 RESID 7 (P): ----- 0.014 -0.557 0.206 -0.557 ----- RESID 8 (F): -5.768 0.078 -0.753 -0.842 0.886 -0.679 RESID 9 (T): -5.205 0.007 -1.672 -1.019 0.308 -0.402 RESID 10 (M): -1.689 -0.095 ----- -3.707 ----- -0.629 RESID 11 (L): ----- -0.200 ----- 1.567 0.903 ----- RESID 12 (P): ----- 0.083 -3.096 0.073 -0.111 ----- RESID 13 (R): -6.692 -0.058 -1.486 -0.847 1.287 0.420 RESID 14 (L): -1.810 0.233 -0.115 -1.396 -0.024 0.046 RESID 15 (C): 0.089 0.051 -0.446 -1.018 1.078 0.091 RESID 16 (C): -0.396 -0.634 -1.647 0.915 -0.522 0.314 RESID 17 (L): -2.797 -0.045 -0.372 1.253 0.553 -0.160 RESID 18 (E): -2.422 0.179 -0.996 -1.493 0.830 -0.681 RESID 19 (K): -0.635 -1.026 -0.102 2.893 0.023 -0.357 RESID 20 (G): -3.079 ----- ----- -0.400 ----- -1.675 RESID 21 (P): ----- -0.069 0.323 -0.239 -0.444 ----- RESID 22 (N): 1.437 0.291 0.854 -1.112 -1.058 0.307 RESID 23 (G): 1.521 ----- 2.518 -0.655 ----- 0.016 RESID 24 (Y): 6.587 -0.654 0.535 3.520 -1.245 3.191 RESID 25 (G): 3.297 ----- 0.168 0.939 ----- 1.796 RESID 26 (F): -3.146 -0.234 -2.622 0.185 -0.375 0.364 RESID 27 (H): -1.148 1.124 0.294 -0.319 -0.272 -0.039 RESID 28 (L): 0.576 0.191 0.052 -0.157 2.920 0.525 RESID 29 (H): 1.872 0.856 -0.980 0.388 -0.181 0.914 RESID 30 (G): 1.602 ----- -1.038 0.737 ----- 0.337 RESID 31 (E): 0.323 0.056 -1.219 -0.219 1.427 0.970 RESID 32 (K): 1.674 -0.224 2.159 2.381 0.947 -0.054 RESID 33 (G): 3.829 ----- -0.397 -1.176 ----- 0.906 RESID 34 (K): 0.365 -0.158 0.324 -1.574 0.558 -0.251 RESID 35 (L): 2.593 -0.132 0.186 0.216 -0.083 0.866 RESID 36 (G): -0.351 ----- -0.667 0.074 ----- 0.352 RESID 37 (Q): -0.021 -0.299 -0.163 -0.809 -0.178 0.782 RESID 38 (Y): -3.617 -0.203 0.686 -0.465 -0.673 -0.274 RESID 39 (I): -0.608 -0.227 -0.948 -1.986 -1.893 1.082 RESID 40 (R): 2.686 -0.046 -0.976 0.235 0.105 -0.025 RESID 41 (L): -1.814 -0.303 -0.513 0.146 -0.789 -0.570 RESID 42 (V): 2.634 -0.473 0.303 1.127 -0.173 0.489 RESID 43 (E): -0.213 -0.232 ----- 0.442 -3.468 0.119 RESID 44 (P): ----- 0.239 1.471 -1.197 -0.448 ----- RESID 45 (G): 5.980 ----- -0.204 0.954 ----- 1.487 RESID 46 (S): -2.256 -0.332 ----- 1.170 -0.584 -0.113 RESID 47 (P): ----- -0.048 2.801 1.048 1.150 ----- RESID 48 (A): -3.620 -0.134 -1.898 -0.387 1.572 0.526 RESID 49 (E): 3.316 -0.232 2.537 0.634 0.935 0.173 RESID 50 (K): 1.597 -0.069 -0.211 0.058 -0.444 0.957 RESID 51 (A): -0.497 0.215 0.323 -1.504 1.119 -0.030 RESID 52 (G): -0.794 ----- 0.603 0.458 ----- -0.093 RESID 53 (L): -2.134 -0.165 -0.664 -1.275 1.173 -0.026 RESID 54 (L): -3.613 -0.106 -0.578 0.104 1.077 -0.877 RESID 55 (A): -0.187 -0.648 2.322 0.780 -0.299 0.023 RESID 56 (G): 6.173 ----- 0.397 -0.805 ----- 1.781 RESID 57 (D): 1.274 -0.257 -0.018 0.966 -0.590 0.442 RESID 58 (R): -0.386 -0.363 0.428 -0.541 1.100 0.322 RESID 59 (L): -2.727 -0.353 -0.482 -0.223 1.300 0.229 RESID 60 (V): -0.611 -0.023 ----- -1.326 0.300 -0.218 RESID 61 (E): -2.726 0.270 1.166 -0.398 0.884 -0.196 RESID 62 (V): -2.097 -0.203 -0.030 -0.378 -0.350 -0.405 RESID 63 (N): 1.948 -0.091 0.036 -0.938 -0.664 0.414 RESID 64 (G): 0.523 ----- -0.031 0.159 ----- 1.204 RESID 65 (E): -2.230 -0.014 0.201 -0.589 -1.162 -0.078 RESID 66 (N): 1.471 0.171 0.560 0.675 0.575 0.075 RESID 67 (V): -1.322 0.040 0.915 -2.678 -2.031 -0.450 RESID 68 (E): 0.589 -0.234 0.459 1.783 2.212 0.650 RESID 69 (K): -2.869 0.101 0.573 -1.135 -0.807 0.597 RESID 70 (E): -0.040 -0.190 0.739 1.302 0.783 -0.704 RESID 71 (T): 1.966 -0.225 -1.175 -0.697 0.763 0.445 RESID 72 (H): -3.021 -0.602 -1.065 0.037 -0.791 -0.036 RESID 73 (Q): -3.481 -0.169 0.409 -0.126 -0.025 -0.057 RESID 74 (Q): 1.152 -0.153 0.609 0.370 0.273 -0.208 RESID 75 (V): 1.561 -0.317 -0.206 1.333 -0.682 0.299 RESID 76 (V): 0.449 -0.392 0.135 0.645 0.283 0.852 RESID 77 (S): -2.313 -0.075 0.497 -0.315 -0.626 -0.055 RESID 78 (R): 0.083 -0.076 0.813 0.239 0.624 0.136 RESID 79 (I): -0.490 -0.246 0.574 0.308 -0.311 0.134 RESID 80 (R): -0.152 -0.113 -1.104 -0.258 0.033 0.336 RESID 81 (A): -2.245 -0.161 0.476 0.325 0.070 0.066 RESID 82 (A): 0.249 0.020 0.052 -0.438 -1.648 -0.207 RESID 83 (L): -1.555 -0.157 -0.734 0.273 -1.458 -0.514 RESID 84 (N): 0.438 -0.150 -0.143 1.423 -0.317 0.279 RESID 85 (A): 3.118 -0.161 0.560 0.639 0.167 0.294 RESID 86 (V): -5.927 -0.089 -2.072 0.893 -0.620 -0.542 RESID 87 (R): -3.215 0.371 0.272 -0.419 0.887 -1.261 RESID 88 (L): -0.466 0.119 -1.329 -1.490 0.339 0.068 RESID 89 (L): -0.671 0.306 0.731 -0.217 -0.821 -0.057 RESID 90 (V): -0.676 0.072 0.614 -1.019 1.084 0.407 RESID 91 (V): -8.468 0.403 0.436 -0.540 -0.399 0.169 RESID 92 (D): -0.909 0.089 ----- -1.343 -0.826 -1.015 RESID 93 (P): ----- 0.108 1.593 1.315 0.373 ----- RESID 94 (E): 2.527 0.037 1.176 -0.552 0.152 -0.590 RESID 95 (T): 4.517 -0.334 -0.261 0.160 -1.566 0.955 RESID 96 (D): -1.484 -0.048 0.738 -1.672 0.090 0.086 RESID 97 (E): -2.124 -0.020 0.116 -0.059 -0.369 0.094 RESID 98 (Q): -0.916 -0.071 0.340 -0.088 -0.378 0.153 RESID 99 (L): -1.031 0.016 0.426 -0.137 -1.322 0.270 RESID 100 (Q): 1.370 0.043 1.700 0.184 -0.470 0.058 RESID 101 (K): 2.211 -0.144 -0.734 0.957 -0.577 0.136 RESID 102 (L): 0.654 0.062 -0.859 -0.765 0.533 -0.374 RESID 103 (G): 2.635 ----- -0.405 -0.059 ----- -0.147 RESID 104 (V): 1.388 -0.072 -0.963 -0.491 0.345 0.535 RESID 105 (Q): -1.755 -0.076 ----- -0.548 2.465 -0.418 RESID 106 (V): ----- -0.346 ----- 1.675 -1.546 0.607 RESID 108 (E): ----- -0.716 ----- 1.769 -0.627 0.463 RESID 110 (L): ----- -0.035 -0.471 -1.196 0.447 ----- RESID 111 (L): -1.156 -0.022 -0.242 -0.637 -0.644 0.204 RESID 112 (R): 1.959 -0.167 0.828 0.475 -0.151 -0.004 RESID 113 (A): 2.395 0.243 1.570 0.090 0.328 0.530 RESID 114 (Q): -2.878 -0.129 0.627 0.346 -0.814 -0.199 RESID 115 (E): 3.665 0.033 0.703 -0.666 0.857 -0.248 RESID 116 (A): -0.732 0.162 ----- -0.702 -1.620 0.071 RESID 117 (P): ----- 0.035 1.148 -0.306 0.752 ----- RESID 118 (G): -1.784 ----- -0.577 0.472 ----- 0.347 RESID 119 (Q): -3.262 0.018 -1.159 -0.101 2.256 -0.660 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 102 Average Difference: 0.251 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 125 Average Difference: 0.071 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 101 Average Difference: -0.041 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 113 Average Difference: 0.045 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 100 Average Difference: 0.015 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 104 Average Difference: -0.146 +/- 0.639 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 116.801 2.800 RESID 5 (I): HA 4.101 4.101 3.867 0.234 RESID 5 (I): C 175.692 175.692 174.733 0.959 RESID 5 (I): CA 60.746 60.746 61.461 -0.715 RESID 5 (I): CB 38.717 38.717 38.138 0.579 RESID 5 (I): H 8.390 8.390 8.165 0.225 RESID 6 (D): N 126.481 126.481 121.431 5.050 RESID 6 (D): HA 4.713 4.713 5.050 -0.337 RESID 6 (D): CA 52.304 52.304 51.621 0.683 RESID 6 (D): CB 40.580 40.580 43.054 -2.474 RESID 6 (D): H 8.415 8.415 8.338 0.077 RESID 7 (P): HA 4.194 4.194 4.436 -0.242 RESID 7 (P): C 176.460 176.460 176.557 -0.097 RESID 7 (P): CA 63.261 63.261 62.334 0.927 RESID 7 (P): CB 31.612 31.612 32.148 -0.536 RESID 8 (F): N 117.739 117.739 115.971 1.768 RESID 8 (F): HA 4.587 4.587 4.515 0.072 RESID 8 (F): C 175.623 175.623 174.919 0.704 RESID 8 (F): CA 57.296 57.296 57.029 0.267 RESID 8 (F): CB 38.487 38.487 37.375 1.112 RESID 8 (F): H 8.019 8.019 7.998 0.021 RESID 9 (T): N 112.187 112.187 114.950 -2.763 RESID 9 (T): HA 4.394 4.394 4.312 0.082 RESID 9 (T): C 173.216 173.216 175.471 -2.255 RESID 9 (T): CA 60.973 60.973 61.572 -0.599 RESID 9 (T): CB 69.430 69.430 69.960 -0.530 RESID 9 (T): H 7.963 7.963 8.146 -0.183 RESID 10 (M): N 121.050 121.050 120.635 0.415 RESID 10 (M): HA 4.353 4.353 4.116 0.237 RESID 10 (M): CA 52.458 52.458 56.790 -4.332 RESID 10 (M): H 7.656 7.656 8.659 -1.003 RESID 11 (L): HA 4.733 4.733 4.253 0.480 RESID 11 (L): CA 52.556 52.556 54.251 -1.695 RESID 11 (L): CB 44.033 44.033 40.687 3.346 RESID 12 (P): HA 4.651 4.651 4.367 0.284 RESID 12 (P): C 173.267 173.267 176.542 -3.275 RESID 12 (P): CA 62.345 62.345 63.051 -0.706 RESID 12 (P): CB 31.887 31.887 32.076 -0.189 RESID 13 (R): N 117.934 117.934 123.257 -5.323 RESID 13 (R): HA 4.459 4.459 4.504 -0.045 RESID 13 (R): C 173.541 173.541 174.926 -1.385 RESID 13 (R): CA 54.258 54.258 55.165 -0.907 RESID 13 (R): CB 32.391 32.391 30.802 1.589 RESID 13 (R): H 8.537 8.537 8.199 0.338 RESID 14 (L): N 124.983 124.983 125.774 -0.791 RESID 14 (L): HA 4.821 4.821 4.490 0.331 RESID 14 (L): C 176.077 176.077 176.365 -0.288 RESID 14 (L): CA 53.090 53.090 54.108 -1.018 RESID 14 (L): CB 42.526 42.526 43.369 -0.843 RESID 14 (L): H 8.613 8.613 8.596 0.017 RESID 15 (C): N 127.290 127.290 127.194 0.096 RESID 15 (C): HA 4.615 4.615 4.688 -0.073 RESID 15 (C): C 173.593 173.593 174.405 -0.812 RESID 15 (C): CA 57.788 57.788 57.243 0.544 RESID 15 (C): CB 29.344 29.344 27.246 2.098 RESID 15 (C): H 9.221 9.221 9.037 0.184 RESID 16 (C): N 125.599 125.599 125.160 0.439 RESID 16 (C): HA 4.658 4.658 5.179 -0.521 RESID 16 (C): C 172.669 172.669 174.649 -1.980 RESID 16 (C): CA 58.083 58.083 57.161 0.922 RESID 16 (C): CB 26.793 26.793 27.469 -0.676 RESID 16 (C): H 9.244 9.244 8.884 0.360 RESID 17 (L): N 125.275 125.275 127.563 -2.288 RESID 17 (L): HA 4.617 4.617 4.542 0.075 RESID 17 (L): C 176.005 176.005 176.425 -0.420 RESID 17 (L): CA 55.286 55.286 53.911 1.375 RESID 17 (L): CB 44.001 44.001 42.530 1.471 RESID 17 (L): H 8.764 8.764 8.686 0.078 RESID 18 (E): N 121.631 121.631 122.997 -1.366 RESID 18 (E): HA 4.803 4.803 4.828 -0.025 RESID 18 (E): C 175.370 175.370 176.294 -0.924 RESID 18 (E): CA 54.904 54.904 55.496 -0.592 RESID 18 (E): CB 31.355 31.355 31.259 0.096 RESID 18 (E): H 8.258 8.258 8.803 -0.545 RESID 19 (K): N 125.465 125.465 127.305 -1.840 RESID 19 (K): HA 3.084 3.084 4.245 -1.161 RESID 19 (K): C 176.678 176.678 176.545 0.133 RESID 19 (K): CA 58.801 58.801 55.935 2.866 RESID 19 (K): CB 32.349 32.349 31.826 0.523 RESID 19 (K): H 8.251 8.251 8.572 -0.321 RESID 20 (G): N 113.155 113.155 116.232 -3.077 RESID 20 (G): CA 44.092 44.092 44.987 -0.895 RESID 20 (G): H 7.052 7.052 8.839 -1.787 RESID 21 (P): HA 4.239 4.239 4.288 -0.049 RESID 21 (P): C 177.124 177.124 176.827 0.297 RESID 21 (P): CA 64.310 64.310 64.875 -0.565 RESID 21 (P): CB 31.468 31.468 31.834 -0.366 RESID 22 (N): N 115.282 115.282 114.186 1.096 RESID 22 (N): HA 4.989 4.989 4.663 0.326 RESID 22 (N): C 174.953 174.953 173.647 1.306 RESID 22 (N): CA 51.127 51.127 52.569 -1.442 RESID 22 (N): CB 38.526 38.526 40.073 -1.547 RESID 22 (N): H 8.482 8.482 8.114 0.368 RESID 23 (G): N 107.435 107.435 106.303 1.132 RESID 23 (G): C 174.591 174.591 172.007 2.584 RESID 23 (G): CA 44.540 44.540 45.110 -0.570 RESID 23 (G): H 7.516 7.516 7.449 0.067 RESID 24 (Y): N 127.462 127.462 118.888 8.574 RESID 24 (Y): HA 4.442 4.442 5.339 -0.897 RESID 24 (Y): C 176.712 176.712 175.740 0.972 RESID 24 (Y): CA 60.976 60.976 57.174 3.802 RESID 24 (Y): CB 39.912 39.912 41.557 -1.645 RESID 24 (Y): H 11.731 11.731 8.358 3.373 RESID 25 (G): N 109.114 109.114 105.648 3.466 RESID 25 (G): C 173.539 173.539 172.670 0.869 RESID 25 (G): CA 46.093 46.093 45.422 0.670 RESID 25 (G): H 10.256 10.256 8.167 2.089 RESID 26 (F): N 113.233 113.233 115.569 -2.336 RESID 26 (F): HA 5.691 5.691 5.674 0.017 RESID 26 (F): C 171.291 171.291 174.064 -2.773 RESID 26 (F): CA 54.734 54.734 55.190 -0.456 RESID 26 (F): CB 41.542 41.542 41.828 -0.286 RESID 26 (F): H 7.910 7.910 7.386 0.524 RESID 27 (H): N 119.266 119.266 116.461 2.805 RESID 27 (H): HA 5.985 5.985 4.937 1.048 RESID 27 (H): C 174.083 174.083 173.744 0.339 RESID 27 (H): CA 54.753 54.753 53.987 0.766 RESID 27 (H): CB 31.881 31.881 32.142 -0.261 RESID 27 (H): H 8.706 8.706 8.380 0.326 RESID 28 (L): N 128.190 128.190 127.376 0.814 RESID 28 (L): HA 5.206 5.206 5.065 0.141 RESID 28 (L): C 175.334 175.334 175.791 -0.457 RESID 28 (L): CA 53.171 53.171 53.992 -0.821 RESID 28 (L): CB 46.017 46.017 43.112 2.905 RESID 28 (L): H 9.327 9.327 8.987 0.340 RESID 29 (H): N 127.677 127.677 122.249 5.428 RESID 29 (H): HA 5.853 5.853 5.083 0.770 RESID 29 (H): C 172.923 172.923 173.380 -0.457 RESID 29 (H): CA 54.771 54.771 54.005 0.766 RESID 29 (H): CB 33.458 33.458 32.833 0.625 RESID 29 (H): H 10.290 10.290 9.052 1.238 RESID 30 (G): N 113.160 113.160 108.817 4.343 RESID 30 (G): C 171.943 171.943 172.784 -0.841 RESID 30 (G): CA 44.571 44.571 43.978 0.593 RESID 30 (G): H 8.139 8.139 8.145 -0.006 RESID 31 (E): N 120.770 120.770 118.186 2.584 RESID 31 (E): HA 4.439 4.439 4.464 -0.025 RESID 31 (E): C 175.805 175.805 175.892 -0.087 RESID 31 (E): CA 54.473 54.473 54.830 -0.357 RESID 31 (E): CB 32.363 32.363 31.059 1.304 RESID 31 (E): H 9.123 9.123 8.241 0.882 RESID 32 (K): N 124.597 124.597 121.968 2.629 RESID 32 (K): HA 4.025 4.025 4.185 -0.160 RESID 32 (K): C 177.819 177.819 175.614 2.205 RESID 32 (K): CA 58.269 58.269 56.026 2.243 RESID 32 (K): CB 31.874 31.874 31.078 0.796 RESID 32 (K): H 8.534 8.534 8.492 0.042 RESID 33 (G): N 112.481 112.481 111.899 0.582 RESID 33 (G): C 173.451 173.451 173.263 0.188 RESID 33 (G): CA 45.072 45.072 46.067 -0.995 RESID 33 (G): H 8.855 8.855 8.088 0.767 RESID 34 (K): N 119.731 119.731 120.902 -1.171 RESID 34 (K): HA 4.642 4.642 4.533 0.109 RESID 34 (K): C 176.186 176.186 175.743 0.443 RESID 34 (K): CA 54.265 54.265 56.492 -2.227 RESID 34 (K): CB 34.866 34.866 33.472 1.394 RESID 34 (K): H 7.743 7.743 8.412 -0.669 RESID 35 (L): N 125.255 125.255 119.640 5.615 RESID 35 (L): HA 4.389 4.389 4.566 -0.177 RESID 35 (L): C 177.491 177.491 177.690 -0.199 RESID 35 (L): CA 55.200 55.200 55.425 -0.225 RESID 35 (L): CB 42.022 42.022 42.773 -0.750 RESID 35 (L): H 8.756 8.756 7.770 0.986 RESID 36 (G): N 112.190 112.190 109.925 2.265 RESID 36 (G): C 172.397 172.397 172.775 -0.378 RESID 36 (G): CA 44.812 44.812 44.549 0.263 RESID 36 (G): H 8.558 8.558 8.450 0.107 RESID 37 (Q): N 120.566 120.566 118.905 1.661 RESID 37 (Q): HA 4.956 4.956 4.551 0.405 RESID 37 (Q): C 174.373 174.373 174.521 -0.148 RESID 37 (Q): CA 53.004 53.004 54.738 -1.734 RESID 37 (Q): CB 29.827 29.827 29.420 0.407 RESID 37 (Q): H 8.523 8.523 7.653 0.870 RESID 38 (Y): N 119.458 119.458 123.260 -3.802 RESID 38 (Y): HA 5.312 5.312 5.217 0.095 RESID 38 (Y): C 175.697 175.697 175.130 0.567 RESID 38 (Y): CA 55.754 55.754 56.014 -0.260 RESID 38 (Y): CB 42.509 42.509 42.139 0.370 RESID 38 (Y): H 9.178 9.178 8.640 0.538 RESID 39 (I): N 121.489 121.489 123.110 -1.621 RESID 39 (I): HA 4.543 4.543 4.198 0.345 RESID 39 (I): C 175.660 175.660 176.174 -0.514 RESID 39 (I): CA 58.638 58.638 61.566 -2.928 RESID 39 (I): CB 34.914 34.914 36.363 -1.449 RESID 39 (I): H 9.377 9.377 8.632 0.745 RESID 40 (R): N 129.668 129.668 128.464 1.204 RESID 40 (R): HA 4.315 4.315 4.263 0.052 RESID 40 (R): C 175.098 175.098 175.545 -0.447 RESID 40 (R): CA 56.915 56.915 56.745 0.170 RESID 40 (R): CB 31.459 31.459 31.450 0.009 RESID 40 (R): H 9.198 9.198 8.890 0.308 RESID 41 (L): N 116.188 116.188 117.686 -1.498 RESID 41 (L): HA 4.361 4.361 4.494 -0.133 RESID 41 (L): C 174.101 174.101 174.138 -0.037 RESID 41 (L): CA 54.728 54.728 54.585 0.143 RESID 41 (L): CB 45.040 45.040 46.044 -1.004 RESID 41 (L): H 7.256 7.256 7.205 0.051 RESID 42 (V): N 126.199 126.199 123.828 2.371 RESID 42 (V): HA 4.285 4.285 4.470 -0.185 RESID 42 (V): C 175.715 175.715 175.653 0.062 RESID 42 (V): CA 61.802 61.802 60.728 1.073 RESID 42 (V): CB 32.891 32.891 33.025 -0.134 RESID 42 (V): H 8.833 8.833 8.423 0.410 RESID 43 (E): N 128.308 128.308 128.678 -0.370 RESID 43 (E): HA 4.284 4.284 4.715 -0.431 RESID 43 (E): CA 54.706 54.706 53.296 1.410 RESID 43 (E): CB 27.816 27.816 31.215 -3.400 RESID 43 (E): H 9.018 9.018 8.990 0.028 RESID 44 (P): HA 4.528 4.528 4.327 0.201 RESID 44 (P): C 178.398 178.398 177.031 1.367 RESID 44 (P): CA 63.266 63.266 64.306 -1.040 RESID 44 (P): CB 31.431 31.431 31.804 -0.373 RESID 45 (G): N 113.447 113.447 107.565 5.882 RESID 45 (G): C 173.648 173.648 173.812 -0.164 RESID 45 (G): CA 45.561 45.561 44.594 0.967 RESID 45 (G): H 9.467 9.467 8.047 1.420 RESID 46 (S): N 114.357 114.357 116.132 -1.775 RESID 46 (S): HA 4.713 4.713 5.003 -0.290 RESID 46 (S): CA 57.146 57.146 55.754 1.392 RESID 46 (S): CB 64.398 64.398 65.203 -0.805 RESID 46 (S): H 7.522 7.522 7.506 0.016 RESID 47 (P): HA 4.340 4.340 4.445 -0.105 RESID 47 (P): C 180.066 180.066 177.635 2.431 RESID 47 (P): CA 65.846 65.846 64.671 1.175 RESID 47 (P): CB 32.881 32.881 31.826 1.055 RESID 48 (A): N 117.519 117.519 121.987 -4.468 RESID 48 (A): HA 3.814 3.814 3.987 -0.173 RESID 48 (A): C 177.106 177.106 179.193 -2.087 RESID 48 (A): CA 55.153 55.153 55.490 -0.337 RESID 48 (A): CB 20.146 20.146 18.315 1.831 RESID 48 (A): H 8.291 8.291 7.816 0.475 RESID 49 (E): N 120.456 120.456 117.117 3.339 RESID 49 (E): HA 3.869 3.869 4.088 -0.219 RESID 49 (E): C 181.226 181.226 178.611 2.615 RESID 49 (E): CA 59.224 59.224 58.616 0.608 RESID 49 (E): CB 29.760 29.760 28.829 0.931 RESID 49 (E): H 8.094 8.094 8.050 0.044 RESID 50 (K): N 121.041 121.041 119.768 1.273 RESID 50 (K): HA 3.967 3.967 4.086 -0.119 RESID 50 (K): C 177.623 177.623 178.005 -0.382 RESID 50 (K): CA 58.783 58.783 58.489 0.294 RESID 50 (K): CB 31.847 31.847 32.311 -0.464 RESID 50 (K): H 8.357 8.357 7.478 0.879 RESID 51 (A): N 117.268 117.268 118.281 -1.013 RESID 51 (A): HA 4.337 4.337 4.146 0.191 RESID 51 (A): C 177.655 177.655 177.474 0.181 RESID 51 (A): CA 52.161 52.161 53.362 -1.201 RESID 51 (A): CB 20.729 20.729 19.468 1.262 RESID 51 (A): H 7.724 7.724 7.949 -0.225 RESID 52 (G): N 103.239 103.239 104.701 -1.462 RESID 52 (G): C 174.931 174.931 174.272 0.659 RESID 52 (G): CA 45.068 45.068 44.697 0.371 RESID 52 (G): H 7.552 7.552 7.655 -0.103 RESID 53 (L): N 120.997 120.997 122.565 -1.568 RESID 53 (L): HA 3.876 3.876 4.127 -0.251 RESID 53 (L): C 174.899 174.899 175.250 -0.351 RESID 53 (L): CA 55.206 55.206 55.948 -0.742 RESID 53 (L): CB 43.550 43.550 42.431 1.119 RESID 53 (L): H 7.403 7.403 7.511 -0.108 RESID 54 (L): N 122.996 122.996 126.366 -3.370 RESID 54 (L): HA 4.542 4.542 4.612 -0.070 RESID 54 (L): C 176.168 176.168 176.425 -0.257 RESID 54 (L): CA 52.995 52.995 52.578 0.417 RESID 54 (L): CB 45.607 45.607 44.579 1.028 RESID 54 (L): H 8.535 8.535 8.938 -0.404 RESID 55 (A): N 122.344 122.344 123.256 -0.912 RESID 55 (A): HA 3.805 3.805 4.344 -0.539 RESID 55 (A): C 179.341 179.341 177.305 2.036 RESID 55 (A): CA 53.015 53.015 52.542 0.473 RESID 55 (A): CB 17.146 17.146 17.420 -0.274 RESID 55 (A): H 8.555 8.555 8.423 0.132 RESID 56 (G): N 112.777 112.777 110.855 1.922 RESID 56 (G): C 174.482 174.482 174.656 -0.174 RESID 56 (G): CA 44.184 44.184 44.767 -0.583 RESID 56 (G): H 9.495 9.495 7.979 1.516 RESID 57 (D): N 122.340 122.340 123.696 -1.356 RESID 57 (D): HA 4.575 4.575 4.557 0.018 RESID 57 (D): C 174.582 174.582 175.773 -1.191 RESID 57 (D): CA 55.324 55.324 56.364 -1.040 RESID 57 (D): CB 41.985 41.985 41.495 0.490 RESID 57 (D): H 7.976 7.976 7.783 0.193 RESID 58 (R): N 121.851 121.851 121.526 0.325 RESID 58 (R): HA 4.275 4.275 4.842 -0.567 RESID 58 (R): C 175.555 175.555 175.674 -0.119 RESID 58 (R): CA 54.714 54.714 55.646 -0.932 RESID 58 (R): CB 32.425 32.425 31.398 1.027 RESID 58 (R): H 8.610 8.610 8.891 -0.281 RESID 59 (L): N 126.363 126.363 127.173 -0.810 RESID 59 (L): HA 4.106 4.106 4.450 -0.344 RESID 59 (L): C 174.627 174.627 175.370 -0.743 RESID 59 (L): CA 55.236 55.236 55.233 0.003 RESID 59 (L): CB 43.028 43.028 41.769 1.259 RESID 59 (L): H 8.143 8.143 7.837 0.306 RESID 60 (V): N 124.045 124.045 125.534 -1.489 RESID 60 (V): HA 3.983 3.983 3.929 0.054 RESID 60 (V): CA 63.831 63.831 65.362 -1.531 RESID 60 (V): CB 33.328 33.328 32.706 0.622 RESID 60 (V): H 8.830 8.830 9.040 -0.210 RESID 61 (E): N 112.667 112.667 115.777 -3.110 RESID 61 (E): HA 5.247 5.247 5.034 0.213 RESID 61 (E): C 175.760 175.760 174.779 0.981 RESID 61 (E): CA 54.229 54.229 54.312 -0.083 RESID 61 (E): CB 34.470 34.470 32.871 1.599 RESID 61 (E): H 7.392 7.392 7.606 -0.214 RESID 62 (V): N 118.225 118.225 120.400 -2.175 RESID 62 (V): HA 4.371 4.371 4.719 -0.348 RESID 62 (V): C 175.624 175.624 175.778 -0.154 RESID 62 (V): CA 60.751 60.751 60.992 -0.241 RESID 62 (V): CB 33.419 33.419 33.519 -0.100 RESID 62 (V): H 8.380 8.380 8.264 0.116 RESID 63 (N): N 129.457 129.457 127.523 1.934 RESID 63 (N): HA 4.239 4.239 4.274 -0.035 RESID 63 (N): C 175.094 175.094 175.356 -0.262 RESID 63 (N): CA 53.686 53.686 54.627 -0.941 RESID 63 (N): CB 36.478 36.478 36.949 -0.471 RESID 63 (N): H 9.930 9.930 8.973 0.957 RESID 64 (G): N 103.246 103.246 105.793 -2.547 RESID 64 (G): C 173.319 173.319 173.368 -0.049 RESID 64 (G): CA 45.111 45.111 45.124 -0.013 RESID 64 (G): H 9.290 9.290 9.516 -0.226 RESID 65 (E): N 119.126 119.126 121.922 -2.796 RESID 65 (E): HA 4.544 4.544 4.520 0.024 RESID 65 (E): C 175.098 175.098 175.086 0.012 RESID 65 (E): CA 53.736 53.736 54.243 -0.507 RESID 65 (E): CB 30.595 30.595 31.536 -0.941 RESID 65 (E): H 7.565 7.565 7.582 -0.017 RESID 66 (N): N 123.554 123.554 123.174 0.380 RESID 66 (N): HA 4.731 4.731 4.720 0.011 RESID 66 (N): C 176.386 176.386 176.193 0.193 RESID 66 (N): CA 55.267 55.267 53.825 1.442 RESID 66 (N): CB 39.512 39.512 38.745 0.767 RESID 66 (N): H 8.960 8.960 8.873 0.087 RESID 67 (V): N 117.681 117.681 119.127 -1.446 RESID 67 (V): HA 4.567 4.567 4.532 0.035 RESID 67 (V): C 177.518 177.518 177.100 0.418 RESID 67 (V): CA 59.860 59.860 61.977 -2.117 RESID 67 (V): CB 31.309 31.309 31.953 -0.644 RESID 67 (V): H 8.240 8.240 8.481 -0.241 RESID 68 (E): N 122.692 122.692 122.214 0.478 RESID 68 (E): HA 3.924 3.924 3.998 -0.073 RESID 68 (E): C 177.582 177.582 177.126 0.456 RESID 68 (E): CA 60.042 60.042 59.780 0.262 RESID 68 (E): CB 30.867 30.867 29.257 1.610 RESID 68 (E): H 8.579 8.579 7.746 0.833 RESID 69 (K): N 114.612 114.612 114.779 -0.167 RESID 69 (K): HA 4.518 4.518 4.351 0.167 RESID 69 (K): C 176.553 176.553 176.341 0.212 RESID 69 (K): CA 54.763 54.763 55.143 -0.380 RESID 69 (K): CB 31.805 31.805 32.093 -0.288 RESID 69 (K): H 8.743 8.743 8.045 0.698 RESID 70 (E): N 119.969 119.969 119.782 0.187 RESID 70 (E): HA 4.366 4.366 4.390 -0.024 RESID 70 (E): C 176.404 176.404 176.012 0.392 RESID 70 (E): CA 56.249 56.249 55.713 0.536 RESID 70 (E): CB 31.382 31.382 30.395 0.987 RESID 70 (E): H 6.975 6.975 7.395 -0.420 RESID 71 (T): N 110.273 110.273 108.728 1.545 RESID 71 (T): HA 4.282 4.282 4.331 -0.049 RESID 71 (T): C 174.855 174.855 175.615 -0.760 RESID 71 (T): CA 60.333 60.333 62.019 -1.686 RESID 71 (T): CB 71.349 71.349 70.040 1.309 RESID 71 (T): H 8.671 8.671 8.095 0.576 RESID 72 (H): N 119.968 119.968 123.145 -3.177 RESID 72 (H): HA 3.553 3.553 4.213 -0.660 RESID 72 (H): C 176.331 176.331 177.186 -0.855 RESID 72 (H): CA 60.813 60.813 61.300 -0.487 RESID 72 (H): CB 28.810 28.810 30.052 -1.242 RESID 72 (H): H 8.816 8.816 8.988 -0.172 RESID 73 (Q): N 114.321 114.321 117.873 -3.552 RESID 73 (Q): HA 3.821 3.821 3.946 -0.125 RESID 73 (Q): C 179.103 179.103 178.373 0.730 RESID 73 (Q): CA 58.770 58.770 59.171 -0.401 RESID 73 (Q): CB 27.836 27.836 28.368 -0.532 RESID 73 (Q): H 8.626 8.626 8.649 -0.023 RESID 74 (Q): N 120.108 120.108 118.858 1.250 RESID 74 (Q): HA 3.899 3.899 4.086 -0.187 RESID 74 (Q): C 179.352 179.352 178.777 0.575 RESID 74 (Q): CA 58.766 58.766 58.305 0.461 RESID 74 (Q): CB 28.701 28.701 28.635 0.066 RESID 74 (Q): H 7.695 7.695 7.647 0.048 RESID 75 (V): N 121.568 121.568 120.385 1.183 RESID 75 (V): HA 3.282 3.282 3.599 -0.317 RESID 75 (V): C 177.727 177.727 178.059 -0.332 RESID 75 (V): CA 67.876 67.876 66.450 1.426 RESID 75 (V): CB 30.827 30.827 31.404 -0.577 RESID 75 (V): H 8.219 8.219 8.360 -0.141 RESID 76 (V): N 119.965 119.965 119.312 0.653 RESID 76 (V): HA 3.118 3.118 3.574 -0.456 RESID 76 (V): C 178.072 178.072 178.247 -0.175 RESID 76 (V): CA 67.384 67.384 66.120 1.264 RESID 76 (V): CB 31.370 31.370 30.568 0.802 RESID 76 (V): H 8.412 8.412 7.664 0.748 RESID 77 (S): N 113.752 113.752 115.997 -2.245 RESID 77 (S): HA 3.993 3.993 4.122 -0.129 RESID 77 (S): C 177.038 177.038 176.759 0.279 RESID 77 (S): CA 62.262 62.262 62.202 0.060 RESID 77 (S): CB 62.275 62.275 62.814 -0.539 RESID 77 (S): H 8.079 8.079 8.082 -0.003 RESID 78 (R): N 120.883 120.883 121.518 -0.635 RESID 78 (R): HA 3.965 3.965 4.036 -0.071 RESID 78 (R): C 179.352 179.352 178.775 0.577 RESID 78 (R): CA 59.252 59.252 59.245 0.007 RESID 78 (R): CB 30.790 30.790 30.201 0.589 RESID 78 (R): H 7.671 7.671 7.659 0.012 RESID 79 (I): N 118.977 118.977 119.534 -0.557 RESID 79 (I): HA 3.470 3.470 3.736 -0.266 RESID 79 (I): C 178.670 178.670 178.092 0.578 RESID 79 (I): CA 65.299 65.299 64.829 0.470 RESID 79 (I): CB 37.464 37.464 37.612 -0.148 RESID 79 (I): H 7.947 7.947 7.618 0.329 RESID 80 (R): N 119.197 119.197 118.976 0.221 RESID 80 (R): HA 4.078 4.078 4.147 -0.069 RESID 80 (R): C 177.587 177.587 177.907 -0.320 RESID 80 (R): CA 59.267 59.267 58.873 0.393 RESID 80 (R): CB 29.871 29.871 30.003 -0.133 RESID 80 (R): H 8.626 8.626 8.162 0.464 RESID 81 (A): N 119.014 119.014 120.387 -1.373 RESID 81 (A): HA 4.065 4.065 4.240 -0.175 RESID 81 (A): C 177.945 177.945 177.652 0.293 RESID 81 (A): CA 53.214 53.214 52.727 0.487 RESID 81 (A): CB 18.517 18.517 18.884 -0.367 RESID 81 (A): H 7.569 7.569 7.490 0.079 RESID 82 (A): N 120.835 120.835 120.173 0.662 RESID 82 (A): HA 4.273 4.273 4.234 0.039 RESID 82 (A): C 177.427 177.427 177.164 0.263 RESID 82 (A): CA 51.901 51.901 52.080 -0.179 RESID 82 (A): CB 18.111 18.111 19.884 -1.773 RESID 82 (A): H 7.115 7.115 7.331 -0.216 RESID 83 (L): N 121.263 121.263 124.739 -3.476 RESID 83 (L): HA 4.057 4.057 4.113 -0.056 RESID 83 (L): C 177.409 177.409 178.930 -1.521 RESID 83 (L): CA 56.741 56.741 57.782 -1.041 RESID 83 (L): CB 40.740 40.740 42.081 -1.341 RESID 83 (L): H 8.294 8.294 8.908 -0.614 RESID 84 (N): N 115.770 115.770 116.882 -1.112 RESID 84 (N): HA 4.553 4.553 4.845 -0.292 RESID 84 (N): C 173.694 173.694 174.198 -0.504 RESID 84 (N): CA 54.743 54.743 54.256 0.487 RESID 84 (N): CB 39.481 39.481 40.251 -0.770 RESID 84 (N): H 8.640 8.640 8.329 0.311 RESID 85 (A): N 124.521 124.521 121.463 3.058 RESID 85 (A): HA 5.087 5.087 5.611 -0.524 RESID 85 (A): C 175.479 175.479 176.204 -0.725 RESID 85 (A): CA 52.153 52.153 50.411 1.742 RESID 85 (A): CB 21.567 21.567 21.705 -0.138 RESID 85 (A): H 7.873 7.873 7.660 0.213 RESID 86 (V): N 116.035 116.035 121.955 -5.920 RESID 86 (V): HA 4.598 4.598 4.492 0.106 RESID 86 (V): C 171.617 171.617 173.863 -2.246 RESID 86 (V): CA 60.246 60.246 59.571 0.675 RESID 86 (V): CB 34.936 34.936 35.646 -0.710 RESID 86 (V): H 8.375 8.375 8.466 -0.091 RESID 87 (R): N 125.113 125.113 128.096 -2.983 RESID 87 (R): HA 5.124 5.124 4.559 0.565 RESID 87 (R): C 175.443 175.443 175.032 0.411 RESID 87 (R): CA 53.954 53.954 55.234 -1.280 RESID 87 (R): CB 31.368 31.368 29.718 1.650 RESID 87 (R): H 8.364 8.364 8.695 -0.331 RESID 88 (L): N 125.068 125.068 126.604 -1.536 RESID 88 (L): HA 5.019 5.019 5.063 -0.044 RESID 88 (L): C 173.992 173.992 175.373 -1.381 RESID 88 (L): CA 52.189 52.189 53.112 -0.923 RESID 88 (L): CB 43.415 43.415 44.098 -0.683 RESID 88 (L): H 9.182 9.182 8.962 0.220 RESID 89 (L): N 127.397 127.397 127.553 -0.156 RESID 89 (L): HA 5.227 5.227 5.004 0.223 RESID 89 (L): C 175.769 175.769 175.158 0.611 RESID 89 (L): CA 53.724 53.724 53.227 0.497 RESID 89 (L): CB 42.546 42.546 43.073 -0.527 RESID 89 (L): H 8.591 8.591 8.205 0.386 RESID 90 (V): N 120.166 120.166 122.268 -2.102 RESID 90 (V): HA 5.445 5.445 5.456 -0.011 RESID 90 (V): C 174.200 174.200 173.930 0.270 RESID 90 (V): CA 58.126 58.126 59.386 -1.260 RESID 90 (V): CB 36.971 36.971 35.176 1.795 RESID 90 (V): H 9.062 9.062 8.151 0.911 RESID 91 (V): N 111.939 111.939 115.399 -3.460 RESID 91 (V): HA 4.794 4.794 4.690 0.104 RESID 91 (V): C 174.210 174.210 174.450 -0.240 RESID 91 (V): CA 59.026 59.026 59.314 -0.288 RESID 91 (V): CB 35.509 35.509 35.478 0.031 RESID 91 (V): H 8.121 8.121 8.108 0.013 RESID 92 (D): N 126.604 126.604 125.421 1.183 RESID 92 (D): HA 4.994 4.994 4.836 0.158 RESID 92 (D): CA 53.200 53.200 53.973 -0.773 RESID 92 (D): CB 39.975 39.975 40.726 -0.751 RESID 92 (D): H 7.857 7.857 8.625 -0.768 RESID 93 (P): HA 4.437 4.437 4.146 0.291 RESID 93 (P): C 179.468 179.468 178.068 1.400 RESID 93 (P): CA 66.369 66.369 65.895 0.474 RESID 93 (P): CB 32.372 32.372 31.812 0.560 RESID 94 (E): N 119.397 119.397 114.308 5.089 RESID 94 (E): HA 4.079 4.079 4.463 -0.384 RESID 94 (E): C 179.450 179.450 178.680 0.770 RESID 94 (E): CA 59.302 59.302 59.498 -0.196 RESID 94 (E): CB 28.833 28.833 28.186 0.647 RESID 94 (E): H 8.185 8.185 8.946 -0.761 RESID 95 (T): N 120.938 120.938 117.930 3.008 RESID 95 (T): HA 3.761 3.761 4.030 -0.269 RESID 95 (T): C 175.931 175.931 176.217 -0.286 RESID 95 (T): CA 65.877 65.877 66.585 -0.708 RESID 95 (T): CB 67.036 67.036 68.619 -1.583 RESID 95 (T): H 8.387 8.387 7.475 0.912 RESID 96 (D): N 120.544 120.544 121.627 -1.083 RESID 96 (D): HA 4.262 4.262 4.332 -0.070 RESID 96 (D): C 178.452 178.452 178.034 0.418 RESID 96 (D): CA 56.244 56.244 57.773 -1.528 RESID 96 (D): CB 41.033 41.033 40.913 0.120 RESID 96 (D): H 8.462 8.462 8.146 0.316 RESID 97 (E): N 117.133 117.133 118.314 -1.181 RESID 97 (E): HA 3.894 3.894 3.958 -0.064 RESID 97 (E): C 178.833 178.833 178.779 0.054 RESID 97 (E): CA 59.252 59.252 59.231 0.021 RESID 97 (E): CB 29.283 29.283 29.393 -0.110 RESID 97 (E): H 7.725 7.725 7.612 0.113 RESID 98 (Q): N 118.645 118.645 118.657 -0.012 RESID 98 (Q): HA 4.017 4.017 4.191 -0.174 RESID 98 (Q): C 178.799 178.799 178.486 0.313 RESID 98 (Q): CA 58.287 58.287 58.084 0.203 RESID 98 (Q): CB 27.844 27.844 28.262 -0.418 RESID 98 (Q): H 7.770 7.770 7.595 0.175 RESID 99 (L): N 119.110 119.110 120.185 -1.075 RESID 99 (L): HA 3.957 3.957 4.150 -0.193 RESID 99 (L): C 179.667 179.667 179.614 0.053 RESID 99 (L): CA 57.792 57.792 57.911 -0.119 RESID 99 (L): CB 39.926 39.926 41.463 -1.537 RESID 99 (L): H 8.608 8.608 8.360 0.248 RESID 100 (Q): N 118.449 118.449 117.501 0.948 RESID 100 (Q): HA 4.035 4.035 4.011 0.024 RESID 100 (Q): C 179.787 179.787 177.320 2.467 RESID 100 (Q): CA 58.304 58.304 58.424 -0.120 RESID 100 (Q): CB 27.761 27.761 28.140 -0.379 RESID 100 (Q): H 8.234 8.234 8.603 -0.369 RESID 101 (K): N 120.180 120.180 117.244 2.936 RESID 101 (K): HA 3.977 3.977 4.178 -0.201 RESID 101 (K): C 178.543 178.543 178.161 0.382 RESID 101 (K): CA 58.785 58.785 57.068 1.717 RESID 101 (K): CB 31.883 31.883 32.116 -0.233 RESID 101 (K): H 7.828 7.828 7.664 0.164 RESID 102 (L): N 117.630 117.630 119.355 -1.725 RESID 102 (L): HA 4.200 4.200 4.248 -0.048 RESID 102 (L): C 177.569 177.569 179.222 -1.653 RESID 102 (L): CA 55.217 55.217 56.574 -1.357 RESID 102 (L): CB 43.026 43.026 42.517 0.509 RESID 102 (L): H 7.566 7.566 7.650 -0.084 RESID 103 (G): N 108.792 108.792 105.348 3.444 RESID 103 (G): C 174.645 174.645 174.822 -0.177 RESID 103 (G): CA 45.653 45.653 45.982 -0.329 RESID 103 (G): H 7.876 7.876 8.225 -0.349 RESID 104 (V): N 120.385 120.385 121.811 -1.426 RESID 104 (V): HA 3.886 3.886 3.976 -0.090 RESID 104 (V): C 175.370 175.370 175.274 0.096 RESID 104 (V): CA 61.915 61.915 61.294 0.621 RESID 104 (V): CB 32.873 32.873 29.996 2.877 RESID 104 (V): H 7.764 7.764 7.764 0.000 RESID 105 (Q): N 124.948 124.948 118.943 6.005 RESID 105 (Q): HA 4.176 4.176 3.844 0.332 RESID 105 (Q): CA 55.699 55.699 56.768 -1.069 RESID 105 (Q): CB 28.826 28.826 27.481 1.345 RESID 105 (Q): H 8.291 8.291 7.783 0.508 RESID 106 (V): HA 3.509 3.509 3.692 -0.183 RESID 106 (V): CA 64.391 64.391 62.723 1.668 RESID 106 (V): CB 30.336 30.336 31.610 -1.274 RESID 106 (V): H 8.579 8.579 8.058 0.521 RESID 108 (E): HA 3.638 3.638 4.442 -0.804 RESID 108 (E): CA 59.799 59.799 56.651 3.148 RESID 108 (E): CB 29.305 29.305 32.218 -2.913 RESID 108 (E): H 8.603 8.603 7.925 0.678 RESID 110 (L): HA 4.090 4.090 4.117 -0.027 RESID 110 (L): C 177.927 177.927 179.010 -1.083 RESID 110 (L): CA 56.263 56.263 55.605 0.658 RESID 110 (L): CB 41.992 41.992 40.546 1.446 RESID 111 (L): N 116.789 116.789 119.429 -2.640 RESID 111 (L): HA 4.130 4.130 4.146 -0.016 RESID 111 (L): C 177.641 177.641 177.744 -0.103 RESID 111 (L): CA 55.736 55.736 56.970 -1.234 RESID 111 (L): CB 41.020 41.020 41.910 -0.889 RESID 111 (L): H 7.857 7.857 7.701 0.156 RESID 112 (R): N 119.089 119.089 116.601 2.488 RESID 112 (R): HA 4.211 4.211 4.550 -0.339 RESID 112 (R): C 176.289 176.289 175.054 1.235 RESID 112 (R): CA 55.717 55.717 54.517 1.200 RESID 112 (R): CB 30.340 30.340 28.829 1.511 RESID 112 (R): H 7.568 7.568 7.488 0.080 RESID 113 (A): N 123.800 123.800 123.089 0.711 RESID 113 (A): HA 4.187 4.187 4.466 -0.279 RESID 113 (A): C 177.826 177.826 177.077 0.749 RESID 113 (A): CA 52.678 52.678 51.422 1.256 RESID 113 (A): CB 18.661 18.661 20.229 -1.568 RESID 113 (A): H 7.999 7.999 7.671 0.328 RESID 114 (Q): N 118.539 118.539 119.002 -0.463 RESID 114 (Q): HA 4.204 4.204 4.528 -0.324 RESID 114 (Q): C 175.858 175.858 175.489 0.369 RESID 114 (Q): CA 55.594 55.594 55.103 0.491 RESID 114 (Q): CB 28.815 28.815 29.602 -0.787 RESID 114 (Q): H 8.175 8.175 8.220 -0.045 RESID 115 (E): N 121.621 121.621 119.455 2.166 RESID 115 (E): HA 4.179 4.179 4.128 0.051 RESID 115 (E): C 175.680 175.680 174.543 1.137 RESID 115 (E): CA 55.746 55.746 56.124 -0.378 RESID 115 (E): CB 30.081 30.081 29.910 0.171 RESID 115 (E): H 8.218 8.218 8.473 -0.255 RESID 116 (A): N 126.459 126.459 128.370 -1.911 RESID 116 (A): HA 4.502 4.502 4.696 -0.194 RESID 116 (A): CA 50.149 50.149 50.485 -0.336 RESID 116 (A): CB 17.669 17.669 19.440 -1.771 RESID 116 (A): H 8.315 8.315 8.313 0.002 RESID 117 (P): HA 4.353 4.353 4.620 -0.267 RESID 117 (P): C 177.623 177.623 176.061 1.562 RESID 117 (P): CA 62.951 62.951 62.629 0.322 RESID 117 (P): CB 31.804 31.804 31.932 -0.128 RESID 118 (G): N 109.255 109.255 111.508 -2.253 RESID 118 (G): C 173.915 173.915 173.422 0.493 RESID 118 (G): CA 45.057 45.057 45.380 -0.324 RESID 118 (G): H 8.468 8.468 8.143 0.325 RESID 119 (Q): N 120.016 120.016 121.989 -1.973 RESID 119 (Q): HA 4.264 4.264 4.898 -0.634 RESID 119 (Q): C 174.735 174.735 175.509 -0.774 RESID 119 (Q): CA 55.213 55.213 55.396 -0.183 RESID 119 (Q): CB 29.309 29.309 28.805 0.504 RESID 119 (Q): H 8.132 8.132 8.527 -0.395 N HA C CA CB H RESID 6 (D): 5.050 -0.337 ----- 0.683 -2.474 0.077 RESID 7 (P): ----- -0.242 -0.097 0.927 -0.536 ----- RESID 8 (F): 1.768 0.072 0.704 0.267 1.112 0.021 RESID 9 (T): -2.763 0.082 -2.255 -0.599 -0.530 -0.183 RESID 10 (M): 0.415 0.237 ----- -4.332 ----- -1.003 RESID 11 (L): ----- 0.480 ----- -1.695 3.346 ----- RESID 12 (P): ----- 0.284 -3.275 -0.706 -0.189 ----- RESID 13 (R): -5.323 -0.045 -1.385 -0.907 1.589 0.338 RESID 14 (L): -0.791 0.331 -0.288 -1.018 -0.843 0.017 RESID 15 (C): 0.096 -0.073 -0.812 0.544 2.098 0.184 RESID 16 (C): 0.439 -0.521 -1.980 0.922 -0.676 0.360 RESID 17 (L): -2.288 0.075 -0.420 1.375 1.471 0.078 RESID 18 (E): -1.366 -0.025 -0.924 -0.592 0.096 -0.545 RESID 19 (K): -1.840 -1.161 0.133 2.866 0.523 -0.321 RESID 20 (G): -3.077 ----- ----- -0.895 ----- -1.787 RESID 21 (P): ----- -0.049 0.297 -0.565 -0.366 ----- RESID 22 (N): 1.096 0.326 1.306 -1.442 -1.547 0.368 RESID 23 (G): 1.132 ----- 2.584 -0.570 ----- 0.067 RESID 24 (Y): 8.574 -0.897 0.972 3.802 -1.645 3.373 RESID 25 (G): 3.466 ----- 0.869 0.670 ----- 2.089 RESID 26 (F): -2.336 0.017 -2.773 -0.456 -0.286 0.524 RESID 27 (H): 2.805 1.048 0.339 0.766 -0.261 0.326 RESID 28 (L): 0.814 0.141 -0.457 -0.821 2.905 0.340 RESID 29 (H): 5.428 0.770 -0.457 0.766 0.625 1.238 RESID 30 (G): 4.343 ----- -0.841 0.593 ----- -0.006 RESID 31 (E): 2.584 -0.025 -0.087 -0.357 1.304 0.882 RESID 32 (K): 2.629 -0.160 2.205 2.243 0.796 0.042 RESID 33 (G): 0.582 ----- 0.188 -0.995 ----- 0.767 RESID 34 (K): -1.171 0.109 0.443 -2.227 1.394 -0.669 RESID 35 (L): 5.615 -0.177 -0.199 -0.225 -0.750 0.986 RESID 36 (G): 2.265 ----- -0.378 0.263 ----- 0.107 RESID 37 (Q): 1.661 0.405 -0.148 -1.734 0.407 0.870 RESID 38 (Y): -3.802 0.095 0.567 -0.260 0.370 0.538 RESID 39 (I): -1.621 0.345 -0.514 -2.928 -1.449 0.745 RESID 40 (R): 1.204 0.052 -0.447 0.170 0.009 0.308 RESID 41 (L): -1.498 -0.133 -0.037 0.143 -1.004 0.051 RESID 42 (V): 2.371 -0.185 0.062 1.073 -0.134 0.410 RESID 43 (E): -0.370 -0.431 ----- 1.410 -3.400 0.028 RESID 44 (P): ----- 0.201 1.367 -1.040 -0.373 ----- RESID 45 (G): 5.882 ----- -0.164 0.967 ----- 1.420 RESID 46 (S): -1.775 -0.290 ----- 1.392 -0.805 0.016 RESID 47 (P): ----- -0.105 2.431 1.175 1.055 ----- RESID 48 (A): -4.468 -0.173 -2.087 -0.337 1.831 0.475 RESID 49 (E): 3.339 -0.219 2.615 0.608 0.931 0.044 RESID 50 (K): 1.273 -0.119 -0.382 0.294 -0.464 0.879 RESID 51 (A): -1.013 0.191 0.181 -1.201 1.262 -0.225 RESID 52 (G): -1.462 ----- 0.659 0.371 ----- -0.103 RESID 53 (L): -1.568 -0.251 -0.351 -0.742 1.119 -0.108 RESID 54 (L): -3.370 -0.070 -0.257 0.417 1.028 -0.404 RESID 55 (A): -0.912 -0.539 2.036 0.473 -0.274 0.132 RESID 56 (G): 1.922 ----- -0.174 -0.583 ----- 1.516 RESID 57 (D): -1.356 0.018 -1.191 -1.040 0.490 0.193 RESID 58 (R): 0.325 -0.567 -0.119 -0.932 1.027 -0.281 RESID 59 (L): -0.810 -0.344 -0.743 0.003 1.259 0.306 RESID 60 (V): -1.489 0.054 ----- -1.531 0.622 -0.210 RESID 61 (E): -3.110 0.213 0.981 -0.083 1.599 -0.214 RESID 62 (V): -2.175 -0.348 -0.154 -0.241 -0.100 0.116 RESID 63 (N): 1.934 -0.035 -0.262 -0.941 -0.471 0.957 RESID 64 (G): -2.547 ----- -0.049 -0.013 ----- -0.226 RESID 65 (E): -2.796 0.024 0.012 -0.507 -0.941 -0.017 RESID 66 (N): 0.380 0.011 0.193 1.442 0.767 0.087 RESID 67 (V): -1.446 0.035 0.418 -2.117 -0.644 -0.241 RESID 68 (E): 0.478 -0.073 0.456 0.262 1.610 0.833 RESID 69 (K): -0.167 0.167 0.212 -0.380 -0.288 0.698 RESID 70 (E): 0.187 -0.024 0.392 0.536 0.987 -0.420 RESID 71 (T): 1.545 -0.049 -0.760 -1.686 1.309 0.576 RESID 72 (H): -3.177 -0.660 -0.855 -0.487 -1.242 -0.172 RESID 73 (Q): -3.552 -0.125 0.730 -0.401 -0.532 -0.023 RESID 74 (Q): 1.250 -0.187 0.575 0.461 0.066 0.048 RESID 75 (V): 1.183 -0.317 -0.332 1.426 -0.577 -0.141 RESID 76 (V): 0.653 -0.456 -0.175 1.264 0.802 0.748 RESID 77 (S): -2.245 -0.129 0.279 0.060 -0.539 -0.003 RESID 78 (R): -0.635 -0.071 0.577 0.007 0.589 0.012 RESID 79 (I): -0.557 -0.266 0.578 0.470 -0.148 0.329 RESID 80 (R): 0.221 -0.069 -0.320 0.393 -0.133 0.464 RESID 81 (A): -1.373 -0.175 0.293 0.487 -0.367 0.079 RESID 82 (A): 0.662 0.039 0.263 -0.179 -1.773 -0.216 RESID 83 (L): -3.476 -0.056 -1.521 -1.041 -1.341 -0.614 RESID 84 (N): -1.112 -0.292 -0.504 0.487 -0.770 0.311 RESID 85 (A): 3.058 -0.524 -0.725 1.742 -0.138 0.213 RESID 86 (V): -5.920 0.106 -2.246 0.675 -0.710 -0.091 RESID 87 (R): -2.983 0.565 0.411 -1.280 1.650 -0.331 RESID 88 (L): -1.536 -0.044 -1.381 -0.923 -0.683 0.220 RESID 89 (L): -0.156 0.223 0.611 0.497 -0.527 0.386 RESID 90 (V): -2.102 -0.011 0.270 -1.260 1.795 0.911 RESID 91 (V): -3.460 0.104 -0.240 -0.288 0.031 0.013 RESID 92 (D): 1.183 0.158 ----- -0.773 -0.751 -0.768 RESID 93 (P): ----- 0.291 1.400 0.474 0.560 ----- RESID 94 (E): 5.089 -0.384 0.770 -0.196 0.647 -0.761 RESID 95 (T): 3.008 -0.269 -0.286 -0.708 -1.583 0.912 RESID 96 (D): -1.083 -0.070 0.418 -1.528 0.120 0.316 RESID 97 (E): -1.181 -0.064 0.054 0.021 -0.110 0.113 RESID 98 (Q): -0.012 -0.174 0.313 0.203 -0.418 0.175 RESID 99 (L): -1.075 -0.193 0.053 -0.119 -1.537 0.248 RESID 100 (Q): 0.948 0.024 2.467 -0.120 -0.379 -0.369 RESID 101 (K): 2.936 -0.201 0.382 1.717 -0.233 0.164 RESID 102 (L): -1.725 -0.048 -1.653 -1.357 0.509 -0.084 RESID 103 (G): 3.444 ----- -0.177 -0.329 ----- -0.349 RESID 104 (V): -1.426 -0.090 0.096 0.621 2.877 0.000 RESID 105 (Q): 6.005 0.332 ----- -1.069 1.345 0.508 RESID 106 (V): ----- -0.183 ----- 1.668 -1.274 0.521 RESID 108 (E): ----- -0.804 ----- 3.148 -2.913 0.678 RESID 110 (L): ----- -0.027 -1.083 0.658 1.446 ----- RESID 111 (L): -2.640 -0.016 -0.103 -1.234 -0.889 0.156 RESID 112 (R): 2.488 -0.339 1.235 1.200 1.511 0.080 RESID 113 (A): 0.711 -0.279 0.749 1.256 -1.568 0.328 RESID 114 (Q): -0.463 -0.324 0.369 0.491 -0.787 -0.045 RESID 115 (E): 2.166 0.051 1.137 -0.378 0.171 -0.255 RESID 116 (A): -1.911 -0.194 ----- -0.336 -1.771 0.002 RESID 117 (P): ----- -0.267 1.562 0.322 -0.128 ----- RESID 118 (G): -2.253 ----- 0.493 -0.324 ----- 0.325 RESID 119 (Q): -1.973 -0.634 -0.774 -0.183 0.504 -0.395 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 102 Average Difference: -0.026 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 125 Average Difference: 0.046 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 101 Average Difference: -0.028 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 113 Average Difference: 0.042 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 100 Average Difference: -0.059 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 104 Average Difference: -0.195 +/- 0.614 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 118.444 1.157 RESID 5 (I): HA 4.101 4.101 3.672 0.429 RESID 5 (I): C 175.692 175.692 173.549 2.143 RESID 5 (I): CA 60.746 60.746 60.657 0.089 RESID 5 (I): CB 38.717 38.717 37.722 0.995 RESID 5 (I): H 8.390 8.390 8.089 0.301 RESID 6 (D): N 126.481 126.481 120.705 5.776 RESID 6 (D): HA 4.713 4.713 4.845 -0.132 RESID 6 (D): CA 52.304 52.304 52.619 -0.315 RESID 6 (D): CB 40.580 40.580 41.685 -1.105 RESID 6 (D): H 8.415 8.415 8.165 0.250 RESID 7 (P): HA 4.194 4.194 4.446 -0.252 RESID 7 (P): C 176.460 176.460 176.598 -0.138 RESID 7 (P): CA 63.261 63.261 63.272 -0.010 RESID 7 (P): CB 31.612 31.612 30.469 1.143 RESID 8 (F): N 117.739 117.739 116.874 0.865 RESID 8 (F): HA 4.587 4.587 3.958 0.629 RESID 8 (F): C 175.623 175.623 176.065 -0.442 RESID 8 (F): CA 57.296 57.296 61.062 -3.766 RESID 8 (F): CB 38.487 38.487 37.124 1.363 RESID 8 (F): H 8.019 8.019 7.841 0.178 RESID 9 (T): N 112.187 112.187 114.452 -2.265 RESID 9 (T): HA 4.394 4.394 4.046 0.348 RESID 9 (T): C 173.216 173.216 174.333 -1.117 RESID 9 (T): CA 60.973 60.973 62.837 -1.864 RESID 9 (T): CB 69.430 69.430 69.388 0.042 RESID 9 (T): H 7.963 7.963 8.258 -0.295 RESID 10 (M): N 121.050 121.050 116.871 4.179 RESID 10 (M): HA 4.353 4.353 4.161 0.192 RESID 10 (M): CA 52.458 52.458 55.952 -3.494 RESID 10 (M): H 7.656 7.656 8.450 -0.794 RESID 11 (L): HA 4.733 4.733 4.395 0.338 RESID 11 (L): CA 52.556 52.556 52.478 0.078 RESID 11 (L): CB 44.033 44.033 40.368 3.665 RESID 12 (P): HA 4.651 4.651 4.451 0.200 RESID 12 (P): C 173.267 173.267 176.358 -3.091 RESID 12 (P): CA 62.345 62.345 62.741 -0.396 RESID 12 (P): CB 31.887 31.887 32.119 -0.232 RESID 13 (R): N 117.934 117.934 122.103 -4.169 RESID 13 (R): HA 4.459 4.459 4.578 -0.119 RESID 13 (R): C 173.541 173.541 175.282 -1.741 RESID 13 (R): CA 54.258 54.258 54.703 -0.445 RESID 13 (R): CB 32.391 32.391 31.277 1.114 RESID 13 (R): H 8.537 8.537 8.329 0.208 RESID 14 (L): N 124.983 124.983 126.502 -1.519 RESID 14 (L): HA 4.821 4.821 4.420 0.401 RESID 14 (L): C 176.077 176.077 175.598 0.479 RESID 14 (L): CA 53.090 53.090 54.649 -1.559 RESID 14 (L): CB 42.526 42.526 42.661 -0.135 RESID 14 (L): H 8.613 8.613 8.625 -0.012 RESID 15 (C): N 127.290 127.290 126.812 0.478 RESID 15 (C): HA 4.615 4.615 4.614 0.001 RESID 15 (C): C 173.593 173.593 174.150 -0.557 RESID 15 (C): CA 57.788 57.788 58.126 -0.338 RESID 15 (C): CB 29.344 29.344 27.480 1.863 RESID 15 (C): H 9.221 9.221 8.970 0.251 RESID 16 (C): N 125.599 125.599 126.921 -1.322 RESID 16 (C): HA 4.658 4.658 4.911 -0.253 RESID 16 (C): C 172.669 172.669 174.389 -1.720 RESID 16 (C): CA 58.083 58.083 60.007 -1.924 RESID 16 (C): CB 26.793 26.793 27.103 -0.310 RESID 16 (C): H 9.244 9.244 8.977 0.267 RESID 17 (L): N 125.275 125.275 127.018 -1.743 RESID 17 (L): HA 4.617 4.617 4.495 0.122 RESID 17 (L): C 176.005 176.005 176.112 -0.107 RESID 17 (L): CA 55.286 55.286 53.975 1.311 RESID 17 (L): CB 44.001 44.001 44.071 -0.070 RESID 17 (L): H 8.764 8.764 8.739 0.025 RESID 18 (E): N 121.631 121.631 122.685 -1.054 RESID 18 (E): HA 4.803 4.803 4.935 -0.132 RESID 18 (E): C 175.370 175.370 176.121 -0.751 RESID 18 (E): CA 54.904 54.904 54.671 0.233 RESID 18 (E): CB 31.355 31.355 32.040 -0.685 RESID 18 (E): H 8.258 8.258 8.660 -0.402 RESID 19 (K): N 125.465 125.465 129.628 -4.163 RESID 19 (K): HA 3.084 3.084 4.263 -1.179 RESID 19 (K): C 176.678 176.678 176.392 0.286 RESID 19 (K): CA 58.801 58.801 56.102 2.699 RESID 19 (K): CB 32.349 32.349 32.058 0.291 RESID 19 (K): H 8.251 8.251 8.810 -0.559 RESID 20 (G): N 113.155 113.155 116.299 -3.144 RESID 20 (G): CA 44.092 44.092 44.051 0.041 RESID 20 (G): H 7.052 7.052 8.903 -1.851 RESID 21 (P): HA 4.239 4.239 4.312 -0.073 RESID 21 (P): C 177.124 177.124 176.556 0.568 RESID 21 (P): CA 64.310 64.310 64.647 -0.337 RESID 21 (P): CB 31.468 31.468 31.800 -0.332 RESID 22 (N): N 115.282 115.282 115.715 -0.433 RESID 22 (N): HA 4.989 4.989 4.722 0.267 RESID 22 (N): C 174.953 174.953 174.428 0.525 RESID 22 (N): CA 51.127 51.127 51.750 -0.623 RESID 22 (N): CB 38.526 38.526 38.224 0.302 RESID 22 (N): H 8.482 8.482 8.010 0.472 RESID 23 (G): N 107.435 107.435 107.746 -0.311 RESID 23 (G): C 174.591 174.591 172.893 1.698 RESID 23 (G): CA 44.540 44.540 44.616 -0.076 RESID 23 (G): H 7.516 7.516 7.427 0.089 RESID 24 (Y): N 127.462 127.462 122.362 5.100 RESID 24 (Y): HA 4.442 4.442 5.094 -0.652 RESID 24 (Y): C 176.712 176.712 176.344 0.368 RESID 24 (Y): CA 60.976 60.976 57.189 3.787 RESID 24 (Y): CB 39.912 39.912 40.468 -0.556 RESID 24 (Y): H 11.731 11.731 8.417 3.314 RESID 25 (G): N 109.114 109.114 105.113 4.001 RESID 25 (G): C 173.539 173.539 173.268 0.271 RESID 25 (G): CA 46.093 46.093 45.104 0.989 RESID 25 (G): H 10.256 10.256 8.412 1.844 RESID 26 (F): N 113.233 113.233 116.140 -2.907 RESID 26 (F): HA 5.691 5.691 5.603 0.088 RESID 26 (F): C 171.291 171.291 173.773 -2.482 RESID 26 (F): CA 54.734 54.734 54.400 0.334 RESID 26 (F): CB 41.542 41.542 41.731 -0.189 RESID 26 (F): H 7.910 7.910 7.467 0.443 RESID 27 (H): N 119.266 119.266 120.153 -0.887 RESID 27 (H): HA 5.985 5.985 4.860 1.125 RESID 27 (H): C 174.083 174.083 173.898 0.185 RESID 27 (H): CA 54.753 54.753 55.366 -0.613 RESID 27 (H): CB 31.881 31.881 31.853 0.028 RESID 27 (H): H 8.706 8.706 9.236 -0.530 RESID 28 (L): N 128.190 128.190 127.894 0.296 RESID 28 (L): HA 5.206 5.206 5.007 0.199 RESID 28 (L): C 175.334 175.334 175.468 -0.134 RESID 28 (L): CA 53.171 53.171 53.257 -0.086 RESID 28 (L): CB 46.017 46.017 42.696 3.321 RESID 28 (L): H 9.327 9.327 8.806 0.521 RESID 29 (H): N 127.677 127.677 125.968 1.709 RESID 29 (H): HA 5.853 5.853 5.028 0.825 RESID 29 (H): C 172.923 172.923 173.984 -1.061 RESID 29 (H): CA 54.771 54.771 54.555 0.216 RESID 29 (H): CB 33.458 33.458 33.593 -0.135 RESID 29 (H): H 10.290 10.290 9.317 0.973 RESID 30 (G): N 113.160 113.160 110.872 2.288 RESID 30 (G): C 171.943 171.943 172.599 -0.656 RESID 30 (G): CA 44.571 44.571 43.716 0.855 RESID 30 (G): H 8.139 8.139 8.055 0.084 RESID 31 (E): N 120.770 120.770 119.277 1.493 RESID 31 (E): HA 4.439 4.439 4.379 0.060 RESID 31 (E): C 175.805 175.805 176.480 -0.675 RESID 31 (E): CA 54.473 54.473 55.158 -0.685 RESID 31 (E): CB 32.363 32.363 31.495 0.867 RESID 31 (E): H 9.123 9.123 8.226 0.897 RESID 32 (K): N 124.597 124.597 124.700 -0.103 RESID 32 (K): HA 4.025 4.025 4.330 -0.305 RESID 32 (K): C 177.819 177.819 175.567 2.252 RESID 32 (K): CA 58.269 58.269 55.904 2.365 RESID 32 (K): CB 31.874 31.874 30.673 1.201 RESID 32 (K): H 8.534 8.534 8.744 -0.210 RESID 33 (G): N 112.481 112.481 110.049 2.432 RESID 33 (G): C 173.451 173.451 174.464 -1.013 RESID 33 (G): CA 45.072 45.072 45.896 -0.824 RESID 33 (G): H 8.855 8.855 7.970 0.885 RESID 34 (K): N 119.731 119.731 119.247 0.484 RESID 34 (K): HA 4.642 4.642 4.573 0.069 RESID 34 (K): C 176.186 176.186 176.282 -0.096 RESID 34 (K): CA 54.265 54.265 56.431 -2.166 RESID 34 (K): CB 34.866 34.866 33.734 1.132 RESID 34 (K): H 7.743 7.743 8.114 -0.371 RESID 35 (L): N 125.255 125.255 118.029 7.226 RESID 35 (L): HA 4.389 4.389 5.333 -0.944 RESID 35 (L): C 177.491 177.491 176.759 0.732 RESID 35 (L): CA 55.200 55.200 54.111 1.089 RESID 35 (L): CB 42.022 42.022 43.401 -1.379 RESID 35 (L): H 8.756 8.756 7.661 1.095 RESID 36 (G): N 112.190 112.190 109.254 2.936 RESID 36 (G): C 172.397 172.397 172.806 -0.409 RESID 36 (G): CA 44.812 44.812 45.703 -0.891 RESID 36 (G): H 8.558 8.558 8.545 0.013 RESID 37 (Q): N 120.566 120.566 122.472 -1.906 RESID 37 (Q): HA 4.956 4.956 4.934 0.022 RESID 37 (Q): C 174.373 174.373 174.398 -0.025 RESID 37 (Q): CA 53.004 53.004 54.802 -1.798 RESID 37 (Q): CB 29.827 29.827 30.378 -0.551 RESID 37 (Q): H 8.523 8.523 7.911 0.612 RESID 38 (Y): N 119.458 119.458 122.174 -2.716 RESID 38 (Y): HA 5.312 5.312 5.073 0.239 RESID 38 (Y): C 175.697 175.697 174.603 1.094 RESID 38 (Y): CA 55.754 55.754 56.972 -1.218 RESID 38 (Y): CB 42.509 42.509 43.253 -0.744 RESID 38 (Y): H 9.178 9.178 8.868 0.310 RESID 39 (I): N 121.489 121.489 123.307 -1.818 RESID 39 (I): HA 4.543 4.543 4.620 -0.077 RESID 39 (I): C 175.660 175.660 175.787 -0.127 RESID 39 (I): CA 58.638 58.638 61.048 -2.410 RESID 39 (I): CB 34.914 34.914 36.313 -1.399 RESID 39 (I): H 9.377 9.377 8.832 0.545 RESID 40 (R): N 129.668 129.668 128.850 0.818 RESID 40 (R): HA 4.315 4.315 4.345 -0.030 RESID 40 (R): C 175.098 175.098 175.702 -0.604 RESID 40 (R): CA 56.915 56.915 58.117 -1.202 RESID 40 (R): CB 31.459 31.459 31.802 -0.343 RESID 40 (R): H 9.198 9.198 9.079 0.119 RESID 41 (L): N 116.188 116.188 118.093 -1.905 RESID 41 (L): HA 4.361 4.361 4.669 -0.308 RESID 41 (L): C 174.101 174.101 174.250 -0.149 RESID 41 (L): CA 54.728 54.728 54.931 -0.202 RESID 41 (L): CB 45.040 45.040 46.165 -1.125 RESID 41 (L): H 7.256 7.256 7.714 -0.458 RESID 42 (V): N 126.199 126.199 124.273 1.926 RESID 42 (V): HA 4.285 4.285 4.787 -0.502 RESID 42 (V): C 175.715 175.715 174.577 1.138 RESID 42 (V): CA 61.802 61.802 60.284 1.518 RESID 42 (V): CB 32.891 32.891 34.745 -1.854 RESID 42 (V): H 8.833 8.833 8.417 0.416 RESID 43 (E): N 128.308 128.308 128.730 -0.422 RESID 43 (E): HA 4.284 4.284 4.645 -0.361 RESID 43 (E): CA 54.706 54.706 53.909 0.797 RESID 43 (E): CB 27.816 27.816 31.059 -3.243 RESID 43 (E): H 9.018 9.018 9.098 -0.080 RESID 44 (P): HA 4.528 4.528 4.365 0.163 RESID 44 (P): C 178.398 178.398 176.725 1.673 RESID 44 (P): CA 63.266 63.266 64.447 -1.181 RESID 44 (P): CB 31.431 31.431 31.682 -0.251 RESID 45 (G): N 113.447 113.447 107.176 6.271 RESID 45 (G): C 173.648 173.648 174.044 -0.396 RESID 45 (G): CA 45.561 45.561 43.942 1.619 RESID 45 (G): H 9.467 9.467 8.248 1.219 RESID 46 (S): N 114.357 114.357 116.311 -1.954 RESID 46 (S): HA 4.713 4.713 5.032 -0.319 RESID 46 (S): CA 57.146 57.146 55.839 1.307 RESID 46 (S): CB 64.398 64.398 65.141 -0.743 RESID 46 (S): H 7.522 7.522 7.538 -0.016 RESID 47 (P): HA 4.340 4.340 4.477 -0.137 RESID 47 (P): C 180.066 180.066 177.443 2.623 RESID 47 (P): CA 65.846 65.846 64.538 1.308 RESID 47 (P): CB 32.881 32.881 31.738 1.143 RESID 48 (A): N 117.519 117.519 121.449 -3.930 RESID 48 (A): HA 3.814 3.814 3.995 -0.181 RESID 48 (A): C 177.106 177.106 179.164 -2.058 RESID 48 (A): CA 55.153 55.153 55.377 -0.223 RESID 48 (A): CB 20.146 20.146 18.388 1.758 RESID 48 (A): H 8.291 8.291 7.738 0.553 RESID 49 (E): N 120.456 120.456 117.183 3.273 RESID 49 (E): HA 3.869 3.869 4.287 -0.418 RESID 49 (E): C 181.226 181.226 178.682 2.544 RESID 49 (E): CA 59.224 59.224 58.578 0.646 RESID 49 (E): CB 29.760 29.760 28.844 0.916 RESID 49 (E): H 8.094 8.094 7.792 0.302 RESID 50 (K): N 121.041 121.041 119.483 1.558 RESID 50 (K): HA 3.967 3.967 4.055 -0.088 RESID 50 (K): C 177.623 177.623 178.131 -0.508 RESID 50 (K): CA 58.783 58.783 58.589 0.194 RESID 50 (K): CB 31.847 31.847 32.187 -0.340 RESID 50 (K): H 8.357 8.357 7.435 0.922 RESID 51 (A): N 117.268 117.268 119.090 -1.822 RESID 51 (A): HA 4.337 4.337 4.166 0.171 RESID 51 (A): C 177.655 177.655 177.393 0.262 RESID 51 (A): CA 52.161 52.161 53.589 -1.428 RESID 51 (A): CB 20.729 20.729 19.236 1.493 RESID 51 (A): H 7.724 7.724 7.590 0.134 RESID 52 (G): N 103.239 103.239 103.762 -0.523 RESID 52 (G): C 174.931 174.931 174.213 0.718 RESID 52 (G): CA 45.068 45.068 44.763 0.305 RESID 52 (G): H 7.552 7.552 7.196 0.356 RESID 53 (L): N 120.997 120.997 122.972 -1.975 RESID 53 (L): HA 3.876 3.876 4.253 -0.377 RESID 53 (L): C 174.899 174.899 174.892 0.007 RESID 53 (L): CA 55.206 55.206 55.504 -0.298 RESID 53 (L): CB 43.550 43.550 42.258 1.292 RESID 53 (L): H 7.403 7.403 7.451 -0.048 RESID 54 (L): N 122.996 122.996 126.635 -3.639 RESID 54 (L): HA 4.542 4.542 4.649 -0.107 RESID 54 (L): C 176.168 176.168 175.988 0.180 RESID 54 (L): CA 52.995 52.995 52.856 0.139 RESID 54 (L): CB 45.607 45.607 45.283 0.324 RESID 54 (L): H 8.535 8.535 7.693 0.842 RESID 55 (A): N 122.344 122.344 124.277 -1.933 RESID 55 (A): HA 3.805 3.805 4.261 -0.456 RESID 55 (A): C 179.341 179.341 177.363 1.978 RESID 55 (A): CA 53.015 53.015 52.918 0.097 RESID 55 (A): CB 17.146 17.146 17.830 -0.684 RESID 55 (A): H 8.555 8.555 8.542 0.013 RESID 56 (G): N 112.777 112.777 113.436 -0.659 RESID 56 (G): C 174.482 174.482 174.118 0.364 RESID 56 (G): CA 44.184 44.184 45.106 -0.922 RESID 56 (G): H 9.495 9.495 8.429 1.066 RESID 57 (D): N 122.340 122.340 123.117 -0.777 RESID 57 (D): HA 4.575 4.575 4.853 -0.278 RESID 57 (D): C 174.582 174.582 175.001 -0.419 RESID 57 (D): CA 55.324 55.324 56.306 -0.982 RESID 57 (D): CB 41.985 41.985 41.892 0.093 RESID 57 (D): H 7.976 7.976 7.673 0.303 RESID 58 (R): N 121.851 121.851 120.314 1.537 RESID 58 (R): HA 4.275 4.275 4.775 -0.500 RESID 58 (R): C 175.555 175.555 174.690 0.865 RESID 58 (R): CA 54.714 54.714 54.568 0.146 RESID 58 (R): CB 32.425 32.425 32.712 -0.287 RESID 58 (R): H 8.610 8.610 8.970 -0.360 RESID 59 (L): N 126.363 126.363 124.525 1.838 RESID 59 (L): HA 4.106 4.106 4.780 -0.674 RESID 59 (L): C 174.627 174.627 176.150 -1.523 RESID 59 (L): CA 55.236 55.236 54.222 1.014 RESID 59 (L): CB 43.028 43.028 43.644 -0.616 RESID 59 (L): H 8.143 8.143 7.892 0.251 RESID 60 (V): N 124.045 124.045 119.919 4.126 RESID 60 (V): HA 3.983 3.983 4.282 -0.299 RESID 60 (V): CA 63.831 63.831 62.809 1.022 RESID 60 (V): CB 33.328 33.328 33.109 0.219 RESID 60 (V): H 8.830 8.830 8.731 0.099 RESID 61 (E): N 112.667 112.667 118.075 -5.408 RESID 61 (E): HA 5.247 5.247 5.195 0.052 RESID 61 (E): C 175.760 175.760 174.746 1.014 RESID 61 (E): CA 54.229 54.229 54.358 -0.129 RESID 61 (E): CB 34.470 34.470 34.269 0.201 RESID 61 (E): H 7.392 7.392 7.533 -0.141 RESID 62 (V): N 118.225 118.225 121.473 -3.248 RESID 62 (V): HA 4.371 4.371 4.701 -0.330 RESID 62 (V): C 175.624 175.624 175.642 -0.018 RESID 62 (V): CA 60.751 60.751 60.906 -0.155 RESID 62 (V): CB 33.419 33.419 33.187 0.232 RESID 62 (V): H 8.380 8.380 8.766 -0.386 RESID 63 (N): N 129.457 129.457 125.741 3.716 RESID 63 (N): HA 4.239 4.239 4.342 -0.103 RESID 63 (N): C 175.094 175.094 175.154 -0.060 RESID 63 (N): CA 53.686 53.686 56.065 -2.379 RESID 63 (N): CB 36.478 36.478 37.975 -1.497 RESID 63 (N): H 9.930 9.930 9.367 0.563 RESID 64 (G): N 103.246 103.246 104.508 -1.262 RESID 64 (G): C 173.319 173.319 173.047 0.272 RESID 64 (G): CA 45.111 45.111 44.853 0.258 RESID 64 (G): H 9.290 9.290 8.069 1.221 RESID 65 (E): N 119.126 119.126 121.827 -2.701 RESID 65 (E): HA 4.544 4.544 4.453 0.091 RESID 65 (E): C 175.098 175.098 175.184 -0.086 RESID 65 (E): CA 53.736 53.736 54.895 -1.159 RESID 65 (E): CB 30.595 30.595 31.142 -0.547 RESID 65 (E): H 7.565 7.565 7.878 -0.313 RESID 66 (N): N 123.554 123.554 121.915 1.639 RESID 66 (N): HA 4.731 4.731 4.966 -0.235 RESID 66 (N): C 176.386 176.386 175.448 0.938 RESID 66 (N): CA 55.267 55.267 53.793 1.474 RESID 66 (N): CB 39.512 39.512 39.237 0.275 RESID 66 (N): H 8.960 8.960 8.798 0.162 RESID 67 (V): N 117.681 117.681 119.553 -1.872 RESID 67 (V): HA 4.567 4.567 4.525 0.042 RESID 67 (V): C 177.518 177.518 177.088 0.430 RESID 67 (V): CA 59.860 59.860 60.989 -1.129 RESID 67 (V): CB 31.309 31.309 32.034 -0.725 RESID 67 (V): H 8.240 8.240 8.813 -0.573 RESID 68 (E): N 122.692 122.692 122.678 0.014 RESID 68 (E): HA 3.924 3.924 4.068 -0.144 RESID 68 (E): C 177.582 177.582 177.360 0.222 RESID 68 (E): CA 60.042 60.042 59.439 0.603 RESID 68 (E): CB 30.867 30.867 29.409 1.458 RESID 68 (E): H 8.579 8.579 8.109 0.470 RESID 69 (K): N 114.612 114.612 115.357 -0.745 RESID 69 (K): HA 4.518 4.518 4.430 0.088 RESID 69 (K): C 176.553 176.553 176.391 0.162 RESID 69 (K): CA 54.763 54.763 55.373 -0.610 RESID 69 (K): CB 31.805 31.805 31.946 -0.141 RESID 69 (K): H 8.743 8.743 7.892 0.851 RESID 70 (E): N 119.969 119.969 120.435 -0.466 RESID 70 (E): HA 4.366 4.366 4.545 -0.179 RESID 70 (E): C 176.404 176.404 176.073 0.331 RESID 70 (E): CA 56.249 56.249 55.046 1.203 RESID 70 (E): CB 31.382 31.382 30.039 1.343 RESID 70 (E): H 6.975 6.975 7.507 -0.532 RESID 71 (T): N 110.273 110.273 110.151 0.122 RESID 71 (T): HA 4.282 4.282 5.180 -0.898 RESID 71 (T): C 174.855 174.855 176.376 -1.521 RESID 71 (T): CA 60.333 60.333 61.389 -1.056 RESID 71 (T): CB 71.349 71.349 70.799 0.550 RESID 71 (T): H 8.671 8.671 8.244 0.427 RESID 72 (H): N 119.968 119.968 122.001 -2.033 RESID 72 (H): HA 3.553 3.553 4.071 -0.518 RESID 72 (H): C 176.331 176.331 177.255 -0.924 RESID 72 (H): CA 60.813 60.813 61.548 -0.735 RESID 72 (H): CB 28.810 28.810 29.983 -1.173 RESID 72 (H): H 8.816 8.816 9.089 -0.273 RESID 73 (Q): N 114.321 114.321 116.677 -2.356 RESID 73 (Q): HA 3.821 3.821 3.947 -0.126 RESID 73 (Q): C 179.103 179.103 178.525 0.578 RESID 73 (Q): CA 58.770 58.770 58.638 0.132 RESID 73 (Q): CB 27.836 27.836 27.982 -0.146 RESID 73 (Q): H 8.626 8.626 8.704 -0.078 RESID 74 (Q): N 120.108 120.108 119.671 0.437 RESID 74 (Q): HA 3.899 3.899 4.058 -0.159 RESID 74 (Q): C 179.352 179.352 178.682 0.670 RESID 74 (Q): CA 58.766 58.766 58.600 0.166 RESID 74 (Q): CB 28.701 28.701 28.606 0.095 RESID 74 (Q): H 7.695 7.695 7.762 -0.067 RESID 75 (V): N 121.568 121.568 119.768 1.800 RESID 75 (V): HA 3.282 3.282 3.533 -0.251 RESID 75 (V): C 177.727 177.727 178.056 -0.329 RESID 75 (V): CA 67.876 67.876 66.558 1.318 RESID 75 (V): CB 30.827 30.827 31.592 -0.765 RESID 75 (V): H 8.219 8.219 7.855 0.364 RESID 76 (V): N 119.965 119.965 119.306 0.659 RESID 76 (V): HA 3.118 3.118 3.461 -0.343 RESID 76 (V): C 178.072 178.072 177.886 0.186 RESID 76 (V): CA 67.384 67.384 66.903 0.481 RESID 76 (V): CB 31.370 31.370 31.183 0.187 RESID 76 (V): H 8.412 8.412 7.576 0.836 RESID 77 (S): N 113.752 113.752 114.865 -1.113 RESID 77 (S): HA 3.993 3.993 4.130 -0.137 RESID 77 (S): C 177.038 177.038 176.590 0.448 RESID 77 (S): CA 62.262 62.262 61.834 0.429 RESID 77 (S): CB 62.275 62.275 63.055 -0.780 RESID 77 (S): H 8.079 8.079 7.885 0.194 RESID 78 (R): N 120.883 120.883 120.476 0.407 RESID 78 (R): HA 3.965 3.965 4.087 -0.122 RESID 78 (R): C 179.352 179.352 178.672 0.680 RESID 78 (R): CA 59.252 59.252 58.944 0.308 RESID 78 (R): CB 30.790 30.790 30.230 0.560 RESID 78 (R): H 7.671 7.671 7.541 0.130 RESID 79 (I): N 118.977 118.977 119.326 -0.349 RESID 79 (I): HA 3.470 3.470 3.788 -0.318 RESID 79 (I): C 178.670 178.670 177.833 0.837 RESID 79 (I): CA 65.299 65.299 64.919 0.380 RESID 79 (I): CB 37.464 37.464 37.899 -0.435 RESID 79 (I): H 7.947 7.947 7.843 0.104 RESID 80 (R): N 119.197 119.197 119.551 -0.354 RESID 80 (R): HA 4.078 4.078 4.204 -0.126 RESID 80 (R): C 177.587 177.587 178.662 -1.075 RESID 80 (R): CA 59.267 59.267 59.468 -0.201 RESID 80 (R): CB 29.871 29.871 29.799 0.072 RESID 80 (R): H 8.626 8.626 8.298 0.328 RESID 81 (A): N 119.014 119.014 121.565 -2.551 RESID 81 (A): HA 4.065 4.065 4.175 -0.110 RESID 81 (A): C 177.945 177.945 177.787 0.158 RESID 81 (A): CA 53.214 53.214 53.077 0.137 RESID 81 (A): CB 18.517 18.517 18.647 -0.130 RESID 81 (A): H 7.569 7.569 7.451 0.118 RESID 82 (A): N 120.835 120.835 119.918 0.917 RESID 82 (A): HA 4.273 4.273 4.204 0.069 RESID 82 (A): C 177.427 177.427 177.070 0.357 RESID 82 (A): CA 51.901 51.901 52.309 -0.408 RESID 82 (A): CB 18.111 18.111 19.870 -1.759 RESID 82 (A): H 7.115 7.115 7.376 -0.261 RESID 83 (L): N 121.263 121.263 122.458 -1.195 RESID 83 (L): HA 4.057 4.057 4.124 -0.067 RESID 83 (L): C 177.409 177.409 178.543 -1.134 RESID 83 (L): CA 56.741 56.741 57.149 -0.408 RESID 83 (L): CB 40.740 40.740 42.315 -1.575 RESID 83 (L): H 8.294 8.294 8.902 -0.608 RESID 84 (N): N 115.770 115.770 115.139 0.631 RESID 84 (N): HA 4.553 4.553 4.770 -0.217 RESID 84 (N): C 173.694 173.694 173.626 0.068 RESID 84 (N): CA 54.743 54.743 53.702 1.041 RESID 84 (N): CB 39.481 39.481 39.782 -0.301 RESID 84 (N): H 8.640 8.640 8.153 0.487 RESID 85 (A): N 124.521 124.521 122.545 1.976 RESID 85 (A): HA 5.087 5.087 5.454 -0.367 RESID 85 (A): C 175.479 175.479 175.771 -0.292 RESID 85 (A): CA 52.153 52.153 50.554 1.599 RESID 85 (A): CB 21.567 21.567 21.367 0.200 RESID 85 (A): H 7.873 7.873 7.710 0.163 RESID 86 (V): N 116.035 116.035 121.320 -5.285 RESID 86 (V): HA 4.598 4.598 4.492 0.106 RESID 86 (V): C 171.617 171.617 173.941 -2.324 RESID 86 (V): CA 60.246 60.246 60.090 0.156 RESID 86 (V): CB 34.936 34.936 35.600 -0.664 RESID 86 (V): H 8.375 8.375 8.357 0.018 RESID 87 (R): N 125.113 125.113 127.436 -2.323 RESID 87 (R): HA 5.124 5.124 4.592 0.532 RESID 87 (R): C 175.443 175.443 174.882 0.561 RESID 87 (R): CA 53.954 53.954 53.638 0.316 RESID 87 (R): CB 31.368 31.368 29.542 1.826 RESID 87 (R): H 8.364 8.364 9.186 -0.822 RESID 88 (L): N 125.068 125.068 126.775 -1.707 RESID 88 (L): HA 5.019 5.019 4.623 0.396 RESID 88 (L): C 173.992 173.992 175.151 -1.159 RESID 88 (L): CA 52.189 52.189 53.134 -0.945 RESID 88 (L): CB 43.415 43.415 41.443 1.972 RESID 88 (L): H 9.182 9.182 9.075 0.107 RESID 89 (L): N 127.397 127.397 129.366 -1.969 RESID 89 (L): HA 5.227 5.227 4.828 0.399 RESID 89 (L): C 175.769 175.769 174.930 0.839 RESID 89 (L): CA 53.724 53.724 53.599 0.125 RESID 89 (L): CB 42.546 42.546 43.389 -0.843 RESID 89 (L): H 8.591 8.591 8.018 0.573 RESID 90 (V): N 120.166 120.166 122.985 -2.819 RESID 90 (V): HA 5.445 5.445 5.270 0.175 RESID 90 (V): C 174.200 174.200 173.527 0.673 RESID 90 (V): CA 58.126 58.126 59.476 -1.350 RESID 90 (V): CB 36.971 36.971 35.719 1.252 RESID 90 (V): H 9.062 9.062 8.026 1.036 RESID 91 (V): N 111.939 111.939 120.672 -8.733 RESID 91 (V): HA 4.794 4.794 4.483 0.311 RESID 91 (V): C 174.210 174.210 174.007 0.203 RESID 91 (V): CA 59.026 59.026 60.128 -1.102 RESID 91 (V): CB 35.509 35.509 35.742 -0.233 RESID 91 (V): H 8.121 8.121 8.749 -0.628 RESID 92 (D): N 126.604 126.604 130.056 -3.452 RESID 92 (D): HA 4.994 4.994 4.903 0.091 RESID 92 (D): CA 53.200 53.200 54.412 -1.212 RESID 92 (D): CB 39.975 39.975 40.952 -0.977 RESID 92 (D): H 7.857 7.857 8.653 -0.796 RESID 93 (P): HA 4.437 4.437 4.268 0.169 RESID 93 (P): C 179.468 179.468 178.263 1.205 RESID 93 (P): CA 66.369 66.369 65.548 0.821 RESID 93 (P): CB 32.372 32.372 31.949 0.423 RESID 94 (E): N 119.397 119.397 116.572 2.825 RESID 94 (E): HA 4.079 4.079 4.099 -0.020 RESID 94 (E): C 179.450 179.450 178.598 0.852 RESID 94 (E): CA 59.302 59.302 59.985 -0.683 RESID 94 (E): CB 28.833 28.833 28.508 0.325 RESID 94 (E): H 8.185 8.185 8.689 -0.504 RESID 95 (T): N 120.938 120.938 116.559 4.379 RESID 95 (T): HA 3.761 3.761 4.119 -0.358 RESID 95 (T): C 175.931 175.931 176.776 -0.845 RESID 95 (T): CA 65.877 65.877 66.503 -0.626 RESID 95 (T): CB 67.036 67.036 68.397 -1.361 RESID 95 (T): H 8.387 8.387 7.907 0.480 RESID 96 (D): N 120.544 120.544 122.130 -1.586 RESID 96 (D): HA 4.262 4.262 4.303 -0.041 RESID 96 (D): C 178.452 178.452 178.032 0.420 RESID 96 (D): CA 56.244 56.244 57.814 -1.570 RESID 96 (D): CB 41.033 41.033 40.763 0.270 RESID 96 (D): H 8.462 8.462 8.812 -0.350 RESID 97 (E): N 117.133 117.133 119.440 -2.307 RESID 97 (E): HA 3.894 3.894 3.915 -0.021 RESID 97 (E): C 178.833 178.833 178.728 0.105 RESID 97 (E): CA 59.252 59.252 59.297 -0.045 RESID 97 (E): CB 29.283 29.283 29.672 -0.389 RESID 97 (E): H 7.725 7.725 7.519 0.206 RESID 98 (Q): N 118.645 118.645 119.535 -0.890 RESID 98 (Q): HA 4.017 4.017 4.100 -0.083 RESID 98 (Q): C 178.799 178.799 178.575 0.224 RESID 98 (Q): CA 58.287 58.287 58.309 -0.022 RESID 98 (Q): CB 27.844 27.844 28.319 -0.475 RESID 98 (Q): H 7.770 7.770 7.514 0.256 RESID 99 (L): N 119.110 119.110 119.889 -0.779 RESID 99 (L): HA 3.957 3.957 3.974 -0.017 RESID 99 (L): C 179.667 179.667 179.125 0.542 RESID 99 (L): CA 57.792 57.792 57.568 0.224 RESID 99 (L): CB 39.926 39.926 41.131 -1.205 RESID 99 (L): H 8.608 8.608 8.467 0.141 RESID 100 (Q): N 118.449 118.449 116.777 1.672 RESID 100 (Q): HA 4.035 4.035 3.999 0.036 RESID 100 (Q): C 179.787 179.787 178.238 1.549 RESID 100 (Q): CA 58.304 58.304 58.043 0.261 RESID 100 (Q): CB 27.761 27.761 27.812 -0.051 RESID 100 (Q): H 8.234 8.234 8.382 -0.148 RESID 101 (K): N 120.180 120.180 118.557 1.623 RESID 101 (K): HA 3.977 3.977 4.028 -0.051 RESID 101 (K): C 178.543 178.543 178.771 -0.228 RESID 101 (K): CA 58.785 58.785 57.689 1.096 RESID 101 (K): CB 31.883 31.883 32.183 -0.300 RESID 101 (K): H 7.828 7.828 7.605 0.223 RESID 102 (L): N 117.630 117.630 118.327 -0.697 RESID 102 (L): HA 4.200 4.200 3.875 0.325 RESID 102 (L): C 177.569 177.569 178.497 -0.928 RESID 102 (L): CA 55.217 55.217 57.236 -2.019 RESID 102 (L): CB 43.026 43.026 42.251 0.775 RESID 102 (L): H 7.566 7.566 7.461 0.105 RESID 103 (G): N 108.792 108.792 105.052 3.740 RESID 103 (G): C 174.645 174.645 175.535 -0.890 RESID 103 (G): CA 45.653 45.653 46.188 -0.535 RESID 103 (G): H 7.876 7.876 8.358 -0.482 RESID 104 (V): N 120.385 120.385 121.995 -1.610 RESID 104 (V): HA 3.886 3.886 3.939 -0.053 RESID 104 (V): C 175.370 175.370 175.366 0.004 RESID 104 (V): CA 61.915 61.915 61.750 0.165 RESID 104 (V): CB 32.873 32.873 29.908 2.965 RESID 104 (V): H 7.764 7.764 7.866 -0.102 RESID 105 (Q): N 124.948 124.948 117.171 7.777 RESID 105 (Q): HA 4.176 4.176 3.960 0.216 RESID 105 (Q): CA 55.699 55.699 56.867 -1.169 RESID 105 (Q): CB 28.826 28.826 26.599 2.227 RESID 105 (Q): H 8.291 8.291 8.430 -0.139 RESID 106 (V): HA 3.509 3.509 3.834 -0.325 RESID 106 (V): CA 64.391 64.391 63.971 0.420 RESID 106 (V): CB 30.336 30.336 31.228 -0.892 RESID 106 (V): H 8.579 8.579 8.253 0.326 RESID 108 (E): HA 3.638 3.638 4.411 -0.773 RESID 108 (E): CA 59.799 59.799 57.390 2.409 RESID 108 (E): CB 29.305 29.305 31.213 -1.908 RESID 108 (E): H 8.603 8.603 7.732 0.871 RESID 110 (L): HA 4.090 4.090 4.113 -0.023 RESID 110 (L): C 177.927 177.927 178.908 -0.981 RESID 110 (L): CA 56.263 56.263 57.931 -1.668 RESID 110 (L): CB 41.992 41.992 41.959 0.033 RESID 111 (L): N 116.789 116.789 117.978 -1.189 RESID 111 (L): HA 4.130 4.130 4.150 -0.020 RESID 111 (L): C 177.641 177.641 178.533 -0.892 RESID 111 (L): CA 55.736 55.736 56.689 -0.953 RESID 111 (L): CB 41.020 41.020 40.548 0.472 RESID 111 (L): H 7.857 7.857 7.358 0.499 RESID 112 (R): N 119.089 119.089 117.238 1.851 RESID 112 (R): HA 4.211 4.211 4.384 -0.173 RESID 112 (R): C 176.289 176.289 175.357 0.932 RESID 112 (R): CA 55.717 55.717 54.784 0.933 RESID 112 (R): CB 30.340 30.340 30.110 0.230 RESID 112 (R): H 7.568 7.568 7.411 0.157 RESID 113 (A): N 123.800 123.800 121.638 2.162 RESID 113 (A): HA 4.187 4.187 3.975 0.212 RESID 113 (A): C 177.826 177.826 176.713 1.113 RESID 113 (A): CA 52.678 52.678 52.722 -0.044 RESID 113 (A): CB 18.661 18.661 18.403 0.258 RESID 113 (A): H 7.999 7.999 7.536 0.463 RESID 114 (Q): N 118.539 118.539 122.255 -3.716 RESID 114 (Q): HA 4.204 4.204 4.205 -0.001 RESID 114 (Q): C 175.858 175.858 175.672 0.186 RESID 114 (Q): CA 55.594 55.594 55.922 -0.328 RESID 114 (Q): CB 28.815 28.815 29.263 -0.448 RESID 114 (Q): H 8.175 8.175 8.306 -0.131 RESID 115 (E): N 121.621 121.621 122.023 -0.402 RESID 115 (E): HA 4.179 4.179 4.477 -0.298 RESID 115 (E): C 175.680 175.680 175.698 -0.018 RESID 115 (E): CA 55.746 55.746 55.388 0.358 RESID 115 (E): CB 30.081 30.081 30.762 -0.681 RESID 115 (E): H 8.218 8.218 8.575 -0.356 RESID 116 (A): N 126.459 126.459 129.023 -2.564 RESID 116 (A): HA 4.502 4.502 4.446 0.056 RESID 116 (A): CA 50.149 50.149 50.506 -0.357 RESID 116 (A): CB 17.669 17.669 18.761 -1.092 RESID 116 (A): H 8.315 8.315 8.418 -0.103 RESID 117 (P): HA 4.353 4.353 4.433 -0.080 RESID 117 (P): C 177.623 177.623 176.148 1.475 RESID 117 (P): CA 62.951 62.951 63.126 -0.175 RESID 117 (P): CB 31.804 31.804 31.362 0.442 RESID 118 (G): N 109.255 109.255 111.729 -2.474 RESID 118 (G): C 173.915 173.915 173.920 -0.005 RESID 118 (G): CA 45.057 45.057 45.443 -0.386 RESID 118 (G): H 8.468 8.468 8.238 0.230 RESID 119 (Q): N 120.016 120.016 119.794 0.222 RESID 119 (Q): HA 4.264 4.264 4.129 0.135 RESID 119 (Q): C 174.735 174.735 174.592 0.143 RESID 119 (Q): CA 55.213 55.213 55.627 -0.414 RESID 119 (Q): CB 29.309 29.309 28.268 1.040 RESID 119 (Q): H 8.132 8.132 8.453 -0.321 N HA C CA CB H RESID 6 (D): 5.776 -0.132 ----- -0.315 -1.105 0.250 RESID 7 (P): ----- -0.252 -0.138 -0.010 1.143 ----- RESID 8 (F): 0.865 0.629 -0.442 -3.766 1.363 0.178 RESID 9 (T): -2.265 0.348 -1.117 -1.864 0.042 -0.295 RESID 10 (M): 4.179 0.192 ----- -3.494 ----- -0.794 RESID 11 (L): ----- 0.338 ----- 0.078 3.665 ----- RESID 12 (P): ----- 0.200 -3.091 -0.396 -0.232 ----- RESID 13 (R): -4.169 -0.119 -1.741 -0.445 1.114 0.208 RESID 14 (L): -1.519 0.401 0.479 -1.559 -0.135 -0.012 RESID 15 (C): 0.478 0.001 -0.557 -0.338 1.863 0.251 RESID 16 (C): -1.322 -0.253 -1.720 -1.924 -0.310 0.267 RESID 17 (L): -1.743 0.122 -0.107 1.311 -0.070 0.025 RESID 18 (E): -1.054 -0.132 -0.751 0.233 -0.685 -0.402 RESID 19 (K): -4.163 -1.179 0.286 2.699 0.291 -0.559 RESID 20 (G): -3.144 ----- ----- 0.041 ----- -1.851 RESID 21 (P): ----- -0.073 0.568 -0.337 -0.332 ----- RESID 22 (N): -0.433 0.267 0.525 -0.623 0.302 0.472 RESID 23 (G): -0.311 ----- 1.698 -0.076 ----- 0.089 RESID 24 (Y): 5.100 -0.652 0.368 3.787 -0.556 3.314 RESID 25 (G): 4.001 ----- 0.271 0.989 ----- 1.844 RESID 26 (F): -2.907 0.088 -2.482 0.334 -0.189 0.443 RESID 27 (H): -0.887 1.125 0.185 -0.613 0.028 -0.530 RESID 28 (L): 0.296 0.199 -0.134 -0.086 3.321 0.521 RESID 29 (H): 1.709 0.825 -1.061 0.216 -0.135 0.973 RESID 30 (G): 2.288 ----- -0.656 0.855 ----- 0.084 RESID 31 (E): 1.493 0.060 -0.675 -0.685 0.867 0.897 RESID 32 (K): -0.103 -0.305 2.252 2.365 1.201 -0.210 RESID 33 (G): 2.432 ----- -1.013 -0.824 ----- 0.885 RESID 34 (K): 0.484 0.069 -0.096 -2.166 1.132 -0.371 RESID 35 (L): 7.226 -0.944 0.732 1.089 -1.379 1.095 RESID 36 (G): 2.936 ----- -0.409 -0.891 ----- 0.013 RESID 37 (Q): -1.906 0.022 -0.025 -1.798 -0.551 0.612 RESID 38 (Y): -2.716 0.239 1.094 -1.218 -0.744 0.310 RESID 39 (I): -1.818 -0.077 -0.127 -2.410 -1.399 0.545 RESID 40 (R): 0.818 -0.030 -0.604 -1.202 -0.343 0.119 RESID 41 (L): -1.905 -0.308 -0.149 -0.202 -1.125 -0.458 RESID 42 (V): 1.926 -0.502 1.138 1.518 -1.854 0.416 RESID 43 (E): -0.422 -0.361 ----- 0.797 -3.243 -0.080 RESID 44 (P): ----- 0.163 1.673 -1.181 -0.251 ----- RESID 45 (G): 6.271 ----- -0.396 1.619 ----- 1.219 RESID 46 (S): -1.954 -0.319 ----- 1.307 -0.743 -0.016 RESID 47 (P): ----- -0.137 2.623 1.308 1.143 ----- RESID 48 (A): -3.930 -0.181 -2.058 -0.223 1.758 0.553 RESID 49 (E): 3.273 -0.418 2.544 0.646 0.916 0.302 RESID 50 (K): 1.558 -0.088 -0.508 0.194 -0.340 0.922 RESID 51 (A): -1.822 0.171 0.262 -1.428 1.493 0.134 RESID 52 (G): -0.523 ----- 0.718 0.305 ----- 0.356 RESID 53 (L): -1.975 -0.377 0.007 -0.298 1.292 -0.048 RESID 54 (L): -3.639 -0.107 0.180 0.139 0.324 0.842 RESID 55 (A): -1.933 -0.456 1.978 0.097 -0.684 0.013 RESID 56 (G): -0.659 ----- 0.364 -0.922 ----- 1.066 RESID 57 (D): -0.777 -0.278 -0.419 -0.982 0.093 0.303 RESID 58 (R): 1.537 -0.500 0.865 0.146 -0.287 -0.360 RESID 59 (L): 1.838 -0.674 -1.523 1.014 -0.616 0.251 RESID 60 (V): 4.126 -0.299 ----- 1.022 0.219 0.099 RESID 61 (E): -5.408 0.052 1.014 -0.129 0.201 -0.141 RESID 62 (V): -3.248 -0.330 -0.018 -0.155 0.232 -0.386 RESID 63 (N): 3.716 -0.103 -0.060 -2.379 -1.497 0.563 RESID 64 (G): -1.262 ----- 0.272 0.258 ----- 1.221 RESID 65 (E): -2.701 0.091 -0.086 -1.159 -0.547 -0.313 RESID 66 (N): 1.639 -0.235 0.938 1.474 0.275 0.162 RESID 67 (V): -1.872 0.042 0.430 -1.129 -0.725 -0.573 RESID 68 (E): 0.014 -0.144 0.222 0.603 1.458 0.470 RESID 69 (K): -0.745 0.088 0.162 -0.610 -0.141 0.851 RESID 70 (E): -0.466 -0.179 0.331 1.203 1.343 -0.532 RESID 71 (T): 0.122 -0.898 -1.521 -1.056 0.550 0.427 RESID 72 (H): -2.033 -0.518 -0.924 -0.735 -1.173 -0.273 RESID 73 (Q): -2.356 -0.126 0.578 0.132 -0.146 -0.078 RESID 74 (Q): 0.437 -0.159 0.670 0.166 0.095 -0.067 RESID 75 (V): 1.800 -0.251 -0.329 1.318 -0.765 0.364 RESID 76 (V): 0.659 -0.343 0.186 0.481 0.187 0.836 RESID 77 (S): -1.113 -0.137 0.448 0.429 -0.780 0.194 RESID 78 (R): 0.407 -0.122 0.680 0.308 0.560 0.130 RESID 79 (I): -0.349 -0.318 0.837 0.380 -0.435 0.104 RESID 80 (R): -0.354 -0.126 -1.075 -0.201 0.072 0.328 RESID 81 (A): -2.551 -0.110 0.158 0.137 -0.130 0.118 RESID 82 (A): 0.917 0.069 0.357 -0.408 -1.759 -0.261 RESID 83 (L): -1.195 -0.067 -1.134 -0.408 -1.575 -0.608 RESID 84 (N): 0.631 -0.217 0.068 1.041 -0.301 0.487 RESID 85 (A): 1.976 -0.367 -0.292 1.599 0.200 0.163 RESID 86 (V): -5.285 0.106 -2.324 0.156 -0.664 0.018 RESID 87 (R): -2.323 0.532 0.561 0.316 1.826 -0.822 RESID 88 (L): -1.707 0.396 -1.159 -0.945 1.972 0.107 RESID 89 (L): -1.969 0.399 0.839 0.125 -0.843 0.573 RESID 90 (V): -2.819 0.175 0.673 -1.350 1.252 1.036 RESID 91 (V): -8.733 0.311 0.203 -1.102 -0.233 -0.628 RESID 92 (D): -3.452 0.091 ----- -1.212 -0.977 -0.796 RESID 93 (P): ----- 0.169 1.205 0.821 0.423 ----- RESID 94 (E): 2.825 -0.020 0.852 -0.683 0.325 -0.504 RESID 95 (T): 4.379 -0.358 -0.845 -0.626 -1.361 0.480 RESID 96 (D): -1.586 -0.041 0.420 -1.570 0.270 -0.350 RESID 97 (E): -2.307 -0.021 0.105 -0.045 -0.389 0.206 RESID 98 (Q): -0.890 -0.083 0.224 -0.022 -0.475 0.256 RESID 99 (L): -0.779 -0.017 0.542 0.224 -1.205 0.141 RESID 100 (Q): 1.672 0.036 1.549 0.261 -0.051 -0.148 RESID 101 (K): 1.623 -0.051 -0.228 1.096 -0.300 0.223 RESID 102 (L): -0.697 0.325 -0.928 -2.019 0.775 0.105 RESID 103 (G): 3.740 ----- -0.890 -0.535 ----- -0.482 RESID 104 (V): -1.610 -0.053 0.004 0.165 2.965 -0.102 RESID 105 (Q): 7.777 0.216 ----- -1.169 2.227 -0.139 RESID 106 (V): ----- -0.325 ----- 0.420 -0.892 0.326 RESID 108 (E): ----- -0.773 ----- 2.409 -1.908 0.871 RESID 110 (L): ----- -0.023 -0.981 -1.668 0.033 ----- RESID 111 (L): -1.189 -0.020 -0.892 -0.953 0.472 0.499 RESID 112 (R): 1.851 -0.173 0.932 0.933 0.230 0.157 RESID 113 (A): 2.162 0.212 1.113 -0.044 0.258 0.463 RESID 114 (Q): -3.716 -0.001 0.186 -0.328 -0.448 -0.131 RESID 115 (E): -0.402 -0.298 -0.018 0.358 -0.681 -0.356 RESID 116 (A): -2.564 0.056 ----- -0.357 -1.092 -0.103 RESID 117 (P): ----- -0.080 1.475 -0.175 0.442 ----- RESID 118 (G): -2.474 ----- -0.005 -0.386 ----- 0.230 RESID 119 (Q): 0.222 0.135 0.143 -0.414 1.040 -0.321 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 102 Average Difference: 0.194 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 125 Average Difference: 0.050 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 101 Average Difference: -0.056 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 113 Average Difference: 0.135 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 100 Average Difference: -0.055 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 104 Average Difference: -0.175 +/- 0.614 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 119.728 -0.127 RESID 5 (I): HA 4.101 4.101 4.458 -0.357 RESID 5 (I): C 175.692 175.692 174.279 1.413 RESID 5 (I): CA 60.746 60.746 59.994 0.752 RESID 5 (I): CB 38.717 38.717 39.169 -0.452 RESID 5 (I): H 8.390 8.390 7.702 0.688 RESID 6 (D): N 126.481 126.481 120.971 5.510 RESID 6 (D): HA 4.713 4.713 4.733 -0.020 RESID 6 (D): CA 52.304 52.304 52.325 -0.021 RESID 6 (D): CB 40.580 40.580 41.669 -1.089 RESID 6 (D): H 8.415 8.415 7.662 0.753 RESID 7 (P): HA 4.194 4.194 4.547 -0.353 RESID 7 (P): C 176.460 176.460 175.590 0.870 RESID 7 (P): CA 63.261 63.261 62.658 0.603 RESID 7 (P): CB 31.612 31.612 31.538 0.074 RESID 8 (F): N 117.739 117.739 117.068 0.671 RESID 8 (F): HA 4.587 4.587 4.217 0.370 RESID 8 (F): C 175.623 175.623 175.183 0.440 RESID 8 (F): CA 57.296 57.296 58.576 -1.280 RESID 8 (F): CB 38.487 38.487 36.719 1.768 RESID 8 (F): H 8.019 8.019 7.816 0.203 RESID 9 (T): N 112.187 112.187 114.888 -2.701 RESID 9 (T): HA 4.394 4.394 4.558 -0.164 RESID 9 (T): C 173.216 173.216 174.692 -1.476 RESID 9 (T): CA 60.973 60.973 61.197 -0.224 RESID 9 (T): CB 69.430 69.430 70.845 -1.415 RESID 9 (T): H 7.963 7.963 8.103 -0.140 RESID 10 (M): N 121.050 121.050 121.941 -0.891 RESID 10 (M): HA 4.353 4.353 4.112 0.241 RESID 10 (M): CA 52.458 52.458 55.655 -3.197 RESID 10 (M): H 7.656 7.656 8.463 -0.807 RESID 11 (L): HA 4.733 4.733 4.561 0.172 RESID 11 (L): CA 52.556 52.556 51.525 1.032 RESID 11 (L): CB 44.033 44.033 40.687 3.346 RESID 12 (P): HA 4.651 4.651 4.372 0.279 RESID 12 (P): C 173.267 173.267 175.852 -2.585 RESID 12 (P): CA 62.345 62.345 62.705 -0.360 RESID 12 (P): CB 31.887 31.887 32.318 -0.431 RESID 13 (R): N 117.934 117.934 124.419 -6.485 RESID 13 (R): HA 4.459 4.459 4.594 -0.135 RESID 13 (R): C 173.541 173.541 174.378 -0.837 RESID 13 (R): CA 54.258 54.258 55.276 -1.018 RESID 13 (R): CB 32.391 32.391 32.224 0.167 RESID 13 (R): H 8.537 8.537 8.353 0.184 RESID 14 (L): N 124.983 124.983 128.249 -3.266 RESID 14 (L): HA 4.821 4.821 4.795 0.026 RESID 14 (L): C 176.077 176.077 175.805 0.272 RESID 14 (L): CA 53.090 53.090 54.398 -1.308 RESID 14 (L): CB 42.526 42.526 43.977 -1.451 RESID 14 (L): H 8.613 8.613 8.561 0.052 RESID 15 (C): N 127.290 127.290 126.680 0.610 RESID 15 (C): HA 4.615 4.615 4.742 -0.127 RESID 15 (C): C 173.593 173.593 174.091 -0.498 RESID 15 (C): CA 57.788 57.788 57.406 0.382 RESID 15 (C): CB 29.344 29.344 29.187 0.157 RESID 15 (C): H 9.221 9.221 9.162 0.059 RESID 16 (C): N 125.599 125.599 124.484 1.115 RESID 16 (C): HA 4.658 4.658 5.137 -0.479 RESID 16 (C): C 172.669 172.669 174.480 -1.811 RESID 16 (C): CA 58.083 58.083 57.585 0.498 RESID 16 (C): CB 26.793 26.793 27.701 -0.908 RESID 16 (C): H 9.244 9.244 8.958 0.286 RESID 17 (L): N 125.275 125.275 127.072 -1.797 RESID 17 (L): HA 4.617 4.617 4.534 0.083 RESID 17 (L): C 176.005 176.005 175.987 0.018 RESID 17 (L): CA 55.286 55.286 53.933 1.353 RESID 17 (L): CB 44.001 44.001 43.459 0.542 RESID 17 (L): H 8.764 8.764 8.960 -0.196 RESID 18 (E): N 121.631 121.631 124.564 -2.933 RESID 18 (E): HA 4.803 4.803 4.928 -0.125 RESID 18 (E): C 175.370 175.370 176.120 -0.750 RESID 18 (E): CA 54.904 54.904 54.860 0.044 RESID 18 (E): CB 31.355 31.355 32.176 -0.821 RESID 18 (E): H 8.258 8.258 8.850 -0.592 RESID 19 (K): N 125.465 125.465 127.515 -2.050 RESID 19 (K): HA 3.084 3.084 3.816 -0.732 RESID 19 (K): C 176.678 176.678 175.866 0.812 RESID 19 (K): CA 58.801 58.801 56.632 2.169 RESID 19 (K): CB 32.349 32.349 32.699 -0.350 RESID 19 (K): H 8.251 8.251 8.603 -0.352 RESID 20 (G): N 113.155 113.155 115.267 -2.112 RESID 20 (G): CA 44.092 44.092 43.049 1.043 RESID 20 (G): H 7.052 7.052 7.758 -0.706 RESID 21 (P): HA 4.239 4.239 4.227 0.012 RESID 21 (P): C 177.124 177.124 176.950 0.174 RESID 21 (P): CA 64.310 64.310 65.239 -0.929 RESID 21 (P): CB 31.468 31.468 31.813 -0.345 RESID 22 (N): N 115.282 115.282 115.953 -0.671 RESID 22 (N): HA 4.989 4.989 4.707 0.282 RESID 22 (N): C 174.953 174.953 174.509 0.444 RESID 22 (N): CA 51.127 51.127 52.329 -1.202 RESID 22 (N): CB 38.526 38.526 39.104 -0.578 RESID 22 (N): H 8.482 8.482 8.114 0.368 RESID 23 (G): N 107.435 107.435 106.785 0.650 RESID 23 (G): C 174.591 174.591 172.931 1.660 RESID 23 (G): CA 44.540 44.540 44.507 0.033 RESID 23 (G): H 7.516 7.516 7.300 0.216 RESID 24 (Y): N 127.462 127.462 119.771 7.691 RESID 24 (Y): HA 4.442 4.442 4.579 -0.137 RESID 24 (Y): C 176.712 176.712 176.715 -0.003 RESID 24 (Y): CA 60.976 60.976 59.902 1.074 RESID 24 (Y): CB 39.912 39.912 39.139 0.772 RESID 24 (Y): H 11.731 11.731 8.422 3.309 RESID 25 (G): N 109.114 109.114 102.747 6.367 RESID 25 (G): C 173.539 173.539 173.223 0.316 RESID 25 (G): CA 46.093 46.093 44.795 1.298 RESID 25 (G): H 10.256 10.256 8.222 2.034 RESID 26 (F): N 113.233 113.233 116.513 -3.280 RESID 26 (F): HA 5.691 5.691 5.591 0.100 RESID 26 (F): C 171.291 171.291 174.247 -2.956 RESID 26 (F): CA 54.734 54.734 54.977 -0.243 RESID 26 (F): CB 41.542 41.542 41.608 -0.067 RESID 26 (F): H 7.910 7.910 7.277 0.633 RESID 27 (H): N 119.266 119.266 118.163 1.103 RESID 27 (H): HA 5.985 5.985 4.952 1.033 RESID 27 (H): C 174.083 174.083 173.994 0.089 RESID 27 (H): CA 54.753 54.753 54.166 0.587 RESID 27 (H): CB 31.881 31.881 31.699 0.182 RESID 27 (H): H 8.706 8.706 8.227 0.479 RESID 28 (L): N 128.190 128.190 127.101 1.089 RESID 28 (L): HA 5.206 5.206 4.982 0.224 RESID 28 (L): C 175.334 175.334 176.002 -0.668 RESID 28 (L): CA 53.171 53.171 54.017 -0.846 RESID 28 (L): CB 46.017 46.017 43.120 2.897 RESID 28 (L): H 9.327 9.327 8.851 0.476 RESID 29 (H): N 127.677 127.677 126.481 1.196 RESID 29 (H): HA 5.853 5.853 4.927 0.926 RESID 29 (H): C 172.923 172.923 173.937 -1.014 RESID 29 (H): CA 54.771 54.771 55.067 -0.296 RESID 29 (H): CB 33.458 33.458 33.339 0.119 RESID 29 (H): H 10.290 10.290 8.485 1.805 RESID 30 (G): N 113.160 113.160 111.985 1.175 RESID 30 (G): C 171.943 171.943 172.681 -0.738 RESID 30 (G): CA 44.571 44.571 44.171 0.400 RESID 30 (G): H 8.139 8.139 7.792 0.347 RESID 31 (E): N 120.770 120.770 121.712 -0.942 RESID 31 (E): HA 4.439 4.439 4.494 -0.055 RESID 31 (E): C 175.805 175.805 175.649 0.156 RESID 31 (E): CA 54.473 54.473 54.904 -0.431 RESID 31 (E): CB 32.363 32.363 31.593 0.770 RESID 31 (E): H 9.123 9.123 8.764 0.359 RESID 32 (K): N 124.597 124.597 121.111 3.486 RESID 32 (K): HA 4.025 4.025 4.230 -0.205 RESID 32 (K): C 177.819 177.819 176.434 1.385 RESID 32 (K): CA 58.269 58.269 56.849 1.420 RESID 32 (K): CB 31.874 31.874 32.611 -0.737 RESID 32 (K): H 8.534 8.534 8.433 0.101 RESID 33 (G): N 112.481 112.481 113.868 -1.387 RESID 33 (G): C 173.451 173.451 173.951 -0.500 RESID 33 (G): CA 45.072 45.072 44.873 0.198 RESID 33 (G): H 8.855 8.855 8.243 0.612 RESID 34 (K): N 119.731 119.731 119.289 0.442 RESID 34 (K): HA 4.642 4.642 4.573 0.069 RESID 34 (K): C 176.186 176.186 175.761 0.425 RESID 34 (K): CA 54.265 54.265 56.325 -2.060 RESID 34 (K): CB 34.866 34.866 33.769 1.097 RESID 34 (K): H 7.743 7.743 8.064 -0.321 RESID 35 (L): N 125.255 125.255 118.097 7.158 RESID 35 (L): HA 4.389 4.389 4.684 -0.295 RESID 35 (L): C 177.491 177.491 177.105 0.386 RESID 35 (L): CA 55.200 55.200 54.470 0.730 RESID 35 (L): CB 42.022 42.022 42.829 -0.807 RESID 35 (L): H 8.756 8.756 7.824 0.932 RESID 36 (G): N 112.190 112.190 109.340 2.850 RESID 36 (G): C 172.397 172.397 173.202 -0.805 RESID 36 (G): CA 44.812 44.812 45.206 -0.394 RESID 36 (G): H 8.558 8.558 8.324 0.234 RESID 37 (Q): N 120.566 120.566 119.448 1.118 RESID 37 (Q): HA 4.956 4.956 4.664 0.292 RESID 37 (Q): C 174.373 174.373 174.331 0.042 RESID 37 (Q): CA 53.004 53.004 54.945 -1.941 RESID 37 (Q): CB 29.827 29.827 29.259 0.568 RESID 37 (Q): H 8.523 8.523 7.750 0.773 RESID 38 (Y): N 119.458 119.458 122.881 -3.423 RESID 38 (Y): HA 5.312 5.312 5.043 0.269 RESID 38 (Y): C 175.697 175.697 174.789 0.908 RESID 38 (Y): CA 55.754 55.754 56.557 -0.803 RESID 38 (Y): CB 42.509 42.509 42.060 0.449 RESID 38 (Y): H 9.178 9.178 8.064 1.114 RESID 39 (I): N 121.489 121.489 122.845 -1.356 RESID 39 (I): HA 4.543 4.543 4.210 0.333 RESID 39 (I): C 175.660 175.660 175.901 -0.241 RESID 39 (I): CA 58.638 58.638 60.821 -2.183 RESID 39 (I): CB 34.914 34.914 36.258 -1.343 RESID 39 (I): H 9.377 9.377 8.530 0.847 RESID 40 (R): N 129.668 129.668 126.601 3.067 RESID 40 (R): HA 4.315 4.315 4.450 -0.136 RESID 40 (R): C 175.098 175.098 175.427 -0.329 RESID 40 (R): CA 56.915 56.915 56.848 0.067 RESID 40 (R): CB 31.459 31.459 31.902 -0.443 RESID 40 (R): H 9.198 9.198 8.166 1.032 RESID 41 (L): N 116.188 116.188 119.940 -3.752 RESID 41 (L): HA 4.361 4.361 4.571 -0.210 RESID 41 (L): C 174.101 174.101 173.921 0.180 RESID 41 (L): CA 54.728 54.728 54.750 -0.022 RESID 41 (L): CB 45.040 45.040 45.965 -0.925 RESID 41 (L): H 7.256 7.256 7.617 -0.361 RESID 42 (V): N 126.199 126.199 123.443 2.756 RESID 42 (V): HA 4.285 4.285 4.659 -0.374 RESID 42 (V): C 175.715 175.715 175.636 0.079 RESID 42 (V): CA 61.802 61.802 60.099 1.703 RESID 42 (V): CB 32.891 32.891 34.090 -1.199 RESID 42 (V): H 8.833 8.833 8.341 0.492 RESID 43 (E): N 128.308 128.308 128.132 0.176 RESID 43 (E): HA 4.284 4.284 4.630 -0.346 RESID 43 (E): CA 54.706 54.706 53.647 1.059 RESID 43 (E): CB 27.816 27.816 31.086 -3.270 RESID 43 (E): H 9.018 9.018 8.975 0.043 RESID 44 (P): HA 4.528 4.528 4.381 0.147 RESID 44 (P): C 178.398 178.398 176.718 1.680 RESID 44 (P): CA 63.266 63.266 64.445 -1.179 RESID 44 (P): CB 31.431 31.431 31.727 -0.296 RESID 45 (G): N 113.447 113.447 107.263 6.184 RESID 45 (G): C 173.648 173.648 174.016 -0.368 RESID 45 (G): CA 45.561 45.561 43.957 1.604 RESID 45 (G): H 9.467 9.467 8.286 1.181 RESID 46 (S): N 114.357 114.357 116.238 -1.881 RESID 46 (S): HA 4.713 4.713 5.029 -0.316 RESID 46 (S): CA 57.146 57.146 55.646 1.500 RESID 46 (S): CB 64.398 64.398 65.130 -0.732 RESID 46 (S): H 7.522 7.522 7.485 0.037 RESID 47 (P): HA 4.340 4.340 4.392 -0.052 RESID 47 (P): C 180.066 180.066 177.806 2.260 RESID 47 (P): CA 65.846 65.846 64.671 1.175 RESID 47 (P): CB 32.881 32.881 31.734 1.147 RESID 48 (A): N 117.519 117.519 122.135 -4.616 RESID 48 (A): HA 3.814 3.814 4.041 -0.227 RESID 48 (A): C 177.106 177.106 179.190 -2.084 RESID 48 (A): CA 55.153 55.153 55.549 -0.396 RESID 48 (A): CB 20.146 20.146 18.444 1.702 RESID 48 (A): H 8.291 8.291 7.799 0.492 RESID 49 (E): N 120.456 120.456 117.188 3.268 RESID 49 (E): HA 3.869 3.869 4.341 -0.472 RESID 49 (E): C 181.226 181.226 178.755 2.471 RESID 49 (E): CA 59.224 59.224 58.584 0.640 RESID 49 (E): CB 29.760 29.760 28.953 0.807 RESID 49 (E): H 8.094 8.094 7.983 0.111 RESID 50 (K): N 121.041 121.041 119.424 1.617 RESID 50 (K): HA 3.967 3.967 4.087 -0.120 RESID 50 (K): C 177.623 177.623 178.120 -0.497 RESID 50 (K): CA 58.783 58.783 58.478 0.305 RESID 50 (K): CB 31.847 31.847 32.253 -0.406 RESID 50 (K): H 8.357 8.357 7.410 0.947 RESID 51 (A): N 117.268 117.268 118.636 -1.368 RESID 51 (A): HA 4.337 4.337 4.185 0.152 RESID 51 (A): C 177.655 177.655 177.426 0.229 RESID 51 (A): CA 52.161 52.161 53.514 -1.353 RESID 51 (A): CB 20.729 20.729 19.517 1.212 RESID 51 (A): H 7.724 7.724 7.919 -0.195 RESID 52 (G): N 103.239 103.239 104.912 -1.673 RESID 52 (G): C 174.931 174.931 174.183 0.748 RESID 52 (G): CA 45.068 45.068 44.620 0.448 RESID 52 (G): H 7.552 7.552 7.546 0.006 RESID 53 (L): N 120.997 120.997 123.490 -2.493 RESID 53 (L): HA 3.876 3.876 4.226 -0.350 RESID 53 (L): C 174.899 174.899 175.129 -0.230 RESID 53 (L): CA 55.206 55.206 55.543 -0.337 RESID 53 (L): CB 43.550 43.550 42.683 0.867 RESID 53 (L): H 7.403 7.403 7.584 -0.181 RESID 54 (L): N 122.996 122.996 127.292 -4.296 RESID 54 (L): HA 4.542 4.542 4.843 -0.301 RESID 54 (L): C 176.168 176.168 174.931 1.237 RESID 54 (L): CA 52.995 52.995 53.104 -0.109 RESID 54 (L): CB 45.607 45.607 45.952 -0.345 RESID 54 (L): H 8.535 8.535 9.673 -1.138 RESID 55 (A): N 122.344 122.344 126.927 -4.583 RESID 55 (A): HA 3.805 3.805 4.132 -0.327 RESID 55 (A): C 179.341 179.341 177.091 2.250 RESID 55 (A): CA 53.015 53.015 53.156 -0.141 RESID 55 (A): CB 17.146 17.146 17.162 -0.016 RESID 55 (A): H 8.555 8.555 8.587 -0.032 RESID 56 (G): N 112.777 112.777 111.369 1.408 RESID 56 (G): C 174.482 174.482 174.174 0.308 RESID 56 (G): CA 44.184 44.184 45.212 -1.028 RESID 56 (G): H 9.495 9.495 8.244 1.251 RESID 57 (D): N 122.340 122.340 123.973 -1.633 RESID 57 (D): HA 4.575 4.575 4.670 -0.095 RESID 57 (D): C 174.582 174.582 175.233 -0.651 RESID 57 (D): CA 55.324 55.324 55.843 -0.519 RESID 57 (D): CB 41.985 41.985 41.601 0.384 RESID 57 (D): H 7.976 7.976 8.108 -0.132 RESID 58 (R): N 121.851 121.851 121.439 0.412 RESID 58 (R): HA 4.275 4.275 4.796 -0.521 RESID 58 (R): C 175.555 175.555 175.691 -0.136 RESID 58 (R): CA 54.714 54.714 55.230 -0.516 RESID 58 (R): CB 32.425 32.425 31.754 0.671 RESID 58 (R): H 8.610 8.610 8.961 -0.351 RESID 59 (L): N 126.363 126.363 126.447 -0.084 RESID 59 (L): HA 4.106 4.106 4.538 -0.432 RESID 59 (L): C 174.627 174.627 175.620 -0.993 RESID 59 (L): CA 55.236 55.236 54.889 0.347 RESID 59 (L): CB 43.028 43.028 42.394 0.634 RESID 59 (L): H 8.143 8.143 8.112 0.031 RESID 60 (V): N 124.045 124.045 124.857 -0.812 RESID 60 (V): HA 3.983 3.983 3.874 0.109 RESID 60 (V): CA 63.831 63.831 64.137 -0.306 RESID 60 (V): CB 33.328 33.328 32.611 0.717 RESID 60 (V): H 8.830 8.830 9.036 -0.206 RESID 61 (E): N 112.667 112.667 114.208 -1.541 RESID 61 (E): HA 5.247 5.247 4.726 0.521 RESID 61 (E): C 175.760 175.760 174.231 1.529 RESID 61 (E): CA 54.229 54.229 54.953 -0.724 RESID 61 (E): CB 34.470 34.470 33.075 1.395 RESID 61 (E): H 7.392 7.392 7.601 -0.209 RESID 62 (V): N 118.225 118.225 121.256 -3.031 RESID 62 (V): HA 4.371 4.371 4.519 -0.148 RESID 62 (V): C 175.624 175.624 175.999 -0.375 RESID 62 (V): CA 60.751 60.751 61.757 -1.006 RESID 62 (V): CB 33.419 33.419 32.947 0.472 RESID 62 (V): H 8.380 8.380 8.390 -0.010 RESID 63 (N): N 129.457 129.457 127.173 2.284 RESID 63 (N): HA 4.239 4.239 4.373 -0.134 RESID 63 (N): C 175.094 175.094 175.794 -0.700 RESID 63 (N): CA 53.686 53.686 56.383 -2.697 RESID 63 (N): CB 36.478 36.478 37.419 -0.941 RESID 63 (N): H 9.930 9.930 9.689 0.241 RESID 64 (G): N 103.246 103.246 107.060 -3.814 RESID 64 (G): C 173.319 173.319 172.873 0.446 RESID 64 (G): CA 45.111 45.111 45.147 -0.035 RESID 64 (G): H 9.290 9.290 8.339 0.951 RESID 65 (E): N 119.126 119.126 120.738 -1.612 RESID 65 (E): HA 4.544 4.544 4.638 -0.094 RESID 65 (E): C 175.098 175.098 174.810 0.288 RESID 65 (E): CA 53.736 53.736 54.353 -0.617 RESID 65 (E): CB 30.595 30.595 31.955 -1.360 RESID 65 (E): H 7.565 7.565 8.009 -0.444 RESID 66 (N): N 123.554 123.554 122.588 0.966 RESID 66 (N): HA 4.731 4.731 4.573 0.158 RESID 66 (N): C 176.386 176.386 175.294 1.092 RESID 66 (N): CA 55.267 55.267 54.077 1.190 RESID 66 (N): CB 39.512 39.512 39.123 0.389 RESID 66 (N): H 8.960 8.960 8.879 0.081 RESID 67 (V): N 117.681 117.681 118.686 -1.005 RESID 67 (V): HA 4.567 4.567 4.641 -0.074 RESID 67 (V): C 177.518 177.518 176.378 1.140 RESID 67 (V): CA 59.860 59.860 62.208 -2.348 RESID 67 (V): CB 31.309 31.309 33.225 -1.916 RESID 67 (V): H 8.240 8.240 8.284 -0.044 RESID 68 (E): N 122.692 122.692 119.683 3.009 RESID 68 (E): HA 3.924 3.924 4.198 -0.274 RESID 68 (E): C 177.582 177.582 176.567 1.015 RESID 68 (E): CA 60.042 60.042 58.338 1.704 RESID 68 (E): CB 30.867 30.867 29.177 1.690 RESID 68 (E): H 8.579 8.579 7.825 0.754 RESID 69 (K): N 114.612 114.612 116.305 -1.693 RESID 69 (K): HA 4.518 4.518 4.502 0.016 RESID 69 (K): C 176.553 176.553 176.686 -0.133 RESID 69 (K): CA 54.763 54.763 55.948 -1.185 RESID 69 (K): CB 31.805 31.805 32.495 -0.690 RESID 69 (K): H 8.743 8.743 8.274 0.469 RESID 70 (E): N 119.969 119.969 120.059 -0.090 RESID 70 (E): HA 4.366 4.366 4.547 -0.181 RESID 70 (E): C 176.404 176.404 176.018 0.386 RESID 70 (E): CA 56.249 56.249 55.220 1.029 RESID 70 (E): CB 31.382 31.382 30.740 0.642 RESID 70 (E): H 6.975 6.975 7.669 -0.694 RESID 71 (T): N 110.273 110.273 108.885 1.388 RESID 71 (T): HA 4.282 4.282 4.623 -0.341 RESID 71 (T): C 174.855 174.855 176.012 -1.157 RESID 71 (T): CA 60.333 60.333 61.866 -1.533 RESID 71 (T): CB 71.349 71.349 70.933 0.415 RESID 71 (T): H 8.671 8.671 8.138 0.533 RESID 72 (H): N 119.968 119.968 121.208 -1.240 RESID 72 (H): HA 3.553 3.553 4.098 -0.545 RESID 72 (H): C 176.331 176.331 177.370 -1.039 RESID 72 (H): CA 60.813 60.813 61.371 -0.558 RESID 72 (H): CB 28.810 28.810 30.014 -1.204 RESID 72 (H): H 8.816 8.816 8.966 -0.150 RESID 73 (Q): N 114.321 114.321 117.769 -3.448 RESID 73 (Q): HA 3.821 3.821 3.984 -0.163 RESID 73 (Q): C 179.103 179.103 178.567 0.536 RESID 73 (Q): CA 58.770 58.770 58.834 -0.064 RESID 73 (Q): CB 27.836 27.836 27.962 -0.126 RESID 73 (Q): H 8.626 8.626 8.691 -0.065 RESID 74 (Q): N 120.108 120.108 118.562 1.546 RESID 74 (Q): HA 3.899 3.899 4.032 -0.133 RESID 74 (Q): C 179.352 179.352 178.802 0.550 RESID 74 (Q): CA 58.766 58.766 58.525 0.241 RESID 74 (Q): CB 28.701 28.701 28.515 0.186 RESID 74 (Q): H 7.695 7.695 7.899 -0.204 RESID 75 (V): N 121.568 121.568 119.350 2.218 RESID 75 (V): HA 3.282 3.282 3.665 -0.383 RESID 75 (V): C 177.727 177.727 178.293 -0.566 RESID 75 (V): CA 67.876 67.876 66.235 1.641 RESID 75 (V): CB 30.827 30.827 31.636 -0.809 RESID 75 (V): H 8.219 8.219 7.768 0.451 RESID 76 (V): N 119.965 119.965 119.481 0.484 RESID 76 (V): HA 3.118 3.118 3.566 -0.448 RESID 76 (V): C 178.072 178.072 178.015 0.057 RESID 76 (V): CA 67.384 67.384 66.733 0.651 RESID 76 (V): CB 31.370 31.370 31.108 0.262 RESID 76 (V): H 8.412 8.412 7.524 0.888 RESID 77 (S): N 113.752 113.752 114.799 -1.047 RESID 77 (S): HA 3.993 3.993 4.159 -0.166 RESID 77 (S): C 177.038 177.038 176.750 0.288 RESID 77 (S): CA 62.262 62.262 61.387 0.875 RESID 77 (S): CB 62.275 62.275 62.919 -0.644 RESID 77 (S): H 8.079 8.079 7.928 0.151 RESID 78 (R): N 120.883 120.883 120.569 0.314 RESID 78 (R): HA 3.965 3.965 4.066 -0.101 RESID 78 (R): C 179.352 179.352 178.817 0.535 RESID 78 (R): CA 59.252 59.252 59.203 0.049 RESID 78 (R): CB 30.790 30.790 30.248 0.542 RESID 78 (R): H 7.671 7.671 7.407 0.264 RESID 79 (I): N 118.977 118.977 119.006 -0.029 RESID 79 (I): HA 3.470 3.470 3.735 -0.265 RESID 79 (I): C 178.670 178.670 178.223 0.447 RESID 79 (I): CA 65.299 65.299 64.871 0.429 RESID 79 (I): CB 37.464 37.464 37.664 -0.200 RESID 79 (I): H 7.947 7.947 7.605 0.342 RESID 80 (R): N 119.197 119.197 119.130 0.067 RESID 80 (R): HA 4.078 4.078 4.246 -0.168 RESID 80 (R): C 177.587 177.587 177.579 0.008 RESID 80 (R): CA 59.267 59.267 58.743 0.523 RESID 80 (R): CB 29.871 29.871 30.149 -0.278 RESID 80 (R): H 8.626 8.626 8.030 0.596 RESID 81 (A): N 119.014 119.014 119.697 -0.683 RESID 81 (A): HA 4.065 4.065 4.209 -0.144 RESID 81 (A): C 177.945 177.945 177.738 0.207 RESID 81 (A): CA 53.214 53.214 52.419 0.796 RESID 81 (A): CB 18.517 18.517 18.936 -0.419 RESID 81 (A): H 7.569 7.569 7.497 0.072 RESID 82 (A): N 120.835 120.835 121.470 -0.635 RESID 82 (A): HA 4.273 4.273 4.245 0.028 RESID 82 (A): C 177.427 177.427 178.440 -1.013 RESID 82 (A): CA 51.901 51.901 52.130 -0.229 RESID 82 (A): CB 18.111 18.111 19.668 -1.557 RESID 82 (A): H 7.115 7.115 7.228 -0.113 RESID 83 (L): N 121.263 121.263 119.652 1.611 RESID 83 (L): HA 4.057 4.057 4.109 -0.052 RESID 83 (L): C 177.409 177.409 176.837 0.572 RESID 83 (L): CA 56.741 56.741 57.010 -0.268 RESID 83 (L): CB 40.740 40.740 41.998 -1.258 RESID 83 (L): H 8.294 8.294 8.754 -0.460 RESID 84 (N): N 115.770 115.770 114.138 1.632 RESID 84 (N): HA 4.553 4.553 4.696 -0.143 RESID 84 (N): C 173.694 173.694 173.316 0.378 RESID 84 (N): CA 54.743 54.743 53.481 1.262 RESID 84 (N): CB 39.481 39.481 39.456 0.025 RESID 84 (N): H 8.640 8.640 8.021 0.619 RESID 85 (A): N 124.521 124.521 122.039 2.482 RESID 85 (A): HA 5.087 5.087 5.642 -0.555 RESID 85 (A): C 175.479 175.479 176.101 -0.622 RESID 85 (A): CA 52.153 52.153 50.335 1.818 RESID 85 (A): CB 21.567 21.567 21.431 0.136 RESID 85 (A): H 7.873 7.873 7.736 0.137 RESID 86 (V): N 116.035 116.035 122.728 -6.693 RESID 86 (V): HA 4.598 4.598 4.394 0.204 RESID 86 (V): C 171.617 171.617 173.973 -2.356 RESID 86 (V): CA 60.246 60.246 60.009 0.237 RESID 86 (V): CB 34.936 34.936 35.500 -0.564 RESID 86 (V): H 8.375 8.375 8.860 -0.485 RESID 87 (R): N 125.113 125.113 128.677 -3.564 RESID 87 (R): HA 5.124 5.124 4.666 0.458 RESID 87 (R): C 175.443 175.443 175.137 0.306 RESID 87 (R): CA 53.954 53.954 55.085 -1.131 RESID 87 (R): CB 31.368 31.368 30.136 1.232 RESID 87 (R): H 8.364 8.364 8.912 -0.548 RESID 88 (L): N 125.068 125.068 122.655 2.413 RESID 88 (L): HA 5.019 5.019 5.153 -0.134 RESID 88 (L): C 173.992 173.992 175.218 -1.226 RESID 88 (L): CA 52.189 52.189 53.325 -1.136 RESID 88 (L): CB 43.415 43.415 43.291 0.124 RESID 88 (L): H 9.182 9.182 9.090 0.092 RESID 89 (L): N 127.397 127.397 126.563 0.834 RESID 89 (L): HA 5.227 5.227 5.147 0.080 RESID 89 (L): C 175.769 175.769 175.380 0.389 RESID 89 (L): CA 53.724 53.724 53.998 -0.274 RESID 89 (L): CB 42.546 42.546 43.643 -1.097 RESID 89 (L): H 8.591 8.591 8.879 -0.288 RESID 90 (V): N 120.166 120.166 121.444 -1.278 RESID 90 (V): HA 5.445 5.445 5.425 0.020 RESID 90 (V): C 174.200 174.200 173.983 0.217 RESID 90 (V): CA 58.126 58.126 59.082 -0.956 RESID 90 (V): CB 36.971 36.971 35.764 1.207 RESID 90 (V): H 9.062 9.062 9.258 -0.196 RESID 91 (V): N 111.939 111.939 116.490 -4.551 RESID 91 (V): HA 4.794 4.794 4.591 0.203 RESID 91 (V): C 174.210 174.210 173.981 0.229 RESID 91 (V): CA 59.026 59.026 59.590 -0.564 RESID 91 (V): CB 35.509 35.509 35.492 0.017 RESID 91 (V): H 8.121 8.121 8.596 -0.475 RESID 92 (D): N 126.604 126.604 125.300 1.304 RESID 92 (D): HA 4.994 4.994 4.884 0.110 RESID 92 (D): CA 53.200 53.200 52.444 0.756 RESID 92 (D): CB 39.975 39.975 42.309 -2.334 RESID 92 (D): H 7.857 7.857 8.487 -0.630 RESID 93 (P): HA 4.437 4.437 4.210 0.227 RESID 93 (P): C 179.468 179.468 178.367 1.101 RESID 93 (P): CA 66.369 66.369 65.584 0.785 RESID 93 (P): CB 32.372 32.372 31.938 0.434 RESID 94 (E): N 119.397 119.397 114.943 4.454 RESID 94 (E): HA 4.079 4.079 4.088 -0.009 RESID 94 (E): C 179.450 179.450 178.827 0.623 RESID 94 (E): CA 59.302 59.302 58.609 0.693 RESID 94 (E): CB 28.833 28.833 28.907 -0.074 RESID 94 (E): H 8.185 8.185 9.224 -1.039 RESID 95 (T): N 120.938 120.938 117.811 3.127 RESID 95 (T): HA 3.761 3.761 4.050 -0.289 RESID 95 (T): C 175.931 175.931 176.296 -0.365 RESID 95 (T): CA 65.877 65.877 66.673 -0.796 RESID 95 (T): CB 67.036 67.036 68.742 -1.706 RESID 95 (T): H 8.387 8.387 7.873 0.514 RESID 96 (D): N 120.544 120.544 121.905 -1.361 RESID 96 (D): HA 4.262 4.262 4.266 -0.004 RESID 96 (D): C 178.452 178.452 177.959 0.493 RESID 96 (D): CA 56.244 56.244 57.811 -1.567 RESID 96 (D): CB 41.033 41.033 40.778 0.255 RESID 96 (D): H 8.462 8.462 8.050 0.412 RESID 97 (E): N 117.133 117.133 120.441 -3.308 RESID 97 (E): HA 3.894 3.894 4.105 -0.211 RESID 97 (E): C 178.833 178.833 178.829 0.004 RESID 97 (E): CA 59.252 59.252 59.030 0.222 RESID 97 (E): CB 29.283 29.283 29.683 -0.400 RESID 97 (E): H 7.725 7.725 7.688 0.037 RESID 98 (Q): N 118.645 118.645 119.199 -0.554 RESID 98 (Q): HA 4.017 4.017 4.079 -0.062 RESID 98 (Q): C 178.799 178.799 178.554 0.245 RESID 98 (Q): CA 58.287 58.287 58.545 -0.258 RESID 98 (Q): CB 27.844 27.844 28.828 -0.984 RESID 98 (Q): H 7.770 7.770 7.680 0.090 RESID 99 (L): N 119.110 119.110 120.050 -0.940 RESID 99 (L): HA 3.957 3.957 3.939 0.018 RESID 99 (L): C 179.667 179.667 179.101 0.566 RESID 99 (L): CA 57.792 57.792 57.786 0.006 RESID 99 (L): CB 39.926 39.926 41.553 -1.627 RESID 99 (L): H 8.608 8.608 8.358 0.250 RESID 100 (Q): N 118.449 118.449 117.097 1.352 RESID 100 (Q): HA 4.035 4.035 3.941 0.094 RESID 100 (Q): C 179.787 179.787 178.262 1.525 RESID 100 (Q): CA 58.304 58.304 58.700 -0.396 RESID 100 (Q): CB 27.761 27.761 28.401 -0.640 RESID 100 (Q): H 8.234 8.234 8.460 -0.226 RESID 101 (K): N 120.180 120.180 118.149 2.031 RESID 101 (K): HA 3.977 3.977 4.128 -0.151 RESID 101 (K): C 178.543 178.543 177.267 1.276 RESID 101 (K): CA 58.785 58.785 57.584 1.201 RESID 101 (K): CB 31.883 31.883 32.075 -0.192 RESID 101 (K): H 7.828 7.828 7.607 0.221 RESID 102 (L): N 117.630 117.630 118.127 -0.497 RESID 102 (L): HA 4.200 4.200 4.322 -0.122 RESID 102 (L): C 177.569 177.569 179.011 -1.442 RESID 102 (L): CA 55.217 55.217 55.870 -0.653 RESID 102 (L): CB 43.026 43.026 42.623 0.403 RESID 102 (L): H 7.566 7.566 7.348 0.218 RESID 103 (G): N 108.792 108.792 105.756 3.036 RESID 103 (G): C 174.645 174.645 174.501 0.144 RESID 103 (G): CA 45.653 45.653 46.314 -0.661 RESID 103 (G): H 7.876 7.876 8.584 -0.708 RESID 104 (V): N 120.385 120.385 124.360 -3.975 RESID 104 (V): HA 3.886 3.886 3.934 -0.048 RESID 104 (V): C 175.370 175.370 175.202 0.168 RESID 104 (V): CA 61.915 61.915 62.642 -0.727 RESID 104 (V): CB 32.873 32.873 30.975 1.898 RESID 104 (V): H 7.764 7.764 7.569 0.195 RESID 105 (Q): N 124.948 124.948 121.331 3.617 RESID 105 (Q): HA 4.176 4.176 3.938 0.238 RESID 105 (Q): CA 55.699 55.699 57.074 -1.375 RESID 105 (Q): CB 28.826 28.826 26.803 2.023 RESID 105 (Q): H 8.291 8.291 8.350 -0.058 RESID 106 (V): HA 3.509 3.509 3.982 -0.473 RESID 106 (V): CA 64.391 64.391 63.248 1.143 RESID 106 (V): CB 30.336 30.336 31.723 -1.387 RESID 106 (V): H 8.579 8.579 8.304 0.275 RESID 108 (E): HA 3.638 3.638 4.366 -0.728 RESID 108 (E): CA 59.799 59.799 57.432 2.366 RESID 108 (E): CB 29.305 29.305 30.203 -0.898 RESID 108 (E): H 8.603 8.603 8.191 0.412 RESID 110 (L): HA 4.090 4.090 3.906 0.184 RESID 110 (L): C 177.927 177.927 178.016 -0.089 RESID 110 (L): CA 56.263 56.263 57.639 -1.376 RESID 110 (L): CB 41.992 41.992 41.322 0.670 RESID 111 (L): N 116.789 116.789 115.552 1.237 RESID 111 (L): HA 4.130 4.130 4.121 0.009 RESID 111 (L): C 177.641 177.641 178.016 -0.375 RESID 111 (L): CA 55.736 55.736 56.621 -0.885 RESID 111 (L): CB 41.020 41.020 40.997 0.023 RESID 111 (L): H 7.857 7.857 7.629 0.228 RESID 112 (R): N 119.089 119.089 116.860 2.229 RESID 112 (R): HA 4.211 4.211 4.384 -0.173 RESID 112 (R): C 176.289 176.289 175.035 1.254 RESID 112 (R): CA 55.717 55.717 55.247 0.470 RESID 112 (R): CB 30.340 30.340 30.538 -0.198 RESID 112 (R): H 7.568 7.568 7.446 0.122 RESID 113 (A): N 123.800 123.800 122.503 1.297 RESID 113 (A): HA 4.187 4.187 4.491 -0.304 RESID 113 (A): C 177.826 177.826 176.492 1.334 RESID 113 (A): CA 52.678 52.678 51.000 1.678 RESID 113 (A): CB 18.661 18.661 20.894 -2.233 RESID 113 (A): H 7.999 7.999 7.380 0.619 RESID 114 (Q): N 118.539 118.539 121.046 -2.507 RESID 114 (Q): HA 4.204 4.204 4.352 -0.148 RESID 114 (Q): C 175.858 175.858 174.978 0.880 RESID 114 (Q): CA 55.594 55.594 55.617 -0.023 RESID 114 (Q): CB 28.815 28.815 29.489 -0.674 RESID 114 (Q): H 8.175 8.175 8.271 -0.096 RESID 115 (E): N 121.621 121.621 119.378 2.243 RESID 115 (E): HA 4.179 4.179 4.510 -0.331 RESID 115 (E): C 175.680 175.680 174.733 0.947 RESID 115 (E): CA 55.746 55.746 54.673 1.073 RESID 115 (E): CB 30.081 30.081 30.877 -0.796 RESID 115 (E): H 8.218 8.218 8.360 -0.142 RESID 116 (A): N 126.459 126.459 123.103 3.356 RESID 116 (A): HA 4.502 4.502 4.647 -0.145 RESID 116 (A): CA 50.149 50.149 50.043 0.106 RESID 116 (A): CB 17.669 17.669 19.254 -1.585 RESID 116 (A): H 8.315 8.315 8.243 0.072 RESID 117 (P): HA 4.353 4.353 4.403 -0.050 RESID 117 (P): C 177.623 177.623 176.832 0.791 RESID 117 (P): CA 62.951 62.951 63.279 -0.328 RESID 117 (P): CB 31.804 31.804 30.652 1.152 RESID 118 (G): N 109.255 109.255 113.629 -4.374 RESID 118 (G): C 173.915 173.915 174.639 -0.724 RESID 118 (G): CA 45.057 45.057 44.974 0.083 RESID 118 (G): H 8.468 8.468 8.329 0.139 RESID 119 (Q): N 120.016 120.016 118.745 1.271 RESID 119 (Q): HA 4.264 4.264 4.523 -0.259 RESID 119 (Q): C 174.735 174.735 175.138 -0.403 RESID 119 (Q): CA 55.213 55.213 54.893 0.320 RESID 119 (Q): CB 29.309 29.309 29.710 -0.402 RESID 119 (Q): H 8.132 8.132 8.795 -0.663 N HA C CA CB H RESID 6 (D): 5.510 -0.020 ----- -0.021 -1.089 0.753 RESID 7 (P): ----- -0.353 0.870 0.603 0.074 ----- RESID 8 (F): 0.671 0.370 0.440 -1.280 1.768 0.203 RESID 9 (T): -2.701 -0.164 -1.476 -0.224 -1.415 -0.140 RESID 10 (M): -0.891 0.241 ----- -3.197 ----- -0.807 RESID 11 (L): ----- 0.172 ----- 1.032 3.346 ----- RESID 12 (P): ----- 0.279 -2.585 -0.360 -0.431 ----- RESID 13 (R): -6.485 -0.135 -0.837 -1.018 0.167 0.184 RESID 14 (L): -3.266 0.026 0.272 -1.308 -1.451 0.052 RESID 15 (C): 0.610 -0.127 -0.498 0.382 0.157 0.059 RESID 16 (C): 1.115 -0.479 -1.811 0.498 -0.908 0.286 RESID 17 (L): -1.797 0.083 0.018 1.353 0.542 -0.196 RESID 18 (E): -2.933 -0.125 -0.750 0.044 -0.821 -0.592 RESID 19 (K): -2.050 -0.732 0.812 2.169 -0.350 -0.352 RESID 20 (G): -2.112 ----- ----- 1.043 ----- -0.706 RESID 21 (P): ----- 0.012 0.174 -0.929 -0.345 ----- RESID 22 (N): -0.671 0.282 0.444 -1.202 -0.578 0.368 RESID 23 (G): 0.650 ----- 1.660 0.033 ----- 0.216 RESID 24 (Y): 7.691 -0.137 -0.003 1.074 0.772 3.309 RESID 25 (G): 6.367 ----- 0.316 1.298 ----- 2.034 RESID 26 (F): -3.280 0.100 -2.956 -0.243 -0.067 0.633 RESID 27 (H): 1.103 1.033 0.089 0.587 0.182 0.479 RESID 28 (L): 1.089 0.224 -0.668 -0.846 2.897 0.476 RESID 29 (H): 1.196 0.926 -1.014 -0.296 0.119 1.805 RESID 30 (G): 1.175 ----- -0.738 0.400 ----- 0.347 RESID 31 (E): -0.942 -0.055 0.156 -0.431 0.770 0.359 RESID 32 (K): 3.486 -0.205 1.385 1.420 -0.737 0.101 RESID 33 (G): -1.387 ----- -0.500 0.198 ----- 0.612 RESID 34 (K): 0.442 0.069 0.425 -2.060 1.097 -0.321 RESID 35 (L): 7.158 -0.295 0.386 0.730 -0.807 0.932 RESID 36 (G): 2.850 ----- -0.805 -0.394 ----- 0.234 RESID 37 (Q): 1.118 0.292 0.042 -1.941 0.568 0.773 RESID 38 (Y): -3.423 0.269 0.908 -0.803 0.449 1.114 RESID 39 (I): -1.356 0.333 -0.241 -2.183 -1.343 0.847 RESID 40 (R): 3.067 -0.136 -0.329 0.067 -0.443 1.032 RESID 41 (L): -3.752 -0.210 0.180 -0.022 -0.925 -0.361 RESID 42 (V): 2.756 -0.374 0.079 1.703 -1.199 0.492 RESID 43 (E): 0.176 -0.346 ----- 1.059 -3.270 0.043 RESID 44 (P): ----- 0.147 1.680 -1.179 -0.296 ----- RESID 45 (G): 6.184 ----- -0.368 1.604 ----- 1.181 RESID 46 (S): -1.881 -0.316 ----- 1.500 -0.732 0.037 RESID 47 (P): ----- -0.052 2.260 1.175 1.147 ----- RESID 48 (A): -4.616 -0.227 -2.084 -0.396 1.702 0.492 RESID 49 (E): 3.268 -0.472 2.471 0.640 0.807 0.111 RESID 50 (K): 1.617 -0.120 -0.497 0.305 -0.406 0.947 RESID 51 (A): -1.368 0.152 0.229 -1.353 1.212 -0.195 RESID 52 (G): -1.673 ----- 0.748 0.448 ----- 0.006 RESID 53 (L): -2.493 -0.350 -0.230 -0.337 0.867 -0.181 RESID 54 (L): -4.296 -0.301 1.237 -0.109 -0.345 -1.138 RESID 55 (A): -4.583 -0.327 2.250 -0.141 -0.016 -0.032 RESID 56 (G): 1.408 ----- 0.308 -1.028 ----- 1.251 RESID 57 (D): -1.633 -0.095 -0.651 -0.519 0.384 -0.132 RESID 58 (R): 0.412 -0.521 -0.136 -0.516 0.671 -0.351 RESID 59 (L): -0.084 -0.432 -0.993 0.347 0.634 0.031 RESID 60 (V): -0.812 0.109 ----- -0.306 0.717 -0.206 RESID 61 (E): -1.541 0.521 1.529 -0.724 1.395 -0.209 RESID 62 (V): -3.031 -0.148 -0.375 -1.006 0.472 -0.010 RESID 63 (N): 2.284 -0.134 -0.700 -2.697 -0.941 0.241 RESID 64 (G): -3.814 ----- 0.446 -0.035 ----- 0.951 RESID 65 (E): -1.612 -0.094 0.288 -0.617 -1.360 -0.444 RESID 66 (N): 0.966 0.158 1.092 1.190 0.389 0.081 RESID 67 (V): -1.005 -0.074 1.140 -2.348 -1.916 -0.044 RESID 68 (E): 3.009 -0.274 1.015 1.704 1.690 0.754 RESID 69 (K): -1.693 0.016 -0.133 -1.185 -0.690 0.469 RESID 70 (E): -0.090 -0.181 0.386 1.029 0.642 -0.694 RESID 71 (T): 1.388 -0.341 -1.157 -1.533 0.415 0.533 RESID 72 (H): -1.240 -0.545 -1.039 -0.558 -1.204 -0.150 RESID 73 (Q): -3.448 -0.163 0.536 -0.064 -0.126 -0.065 RESID 74 (Q): 1.546 -0.133 0.550 0.241 0.186 -0.204 RESID 75 (V): 2.218 -0.383 -0.566 1.641 -0.809 0.451 RESID 76 (V): 0.484 -0.448 0.057 0.651 0.262 0.888 RESID 77 (S): -1.047 -0.166 0.288 0.875 -0.644 0.151 RESID 78 (R): 0.314 -0.101 0.535 0.049 0.542 0.264 RESID 79 (I): -0.029 -0.265 0.447 0.429 -0.200 0.342 RESID 80 (R): 0.067 -0.168 0.008 0.523 -0.278 0.596 RESID 81 (A): -0.683 -0.144 0.207 0.796 -0.419 0.072 RESID 82 (A): -0.635 0.028 -1.013 -0.229 -1.557 -0.113 RESID 83 (L): 1.611 -0.052 0.572 -0.268 -1.258 -0.460 RESID 84 (N): 1.632 -0.143 0.378 1.262 0.025 0.619 RESID 85 (A): 2.482 -0.555 -0.622 1.818 0.136 0.137 RESID 86 (V): -6.693 0.204 -2.356 0.237 -0.564 -0.485 RESID 87 (R): -3.564 0.458 0.306 -1.131 1.232 -0.548 RESID 88 (L): 2.413 -0.134 -1.226 -1.136 0.124 0.092 RESID 89 (L): 0.834 0.080 0.389 -0.274 -1.097 -0.288 RESID 90 (V): -1.278 0.020 0.217 -0.956 1.207 -0.196 RESID 91 (V): -4.551 0.203 0.229 -0.564 0.017 -0.475 RESID 92 (D): 1.304 0.110 ----- 0.756 -2.334 -0.630 RESID 93 (P): ----- 0.227 1.101 0.785 0.434 ----- RESID 94 (E): 4.454 -0.009 0.623 0.693 -0.074 -1.039 RESID 95 (T): 3.127 -0.289 -0.365 -0.796 -1.706 0.514 RESID 96 (D): -1.361 -0.004 0.493 -1.567 0.255 0.412 RESID 97 (E): -3.308 -0.211 0.004 0.222 -0.400 0.037 RESID 98 (Q): -0.554 -0.062 0.245 -0.258 -0.984 0.090 RESID 99 (L): -0.940 0.018 0.566 0.006 -1.627 0.250 RESID 100 (Q): 1.352 0.094 1.525 -0.396 -0.640 -0.226 RESID 101 (K): 2.031 -0.151 1.276 1.201 -0.192 0.221 RESID 102 (L): -0.497 -0.122 -1.442 -0.653 0.403 0.218 RESID 103 (G): 3.036 ----- 0.144 -0.661 ----- -0.708 RESID 104 (V): -3.975 -0.048 0.168 -0.727 1.898 0.195 RESID 105 (Q): 3.617 0.238 ----- -1.375 2.023 -0.058 RESID 106 (V): ----- -0.473 ----- 1.143 -1.387 0.275 RESID 108 (E): ----- -0.728 ----- 2.366 -0.898 0.412 RESID 110 (L): ----- 0.184 -0.089 -1.376 0.670 ----- RESID 111 (L): 1.237 0.009 -0.375 -0.885 0.023 0.228 RESID 112 (R): 2.229 -0.173 1.254 0.470 -0.198 0.122 RESID 113 (A): 1.297 -0.304 1.334 1.678 -2.233 0.619 RESID 114 (Q): -2.507 -0.148 0.880 -0.023 -0.674 -0.096 RESID 115 (E): 2.243 -0.331 0.947 1.073 -0.796 -0.142 RESID 116 (A): 3.356 -0.145 ----- 0.106 -1.585 0.072 RESID 117 (P): ----- -0.050 0.791 -0.328 1.152 ----- RESID 118 (G): -4.374 ----- -0.724 0.083 ----- 0.139 RESID 119 (Q): 1.271 -0.259 -0.403 0.320 -0.402 -0.663 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 102 Average Difference: 0.011 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 125 Average Difference: 0.059 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 101 Average Difference: -0.104 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 113 Average Difference: 0.028 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 100 Average Difference: 0.110 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 104 Average Difference: -0.185 +/- 0.622 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 121.094 -1.493 RESID 5 (I): HA 4.101 4.101 4.223 -0.122 RESID 5 (I): C 175.692 175.692 174.037 1.655 RESID 5 (I): CA 60.746 60.746 61.039 -0.293 RESID 5 (I): CB 38.717 38.717 40.452 -1.735 RESID 5 (I): H 8.390 8.390 7.976 0.414 RESID 6 (D): N 126.481 126.481 126.278 0.203 RESID 6 (D): HA 4.713 4.713 5.018 -0.305 RESID 6 (D): CA 52.304 52.304 51.238 1.066 RESID 6 (D): CB 40.580 40.580 42.447 -1.867 RESID 6 (D): H 8.415 8.415 8.420 -0.005 RESID 7 (P): HA 4.194 4.194 4.294 -0.100 RESID 7 (P): C 176.460 176.460 176.930 -0.470 RESID 7 (P): CA 63.261 63.261 62.559 0.702 RESID 7 (P): CB 31.612 31.612 32.355 -0.743 RESID 8 (F): N 117.739 117.739 118.992 -1.253 RESID 8 (F): HA 4.587 4.587 4.383 0.204 RESID 8 (F): C 175.623 175.623 175.553 0.070 RESID 8 (F): CA 57.296 57.296 58.666 -1.369 RESID 8 (F): CB 38.487 38.487 37.616 0.871 RESID 8 (F): H 8.019 8.019 8.512 -0.493 RESID 9 (T): N 112.187 112.187 116.422 -4.235 RESID 9 (T): HA 4.394 4.394 4.558 -0.164 RESID 9 (T): C 173.216 173.216 174.240 -1.024 RESID 9 (T): CA 60.973 60.973 60.124 0.849 RESID 9 (T): CB 69.430 69.430 70.955 -1.525 RESID 9 (T): H 7.963 7.963 7.965 -0.002 RESID 10 (M): N 121.050 121.050 119.112 1.938 RESID 10 (M): HA 4.353 4.353 4.091 0.262 RESID 10 (M): CA 52.458 52.458 55.923 -3.465 RESID 10 (M): H 7.656 7.656 8.530 -0.874 RESID 11 (L): HA 4.733 4.733 4.394 0.339 RESID 11 (L): CA 52.556 52.556 53.343 -0.787 RESID 11 (L): CB 44.033 44.033 41.561 2.472 RESID 12 (P): HA 4.651 4.651 4.378 0.273 RESID 12 (P): C 173.267 173.267 175.983 -2.716 RESID 12 (P): CA 62.345 62.345 63.159 -0.814 RESID 12 (P): CB 31.887 31.887 32.149 -0.262 RESID 13 (R): N 117.934 117.934 123.027 -5.093 RESID 13 (R): HA 4.459 4.459 4.776 -0.317 RESID 13 (R): C 173.541 173.541 174.744 -1.203 RESID 13 (R): CA 54.258 54.258 54.562 -0.304 RESID 13 (R): CB 32.391 32.391 31.827 0.564 RESID 13 (R): H 8.537 8.537 8.226 0.311 RESID 14 (L): N 124.983 124.983 121.759 3.224 RESID 14 (L): HA 4.821 4.821 4.987 -0.166 RESID 14 (L): C 176.077 176.077 176.292 -0.215 RESID 14 (L): CA 53.090 53.090 53.037 0.053 RESID 14 (L): CB 42.526 42.526 42.381 0.145 RESID 14 (L): H 8.613 8.613 8.557 0.056 RESID 15 (C): N 127.290 127.290 123.939 3.351 RESID 15 (C): HA 4.615 4.615 4.829 -0.214 RESID 15 (C): C 173.593 173.593 174.963 -1.370 RESID 15 (C): CA 57.788 57.788 58.008 -0.220 RESID 15 (C): CB 29.344 29.344 28.429 0.915 RESID 15 (C): H 9.221 9.221 9.055 0.166 RESID 16 (C): N 125.599 125.599 125.345 0.254 RESID 16 (C): HA 4.658 4.658 5.085 -0.427 RESID 16 (C): C 172.669 172.669 174.706 -2.037 RESID 16 (C): CA 58.083 58.083 57.372 0.711 RESID 16 (C): CB 26.793 26.793 27.368 -0.575 RESID 16 (C): H 9.244 9.244 9.016 0.228 RESID 17 (L): N 125.275 125.275 127.868 -2.593 RESID 17 (L): HA 4.617 4.617 4.502 0.115 RESID 17 (L): C 176.005 176.005 176.010 -0.005 RESID 17 (L): CA 55.286 55.286 53.784 1.502 RESID 17 (L): CB 44.001 44.001 42.760 1.241 RESID 17 (L): H 8.764 8.764 8.806 -0.042 RESID 18 (E): N 121.631 121.631 125.659 -4.028 RESID 18 (E): HA 4.803 4.803 4.616 0.187 RESID 18 (E): C 175.370 175.370 176.104 -0.734 RESID 18 (E): CA 54.904 54.904 55.309 -0.405 RESID 18 (E): CB 31.355 31.355 30.348 1.007 RESID 18 (E): H 8.258 8.258 8.819 -0.561 RESID 19 (K): N 125.465 125.465 125.708 -0.243 RESID 19 (K): HA 3.084 3.084 4.046 -0.962 RESID 19 (K): C 176.678 176.678 176.439 0.239 RESID 19 (K): CA 58.801 58.801 56.505 2.296 RESID 19 (K): CB 32.349 32.349 33.438 -1.089 RESID 19 (K): H 8.251 8.251 8.503 -0.252 RESID 20 (G): N 113.155 113.155 113.140 0.015 RESID 20 (G): CA 44.092 44.092 44.407 -0.315 RESID 20 (G): H 7.052 7.052 8.678 -1.626 RESID 21 (P): HA 4.239 4.239 4.351 -0.112 RESID 21 (P): C 177.124 177.124 176.411 0.713 RESID 21 (P): CA 64.310 64.310 64.706 -0.396 RESID 21 (P): CB 31.468 31.468 32.012 -0.544 RESID 22 (N): N 115.282 115.282 114.322 0.960 RESID 22 (N): HA 4.989 4.989 4.678 0.311 RESID 22 (N): C 174.953 174.953 174.064 0.889 RESID 22 (N): CA 51.127 51.127 52.369 -1.242 RESID 22 (N): CB 38.526 38.526 39.039 -0.513 RESID 22 (N): H 8.482 8.482 7.921 0.561 RESID 23 (G): N 107.435 107.435 107.331 0.104 RESID 23 (G): C 174.591 174.591 172.280 2.311 RESID 23 (G): CA 44.540 44.540 44.836 -0.296 RESID 23 (G): H 7.516 7.516 7.363 0.153 RESID 24 (Y): N 127.462 127.462 121.020 6.442 RESID 24 (Y): HA 4.442 4.442 4.974 -0.532 RESID 24 (Y): C 176.712 176.712 175.973 0.739 RESID 24 (Y): CA 60.976 60.976 58.102 2.874 RESID 24 (Y): CB 39.912 39.912 41.072 -1.160 RESID 24 (Y): H 11.731 11.731 8.466 3.265 RESID 25 (G): N 109.114 109.114 105.472 3.642 RESID 25 (G): C 173.539 173.539 173.390 0.149 RESID 25 (G): CA 46.093 46.093 44.940 1.153 RESID 25 (G): H 10.256 10.256 8.147 2.109 RESID 26 (F): N 113.233 113.233 116.210 -2.977 RESID 26 (F): HA 5.691 5.691 5.680 0.011 RESID 26 (F): C 171.291 171.291 173.865 -2.574 RESID 26 (F): CA 54.734 54.734 54.494 0.240 RESID 26 (F): CB 41.542 41.542 41.697 -0.155 RESID 26 (F): H 7.910 7.910 7.312 0.598 RESID 27 (H): N 119.266 119.266 119.945 -0.679 RESID 27 (H): HA 5.985 5.985 4.934 1.051 RESID 27 (H): C 174.083 174.083 173.570 0.513 RESID 27 (H): CA 54.753 54.753 55.300 -0.547 RESID 27 (H): CB 31.881 31.881 31.952 -0.071 RESID 27 (H): H 8.706 8.706 9.273 -0.567 RESID 28 (L): N 128.190 128.190 127.559 0.631 RESID 28 (L): HA 5.206 5.206 5.444 -0.238 RESID 28 (L): C 175.334 175.334 175.027 0.307 RESID 28 (L): CA 53.171 53.171 53.565 -0.393 RESID 28 (L): CB 46.017 46.017 44.484 1.533 RESID 28 (L): H 9.327 9.327 8.903 0.424 RESID 29 (H): N 127.677 127.677 125.429 2.248 RESID 29 (H): HA 5.853 5.853 5.081 0.772 RESID 29 (H): C 172.923 172.923 173.556 -0.633 RESID 29 (H): CA 54.771 54.771 54.944 -0.173 RESID 29 (H): CB 33.458 33.458 33.793 -0.335 RESID 29 (H): H 10.290 10.290 9.179 1.111 RESID 30 (G): N 113.160 113.160 112.761 0.399 RESID 30 (G): C 171.943 171.943 172.408 -0.465 RESID 30 (G): CA 44.571 44.571 45.114 -0.543 RESID 30 (G): H 8.139 8.139 7.903 0.236 RESID 31 (E): N 120.770 120.770 122.985 -2.215 RESID 31 (E): HA 4.439 4.439 4.516 -0.077 RESID 31 (E): C 175.805 175.805 175.327 0.478 RESID 31 (E): CA 54.473 54.473 55.823 -1.350 RESID 31 (E): CB 32.363 32.363 30.062 2.301 RESID 31 (E): H 9.123 9.123 8.569 0.554 RESID 32 (K): N 124.597 124.597 125.886 -1.289 RESID 32 (K): HA 4.025 4.025 4.512 -0.487 RESID 32 (K): C 177.819 177.819 175.661 2.158 RESID 32 (K): CA 58.269 58.269 56.882 1.387 RESID 32 (K): CB 31.874 31.874 33.418 -1.544 RESID 32 (K): H 8.534 8.534 8.594 -0.060 RESID 33 (G): N 112.481 112.481 108.426 4.055 RESID 33 (G): C 173.451 173.451 174.630 -1.179 RESID 33 (G): CA 45.072 45.072 46.112 -1.040 RESID 33 (G): H 8.855 8.855 8.277 0.578 RESID 34 (K): N 119.731 119.731 120.153 -0.422 RESID 34 (K): HA 4.642 4.642 4.588 0.054 RESID 34 (K): C 176.186 176.186 176.531 -0.345 RESID 34 (K): CA 54.265 54.265 56.491 -2.226 RESID 34 (K): CB 34.866 34.866 32.596 2.270 RESID 34 (K): H 7.743 7.743 8.129 -0.386 RESID 35 (L): N 125.255 125.255 118.304 6.951 RESID 35 (L): HA 4.389 4.389 5.299 -0.910 RESID 35 (L): C 177.491 177.491 176.965 0.526 RESID 35 (L): CA 55.200 55.200 54.535 0.665 RESID 35 (L): CB 42.022 42.022 42.543 -0.521 RESID 35 (L): H 8.756 8.756 7.799 0.957 RESID 36 (G): N 112.190 112.190 111.224 0.966 RESID 36 (G): C 172.397 172.397 172.258 0.139 RESID 36 (G): CA 44.812 44.812 45.931 -1.119 RESID 36 (G): H 8.558 8.558 8.353 0.205 RESID 37 (Q): N 120.566 120.566 120.222 0.344 RESID 37 (Q): HA 4.956 4.956 4.694 0.262 RESID 37 (Q): C 174.373 174.373 173.163 1.210 RESID 37 (Q): CA 53.004 53.004 53.732 -0.728 RESID 37 (Q): CB 29.827 29.827 30.431 -0.604 RESID 37 (Q): H 8.523 8.523 7.777 0.746 RESID 38 (Y): N 119.458 119.458 120.802 -1.344 RESID 38 (Y): HA 5.312 5.312 5.340 -0.028 RESID 38 (Y): C 175.697 175.697 174.956 0.741 RESID 38 (Y): CA 55.754 55.754 56.655 -0.901 RESID 38 (Y): CB 42.509 42.509 42.538 -0.030 RESID 38 (Y): H 9.178 9.178 8.690 0.488 RESID 39 (I): N 121.489 121.489 122.888 -1.399 RESID 39 (I): HA 4.543 4.543 4.681 -0.138 RESID 39 (I): C 175.660 175.660 176.160 -0.500 RESID 39 (I): CA 58.638 58.638 60.577 -1.939 RESID 39 (I): CB 34.914 34.914 36.602 -1.688 RESID 39 (I): H 9.377 9.377 8.930 0.447 RESID 40 (R): N 129.668 129.668 127.157 2.511 RESID 40 (R): HA 4.315 4.315 4.424 -0.109 RESID 40 (R): C 175.098 175.098 175.976 -0.878 RESID 40 (R): CA 56.915 56.915 56.434 0.481 RESID 40 (R): CB 31.459 31.459 31.795 -0.336 RESID 40 (R): H 9.198 9.198 9.224 -0.026 RESID 41 (L): N 116.188 116.188 118.606 -2.418 RESID 41 (L): HA 4.361 4.361 4.771 -0.410 RESID 41 (L): C 174.101 174.101 174.384 -0.283 RESID 41 (L): CA 54.728 54.728 54.657 0.071 RESID 41 (L): CB 45.040 45.040 46.036 -0.996 RESID 41 (L): H 7.256 7.256 7.739 -0.483 RESID 42 (V): N 126.199 126.199 124.183 2.016 RESID 42 (V): HA 4.285 4.285 4.874 -0.589 RESID 42 (V): C 175.715 175.715 174.703 1.012 RESID 42 (V): CA 61.802 61.802 60.044 1.758 RESID 42 (V): CB 32.891 32.891 34.792 -1.901 RESID 42 (V): H 8.833 8.833 8.455 0.378 RESID 43 (E): N 128.308 128.308 128.741 -0.433 RESID 43 (E): HA 4.284 4.284 4.800 -0.516 RESID 43 (E): CA 54.706 54.706 53.102 1.604 RESID 43 (E): CB 27.816 27.816 31.480 -3.664 RESID 43 (E): H 9.018 9.018 8.801 0.217 RESID 44 (P): HA 4.528 4.528 4.378 0.150 RESID 44 (P): C 178.398 178.398 176.940 1.458 RESID 44 (P): CA 63.266 63.266 64.099 -0.833 RESID 44 (P): CB 31.431 31.431 32.084 -0.653 RESID 45 (G): N 113.447 113.447 105.594 7.853 RESID 45 (G): C 173.648 173.648 174.328 -0.680 RESID 45 (G): CA 45.561 45.561 44.520 1.041 RESID 45 (G): H 9.467 9.467 8.005 1.462 RESID 46 (S): N 114.357 114.357 115.810 -1.453 RESID 46 (S): HA 4.713 4.713 4.960 -0.247 RESID 46 (S): CA 57.146 57.146 55.119 2.027 RESID 46 (S): CB 64.398 64.398 64.839 -0.441 RESID 46 (S): H 7.522 7.522 7.603 -0.081 RESID 47 (P): HA 4.340 4.340 4.360 -0.020 RESID 47 (P): C 180.066 180.066 177.642 2.424 RESID 47 (P): CA 65.846 65.846 64.910 0.936 RESID 47 (P): CB 32.881 32.881 31.668 1.213 RESID 48 (A): N 117.519 117.519 121.117 -3.598 RESID 48 (A): HA 3.814 3.814 3.981 -0.167 RESID 48 (A): C 177.106 177.106 179.302 -2.196 RESID 48 (A): CA 55.153 55.153 55.181 -0.028 RESID 48 (A): CB 20.146 20.146 18.432 1.714 RESID 48 (A): H 8.291 8.291 7.790 0.501 RESID 49 (E): N 120.456 120.456 117.165 3.291 RESID 49 (E): HA 3.869 3.869 4.284 -0.415 RESID 49 (E): C 181.226 181.226 179.434 1.792 RESID 49 (E): CA 59.224 59.224 58.424 0.800 RESID 49 (E): CB 29.760 29.760 28.973 0.787 RESID 49 (E): H 8.094 8.094 7.977 0.117 RESID 50 (K): N 121.041 121.041 118.397 2.644 RESID 50 (K): HA 3.967 3.967 4.220 -0.253 RESID 50 (K): C 177.623 177.623 177.583 0.040 RESID 50 (K): CA 58.783 58.783 57.807 0.976 RESID 50 (K): CB 31.847 31.847 31.797 0.050 RESID 50 (K): H 8.357 8.357 8.050 0.307 RESID 51 (A): N 117.268 117.268 120.792 -3.524 RESID 51 (A): HA 4.337 4.337 4.230 0.107 RESID 51 (A): C 177.655 177.655 177.135 0.520 RESID 51 (A): CA 52.161 52.161 52.858 -0.697 RESID 51 (A): CB 20.729 20.729 19.498 1.231 RESID 51 (A): H 7.724 7.724 7.563 0.161 RESID 52 (G): N 103.239 103.239 105.096 -1.857 RESID 52 (G): C 174.931 174.931 174.284 0.647 RESID 52 (G): CA 45.068 45.068 44.945 0.123 RESID 52 (G): H 7.552 7.552 7.537 0.015 RESID 53 (L): N 120.997 120.997 122.809 -1.812 RESID 53 (L): HA 3.876 3.876 4.106 -0.230 RESID 53 (L): C 174.899 174.899 175.327 -0.428 RESID 53 (L): CA 55.206 55.206 56.039 -0.833 RESID 53 (L): CB 43.550 43.550 42.254 1.296 RESID 53 (L): H 7.403 7.403 7.272 0.131 RESID 54 (L): N 122.996 122.996 126.580 -3.584 RESID 54 (L): HA 4.542 4.542 4.635 -0.093 RESID 54 (L): C 176.168 176.168 177.110 -0.942 RESID 54 (L): CA 52.995 52.995 53.235 -0.240 RESID 54 (L): CB 45.607 45.607 44.187 1.420 RESID 54 (L): H 8.535 8.535 8.430 0.105 RESID 55 (A): N 122.344 122.344 124.642 -2.298 RESID 55 (A): HA 3.805 3.805 4.312 -0.507 RESID 55 (A): C 179.341 179.341 176.897 2.444 RESID 55 (A): CA 53.015 53.015 52.203 0.812 RESID 55 (A): CB 17.146 17.146 17.577 -0.431 RESID 55 (A): H 8.555 8.555 8.659 -0.104 RESID 56 (G): N 112.777 112.777 107.073 5.704 RESID 56 (G): C 174.482 174.482 173.029 1.453 RESID 56 (G): CA 44.184 44.184 45.242 -1.058 RESID 56 (G): H 9.495 9.495 7.953 1.542 RESID 57 (D): N 122.340 122.340 120.961 1.379 RESID 57 (D): HA 4.575 4.575 5.254 -0.679 RESID 57 (D): C 174.582 174.582 174.997 -0.415 RESID 57 (D): CA 55.324 55.324 53.776 1.548 RESID 57 (D): CB 41.985 41.985 44.206 -2.221 RESID 57 (D): H 7.976 7.976 7.647 0.329 RESID 58 (R): N 121.851 121.851 119.987 1.864 RESID 58 (R): HA 4.275 4.275 4.879 -0.604 RESID 58 (R): C 175.555 175.555 175.090 0.465 RESID 58 (R): CA 54.714 54.714 54.620 0.094 RESID 58 (R): CB 32.425 32.425 31.971 0.454 RESID 58 (R): H 8.610 8.610 9.017 -0.407 RESID 59 (L): N 126.363 126.363 125.450 0.913 RESID 59 (L): HA 4.106 4.106 4.650 -0.544 RESID 59 (L): C 174.627 174.627 175.443 -0.816 RESID 59 (L): CA 55.236 55.236 54.456 0.780 RESID 59 (L): CB 43.028 43.028 43.038 -0.010 RESID 59 (L): H 8.143 8.143 7.834 0.309 RESID 60 (V): N 124.045 124.045 124.375 -0.330 RESID 60 (V): HA 3.983 3.983 3.965 0.018 RESID 60 (V): CA 63.831 63.831 64.159 -0.328 RESID 60 (V): CB 33.328 33.328 32.844 0.484 RESID 60 (V): H 8.830 8.830 9.123 -0.293 RESID 61 (E): N 112.667 112.667 116.560 -3.893 RESID 61 (E): HA 5.247 5.247 5.102 0.145 RESID 61 (E): C 175.760 175.760 174.986 0.774 RESID 61 (E): CA 54.229 54.229 54.631 -0.402 RESID 61 (E): CB 34.470 34.470 33.329 1.141 RESID 61 (E): H 7.392 7.392 7.616 -0.224 RESID 62 (V): N 118.225 118.225 120.736 -2.511 RESID 62 (V): HA 4.371 4.371 4.701 -0.330 RESID 62 (V): C 175.624 175.624 175.821 -0.197 RESID 62 (V): CA 60.751 60.751 60.204 0.547 RESID 62 (V): CB 33.419 33.419 33.232 0.187 RESID 62 (V): H 8.380 8.380 8.902 -0.522 RESID 63 (N): N 129.457 129.457 127.481 1.976 RESID 63 (N): HA 4.239 4.239 4.356 -0.117 RESID 63 (N): C 175.094 175.094 175.126 -0.032 RESID 63 (N): CA 53.686 53.686 54.582 -0.896 RESID 63 (N): CB 36.478 36.478 37.797 -1.319 RESID 63 (N): H 9.930 9.930 9.353 0.577 RESID 64 (G): N 103.246 103.246 105.812 -2.566 RESID 64 (G): C 173.319 173.319 173.227 0.092 RESID 64 (G): CA 45.111 45.111 45.123 -0.012 RESID 64 (G): H 9.290 9.290 9.245 0.045 RESID 65 (E): N 119.126 119.126 122.310 -3.184 RESID 65 (E): HA 4.544 4.544 4.536 0.008 RESID 65 (E): C 175.098 175.098 175.004 0.094 RESID 65 (E): CA 53.736 53.736 54.394 -0.658 RESID 65 (E): CB 30.595 30.595 31.372 -0.777 RESID 65 (E): H 7.565 7.565 7.635 -0.070 RESID 66 (N): N 123.554 123.554 123.159 0.395 RESID 66 (N): HA 4.731 4.731 4.610 0.121 RESID 66 (N): C 176.386 176.386 175.890 0.496 RESID 66 (N): CA 55.267 55.267 54.304 0.963 RESID 66 (N): CB 39.512 39.512 38.952 0.560 RESID 66 (N): H 8.960 8.960 8.909 0.051 RESID 67 (V): N 117.681 117.681 118.087 -0.406 RESID 67 (V): HA 4.567 4.567 4.615 -0.048 RESID 67 (V): C 177.518 177.518 175.938 1.580 RESID 67 (V): CA 59.860 59.860 61.641 -1.781 RESID 67 (V): CB 31.309 31.309 32.940 -1.631 RESID 67 (V): H 8.240 8.240 8.924 -0.684 RESID 68 (E): N 122.692 122.692 121.061 1.631 RESID 68 (E): HA 3.924 3.924 4.432 -0.508 RESID 68 (E): C 177.582 177.582 176.355 1.227 RESID 68 (E): CA 60.042 60.042 57.437 2.605 RESID 68 (E): CB 30.867 30.867 28.623 2.244 RESID 68 (E): H 8.579 8.579 7.982 0.597 RESID 69 (K): N 114.612 114.612 116.192 -1.580 RESID 69 (K): HA 4.518 4.518 4.529 -0.011 RESID 69 (K): C 176.553 176.553 176.230 0.323 RESID 69 (K): CA 54.763 54.763 55.035 -0.272 RESID 69 (K): CB 31.805 31.805 32.473 -0.668 RESID 69 (K): H 8.743 8.743 7.974 0.769 RESID 70 (E): N 119.969 119.969 120.733 -0.764 RESID 70 (E): HA 4.366 4.366 4.443 -0.077 RESID 70 (E): C 176.404 176.404 176.786 -0.382 RESID 70 (E): CA 56.249 56.249 56.067 0.182 RESID 70 (E): CB 31.382 31.382 30.245 1.137 RESID 70 (E): H 6.975 6.975 7.868 -0.893 RESID 71 (T): N 110.273 110.273 111.661 -1.388 RESID 71 (T): HA 4.282 4.282 5.231 -0.949 RESID 71 (T): C 174.855 174.855 176.536 -1.681 RESID 71 (T): CA 60.333 60.333 62.360 -2.027 RESID 71 (T): CB 71.349 71.349 70.407 0.942 RESID 71 (T): H 8.671 8.671 8.310 0.361 RESID 72 (H): N 119.968 119.968 121.787 -1.819 RESID 72 (H): HA 3.553 3.553 4.139 -0.586 RESID 72 (H): C 176.331 176.331 177.486 -1.155 RESID 72 (H): CA 60.813 60.813 60.915 -0.102 RESID 72 (H): CB 28.810 28.810 29.909 -1.099 RESID 72 (H): H 8.816 8.816 9.012 -0.196 RESID 73 (Q): N 114.321 114.321 118.108 -3.787 RESID 73 (Q): HA 3.821 3.821 3.963 -0.142 RESID 73 (Q): C 179.103 179.103 178.475 0.628 RESID 73 (Q): CA 58.770 58.770 59.273 -0.503 RESID 73 (Q): CB 27.836 27.836 28.315 -0.479 RESID 73 (Q): H 8.626 8.626 8.472 0.154 RESID 74 (Q): N 120.108 120.108 119.165 0.943 RESID 74 (Q): HA 3.899 3.899 4.046 -0.147 RESID 74 (Q): C 179.352 179.352 178.688 0.664 RESID 74 (Q): CA 58.766 58.766 58.531 0.235 RESID 74 (Q): CB 28.701 28.701 28.334 0.367 RESID 74 (Q): H 7.695 7.695 8.023 -0.328 RESID 75 (V): N 121.568 121.568 119.757 1.811 RESID 75 (V): HA 3.282 3.282 3.623 -0.341 RESID 75 (V): C 177.727 177.727 178.084 -0.357 RESID 75 (V): CA 67.876 67.876 66.348 1.528 RESID 75 (V): CB 30.827 30.827 31.465 -0.638 RESID 75 (V): H 8.219 8.219 8.099 0.120 RESID 76 (V): N 119.965 119.965 119.175 0.790 RESID 76 (V): HA 3.118 3.118 3.582 -0.464 RESID 76 (V): C 178.072 178.072 178.123 -0.051 RESID 76 (V): CA 67.384 67.384 66.033 1.351 RESID 76 (V): CB 31.370 31.370 30.665 0.705 RESID 76 (V): H 8.412 8.412 7.397 1.015 RESID 77 (S): N 113.752 113.752 115.389 -1.637 RESID 77 (S): HA 3.993 3.993 4.073 -0.080 RESID 77 (S): C 177.038 177.038 176.720 0.318 RESID 77 (S): CA 62.262 62.262 61.976 0.286 RESID 77 (S): CB 62.275 62.275 63.096 -0.821 RESID 77 (S): H 8.079 8.079 8.652 -0.573 RESID 78 (R): N 120.883 120.883 120.332 0.551 RESID 78 (R): HA 3.965 3.965 4.033 -0.068 RESID 78 (R): C 179.352 179.352 178.724 0.628 RESID 78 (R): CA 59.252 59.252 59.150 0.102 RESID 78 (R): CB 30.790 30.790 30.258 0.532 RESID 78 (R): H 7.671 7.671 7.883 -0.212 RESID 79 (I): N 118.977 118.977 118.931 0.046 RESID 79 (I): HA 3.470 3.470 3.757 -0.287 RESID 79 (I): C 178.670 178.670 178.377 0.293 RESID 79 (I): CA 65.299 65.299 64.784 0.516 RESID 79 (I): CB 37.464 37.464 37.791 -0.327 RESID 79 (I): H 7.947 7.947 7.678 0.269 RESID 80 (R): N 119.197 119.197 119.203 -0.006 RESID 80 (R): HA 4.078 4.078 4.119 -0.041 RESID 80 (R): C 177.587 177.587 178.246 -0.659 RESID 80 (R): CA 59.267 59.267 59.318 -0.051 RESID 80 (R): CB 29.871 29.871 29.845 0.026 RESID 80 (R): H 8.626 8.626 8.231 0.395 RESID 81 (A): N 119.014 119.014 120.733 -1.719 RESID 81 (A): HA 4.065 4.065 4.241 -0.176 RESID 81 (A): C 177.945 177.945 177.669 0.276 RESID 81 (A): CA 53.214 53.214 52.385 0.829 RESID 81 (A): CB 18.517 18.517 18.700 -0.183 RESID 81 (A): H 7.569 7.569 7.437 0.132 RESID 82 (A): N 120.835 120.835 120.354 0.481 RESID 82 (A): HA 4.273 4.273 4.237 0.036 RESID 82 (A): C 177.427 177.427 176.908 0.519 RESID 82 (A): CA 51.901 51.901 52.165 -0.264 RESID 82 (A): CB 18.111 18.111 20.066 -1.955 RESID 82 (A): H 7.115 7.115 7.423 -0.308 RESID 83 (L): N 121.263 121.263 121.748 -0.485 RESID 83 (L): HA 4.057 4.057 4.125 -0.068 RESID 83 (L): C 177.409 177.409 178.056 -0.647 RESID 83 (L): CA 56.741 56.741 56.779 -0.037 RESID 83 (L): CB 40.740 40.740 42.312 -1.572 RESID 83 (L): H 8.294 8.294 8.893 -0.599 RESID 84 (N): N 115.770 115.770 115.496 0.274 RESID 84 (N): HA 4.553 4.553 4.749 -0.196 RESID 84 (N): C 173.694 173.694 173.919 -0.225 RESID 84 (N): CA 54.743 54.743 53.834 0.909 RESID 84 (N): CB 39.481 39.481 39.400 0.081 RESID 84 (N): H 8.640 8.640 8.118 0.522 RESID 85 (A): N 124.521 124.521 122.044 2.477 RESID 85 (A): HA 5.087 5.087 5.714 -0.627 RESID 85 (A): C 175.479 175.479 176.353 -0.874 RESID 85 (A): CA 52.153 52.153 50.303 1.850 RESID 85 (A): CB 21.567 21.567 21.451 0.116 RESID 85 (A): H 7.873 7.873 7.841 0.032 RESID 86 (V): N 116.035 116.035 121.049 -5.014 RESID 86 (V): HA 4.598 4.598 4.421 0.177 RESID 86 (V): C 171.617 171.617 174.045 -2.428 RESID 86 (V): CA 60.246 60.246 59.613 0.633 RESID 86 (V): CB 34.936 34.936 35.791 -0.855 RESID 86 (V): H 8.375 8.375 8.464 -0.089 RESID 87 (R): N 125.113 125.113 126.886 -1.773 RESID 87 (R): HA 5.124 5.124 4.430 0.694 RESID 87 (R): C 175.443 175.443 175.320 0.123 RESID 87 (R): CA 53.954 53.954 55.969 -2.015 RESID 87 (R): CB 31.368 31.368 30.537 0.831 RESID 87 (R): H 8.364 8.364 8.748 -0.384 RESID 88 (L): N 125.068 125.068 126.805 -1.737 RESID 88 (L): HA 5.019 5.019 5.044 -0.025 RESID 88 (L): C 173.992 173.992 175.551 -1.559 RESID 88 (L): CA 52.189 52.189 53.275 -1.086 RESID 88 (L): CB 43.415 43.415 43.608 -0.193 RESID 88 (L): H 9.182 9.182 8.884 0.298 RESID 89 (L): N 127.397 127.397 128.719 -1.322 RESID 89 (L): HA 5.227 5.227 4.840 0.387 RESID 89 (L): C 175.769 175.769 175.095 0.674 RESID 89 (L): CA 53.724 53.724 54.297 -0.573 RESID 89 (L): CB 42.546 42.546 43.320 -0.774 RESID 89 (L): H 8.591 8.591 8.053 0.538 RESID 90 (V): N 120.166 120.166 121.027 -0.861 RESID 90 (V): HA 5.445 5.445 5.270 0.175 RESID 90 (V): C 174.200 174.200 173.549 0.651 RESID 90 (V): CA 58.126 58.126 59.090 -0.964 RESID 90 (V): CB 36.971 36.971 35.869 1.102 RESID 90 (V): H 9.062 9.062 9.210 -0.148 RESID 91 (V): N 111.939 111.939 121.189 -9.250 RESID 91 (V): HA 4.794 4.794 4.551 0.243 RESID 91 (V): C 174.210 174.210 173.720 0.490 RESID 91 (V): CA 59.026 59.026 59.619 -0.593 RESID 91 (V): CB 35.509 35.509 35.880 -0.371 RESID 91 (V): H 8.121 8.121 8.146 -0.025 RESID 92 (D): N 126.604 126.604 129.271 -2.667 RESID 92 (D): HA 4.994 4.994 5.276 -0.282 RESID 92 (D): CA 53.200 53.200 53.980 -0.780 RESID 92 (D): CB 39.975 39.975 40.795 -0.820 RESID 92 (D): H 7.857 7.857 8.689 -0.832 RESID 93 (P): HA 4.437 4.437 4.277 0.160 RESID 93 (P): C 179.468 179.468 178.128 1.340 RESID 93 (P): CA 66.369 66.369 65.201 1.168 RESID 93 (P): CB 32.372 32.372 31.942 0.430 RESID 94 (E): N 119.397 119.397 118.281 1.116 RESID 94 (E): HA 4.079 4.079 4.076 0.003 RESID 94 (E): C 179.450 179.450 178.056 1.394 RESID 94 (E): CA 59.302 59.302 59.824 -0.522 RESID 94 (E): CB 28.833 28.833 28.955 -0.122 RESID 94 (E): H 8.185 8.185 8.750 -0.565 RESID 95 (T): N 120.938 120.938 114.647 6.291 RESID 95 (T): HA 3.761 3.761 4.009 -0.248 RESID 95 (T): C 175.931 175.931 176.368 -0.437 RESID 95 (T): CA 65.877 65.877 66.866 -0.989 RESID 95 (T): CB 67.036 67.036 68.501 -1.465 RESID 95 (T): H 8.387 8.387 7.892 0.495 RESID 96 (D): N 120.544 120.544 121.946 -1.402 RESID 96 (D): HA 4.262 4.262 4.285 -0.023 RESID 96 (D): C 178.452 178.452 177.992 0.460 RESID 96 (D): CA 56.244 56.244 57.858 -1.614 RESID 96 (D): CB 41.033 41.033 40.921 0.112 RESID 96 (D): H 8.462 8.462 8.731 -0.269 RESID 97 (E): N 117.133 117.133 120.094 -2.961 RESID 97 (E): HA 3.894 3.894 4.127 -0.233 RESID 97 (E): C 178.833 178.833 178.670 0.163 RESID 97 (E): CA 59.252 59.252 59.008 0.244 RESID 97 (E): CB 29.283 29.283 29.646 -0.363 RESID 97 (E): H 7.725 7.725 7.565 0.160 RESID 98 (Q): N 118.645 118.645 119.607 -0.962 RESID 98 (Q): HA 4.017 4.017 4.074 -0.057 RESID 98 (Q): C 178.799 178.799 178.496 0.303 RESID 98 (Q): CA 58.287 58.287 58.377 -0.090 RESID 98 (Q): CB 27.844 27.844 28.257 -0.413 RESID 98 (Q): H 7.770 7.770 7.487 0.283 RESID 99 (L): N 119.110 119.110 119.462 -0.352 RESID 99 (L): HA 3.957 3.957 3.971 -0.014 RESID 99 (L): C 179.667 179.667 179.246 0.421 RESID 99 (L): CA 57.792 57.792 57.576 0.216 RESID 99 (L): CB 39.926 39.926 41.266 -1.340 RESID 99 (L): H 8.608 8.608 8.204 0.404 RESID 100 (Q): N 118.449 118.449 117.953 0.496 RESID 100 (Q): HA 4.035 4.035 3.965 0.070 RESID 100 (Q): C 179.787 179.787 177.654 2.133 RESID 100 (Q): CA 58.304 58.304 58.750 -0.446 RESID 100 (Q): CB 27.761 27.761 28.513 -0.752 RESID 100 (Q): H 8.234 8.234 8.013 0.221 RESID 101 (K): N 120.180 120.180 117.786 2.394 RESID 101 (K): HA 3.977 3.977 4.082 -0.105 RESID 101 (K): C 178.543 178.543 178.401 0.142 RESID 101 (K): CA 58.785 58.785 58.273 0.512 RESID 101 (K): CB 31.883 31.883 31.791 0.092 RESID 101 (K): H 7.828 7.828 7.568 0.260 RESID 102 (L): N 117.630 117.630 117.107 0.523 RESID 102 (L): HA 4.200 4.200 3.997 0.203 RESID 102 (L): C 177.569 177.569 179.026 -1.457 RESID 102 (L): CA 55.217 55.217 56.169 -0.952 RESID 102 (L): CB 43.026 43.026 42.194 0.833 RESID 102 (L): H 7.566 7.566 7.114 0.452 RESID 103 (G): N 108.792 108.792 105.986 2.806 RESID 103 (G): C 174.645 174.645 174.726 -0.081 RESID 103 (G): CA 45.653 45.653 46.254 -0.601 RESID 103 (G): H 7.876 7.876 8.710 -0.834 RESID 104 (V): N 120.385 120.385 123.550 -3.165 RESID 104 (V): HA 3.886 3.886 4.030 -0.144 RESID 104 (V): C 175.370 175.370 175.048 0.322 RESID 104 (V): CA 61.915 61.915 61.194 0.721 RESID 104 (V): CB 32.873 32.873 30.923 1.950 RESID 104 (V): H 7.764 7.764 7.615 0.149 RESID 105 (Q): N 124.948 124.948 120.756 4.192 RESID 105 (Q): HA 4.176 4.176 4.019 0.157 RESID 105 (Q): CA 55.699 55.699 56.569 -0.869 RESID 105 (Q): CB 28.826 28.826 26.253 2.573 RESID 105 (Q): H 8.291 8.291 8.469 -0.178 RESID 106 (V): HA 3.509 3.509 4.029 -0.520 RESID 106 (V): CA 64.391 64.391 63.110 1.281 RESID 106 (V): CB 30.336 30.336 31.527 -1.191 RESID 106 (V): H 8.579 8.579 8.324 0.255 RESID 108 (E): HA 3.638 3.638 4.432 -0.794 RESID 108 (E): CA 59.799 59.799 56.149 3.650 RESID 108 (E): CB 29.305 29.305 29.451 -0.146 RESID 108 (E): H 8.603 8.603 7.991 0.612 RESID 110 (L): HA 4.090 4.090 4.137 -0.047 RESID 110 (L): C 177.927 177.927 177.916 0.011 RESID 110 (L): CA 56.263 56.263 56.679 -0.416 RESID 110 (L): CB 41.992 41.992 40.995 0.997 RESID 111 (L): N 116.789 116.789 114.990 1.799 RESID 111 (L): HA 4.130 4.130 4.136 -0.006 RESID 111 (L): C 177.641 177.641 177.421 0.220 RESID 111 (L): CA 55.736 55.736 56.491 -0.755 RESID 111 (L): CB 41.020 41.020 41.912 -0.892 RESID 111 (L): H 7.857 7.857 7.862 -0.005 RESID 112 (R): N 119.089 119.089 119.534 -0.445 RESID 112 (R): HA 4.211 4.211 4.372 -0.161 RESID 112 (R): C 176.289 176.289 175.158 1.131 RESID 112 (R): CA 55.717 55.717 53.756 1.961 RESID 112 (R): CB 30.340 30.340 27.520 2.820 RESID 112 (R): H 7.568 7.568 7.426 0.142 RESID 113 (A): N 123.800 123.800 125.631 -1.831 RESID 113 (A): HA 4.187 4.187 4.329 -0.142 RESID 113 (A): C 177.826 177.826 176.838 0.988 RESID 113 (A): CA 52.678 52.678 51.959 0.719 RESID 113 (A): CB 18.661 18.661 18.274 0.387 RESID 113 (A): H 7.999 7.999 7.891 0.108 RESID 114 (Q): N 118.539 118.539 123.055 -4.516 RESID 114 (Q): HA 4.204 4.204 4.479 -0.275 RESID 114 (Q): C 175.858 175.858 176.180 -0.322 RESID 114 (Q): CA 55.594 55.594 55.365 0.229 RESID 114 (Q): CB 28.815 28.815 30.187 -1.372 RESID 114 (Q): H 8.175 8.175 7.759 0.416 RESID 115 (E): N 121.621 121.621 123.985 -2.364 RESID 115 (E): HA 4.179 4.179 4.429 -0.250 RESID 115 (E): C 175.680 175.680 175.803 -0.123 RESID 115 (E): CA 55.746 55.746 55.786 -0.040 RESID 115 (E): CB 30.081 30.081 29.739 0.342 RESID 115 (E): H 8.218 8.218 8.616 -0.398 RESID 116 (A): N 126.459 126.459 122.400 4.059 RESID 116 (A): HA 4.502 4.502 4.076 0.426 RESID 116 (A): CA 50.149 50.149 51.765 -1.616 RESID 116 (A): CB 17.669 17.669 18.095 -0.425 RESID 116 (A): H 8.315 8.315 8.018 0.297 RESID 117 (P): HA 4.353 4.353 4.289 0.064 RESID 117 (P): C 177.623 177.623 176.748 0.875 RESID 117 (P): CA 62.951 62.951 63.225 -0.274 RESID 117 (P): CB 31.804 31.804 30.052 1.752 RESID 118 (G): N 109.255 109.255 111.108 -1.853 RESID 118 (G): C 173.915 173.915 172.887 1.028 RESID 118 (G): CA 45.057 45.057 44.203 0.855 RESID 118 (G): H 8.468 8.468 7.884 0.584 RESID 119 (Q): N 120.016 120.016 121.921 -1.905 RESID 119 (Q): HA 4.264 4.264 4.625 -0.361 RESID 119 (Q): C 174.735 174.735 174.927 -0.192 RESID 119 (Q): CA 55.213 55.213 55.362 -0.149 RESID 119 (Q): CB 29.309 29.309 28.760 0.549 RESID 119 (Q): H 8.132 8.132 8.413 -0.281 N HA C CA CB H RESID 6 (D): 0.203 -0.305 ----- 1.066 -1.867 -0.005 RESID 7 (P): ----- -0.100 -0.470 0.702 -0.743 ----- RESID 8 (F): -1.253 0.204 0.070 -1.369 0.871 -0.493 RESID 9 (T): -4.235 -0.164 -1.024 0.849 -1.525 -0.002 RESID 10 (M): 1.938 0.262 ----- -3.465 ----- -0.874 RESID 11 (L): ----- 0.339 ----- -0.787 2.472 ----- RESID 12 (P): ----- 0.273 -2.716 -0.814 -0.262 ----- RESID 13 (R): -5.093 -0.317 -1.203 -0.304 0.564 0.311 RESID 14 (L): 3.224 -0.166 -0.215 0.053 0.145 0.056 RESID 15 (C): 3.351 -0.214 -1.370 -0.220 0.915 0.166 RESID 16 (C): 0.254 -0.427 -2.037 0.711 -0.575 0.228 RESID 17 (L): -2.593 0.115 -0.005 1.502 1.241 -0.042 RESID 18 (E): -4.028 0.187 -0.734 -0.405 1.007 -0.561 RESID 19 (K): -0.243 -0.962 0.239 2.296 -1.089 -0.252 RESID 20 (G): 0.015 ----- ----- -0.315 ----- -1.626 RESID 21 (P): ----- -0.112 0.713 -0.396 -0.544 ----- RESID 22 (N): 0.960 0.311 0.889 -1.242 -0.513 0.561 RESID 23 (G): 0.104 ----- 2.311 -0.296 ----- 0.153 RESID 24 (Y): 6.442 -0.532 0.739 2.874 -1.160 3.265 RESID 25 (G): 3.642 ----- 0.149 1.153 ----- 2.109 RESID 26 (F): -2.977 0.011 -2.574 0.240 -0.155 0.598 RESID 27 (H): -0.679 1.051 0.513 -0.547 -0.071 -0.567 RESID 28 (L): 0.631 -0.238 0.307 -0.393 1.533 0.424 RESID 29 (H): 2.248 0.772 -0.633 -0.173 -0.335 1.111 RESID 30 (G): 0.399 ----- -0.465 -0.543 ----- 0.236 RESID 31 (E): -2.215 -0.077 0.478 -1.350 2.301 0.554 RESID 32 (K): -1.289 -0.487 2.158 1.387 -1.544 -0.060 RESID 33 (G): 4.055 ----- -1.179 -1.040 ----- 0.578 RESID 34 (K): -0.422 0.054 -0.345 -2.226 2.270 -0.386 RESID 35 (L): 6.951 -0.910 0.526 0.665 -0.521 0.957 RESID 36 (G): 0.966 ----- 0.139 -1.119 ----- 0.205 RESID 37 (Q): 0.344 0.262 1.210 -0.728 -0.604 0.746 RESID 38 (Y): -1.344 -0.028 0.741 -0.901 -0.030 0.488 RESID 39 (I): -1.399 -0.138 -0.500 -1.939 -1.688 0.447 RESID 40 (R): 2.511 -0.109 -0.878 0.481 -0.336 -0.026 RESID 41 (L): -2.418 -0.410 -0.283 0.071 -0.996 -0.483 RESID 42 (V): 2.016 -0.589 1.012 1.758 -1.901 0.378 RESID 43 (E): -0.433 -0.516 ----- 1.604 -3.664 0.217 RESID 44 (P): ----- 0.150 1.458 -0.833 -0.653 ----- RESID 45 (G): 7.853 ----- -0.680 1.041 ----- 1.462 RESID 46 (S): -1.453 -0.247 ----- 2.027 -0.441 -0.081 RESID 47 (P): ----- -0.020 2.424 0.936 1.213 ----- RESID 48 (A): -3.598 -0.167 -2.196 -0.028 1.714 0.501 RESID 49 (E): 3.291 -0.415 1.792 0.800 0.787 0.117 RESID 50 (K): 2.644 -0.253 0.040 0.976 0.050 0.307 RESID 51 (A): -3.524 0.107 0.520 -0.697 1.231 0.161 RESID 52 (G): -1.857 ----- 0.647 0.123 ----- 0.015 RESID 53 (L): -1.812 -0.230 -0.428 -0.833 1.296 0.131 RESID 54 (L): -3.584 -0.093 -0.942 -0.240 1.420 0.105 RESID 55 (A): -2.298 -0.507 2.444 0.812 -0.431 -0.104 RESID 56 (G): 5.704 ----- 1.453 -1.058 ----- 1.542 RESID 57 (D): 1.379 -0.679 -0.415 1.548 -2.221 0.329 RESID 58 (R): 1.864 -0.604 0.465 0.094 0.454 -0.407 RESID 59 (L): 0.913 -0.544 -0.816 0.780 -0.010 0.309 RESID 60 (V): -0.330 0.018 ----- -0.328 0.484 -0.293 RESID 61 (E): -3.893 0.145 0.774 -0.402 1.141 -0.224 RESID 62 (V): -2.511 -0.330 -0.197 0.547 0.187 -0.522 RESID 63 (N): 1.976 -0.117 -0.032 -0.896 -1.319 0.577 RESID 64 (G): -2.566 ----- 0.092 -0.012 ----- 0.045 RESID 65 (E): -3.184 0.008 0.094 -0.658 -0.777 -0.070 RESID 66 (N): 0.395 0.121 0.496 0.963 0.560 0.051 RESID 67 (V): -0.406 -0.048 1.580 -1.781 -1.631 -0.684 RESID 68 (E): 1.631 -0.508 1.227 2.605 2.244 0.597 RESID 69 (K): -1.580 -0.011 0.323 -0.272 -0.668 0.769 RESID 70 (E): -0.764 -0.077 -0.382 0.182 1.137 -0.893 RESID 71 (T): -1.388 -0.949 -1.681 -2.027 0.942 0.361 RESID 72 (H): -1.819 -0.586 -1.155 -0.102 -1.099 -0.196 RESID 73 (Q): -3.787 -0.142 0.628 -0.503 -0.479 0.154 RESID 74 (Q): 0.943 -0.147 0.664 0.235 0.367 -0.328 RESID 75 (V): 1.811 -0.341 -0.357 1.528 -0.638 0.120 RESID 76 (V): 0.790 -0.464 -0.051 1.351 0.705 1.015 RESID 77 (S): -1.637 -0.080 0.318 0.286 -0.821 -0.573 RESID 78 (R): 0.551 -0.068 0.628 0.102 0.532 -0.212 RESID 79 (I): 0.046 -0.287 0.293 0.516 -0.327 0.269 RESID 80 (R): -0.006 -0.041 -0.659 -0.051 0.026 0.395 RESID 81 (A): -1.719 -0.176 0.276 0.829 -0.183 0.132 RESID 82 (A): 0.481 0.036 0.519 -0.264 -1.955 -0.308 RESID 83 (L): -0.485 -0.068 -0.647 -0.037 -1.572 -0.599 RESID 84 (N): 0.274 -0.196 -0.225 0.909 0.081 0.522 RESID 85 (A): 2.477 -0.627 -0.874 1.850 0.116 0.032 RESID 86 (V): -5.014 0.177 -2.428 0.633 -0.855 -0.089 RESID 87 (R): -1.773 0.694 0.123 -2.015 0.831 -0.384 RESID 88 (L): -1.737 -0.025 -1.559 -1.086 -0.193 0.298 RESID 89 (L): -1.322 0.387 0.674 -0.573 -0.774 0.538 RESID 90 (V): -0.861 0.175 0.651 -0.964 1.102 -0.148 RESID 91 (V): -9.250 0.243 0.490 -0.593 -0.371 -0.025 RESID 92 (D): -2.667 -0.282 ----- -0.780 -0.820 -0.832 RESID 93 (P): ----- 0.160 1.340 1.168 0.430 ----- RESID 94 (E): 1.116 0.003 1.394 -0.522 -0.122 -0.565 RESID 95 (T): 6.291 -0.248 -0.437 -0.989 -1.465 0.495 RESID 96 (D): -1.402 -0.023 0.460 -1.614 0.112 -0.269 RESID 97 (E): -2.961 -0.233 0.163 0.244 -0.363 0.160 RESID 98 (Q): -0.962 -0.057 0.303 -0.090 -0.413 0.283 RESID 99 (L): -0.352 -0.014 0.421 0.216 -1.340 0.404 RESID 100 (Q): 0.496 0.070 2.133 -0.446 -0.752 0.221 RESID 101 (K): 2.394 -0.105 0.142 0.512 0.092 0.260 RESID 102 (L): 0.523 0.203 -1.457 -0.952 0.833 0.452 RESID 103 (G): 2.806 ----- -0.081 -0.601 ----- -0.834 RESID 104 (V): -3.165 -0.144 0.322 0.721 1.950 0.149 RESID 105 (Q): 4.192 0.157 ----- -0.869 2.573 -0.178 RESID 106 (V): ----- -0.520 ----- 1.281 -1.191 0.255 RESID 108 (E): ----- -0.794 ----- 3.650 -0.146 0.612 RESID 110 (L): ----- -0.047 0.011 -0.416 0.997 ----- RESID 111 (L): 1.799 -0.006 0.220 -0.755 -0.892 -0.005 RESID 112 (R): -0.445 -0.161 1.131 1.961 2.820 0.142 RESID 113 (A): -1.831 -0.142 0.988 0.719 0.387 0.108 RESID 114 (Q): -4.516 -0.275 -0.322 0.229 -1.372 0.416 RESID 115 (E): -2.364 -0.250 -0.123 -0.040 0.342 -0.398 RESID 116 (A): 4.059 0.426 ----- -1.616 -0.425 0.297 RESID 117 (P): ----- 0.064 0.875 -0.274 1.752 ----- RESID 118 (G): -1.853 ----- 1.028 0.855 ----- 0.584 RESID 119 (Q): -1.905 -0.361 -0.192 -0.149 0.549 -0.281 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 102 Average Difference: 0.213 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 125 Average Difference: 0.090 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 101 Average Difference: -0.108 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 113 Average Difference: -0.030 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 100 Average Difference: 0.038 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 104 Average Difference: -0.144 +/- 0.611 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 119.411 0.190 RESID 5 (I): HA 4.101 4.101 4.897 -0.796 RESID 5 (I): C 175.692 175.692 175.145 0.547 RESID 5 (I): CA 60.746 60.746 60.015 0.731 RESID 5 (I): CB 38.717 38.717 39.882 -1.165 RESID 5 (I): H 8.390 8.390 8.389 0.001 RESID 6 (D): N 126.481 126.481 122.452 4.029 RESID 6 (D): HA 4.713 4.713 4.980 -0.267 RESID 6 (D): CA 52.304 52.304 53.310 -1.006 RESID 6 (D): CB 40.580 40.580 41.915 -1.335 RESID 6 (D): H 8.415 8.415 8.865 -0.450 RESID 7 (P): HA 4.194 4.194 4.690 -0.496 RESID 7 (P): C 176.460 176.460 176.155 0.305 RESID 7 (P): CA 63.261 63.261 62.455 0.806 RESID 7 (P): CB 31.612 31.612 32.349 -0.737 RESID 8 (F): N 117.739 117.739 118.317 -0.578 RESID 8 (F): HA 4.587 4.587 4.744 -0.157 RESID 8 (F): C 175.623 175.623 175.448 0.175 RESID 8 (F): CA 57.296 57.296 56.738 0.558 RESID 8 (F): CB 38.487 38.487 38.628 -0.141 RESID 8 (F): H 8.019 8.019 8.634 -0.615 RESID 9 (T): N 112.187 112.187 115.235 -3.048 RESID 9 (T): HA 4.394 4.394 4.076 0.318 RESID 9 (T): C 173.216 173.216 174.732 -1.516 RESID 9 (T): CA 60.973 60.973 62.610 -1.637 RESID 9 (T): CB 69.430 69.430 68.833 0.597 RESID 9 (T): H 7.963 7.963 8.613 -0.650 RESID 10 (M): N 121.050 121.050 124.044 -2.994 RESID 10 (M): HA 4.353 4.353 4.562 -0.209 RESID 10 (M): CA 52.458 52.458 54.893 -2.435 RESID 10 (M): H 7.656 7.656 7.831 -0.175 RESID 11 (L): HA 4.733 4.733 4.847 -0.114 RESID 11 (L): CA 52.556 52.556 52.137 0.419 RESID 11 (L): CB 44.033 44.033 40.913 3.120 RESID 12 (P): HA 4.651 4.651 4.378 0.273 RESID 12 (P): C 173.267 173.267 176.529 -3.262 RESID 12 (P): CA 62.345 62.345 63.129 -0.784 RESID 12 (P): CB 31.887 31.887 32.215 -0.328 RESID 13 (R): N 117.934 117.934 122.171 -4.237 RESID 13 (R): HA 4.459 4.459 4.538 -0.079 RESID 13 (R): C 173.541 173.541 174.877 -1.336 RESID 13 (R): CA 54.258 54.258 55.042 -0.784 RESID 13 (R): CB 32.391 32.391 31.191 1.200 RESID 13 (R): H 8.537 8.537 8.159 0.378 RESID 14 (L): N 124.983 124.983 126.486 -1.503 RESID 14 (L): HA 4.821 4.821 4.662 0.159 RESID 14 (L): C 176.077 176.077 176.348 -0.271 RESID 14 (L): CA 53.090 53.090 54.549 -1.459 RESID 14 (L): CB 42.526 42.526 42.693 -0.167 RESID 14 (L): H 8.613 8.613 8.583 0.030 RESID 15 (C): N 127.290 127.290 127.489 -0.199 RESID 15 (C): HA 4.615 4.615 4.624 -0.009 RESID 15 (C): C 173.593 173.593 174.086 -0.493 RESID 15 (C): CA 57.788 57.788 57.801 -0.014 RESID 15 (C): CB 29.344 29.344 27.446 1.898 RESID 15 (C): H 9.221 9.221 9.258 -0.037 RESID 16 (C): N 125.599 125.599 126.249 -0.650 RESID 16 (C): HA 4.658 4.658 4.955 -0.297 RESID 16 (C): C 172.669 172.669 174.364 -1.695 RESID 16 (C): CA 58.083 58.083 59.212 -1.129 RESID 16 (C): CB 26.793 26.793 27.362 -0.569 RESID 16 (C): H 9.244 9.244 9.036 0.208 RESID 17 (L): N 125.275 125.275 127.487 -2.212 RESID 17 (L): HA 4.617 4.617 4.489 0.129 RESID 17 (L): C 176.005 176.005 176.071 -0.066 RESID 17 (L): CA 55.286 55.286 54.055 1.231 RESID 17 (L): CB 44.001 44.001 43.443 0.558 RESID 17 (L): H 8.764 8.764 8.945 -0.181 RESID 18 (E): N 121.631 121.631 122.683 -1.052 RESID 18 (E): HA 4.803 4.803 4.882 -0.079 RESID 18 (E): C 175.370 175.370 176.283 -0.913 RESID 18 (E): CA 54.904 54.904 54.617 0.287 RESID 18 (E): CB 31.355 31.355 32.646 -1.291 RESID 18 (E): H 8.258 8.258 8.704 -0.446 RESID 19 (K): N 125.465 125.465 128.322 -2.857 RESID 19 (K): HA 3.084 3.084 4.090 -1.006 RESID 19 (K): C 176.678 176.678 176.502 0.176 RESID 19 (K): CA 58.801 58.801 56.340 2.461 RESID 19 (K): CB 32.349 32.349 31.493 0.856 RESID 19 (K): H 8.251 8.251 8.716 -0.465 RESID 20 (G): N 113.155 113.155 116.111 -2.956 RESID 20 (G): CA 44.092 44.092 44.889 -0.797 RESID 20 (G): H 7.052 7.052 8.818 -1.766 RESID 21 (P): HA 4.239 4.239 4.294 -0.055 RESID 21 (P): C 177.124 177.124 176.933 0.191 RESID 21 (P): CA 64.310 64.310 64.984 -0.674 RESID 21 (P): CB 31.468 31.468 31.727 -0.259 RESID 22 (N): N 115.282 115.282 115.773 -0.491 RESID 22 (N): HA 4.989 4.989 4.678 0.311 RESID 22 (N): C 174.953 174.953 173.797 1.156 RESID 22 (N): CA 51.127 51.127 53.014 -1.887 RESID 22 (N): CB 38.526 38.526 39.733 -1.207 RESID 22 (N): H 8.482 8.482 8.088 0.394 RESID 23 (G): N 107.435 107.435 107.630 -0.195 RESID 23 (G): C 174.591 174.591 172.165 2.426 RESID 23 (G): CA 44.540 44.540 45.567 -1.027 RESID 23 (G): H 7.516 7.516 7.709 -0.193 RESID 24 (Y): N 127.462 127.462 120.359 7.103 RESID 24 (Y): HA 4.442 4.442 5.101 -0.659 RESID 24 (Y): C 176.712 176.712 176.010 0.702 RESID 24 (Y): CA 60.976 60.976 57.517 3.459 RESID 24 (Y): CB 39.912 39.912 41.022 -1.110 RESID 24 (Y): H 11.731 11.731 8.391 3.340 RESID 25 (G): N 109.114 109.114 105.812 3.302 RESID 25 (G): C 173.539 173.539 172.855 0.684 RESID 25 (G): CA 46.093 46.093 45.450 0.643 RESID 25 (G): H 10.256 10.256 8.264 1.992 RESID 26 (F): N 113.233 113.233 116.288 -3.055 RESID 26 (F): HA 5.691 5.691 5.766 -0.075 RESID 26 (F): C 171.291 171.291 173.794 -2.503 RESID 26 (F): CA 54.734 54.734 54.674 0.060 RESID 26 (F): CB 41.542 41.542 41.919 -0.377 RESID 26 (F): H 7.910 7.910 7.555 0.355 RESID 27 (H): N 119.266 119.266 120.025 -0.759 RESID 27 (H): HA 5.985 5.985 4.884 1.101 RESID 27 (H): C 174.083 174.083 173.581 0.502 RESID 27 (H): CA 54.753 54.753 55.187 -0.434 RESID 27 (H): CB 31.881 31.881 32.462 -0.581 RESID 27 (H): H 8.706 8.706 9.283 -0.577 RESID 28 (L): N 128.190 128.190 126.918 1.272 RESID 28 (L): HA 5.206 5.206 5.390 -0.184 RESID 28 (L): C 175.334 175.334 174.965 0.369 RESID 28 (L): CA 53.171 53.171 53.291 -0.120 RESID 28 (L): CB 46.017 46.017 45.393 0.624 RESID 28 (L): H 9.327 9.327 8.905 0.422 RESID 29 (H): N 127.677 127.677 120.410 7.267 RESID 29 (H): HA 5.853 5.853 4.983 0.870 RESID 29 (H): C 172.923 172.923 173.456 -0.533 RESID 29 (H): CA 54.771 54.771 53.410 1.361 RESID 29 (H): CB 33.458 33.458 32.865 0.593 RESID 29 (H): H 10.290 10.290 9.245 1.045 RESID 30 (G): N 113.160 113.160 108.715 4.445 RESID 30 (G): C 171.943 171.943 172.840 -0.897 RESID 30 (G): CA 44.571 44.571 44.530 0.041 RESID 30 (G): H 8.139 8.139 7.925 0.214 RESID 31 (E): N 120.770 120.770 125.183 -4.413 RESID 31 (E): HA 4.439 4.439 4.590 -0.151 RESID 31 (E): C 175.805 175.805 176.161 -0.356 RESID 31 (E): CA 54.473 54.473 55.466 -0.993 RESID 31 (E): CB 32.363 32.363 31.723 0.640 RESID 31 (E): H 9.123 9.123 8.225 0.898 RESID 32 (K): N 124.597 124.597 123.911 0.686 RESID 32 (K): HA 4.025 4.025 3.948 0.077 RESID 32 (K): C 177.819 177.819 176.153 1.666 RESID 32 (K): CA 58.269 58.269 56.605 1.664 RESID 32 (K): CB 31.874 31.874 31.856 0.018 RESID 32 (K): H 8.534 8.534 8.805 -0.271 RESID 33 (G): N 112.481 112.481 112.755 -0.274 RESID 33 (G): C 173.451 173.451 174.697 -1.246 RESID 33 (G): CA 45.072 45.072 45.263 -0.191 RESID 33 (G): H 8.855 8.855 8.584 0.271 RESID 34 (K): N 119.731 119.731 120.241 -0.510 RESID 34 (K): HA 4.642 4.642 4.410 0.232 RESID 34 (K): C 176.186 176.186 176.034 0.152 RESID 34 (K): CA 54.265 54.265 56.396 -2.131 RESID 34 (K): CB 34.866 34.866 33.755 1.111 RESID 34 (K): H 7.743 7.743 8.119 -0.376 RESID 35 (L): N 125.255 125.255 122.626 2.629 RESID 35 (L): HA 4.389 4.389 4.321 0.068 RESID 35 (L): C 177.491 177.491 177.237 0.254 RESID 35 (L): CA 55.200 55.200 55.293 -0.093 RESID 35 (L): CB 42.022 42.022 41.877 0.145 RESID 35 (L): H 8.756 8.756 7.839 0.917 RESID 36 (G): N 112.190 112.190 112.140 0.050 RESID 36 (G): C 172.397 172.397 172.670 -0.273 RESID 36 (G): CA 44.812 44.812 44.340 0.472 RESID 36 (G): H 8.558 8.558 8.182 0.376 RESID 37 (Q): N 120.566 120.566 119.881 0.685 RESID 37 (Q): HA 4.956 4.956 4.845 0.111 RESID 37 (Q): C 174.373 174.373 174.378 -0.005 RESID 37 (Q): CA 53.004 53.004 53.694 -0.690 RESID 37 (Q): CB 29.827 29.827 29.771 0.056 RESID 37 (Q): H 8.523 8.523 7.569 0.954 RESID 38 (Y): N 119.458 119.458 122.405 -2.947 RESID 38 (Y): HA 5.312 5.312 5.163 0.149 RESID 38 (Y): C 175.697 175.697 174.768 0.929 RESID 38 (Y): CA 55.754 55.754 56.234 -0.480 RESID 38 (Y): CB 42.509 42.509 42.462 0.047 RESID 38 (Y): H 9.178 9.178 8.477 0.701 RESID 39 (I): N 121.489 121.489 121.526 -0.037 RESID 39 (I): HA 4.543 4.543 4.732 -0.189 RESID 39 (I): C 175.660 175.660 176.314 -0.654 RESID 39 (I): CA 58.638 58.638 61.161 -2.523 RESID 39 (I): CB 34.914 34.914 37.001 -2.087 RESID 39 (I): H 9.377 9.377 8.953 0.424 RESID 40 (R): N 129.668 129.668 128.142 1.526 RESID 40 (R): HA 4.315 4.315 4.549 -0.234 RESID 40 (R): C 175.098 175.098 175.546 -0.448 RESID 40 (R): CA 56.915 56.915 56.328 0.587 RESID 40 (R): CB 31.459 31.459 32.347 -0.888 RESID 40 (R): H 9.198 9.198 9.383 -0.185 RESID 41 (L): N 116.188 116.188 119.582 -3.394 RESID 41 (L): HA 4.361 4.361 4.677 -0.316 RESID 41 (L): C 174.101 174.101 174.373 -0.272 RESID 41 (L): CA 54.728 54.728 54.760 -0.032 RESID 41 (L): CB 45.040 45.040 45.973 -0.933 RESID 41 (L): H 7.256 7.256 7.810 -0.554 RESID 42 (V): N 126.199 126.199 123.685 2.514 RESID 42 (V): HA 4.285 4.285 4.824 -0.539 RESID 42 (V): C 175.715 175.715 175.292 0.423 RESID 42 (V): CA 61.802 61.802 60.549 1.253 RESID 42 (V): CB 32.891 32.891 33.571 -0.680 RESID 42 (V): H 8.833 8.833 8.352 0.481 RESID 43 (E): N 128.308 128.308 128.319 -0.011 RESID 43 (E): HA 4.284 4.284 4.592 -0.308 RESID 43 (E): CA 54.706 54.706 54.058 0.648 RESID 43 (E): CB 27.816 27.816 31.638 -3.822 RESID 43 (E): H 9.018 9.018 9.033 -0.015 RESID 44 (P): HA 4.528 4.528 4.347 0.181 RESID 44 (P): C 178.398 178.398 177.018 1.380 RESID 44 (P): CA 63.266 63.266 64.462 -1.196 RESID 44 (P): CB 31.431 31.431 31.880 -0.449 RESID 45 (G): N 113.447 113.447 106.050 7.397 RESID 45 (G): C 173.648 173.648 174.015 -0.367 RESID 45 (G): CA 45.561 45.561 44.301 1.260 RESID 45 (G): H 9.467 9.467 8.095 1.372 RESID 46 (S): N 114.357 114.357 117.086 -2.729 RESID 46 (S): HA 4.713 4.713 4.950 -0.237 RESID 46 (S): CA 57.146 57.146 55.995 1.151 RESID 46 (S): CB 64.398 64.398 64.792 -0.394 RESID 46 (S): H 7.522 7.522 7.578 -0.056 RESID 47 (P): HA 4.340 4.340 4.437 -0.097 RESID 47 (P): C 180.066 180.066 177.704 2.362 RESID 47 (P): CA 65.846 65.846 64.442 1.404 RESID 47 (P): CB 32.881 32.881 31.754 1.127 RESID 48 (A): N 117.519 117.519 123.103 -5.584 RESID 48 (A): HA 3.814 3.814 3.915 -0.101 RESID 48 (A): C 177.106 177.106 178.963 -1.857 RESID 48 (A): CA 55.153 55.153 55.459 -0.306 RESID 48 (A): CB 20.146 20.146 18.475 1.671 RESID 48 (A): H 8.291 8.291 7.696 0.595 RESID 49 (E): N 120.456 120.456 117.239 3.217 RESID 49 (E): HA 3.869 3.869 4.372 -0.503 RESID 49 (E): C 181.226 181.226 178.629 2.597 RESID 49 (E): CA 59.224 59.224 58.660 0.564 RESID 49 (E): CB 29.760 29.760 29.070 0.690 RESID 49 (E): H 8.094 8.094 7.852 0.242 RESID 50 (K): N 121.041 121.041 118.651 2.390 RESID 50 (K): HA 3.967 3.967 4.159 -0.192 RESID 50 (K): C 177.623 177.623 177.772 -0.149 RESID 50 (K): CA 58.783 58.783 57.894 0.889 RESID 50 (K): CB 31.847 31.847 32.292 -0.445 RESID 50 (K): H 8.357 8.357 7.438 0.919 RESID 51 (A): N 117.268 117.268 120.121 -2.853 RESID 51 (A): HA 4.337 4.337 4.191 0.146 RESID 51 (A): C 177.655 177.655 177.452 0.203 RESID 51 (A): CA 52.161 52.161 53.545 -1.384 RESID 51 (A): CB 20.729 20.729 19.251 1.478 RESID 51 (A): H 7.724 7.724 7.764 -0.040 RESID 52 (G): N 103.239 103.239 103.593 -0.354 RESID 52 (G): C 174.931 174.931 173.846 1.085 RESID 52 (G): CA 45.068 45.068 44.686 0.382 RESID 52 (G): H 7.552 7.552 7.278 0.274 RESID 53 (L): N 120.997 120.997 123.324 -2.327 RESID 53 (L): HA 3.876 3.876 4.237 -0.361 RESID 53 (L): C 174.899 174.899 175.356 -0.457 RESID 53 (L): CA 55.206 55.206 55.935 -0.729 RESID 53 (L): CB 43.550 43.550 42.533 1.017 RESID 53 (L): H 7.403 7.403 7.565 -0.162 RESID 54 (L): N 122.996 122.996 127.144 -4.148 RESID 54 (L): HA 4.542 4.542 4.682 -0.140 RESID 54 (L): C 176.168 176.168 176.455 -0.287 RESID 54 (L): CA 52.995 52.995 53.078 -0.083 RESID 54 (L): CB 45.607 45.607 44.293 1.314 RESID 54 (L): H 8.535 8.535 8.947 -0.412 RESID 55 (A): N 122.344 122.344 123.985 -1.641 RESID 55 (A): HA 3.805 3.805 4.306 -0.501 RESID 55 (A): C 179.341 179.341 177.337 2.004 RESID 55 (A): CA 53.015 53.015 52.823 0.192 RESID 55 (A): CB 17.146 17.146 17.494 -0.348 RESID 55 (A): H 8.555 8.555 8.690 -0.135 RESID 56 (G): N 112.777 112.777 111.396 1.381 RESID 56 (G): C 174.482 174.482 174.337 0.145 RESID 56 (G): CA 44.184 44.184 45.083 -0.899 RESID 56 (G): H 9.495 9.495 8.318 1.177 RESID 57 (D): N 122.340 122.340 123.358 -1.018 RESID 57 (D): HA 4.575 4.575 4.641 -0.066 RESID 57 (D): C 174.582 174.582 175.350 -0.768 RESID 57 (D): CA 55.324 55.324 55.026 0.298 RESID 57 (D): CB 41.985 41.985 41.591 0.394 RESID 57 (D): H 7.976 7.976 7.930 0.046 RESID 58 (R): N 121.851 121.851 119.506 2.345 RESID 58 (R): HA 4.275 4.275 5.024 -0.749 RESID 58 (R): C 175.555 175.555 175.409 0.146 RESID 58 (R): CA 54.714 54.714 54.725 -0.011 RESID 58 (R): CB 32.425 32.425 31.766 0.659 RESID 58 (R): H 8.610 8.610 8.249 0.361 RESID 59 (L): N 126.363 126.363 127.332 -0.969 RESID 59 (L): HA 4.106 4.106 4.550 -0.444 RESID 59 (L): C 174.627 174.627 175.961 -1.334 RESID 59 (L): CA 55.236 55.236 54.556 0.680 RESID 59 (L): CB 43.028 43.028 42.081 0.947 RESID 59 (L): H 8.143 8.143 7.879 0.264 RESID 60 (V): N 124.045 124.045 121.606 2.439 RESID 60 (V): HA 3.983 3.983 4.172 -0.189 RESID 60 (V): CA 63.831 63.831 63.566 0.265 RESID 60 (V): CB 33.328 33.328 32.629 0.699 RESID 60 (V): H 8.830 8.830 8.430 0.400 RESID 61 (E): N 112.667 112.667 117.048 -4.381 RESID 61 (E): HA 5.247 5.247 5.114 0.133 RESID 61 (E): C 175.760 175.760 174.208 1.552 RESID 61 (E): CA 54.229 54.229 54.912 -0.683 RESID 61 (E): CB 34.470 34.470 34.493 -0.023 RESID 61 (E): H 7.392 7.392 7.678 -0.286 RESID 62 (V): N 118.225 118.225 121.441 -3.216 RESID 62 (V): HA 4.371 4.371 4.710 -0.339 RESID 62 (V): C 175.624 175.624 175.500 0.124 RESID 62 (V): CA 60.751 60.751 59.795 0.956 RESID 62 (V): CB 33.419 33.419 34.213 -0.794 RESID 62 (V): H 8.380 8.380 8.396 -0.016 RESID 63 (N): N 129.457 129.457 127.539 1.918 RESID 63 (N): HA 4.239 4.239 4.321 -0.082 RESID 63 (N): C 175.094 175.094 175.283 -0.189 RESID 63 (N): CA 53.686 53.686 56.229 -2.543 RESID 63 (N): CB 36.478 36.478 37.815 -1.337 RESID 63 (N): H 9.930 9.930 9.649 0.281 RESID 64 (G): N 103.246 103.246 106.412 -3.166 RESID 64 (G): C 173.319 173.319 171.867 1.452 RESID 64 (G): CA 45.111 45.111 45.198 -0.087 RESID 64 (G): H 9.290 9.290 8.437 0.853 RESID 65 (E): N 119.126 119.126 118.863 0.263 RESID 65 (E): HA 4.544 4.544 4.699 -0.155 RESID 65 (E): C 175.098 175.098 174.871 0.227 RESID 65 (E): CA 53.736 53.736 54.170 -0.434 RESID 65 (E): CB 30.595 30.595 32.640 -2.045 RESID 65 (E): H 7.565 7.565 7.753 -0.188 RESID 66 (N): N 123.554 123.554 121.506 2.048 RESID 66 (N): HA 4.731 4.731 4.752 -0.021 RESID 66 (N): C 176.386 176.386 176.295 0.091 RESID 66 (N): CA 55.267 55.267 54.204 1.063 RESID 66 (N): CB 39.512 39.512 38.891 0.621 RESID 66 (N): H 8.960 8.960 8.867 0.093 RESID 67 (V): N 117.681 117.681 119.271 -1.590 RESID 67 (V): HA 4.567 4.567 4.530 0.037 RESID 67 (V): C 177.518 177.518 176.904 0.614 RESID 67 (V): CA 59.860 59.860 61.430 -1.570 RESID 67 (V): CB 31.309 31.309 32.437 -1.128 RESID 67 (V): H 8.240 8.240 8.926 -0.686 RESID 68 (E): N 122.692 122.692 122.696 -0.004 RESID 68 (E): HA 3.924 3.924 3.972 -0.048 RESID 68 (E): C 177.582 177.582 177.169 0.413 RESID 68 (E): CA 60.042 60.042 59.861 0.181 RESID 68 (E): CB 30.867 30.867 29.256 1.611 RESID 68 (E): H 8.579 8.579 7.810 0.769 RESID 69 (K): N 114.612 114.612 114.770 -0.158 RESID 69 (K): HA 4.518 4.518 4.285 0.233 RESID 69 (K): C 176.553 176.553 176.805 -0.252 RESID 69 (K): CA 54.763 54.763 55.591 -0.828 RESID 69 (K): CB 31.805 31.805 31.836 -0.031 RESID 69 (K): H 8.743 8.743 8.154 0.589 RESID 70 (E): N 119.969 119.969 120.067 -0.098 RESID 70 (E): HA 4.366 4.366 4.330 0.036 RESID 70 (E): C 176.404 176.404 176.319 0.085 RESID 70 (E): CA 56.249 56.249 56.125 0.124 RESID 70 (E): CB 31.382 31.382 30.364 1.018 RESID 70 (E): H 6.975 6.975 7.602 -0.627 RESID 71 (T): N 110.273 110.273 111.015 -0.742 RESID 71 (T): HA 4.282 4.282 4.318 -0.036 RESID 71 (T): C 174.855 174.855 175.469 -0.614 RESID 71 (T): CA 60.333 60.333 61.814 -1.481 RESID 71 (T): CB 71.349 71.349 70.600 0.749 RESID 71 (T): H 8.671 8.671 8.108 0.563 RESID 72 (H): N 119.968 119.968 123.290 -3.322 RESID 72 (H): HA 3.553 3.553 4.282 -0.729 RESID 72 (H): C 176.331 176.331 176.790 -0.459 RESID 72 (H): CA 60.813 60.813 60.893 -0.080 RESID 72 (H): CB 28.810 28.810 29.759 -0.949 RESID 72 (H): H 8.816 8.816 9.165 -0.349 RESID 73 (Q): N 114.321 114.321 118.153 -3.832 RESID 73 (Q): HA 3.821 3.821 3.896 -0.075 RESID 73 (Q): C 179.103 179.103 178.244 0.859 RESID 73 (Q): CA 58.770 58.770 59.127 -0.357 RESID 73 (Q): CB 27.836 27.836 28.008 -0.172 RESID 73 (Q): H 8.626 8.626 8.456 0.170 RESID 74 (Q): N 120.108 120.108 118.952 1.156 RESID 74 (Q): HA 3.899 3.899 4.018 -0.119 RESID 74 (Q): C 179.352 179.352 178.717 0.635 RESID 74 (Q): CA 58.766 58.766 58.579 0.187 RESID 74 (Q): CB 28.701 28.701 28.494 0.207 RESID 74 (Q): H 7.695 7.695 7.746 -0.051 RESID 75 (V): N 121.568 121.568 119.793 1.775 RESID 75 (V): HA 3.282 3.282 3.599 -0.317 RESID 75 (V): C 177.727 177.727 178.111 -0.384 RESID 75 (V): CA 67.876 67.876 66.451 1.425 RESID 75 (V): CB 30.827 30.827 31.521 -0.694 RESID 75 (V): H 8.219 8.219 8.374 -0.155 RESID 76 (V): N 119.965 119.965 119.496 0.469 RESID 76 (V): HA 3.118 3.118 3.564 -0.446 RESID 76 (V): C 178.072 178.072 177.904 0.168 RESID 76 (V): CA 67.384 67.384 66.644 0.740 RESID 76 (V): CB 31.370 31.370 31.131 0.239 RESID 76 (V): H 8.412 8.412 7.802 0.610 RESID 77 (S): N 113.752 113.752 116.238 -2.486 RESID 77 (S): HA 3.993 3.993 4.129 -0.136 RESID 77 (S): C 177.038 177.038 176.772 0.266 RESID 77 (S): CA 62.262 62.262 62.218 0.044 RESID 77 (S): CB 62.275 62.275 62.774 -0.499 RESID 77 (S): H 8.079 8.079 8.163 -0.084 RESID 78 (R): N 120.883 120.883 121.621 -0.738 RESID 78 (R): HA 3.965 3.965 4.052 -0.087 RESID 78 (R): C 179.352 179.352 178.781 0.571 RESID 78 (R): CA 59.252 59.252 59.212 0.040 RESID 78 (R): CB 30.790 30.790 30.155 0.635 RESID 78 (R): H 7.671 7.671 7.684 -0.013 RESID 79 (I): N 118.977 118.977 119.923 -0.946 RESID 79 (I): HA 3.470 3.470 3.727 -0.257 RESID 79 (I): C 178.670 178.670 177.915 0.755 RESID 79 (I): CA 65.299 65.299 64.856 0.443 RESID 79 (I): CB 37.464 37.464 37.699 -0.235 RESID 79 (I): H 7.947 7.947 7.638 0.309 RESID 80 (R): N 119.197 119.197 118.923 0.274 RESID 80 (R): HA 4.078 4.078 4.193 -0.115 RESID 80 (R): C 177.587 177.587 178.004 -0.417 RESID 80 (R): CA 59.267 59.267 58.882 0.385 RESID 80 (R): CB 29.871 29.871 29.991 -0.121 RESID 80 (R): H 8.626 8.626 8.190 0.436 RESID 81 (A): N 119.014 119.014 120.222 -1.208 RESID 81 (A): HA 4.065 4.065 4.189 -0.124 RESID 81 (A): C 177.945 177.945 177.451 0.494 RESID 81 (A): CA 53.214 53.214 53.326 -0.112 RESID 81 (A): CB 18.517 18.517 18.874 -0.357 RESID 81 (A): H 7.569 7.569 7.697 -0.128 RESID 82 (A): N 120.835 120.835 120.865 -0.030 RESID 82 (A): HA 4.273 4.273 4.355 -0.082 RESID 82 (A): C 177.427 177.427 177.613 -0.186 RESID 82 (A): CA 51.901 51.901 51.664 0.237 RESID 82 (A): CB 18.111 18.111 19.016 -0.905 RESID 82 (A): H 7.115 7.115 7.307 -0.192 RESID 83 (L): N 121.263 121.263 126.186 -4.923 RESID 83 (L): HA 4.057 4.057 4.017 0.040 RESID 83 (L): C 177.409 177.409 178.802 -1.393 RESID 83 (L): CA 56.741 56.741 57.781 -1.040 RESID 83 (L): CB 40.740 40.740 42.120 -1.380 RESID 83 (L): H 8.294 8.294 8.957 -0.663 RESID 84 (N): N 115.770 115.770 116.229 -0.459 RESID 84 (N): HA 4.553 4.553 4.830 -0.277 RESID 84 (N): C 173.694 173.694 173.965 -0.271 RESID 84 (N): CA 54.743 54.743 53.708 1.035 RESID 84 (N): CB 39.481 39.481 39.866 -0.385 RESID 84 (N): H 8.640 8.640 8.283 0.357 RESID 85 (A): N 124.521 124.521 121.279 3.242 RESID 85 (A): HA 5.087 5.087 5.352 -0.265 RESID 85 (A): C 175.479 175.479 176.156 -0.677 RESID 85 (A): CA 52.153 52.153 50.581 1.571 RESID 85 (A): CB 21.567 21.567 21.026 0.541 RESID 85 (A): H 7.873 7.873 7.727 0.146 RESID 86 (V): N 116.035 116.035 123.200 -7.165 RESID 86 (V): HA 4.598 4.598 4.388 0.210 RESID 86 (V): C 171.617 171.617 174.180 -2.563 RESID 86 (V): CA 60.246 60.246 60.592 -0.346 RESID 86 (V): CB 34.936 34.936 36.026 -1.089 RESID 86 (V): H 8.375 8.375 9.087 -0.712 RESID 87 (R): N 125.113 125.113 128.778 -3.665 RESID 87 (R): HA 5.124 5.124 4.700 0.424 RESID 87 (R): C 175.443 175.443 175.228 0.215 RESID 87 (R): CA 53.954 53.954 55.117 -1.163 RESID 87 (R): CB 31.368 31.368 30.402 0.966 RESID 87 (R): H 8.364 8.364 8.710 -0.346 RESID 88 (L): N 125.068 125.068 125.688 -0.620 RESID 88 (L): HA 5.019 5.019 4.693 0.326 RESID 88 (L): C 173.992 173.992 174.966 -0.974 RESID 88 (L): CA 52.189 52.189 53.641 -1.452 RESID 88 (L): CB 43.415 43.415 43.766 -0.351 RESID 88 (L): H 9.182 9.182 9.169 0.013 RESID 89 (L): N 127.397 127.397 127.993 -0.596 RESID 89 (L): HA 5.227 5.227 4.983 0.244 RESID 89 (L): C 175.769 175.769 174.892 0.877 RESID 89 (L): CA 53.724 53.724 53.649 0.075 RESID 89 (L): CB 42.546 42.546 43.521 -0.975 RESID 89 (L): H 8.591 8.591 8.953 -0.362 RESID 90 (V): N 120.166 120.166 122.779 -2.613 RESID 90 (V): HA 5.445 5.445 5.228 0.217 RESID 90 (V): C 174.200 174.200 173.517 0.683 RESID 90 (V): CA 58.126 58.126 59.286 -1.160 RESID 90 (V): CB 36.971 36.971 35.721 1.250 RESID 90 (V): H 9.062 9.062 8.485 0.577 RESID 91 (V): N 111.939 111.939 121.053 -9.114 RESID 91 (V): HA 4.794 4.794 4.447 0.347 RESID 91 (V): C 174.210 174.210 174.055 0.155 RESID 91 (V): CA 59.026 59.026 60.189 -1.163 RESID 91 (V): CB 35.509 35.509 36.542 -1.033 RESID 91 (V): H 8.121 8.121 7.962 0.159 RESID 92 (D): N 126.604 126.604 129.059 -2.455 RESID 92 (D): HA 4.994 4.994 4.888 0.106 RESID 92 (D): CA 53.200 53.200 54.436 -1.236 RESID 92 (D): CB 39.975 39.975 40.669 -0.694 RESID 92 (D): H 7.857 7.857 8.640 -0.783 RESID 93 (P): HA 4.437 4.437 4.216 0.221 RESID 93 (P): C 179.468 179.468 177.945 1.523 RESID 93 (P): CA 66.369 66.369 65.176 1.193 RESID 93 (P): CB 32.372 32.372 31.900 0.472 RESID 94 (E): N 119.397 119.397 117.352 2.045 RESID 94 (E): HA 4.079 4.079 4.088 -0.009 RESID 94 (E): C 179.450 179.450 178.573 0.877 RESID 94 (E): CA 59.302 59.302 59.646 -0.344 RESID 94 (E): CB 28.833 28.833 28.458 0.375 RESID 94 (E): H 8.185 8.185 8.796 -0.611 RESID 95 (T): N 120.938 120.938 116.445 4.493 RESID 95 (T): HA 3.761 3.761 4.103 -0.342 RESID 95 (T): C 175.931 175.931 176.283 -0.352 RESID 95 (T): CA 65.877 65.877 65.733 0.144 RESID 95 (T): CB 67.036 67.036 68.624 -1.588 RESID 95 (T): H 8.387 8.387 7.347 1.040 RESID 96 (D): N 120.544 120.544 121.291 -0.747 RESID 96 (D): HA 4.262 4.262 4.319 -0.057 RESID 96 (D): C 178.452 178.452 177.850 0.602 RESID 96 (D): CA 56.244 56.244 58.056 -1.812 RESID 96 (D): CB 41.033 41.033 40.955 0.078 RESID 96 (D): H 8.462 8.462 8.467 -0.005 RESID 97 (E): N 117.133 117.133 118.168 -1.035 RESID 97 (E): HA 3.894 3.894 3.956 -0.062 RESID 97 (E): C 178.833 178.833 178.845 -0.012 RESID 97 (E): CA 59.252 59.252 59.348 -0.096 RESID 97 (E): CB 29.283 29.283 29.504 -0.221 RESID 97 (E): H 7.725 7.725 8.168 -0.443 RESID 98 (Q): N 118.645 118.645 119.018 -0.373 RESID 98 (Q): HA 4.017 4.017 4.143 -0.126 RESID 98 (Q): C 178.799 178.799 178.464 0.335 RESID 98 (Q): CA 58.287 58.287 58.129 0.158 RESID 98 (Q): CB 27.844 27.844 28.252 -0.408 RESID 98 (Q): H 7.770 7.770 7.541 0.229 RESID 99 (L): N 119.110 119.110 119.987 -0.877 RESID 99 (L): HA 3.957 3.957 3.984 -0.027 RESID 99 (L): C 179.667 179.667 179.332 0.335 RESID 99 (L): CA 57.792 57.792 57.719 0.072 RESID 99 (L): CB 39.926 39.926 41.397 -1.471 RESID 99 (L): H 8.608 8.608 8.119 0.489 RESID 100 (Q): N 118.449 118.449 117.201 1.248 RESID 100 (Q): HA 4.035 4.035 3.979 0.056 RESID 100 (Q): C 179.787 179.787 177.960 1.827 RESID 100 (Q): CA 58.304 58.304 58.776 -0.472 RESID 100 (Q): CB 27.761 27.761 28.456 -0.695 RESID 100 (Q): H 8.234 8.234 8.254 -0.020 RESID 101 (K): N 120.180 120.180 116.590 3.590 RESID 101 (K): HA 3.977 3.977 4.183 -0.206 RESID 101 (K): C 178.543 178.543 178.453 0.090 RESID 101 (K): CA 58.785 58.785 57.010 1.775 RESID 101 (K): CB 31.883 31.883 32.121 -0.238 RESID 101 (K): H 7.828 7.828 7.734 0.094 RESID 102 (L): N 117.630 117.630 118.054 -0.424 RESID 102 (L): HA 4.200 4.200 4.225 -0.025 RESID 102 (L): C 177.569 177.569 178.260 -0.691 RESID 102 (L): CA 55.217 55.217 55.758 -0.541 RESID 102 (L): CB 43.026 43.026 42.652 0.374 RESID 102 (L): H 7.566 7.566 7.651 -0.085 RESID 103 (G): N 108.792 108.792 106.479 2.313 RESID 103 (G): C 174.645 174.645 174.885 -0.240 RESID 103 (G): CA 45.653 45.653 45.785 -0.132 RESID 103 (G): H 7.876 7.876 7.853 0.023 RESID 104 (V): N 120.385 120.385 120.589 -0.204 RESID 104 (V): HA 3.886 3.886 4.010 -0.124 RESID 104 (V): C 175.370 175.370 176.768 -1.398 RESID 104 (V): CA 61.915 61.915 62.495 -0.580 RESID 104 (V): CB 32.873 32.873 32.130 0.743 RESID 104 (V): H 7.764 7.764 7.383 0.381 RESID 105 (Q): N 124.948 124.948 128.907 -3.959 RESID 105 (Q): HA 4.176 4.176 4.336 -0.160 RESID 105 (Q): CA 55.699 55.699 55.494 0.205 RESID 105 (Q): CB 28.826 28.826 26.157 2.669 RESID 105 (Q): H 8.291 8.291 8.923 -0.632 RESID 106 (V): HA 3.509 3.509 3.917 -0.408 RESID 106 (V): CA 64.391 64.391 64.629 -0.238 RESID 106 (V): CB 30.336 30.336 31.520 -1.184 RESID 106 (V): H 8.579 8.579 8.302 0.277 RESID 108 (E): HA 3.638 3.638 4.441 -0.803 RESID 108 (E): CA 59.799 59.799 57.676 2.123 RESID 108 (E): CB 29.305 29.305 31.517 -2.212 RESID 108 (E): H 8.603 8.603 8.166 0.437 RESID 110 (L): HA 4.090 4.090 4.245 -0.155 RESID 110 (L): C 177.927 177.927 179.283 -1.356 RESID 110 (L): CA 56.263 56.263 57.079 -0.816 RESID 110 (L): CB 41.992 41.992 42.078 -0.086 RESID 111 (L): N 116.789 116.789 120.219 -3.430 RESID 111 (L): HA 4.130 4.130 4.142 -0.012 RESID 111 (L): C 177.641 177.641 177.784 -0.143 RESID 111 (L): CA 55.736 55.736 57.110 -1.374 RESID 111 (L): CB 41.020 41.020 42.419 -1.399 RESID 111 (L): H 7.857 7.857 7.538 0.319 RESID 112 (R): N 119.089 119.089 117.543 1.546 RESID 112 (R): HA 4.211 4.211 4.491 -0.280 RESID 112 (R): C 176.289 176.289 175.761 0.528 RESID 112 (R): CA 55.717 55.717 55.002 0.715 RESID 112 (R): CB 30.340 30.340 29.771 0.569 RESID 112 (R): H 7.568 7.568 8.257 -0.689 RESID 113 (A): N 123.800 123.800 122.254 1.546 RESID 113 (A): HA 4.187 4.187 4.272 -0.085 RESID 113 (A): C 177.826 177.826 176.650 1.176 RESID 113 (A): CA 52.678 52.678 52.895 -0.217 RESID 113 (A): CB 18.661 18.661 19.071 -0.410 RESID 113 (A): H 7.999 7.999 7.552 0.447 RESID 114 (Q): N 118.539 118.539 115.999 2.540 RESID 114 (Q): HA 4.204 4.204 4.418 -0.214 RESID 114 (Q): C 175.858 175.858 174.174 1.684 RESID 114 (Q): CA 55.594 55.594 54.361 1.233 RESID 114 (Q): CB 28.815 28.815 30.590 -1.775 RESID 114 (Q): H 8.175 8.175 7.424 0.751 RESID 115 (E): N 121.621 121.621 118.887 2.734 RESID 115 (E): HA 4.179 4.179 4.055 0.124 RESID 115 (E): C 175.680 175.680 175.251 0.429 RESID 115 (E): CA 55.746 55.746 56.795 -1.049 RESID 115 (E): CB 30.081 30.081 29.753 0.328 RESID 115 (E): H 8.218 8.218 8.488 -0.270 RESID 116 (A): N 126.459 126.459 125.253 1.206 RESID 116 (A): HA 4.502 4.502 4.323 0.179 RESID 116 (A): CA 50.149 50.149 52.226 -2.077 RESID 116 (A): CB 17.669 17.669 18.215 -0.546 RESID 116 (A): H 8.315 8.315 8.254 0.061 RESID 117 (P): HA 4.353 4.353 4.364 -0.011 RESID 117 (P): C 177.623 177.623 177.035 0.588 RESID 117 (P): CA 62.951 62.951 62.513 0.438 RESID 117 (P): CB 31.804 31.804 30.303 1.501 RESID 118 (G): N 109.255 109.255 110.902 -1.647 RESID 118 (G): C 173.915 173.915 174.484 -0.569 RESID 118 (G): CA 45.057 45.057 44.866 0.191 RESID 118 (G): H 8.468 8.468 8.219 0.249 RESID 119 (Q): N 120.016 120.016 120.031 -0.015 RESID 119 (Q): HA 4.264 4.264 4.214 0.050 RESID 119 (Q): C 174.735 174.735 175.332 -0.597 RESID 119 (Q): CA 55.213 55.213 55.870 -0.657 RESID 119 (Q): CB 29.309 29.309 27.484 1.825 RESID 119 (Q): H 8.132 8.132 8.536 -0.404 N HA C CA CB H RESID 6 (D): 4.029 -0.267 ----- -1.006 -1.335 -0.450 RESID 7 (P): ----- -0.496 0.305 0.806 -0.737 ----- RESID 8 (F): -0.578 -0.157 0.175 0.558 -0.141 -0.615 RESID 9 (T): -3.048 0.318 -1.516 -1.637 0.597 -0.650 RESID 10 (M): -2.994 -0.209 ----- -2.435 ----- -0.175 RESID 11 (L): ----- -0.114 ----- 0.419 3.120 ----- RESID 12 (P): ----- 0.273 -3.262 -0.784 -0.328 ----- RESID 13 (R): -4.237 -0.079 -1.336 -0.784 1.200 0.378 RESID 14 (L): -1.503 0.159 -0.271 -1.459 -0.167 0.030 RESID 15 (C): -0.199 -0.009 -0.493 -0.014 1.898 -0.037 RESID 16 (C): -0.650 -0.297 -1.695 -1.129 -0.569 0.208 RESID 17 (L): -2.212 0.129 -0.066 1.231 0.558 -0.181 RESID 18 (E): -1.052 -0.079 -0.913 0.287 -1.291 -0.446 RESID 19 (K): -2.857 -1.006 0.176 2.461 0.856 -0.465 RESID 20 (G): -2.956 ----- ----- -0.797 ----- -1.766 RESID 21 (P): ----- -0.055 0.191 -0.674 -0.259 ----- RESID 22 (N): -0.491 0.311 1.156 -1.887 -1.207 0.394 RESID 23 (G): -0.195 ----- 2.426 -1.027 ----- -0.193 RESID 24 (Y): 7.103 -0.659 0.702 3.459 -1.110 3.340 RESID 25 (G): 3.302 ----- 0.684 0.643 ----- 1.992 RESID 26 (F): -3.055 -0.075 -2.503 0.060 -0.377 0.355 RESID 27 (H): -0.759 1.101 0.502 -0.434 -0.581 -0.577 RESID 28 (L): 1.272 -0.184 0.369 -0.120 0.624 0.422 RESID 29 (H): 7.267 0.870 -0.533 1.361 0.593 1.045 RESID 30 (G): 4.445 ----- -0.897 0.041 ----- 0.214 RESID 31 (E): -4.413 -0.151 -0.356 -0.993 0.640 0.898 RESID 32 (K): 0.686 0.077 1.666 1.664 0.018 -0.271 RESID 33 (G): -0.274 ----- -1.246 -0.191 ----- 0.271 RESID 34 (K): -0.510 0.232 0.152 -2.131 1.111 -0.376 RESID 35 (L): 2.629 0.068 0.254 -0.093 0.145 0.917 RESID 36 (G): 0.050 ----- -0.273 0.472 ----- 0.376 RESID 37 (Q): 0.685 0.111 -0.005 -0.690 0.056 0.954 RESID 38 (Y): -2.947 0.149 0.929 -0.480 0.047 0.701 RESID 39 (I): -0.037 -0.189 -0.654 -2.523 -2.087 0.424 RESID 40 (R): 1.526 -0.234 -0.448 0.587 -0.888 -0.185 RESID 41 (L): -3.394 -0.316 -0.272 -0.032 -0.933 -0.554 RESID 42 (V): 2.514 -0.539 0.423 1.253 -0.680 0.481 RESID 43 (E): -0.011 -0.308 ----- 0.648 -3.822 -0.015 RESID 44 (P): ----- 0.181 1.380 -1.196 -0.449 ----- RESID 45 (G): 7.397 ----- -0.367 1.260 ----- 1.372 RESID 46 (S): -2.729 -0.237 ----- 1.151 -0.394 -0.056 RESID 47 (P): ----- -0.097 2.362 1.404 1.127 ----- RESID 48 (A): -5.584 -0.101 -1.857 -0.306 1.671 0.595 RESID 49 (E): 3.217 -0.503 2.597 0.564 0.690 0.242 RESID 50 (K): 2.390 -0.192 -0.149 0.889 -0.445 0.919 RESID 51 (A): -2.853 0.146 0.203 -1.384 1.478 -0.040 RESID 52 (G): -0.354 ----- 1.085 0.382 ----- 0.274 RESID 53 (L): -2.327 -0.361 -0.457 -0.729 1.017 -0.162 RESID 54 (L): -4.148 -0.140 -0.287 -0.083 1.314 -0.412 RESID 55 (A): -1.641 -0.501 2.004 0.192 -0.348 -0.135 RESID 56 (G): 1.381 ----- 0.145 -0.899 ----- 1.177 RESID 57 (D): -1.018 -0.066 -0.768 0.298 0.394 0.046 RESID 58 (R): 2.345 -0.749 0.146 -0.011 0.659 0.361 RESID 59 (L): -0.969 -0.444 -1.334 0.680 0.947 0.264 RESID 60 (V): 2.439 -0.189 ----- 0.265 0.699 0.400 RESID 61 (E): -4.381 0.133 1.552 -0.683 -0.023 -0.286 RESID 62 (V): -3.216 -0.339 0.124 0.956 -0.794 -0.016 RESID 63 (N): 1.918 -0.082 -0.189 -2.543 -1.337 0.281 RESID 64 (G): -3.166 ----- 1.452 -0.087 ----- 0.853 RESID 65 (E): 0.263 -0.155 0.227 -0.434 -2.045 -0.188 RESID 66 (N): 2.048 -0.021 0.091 1.063 0.621 0.093 RESID 67 (V): -1.590 0.037 0.614 -1.570 -1.128 -0.686 RESID 68 (E): -0.004 -0.048 0.413 0.181 1.611 0.769 RESID 69 (K): -0.158 0.233 -0.252 -0.828 -0.031 0.589 RESID 70 (E): -0.098 0.036 0.085 0.124 1.018 -0.627 RESID 71 (T): -0.742 -0.036 -0.614 -1.481 0.749 0.563 RESID 72 (H): -3.322 -0.729 -0.459 -0.080 -0.949 -0.349 RESID 73 (Q): -3.832 -0.075 0.859 -0.357 -0.172 0.170 RESID 74 (Q): 1.156 -0.119 0.635 0.187 0.207 -0.051 RESID 75 (V): 1.775 -0.317 -0.384 1.425 -0.694 -0.155 RESID 76 (V): 0.469 -0.446 0.168 0.740 0.239 0.610 RESID 77 (S): -2.486 -0.136 0.266 0.044 -0.499 -0.084 RESID 78 (R): -0.738 -0.087 0.571 0.040 0.635 -0.013 RESID 79 (I): -0.946 -0.257 0.755 0.443 -0.235 0.309 RESID 80 (R): 0.274 -0.115 -0.417 0.385 -0.121 0.436 RESID 81 (A): -1.208 -0.124 0.494 -0.112 -0.357 -0.128 RESID 82 (A): -0.030 -0.082 -0.186 0.237 -0.905 -0.192 RESID 83 (L): -4.923 0.040 -1.393 -1.040 -1.380 -0.663 RESID 84 (N): -0.459 -0.277 -0.271 1.035 -0.385 0.357 RESID 85 (A): 3.242 -0.265 -0.677 1.571 0.541 0.146 RESID 86 (V): -7.165 0.210 -2.563 -0.346 -1.089 -0.712 RESID 87 (R): -3.665 0.424 0.215 -1.163 0.966 -0.346 RESID 88 (L): -0.620 0.326 -0.974 -1.452 -0.351 0.013 RESID 89 (L): -0.596 0.244 0.877 0.075 -0.975 -0.362 RESID 90 (V): -2.613 0.217 0.683 -1.160 1.250 0.577 RESID 91 (V): -9.114 0.347 0.155 -1.163 -1.033 0.159 RESID 92 (D): -2.455 0.106 ----- -1.236 -0.694 -0.783 RESID 93 (P): ----- 0.221 1.523 1.193 0.472 ----- RESID 94 (E): 2.045 -0.009 0.877 -0.344 0.375 -0.611 RESID 95 (T): 4.493 -0.342 -0.352 0.144 -1.588 1.040 RESID 96 (D): -0.747 -0.057 0.602 -1.812 0.078 -0.005 RESID 97 (E): -1.035 -0.062 -0.012 -0.096 -0.221 -0.443 RESID 98 (Q): -0.373 -0.126 0.335 0.158 -0.408 0.229 RESID 99 (L): -0.877 -0.027 0.335 0.072 -1.471 0.489 RESID 100 (Q): 1.248 0.056 1.827 -0.472 -0.695 -0.020 RESID 101 (K): 3.590 -0.206 0.090 1.775 -0.238 0.094 RESID 102 (L): -0.424 -0.025 -0.691 -0.541 0.374 -0.085 RESID 103 (G): 2.313 ----- -0.240 -0.132 ----- 0.023 RESID 104 (V): -0.204 -0.124 -1.398 -0.580 0.743 0.381 RESID 105 (Q): -3.959 -0.160 ----- 0.205 2.669 -0.632 RESID 106 (V): ----- -0.408 ----- -0.238 -1.184 0.277 RESID 108 (E): ----- -0.803 ----- 2.123 -2.212 0.437 RESID 110 (L): ----- -0.155 -1.356 -0.816 -0.086 ----- RESID 111 (L): -3.430 -0.012 -0.143 -1.374 -1.399 0.319 RESID 112 (R): 1.546 -0.280 0.528 0.715 0.569 -0.689 RESID 113 (A): 1.546 -0.085 1.176 -0.217 -0.410 0.447 RESID 114 (Q): 2.540 -0.214 1.684 1.233 -1.775 0.751 RESID 115 (E): 2.734 0.124 0.429 -1.049 0.328 -0.270 RESID 116 (A): 1.206 0.179 ----- -2.077 -0.546 0.061 RESID 117 (P): ----- -0.011 0.588 0.438 1.501 ----- RESID 118 (G): -1.647 ----- -0.569 0.191 ----- 0.249 RESID 119 (Q): -0.015 0.050 -0.597 -0.657 1.825 -0.404 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 102 Average Difference: 0.402 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 125 Average Difference: 0.058 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 101 Average Difference: -0.051 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 113 Average Difference: 0.102 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 100 Average Difference: 0.085 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 104 Average Difference: -0.127 +/- 0.625 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.601 119.601 121.888 -2.287 RESID 5 (I): HA 4.101 4.101 4.554 -0.453 RESID 5 (I): C 175.692 175.692 174.882 0.810 RESID 5 (I): CA 60.746 60.746 60.737 0.009 RESID 5 (I): CB 38.717 38.717 37.948 0.769 RESID 5 (I): H 8.390 8.390 8.144 0.246 RESID 6 (D): N 126.481 126.481 127.945 -1.464 RESID 6 (D): HA 4.713 4.713 4.953 -0.240 RESID 6 (D): CA 52.304 52.304 52.564 -0.260 RESID 6 (D): CB 40.580 40.580 41.833 -1.253 RESID 6 (D): H 8.415 8.415 8.693 -0.278 RESID 7 (P): HA 4.194 4.194 4.531 -0.337 RESID 7 (P): C 176.460 176.460 175.552 0.908 RESID 7 (P): CA 63.261 63.261 62.789 0.472 RESID 7 (P): CB 31.612 31.612 31.499 0.113 RESID 8 (F): N 117.739 117.739 116.586 1.153 RESID 8 (F): HA 4.587 4.587 4.074 0.513 RESID 8 (F): C 175.623 175.623 174.141 1.482 RESID 8 (F): CA 57.296 57.296 58.203 -0.907 RESID 8 (F): CB 38.487 38.487 36.872 1.615 RESID 8 (F): H 8.019 8.019 7.700 0.319 RESID 9 (T): N 112.187 112.187 113.581 -1.394 RESID 9 (T): HA 4.394 4.394 4.046 0.348 RESID 9 (T): C 173.216 173.216 174.506 -1.290 RESID 9 (T): CA 60.973 60.973 64.108 -3.135 RESID 9 (T): CB 69.430 69.430 68.915 0.515 RESID 9 (T): H 7.963 7.963 7.836 0.127 RESID 10 (M): N 121.050 121.050 118.347 2.703 RESID 10 (M): HA 4.353 4.353 4.380 -0.027 RESID 10 (M): CA 52.458 52.458 55.362 -2.904 RESID 10 (M): H 7.656 7.656 7.804 -0.148 RESID 11 (L): HA 4.733 4.733 4.295 0.438 RESID 11 (L): CA 52.556 52.556 54.554 -1.998 RESID 11 (L): CB 44.033 44.033 40.683 3.350 RESID 12 (P): HA 4.651 4.651 4.559 0.092 RESID 12 (P): C 173.267 173.267 175.451 -2.184 RESID 12 (P): CA 62.345 62.345 61.931 0.414 RESID 12 (P): CB 31.887 31.887 32.890 -1.003 RESID 13 (R): N 117.934 117.934 117.798 0.136 RESID 13 (R): HA 4.459 4.459 4.640 -0.181 RESID 13 (R): C 173.541 173.541 174.756 -1.215 RESID 13 (R): CA 54.258 54.258 54.718 -0.460 RESID 13 (R): CB 32.391 32.391 31.657 0.734 RESID 13 (R): H 8.537 8.537 8.477 0.060 RESID 14 (L): N 124.983 124.983 125.603 -0.620 RESID 14 (L): HA 4.821 4.821 4.431 0.390 RESID 14 (L): C 176.077 176.077 176.189 -0.112 RESID 14 (L): CA 53.090 53.090 54.422 -1.332 RESID 14 (L): CB 42.526 42.526 42.244 0.282 RESID 14 (L): H 8.613 8.613 8.607 0.006 RESID 15 (C): N 127.290 127.290 126.071 1.219 RESID 15 (C): HA 4.615 4.615 4.665 -0.050 RESID 15 (C): C 173.593 173.593 173.913 -0.320 RESID 15 (C): CA 57.788 57.788 57.751 0.037 RESID 15 (C): CB 29.344 29.344 27.791 1.553 RESID 15 (C): H 9.221 9.221 8.597 0.624 RESID 16 (C): N 125.599 125.599 127.148 -1.549 RESID 16 (C): HA 4.658 4.658 5.243 -0.585 RESID 16 (C): C 172.669 172.669 173.977 -1.308 RESID 16 (C): CA 58.083 58.083 58.259 -0.176 RESID 16 (C): CB 26.793 26.793 27.837 -1.044 RESID 16 (C): H 9.244 9.244 9.058 0.186 RESID 17 (L): N 125.275 125.275 130.405 -5.130 RESID 17 (L): HA 4.617 4.617 4.430 0.187 RESID 17 (L): C 176.005 176.005 175.536 0.469 RESID 17 (L): CA 55.286 55.286 54.100 1.186 RESID 17 (L): CB 44.001 44.001 43.032 0.968 RESID 17 (L): H 8.764 8.764 8.712 0.052 RESID 18 (E): N 121.631 121.631 124.823 -3.192 RESID 18 (E): HA 4.803 4.803 4.886 -0.083 RESID 18 (E): C 175.370 175.370 176.288 -0.918 RESID 18 (E): CA 54.904 54.904 55.264 -0.360 RESID 18 (E): CB 31.355 31.355 31.866 -0.511 RESID 18 (E): H 8.258 8.258 8.718 -0.460 RESID 19 (K): N 125.465 125.465 128.216 -2.751 RESID 19 (K): HA 3.084 3.084 4.519 -1.435 RESID 19 (K): C 176.678 176.678 176.463 0.215 RESID 19 (K): CA 58.801 58.801 56.076 2.725 RESID 19 (K): CB 32.349 32.349 31.764 0.585 RESID 19 (K): H 8.251 8.251 8.637 -0.386 RESID 20 (G): N 113.155 113.155 117.594 -4.439 RESID 20 (G): CA 44.092 44.092 44.963 -0.871 RESID 20 (G): H 7.052 7.052 8.875 -1.823 RESID 21 (P): HA 4.239 4.239 4.307 -0.068 RESID 21 (P): C 177.124 177.124 176.454 0.670 RESID 21 (P): CA 64.310 64.310 64.798 -0.488 RESID 21 (P): CB 31.468 31.468 31.824 -0.356 RESID 22 (N): N 115.282 115.282 115.241 0.041 RESID 22 (N): HA 4.989 4.989 4.718 0.271 RESID 22 (N): C 174.953 174.953 174.322 0.631 RESID 22 (N): CA 51.127 51.127 52.044 -0.917 RESID 22 (N): CB 38.526 38.526 38.502 0.024 RESID 22 (N): H 8.482 8.482 8.096 0.386 RESID 23 (G): N 107.435 107.435 106.294 1.141 RESID 23 (G): C 174.591 174.591 172.598 1.993 RESID 23 (G): CA 44.540 44.540 44.631 -0.091 RESID 23 (G): H 7.516 7.516 7.432 0.084 RESID 24 (Y): N 127.462 127.462 120.744 6.718 RESID 24 (Y): HA 4.442 4.442 5.153 -0.711 RESID 24 (Y): C 176.712 176.712 176.531 0.181 RESID 24 (Y): CA 60.976 60.976 57.947 3.029 RESID 24 (Y): CB 39.912 39.912 40.229 -0.317 RESID 24 (Y): H 11.731 11.731 8.410 3.321 RESID 25 (G): N 109.114 109.114 104.463 4.651 RESID 25 (G): C 173.539 173.539 173.274 0.265 RESID 25 (G): CA 46.093 46.093 44.901 1.192 RESID 25 (G): H 10.256 10.256 8.189 2.067 RESID 26 (F): N 113.233 113.233 116.290 -3.057 RESID 26 (F): HA 5.691 5.691 5.730 -0.039 RESID 26 (F): C 171.291 171.291 173.682 -2.391 RESID 26 (F): CA 54.734 54.734 54.645 0.089 RESID 26 (F): CB 41.542 41.542 41.853 -0.311 RESID 26 (F): H 7.910 7.910 7.447 0.463 RESID 27 (H): N 119.266 119.266 120.129 -0.863 RESID 27 (H): HA 5.985 5.985 4.861 1.124 RESID 27 (H): C 174.083 174.083 173.462 0.621 RESID 27 (H): CA 54.753 54.753 55.109 -0.356 RESID 27 (H): CB 31.881 31.881 31.681 0.200 RESID 27 (H): H 8.706 8.706 9.169 -0.463 RESID 28 (L): N 128.190 128.190 128.073 0.117 RESID 28 (L): HA 5.206 5.206 5.274 -0.068 RESID 28 (L): C 175.334 175.334 175.284 0.050 RESID 28 (L): CA 53.171 53.171 53.475 -0.304 RESID 28 (L): CB 46.017 46.017 44.315 1.702 RESID 28 (L): H 9.327 9.327 8.936 0.391 RESID 29 (H): N 127.677 127.677 121.696 5.981 RESID 29 (H): HA 5.853 5.853 4.966 0.887 RESID 29 (H): C 172.923 172.923 173.518 -0.595 RESID 29 (H): CA 54.771 54.771 53.490 1.281 RESID 29 (H): CB 33.458 33.458 32.846 0.612 RESID 29 (H): H 10.290 10.290 9.111 1.179 RESID 30 (G): N 113.160 113.160 108.471 4.689 RESID 30 (G): C 171.943 171.943 173.204 -1.261 RESID 30 (G): CA 44.571 44.571 43.820 0.751 RESID 30 (G): H 8.139 8.139 7.898 0.241 RESID 31 (E): N 120.770 120.770 121.885 -1.115 RESID 31 (E): HA 4.439 4.439 4.367 0.072 RESID 31 (E): C 175.805 175.805 176.869 -1.064 RESID 31 (E): CA 54.473 54.473 55.733 -1.260 RESID 31 (E): CB 32.363 32.363 30.778 1.585 RESID 31 (E): H 9.123 9.123 8.202 0.921 RESID 32 (K): N 124.597 124.597 123.872 0.725 RESID 32 (K): HA 4.025 4.025 4.270 -0.245 RESID 32 (K): C 177.819 177.819 175.989 1.830 RESID 32 (K): CA 58.269 58.269 56.288 1.981 RESID 32 (K): CB 31.874 31.874 30.312 1.562 RESID 32 (K): H 8.534 8.534 8.692 -0.158 RESID 33 (G): N 112.481 112.481 111.428 1.053 RESID 33 (G): C 173.451 173.451 174.329 -0.878 RESID 33 (G): CA 45.072 45.072 45.980 -0.908 RESID 33 (G): H 8.855 8.855 8.163 0.692 RESID 34 (K): N 119.731 119.731 119.631 0.100 RESID 34 (K): HA 4.642 4.642 4.599 0.043 RESID 34 (K): C 176.186 176.186 176.669 -0.483 RESID 34 (K): CA 54.265 54.265 56.826 -2.561 RESID 34 (K): CB 34.866 34.866 33.212 1.654 RESID 34 (K): H 7.743 7.743 8.419 -0.676 RESID 35 (L): N 125.255 125.255 117.732 7.523 RESID 35 (L): HA 4.389 4.389 4.756 -0.367 RESID 35 (L): C 177.491 177.491 176.735 0.756 RESID 35 (L): CA 55.200 55.200 54.587 0.613 RESID 35 (L): CB 42.022 42.022 43.530 -1.508 RESID 35 (L): H 8.756 8.756 7.795 0.961 RESID 36 (G): N 112.190 112.190 108.771 3.419 RESID 36 (G): C 172.397 172.397 173.064 -0.667 RESID 36 (G): CA 44.812 44.812 45.064 -0.252 RESID 36 (G): H 8.558 8.558 8.374 0.184 RESID 37 (Q): N 120.566 120.566 120.165 0.401 RESID 37 (Q): HA 4.956 4.956 4.606 0.350 RESID 37 (Q): C 174.373 174.373 174.171 0.202 RESID 37 (Q): CA 53.004 53.004 54.908 -1.904 RESID 37 (Q): CB 29.827 29.827 29.394 0.433 RESID 37 (Q): H 8.523 8.523 7.861 0.662 RESID 38 (Y): N 119.458 119.458 122.964 -3.506 RESID 38 (Y): HA 5.312 5.312 5.376 -0.064 RESID 38 (Y): C 175.697 175.697 174.684 1.013 RESID 38 (Y): CA 55.754 55.754 56.721 -0.967 RESID 38 (Y): CB 42.509 42.509 42.575 -0.066 RESID 38 (Y): H 9.178 9.178 8.167 1.011 RESID 39 (I): N 121.489 121.489 121.967 -0.478 RESID 39 (I): HA 4.543 4.543 4.622 -0.079 RESID 39 (I): C 175.660 175.660 176.136 -0.476 RESID 39 (I): CA 58.638 58.638 61.149 -2.511 RESID 39 (I): CB 34.914 34.914 37.374 -2.460 RESID 39 (I): H 9.377 9.377 8.922 0.455 RESID 40 (R): N 129.668 129.668 127.382 2.286 RESID 40 (R): HA 4.315 4.315 4.442 -0.127 RESID 40 (R): C 175.098 175.098 175.574 -0.476 RESID 40 (R): CA 56.915 56.915 57.192 -0.277 RESID 40 (R): CB 31.459 31.459 32.834 -1.375 RESID 40 (R): H 9.198 9.198 9.191 0.007 RESID 41 (L): N 116.188 116.188 118.793 -2.605 RESID 41 (L): HA 4.361 4.361 4.648 -0.287 RESID 41 (L): C 174.101 174.101 174.343 -0.242 RESID 41 (L): CA 54.728 54.728 54.695 0.033 RESID 41 (L): CB 45.040 45.040 46.187 -1.147 RESID 41 (L): H 7.256 7.256 7.677 -0.421 RESID 42 (V): N 126.199 126.199 123.222 2.977 RESID 42 (V): HA 4.285 4.285 4.734 -0.449 RESID 42 (V): C 175.715 175.715 175.555 0.160 RESID 42 (V): CA 61.802 61.802 60.184 1.618 RESID 42 (V): CB 32.891 32.891 33.834 -0.943 RESID 42 (V): H 8.833 8.833 8.362 0.471 RESID 43 (E): N 128.308 128.308 128.967 -0.659 RESID 43 (E): HA 4.284 4.284 4.783 -0.499 RESID 43 (E): CA 54.706 54.706 53.030 1.676 RESID 43 (E): CB 27.816 27.816 31.423 -3.607 RESID 43 (E): H 9.018 9.018 8.771 0.247 RESID 44 (P): HA 4.528 4.528 4.330 0.198 RESID 44 (P): C 178.398 178.398 176.876 1.522 RESID 44 (P): CA 63.266 63.266 64.335 -1.069 RESID 44 (P): CB 31.431 31.431 31.777 -0.346 RESID 45 (G): N 113.447 113.447 107.283 6.164 RESID 45 (G): C 173.648 173.648 173.752 -0.104 RESID 45 (G): CA 45.561 45.561 44.588 0.973 RESID 45 (G): H 9.467 9.467 8.094 1.373 RESID 46 (S): N 114.357 114.357 115.823 -1.466 RESID 46 (S): HA 4.713 4.713 4.990 -0.277 RESID 46 (S): CA 57.146 57.146 55.827 1.319 RESID 46 (S): CB 64.398 64.398 65.171 -0.773 RESID 46 (S): H 7.522 7.522 7.460 0.062 RESID 47 (P): HA 4.340 4.340 4.436 -0.096 RESID 47 (P): C 180.066 180.066 177.345 2.721 RESID 47 (P): CA 65.846 65.846 64.613 1.233 RESID 47 (P): CB 32.881 32.881 31.762 1.119 RESID 48 (A): N 117.519 117.519 120.944 -3.425 RESID 48 (A): HA 3.814 3.814 3.979 -0.165 RESID 48 (A): C 177.106 177.106 179.078 -1.972 RESID 48 (A): CA 55.153 55.153 55.397 -0.244 RESID 48 (A): CB 20.146 20.146 18.406 1.740 RESID 48 (A): H 8.291 8.291 7.793 0.498 RESID 49 (E): N 120.456 120.456 117.064 3.392 RESID 49 (E): HA 3.869 3.869 4.263 -0.394 RESID 49 (E): C 181.226 181.226 178.385 2.841 RESID 49 (E): CA 59.224 59.224 58.646 0.578 RESID 49 (E): CB 29.760 29.760 29.021 0.739 RESID 49 (E): H 8.094 8.094 8.100 -0.006 RESID 50 (K): N 121.041 121.041 116.677 4.364 RESID 50 (K): HA 3.967 3.967 4.199 -0.232 RESID 50 (K): C 177.623 177.623 177.958 -0.335 RESID 50 (K): CA 58.783 58.783 57.967 0.816 RESID 50 (K): CB 31.847 31.847 31.953 -0.106 RESID 50 (K): H 8.357 8.357 7.537 0.820 RESID 51 (A): N 117.268 117.268 119.782 -2.514 RESID 51 (A): HA 4.337 4.337 4.201 0.136 RESID 51 (A): C 177.655 177.655 177.356 0.299 RESID 51 (A): CA 52.161 52.161 52.833 -0.672 RESID 51 (A): CB 20.729 20.729 19.210 1.519 RESID 51 (A): H 7.724 7.724 7.466 0.258 RESID 52 (G): N 103.239 103.239 104.775 -1.536 RESID 52 (G): C 174.931 174.931 174.267 0.664 RESID 52 (G): CA 45.068 45.068 44.826 0.242 RESID 52 (G): H 7.552 7.552 7.433 0.119 RESID 53 (L): N 120.997 120.997 122.794 -1.797 RESID 53 (L): HA 3.876 3.876 4.199 -0.323 RESID 53 (L): C 174.899 174.899 175.217 -0.318 RESID 53 (L): CA 55.206 55.206 55.741 -0.535 RESID 53 (L): CB 43.550 43.550 42.735 0.815 RESID 53 (L): H 7.403 7.403 7.363 0.040 RESID 54 (L): N 122.996 122.996 126.603 -3.607 RESID 54 (L): HA 4.542 4.542 4.620 -0.078 RESID 54 (L): C 176.168 176.168 176.902 -0.734 RESID 54 (L): CA 52.995 52.995 53.071 -0.076 RESID 54 (L): CB 45.607 45.607 43.948 1.659 RESID 54 (L): H 8.535 8.535 9.270 -0.735 RESID 55 (A): N 122.344 122.344 122.245 0.099 RESID 55 (A): HA 3.805 3.805 4.487 -0.682 RESID 55 (A): C 179.341 179.341 176.862 2.479 RESID 55 (A): CA 53.015 53.015 52.074 0.941 RESID 55 (A): CB 17.146 17.146 17.554 -0.408 RESID 55 (A): H 8.555 8.555 8.603 -0.048 RESID 56 (G): N 112.777 112.777 106.074 6.703 RESID 56 (G): C 174.482 174.482 174.235 0.247 RESID 56 (G): CA 44.184 44.184 45.066 -0.882 RESID 56 (G): H 9.495 9.495 7.589 1.906 RESID 57 (D): N 122.340 122.340 122.040 0.300 RESID 57 (D): HA 4.575 4.575 4.970 -0.395 RESID 57 (D): C 174.582 174.582 175.563 -0.981 RESID 57 (D): CA 55.324 55.324 54.321 1.003 RESID 57 (D): CB 41.985 41.985 41.986 -0.001 RESID 57 (D): H 7.976 7.976 7.550 0.426 RESID 58 (R): N 121.851 121.851 118.964 2.887 RESID 58 (R): HA 4.275 4.275 4.749 -0.474 RESID 58 (R): C 175.555 175.555 175.451 0.104 RESID 58 (R): CA 54.714 54.714 55.050 -0.336 RESID 58 (R): CB 32.425 32.425 31.717 0.708 RESID 58 (R): H 8.610 8.610 8.930 -0.320 RESID 59 (L): N 126.363 126.363 125.085 1.278 RESID 59 (L): HA 4.106 4.106 4.739 -0.633 RESID 59 (L): C 174.627 174.627 175.999 -1.372 RESID 59 (L): CA 55.236 55.236 54.360 0.876 RESID 59 (L): CB 43.028 43.028 42.633 0.395 RESID 59 (L): H 8.143 8.143 7.786 0.357 RESID 60 (V): N 124.045 124.045 125.626 -1.581 RESID 60 (V): HA 3.983 3.983 3.925 0.059 RESID 60 (V): CA 63.831 63.831 64.995 -1.164 RESID 60 (V): CB 33.328 33.328 32.735 0.593 RESID 60 (V): H 8.830 8.830 8.924 -0.094 RESID 61 (E): N 112.667 112.667 115.449 -2.782 RESID 61 (E): HA 5.247 5.247 4.830 0.417 RESID 61 (E): C 175.760 175.760 174.196 1.564 RESID 61 (E): CA 54.229 54.229 55.004 -0.775 RESID 61 (E): CB 34.470 34.470 33.725 0.745 RESID 61 (E): H 7.392 7.392 7.556 -0.164 RESID 62 (V): N 118.225 118.225 121.374 -3.149 RESID 62 (V): HA 4.371 4.371 5.067 -0.696 RESID 62 (V): C 175.624 175.624 174.941 0.683 RESID 62 (V): CA 60.751 60.751 59.886 0.865 RESID 62 (V): CB 33.419 33.419 34.754 -1.335 RESID 62 (V): H 8.380 8.380 8.538 -0.158 RESID 63 (N): N 129.457 129.457 128.486 0.971 RESID 63 (N): HA 4.239 4.239 4.348 -0.110 RESID 63 (N): C 175.094 175.094 175.389 -0.295 RESID 63 (N): CA 53.686 53.686 54.342 -0.656 RESID 63 (N): CB 36.478 36.478 36.796 -0.318 RESID 63 (N): H 9.930 9.930 9.309 0.621 RESID 64 (G): N 103.246 103.246 104.751 -1.505 RESID 64 (G): C 173.319 173.319 173.548 -0.229 RESID 64 (G): CA 45.111 45.111 45.179 -0.068 RESID 64 (G): H 9.290 9.290 8.804 0.486 RESID 65 (E): N 119.126 119.126 121.153 -2.027 RESID 65 (E): HA 4.544 4.544 4.460 0.084 RESID 65 (E): C 175.098 175.098 174.952 0.146 RESID 65 (E): CA 53.736 53.736 54.626 -0.890 RESID 65 (E): CB 30.595 30.595 31.186 -0.591 RESID 65 (E): H 7.565 7.565 7.722 -0.157 RESID 66 (N): N 123.554 123.554 122.394 1.160 RESID 66 (N): HA 4.731 4.731 4.627 0.104 RESID 66 (N): C 176.386 176.386 175.532 0.854 RESID 66 (N): CA 55.267 55.267 53.444 1.823 RESID 66 (N): CB 39.512 39.512 39.105 0.407 RESID 66 (N): H 8.960 8.960 8.836 0.124 RESID 67 (V): N 117.681 117.681 119.935 -2.254 RESID 67 (V): HA 4.567 4.567 4.630 -0.063 RESID 67 (V): C 177.518 177.518 175.278 2.240 RESID 67 (V): CA 59.860 59.860 61.178 -1.318 RESID 67 (V): CB 31.309 31.309 32.110 -0.801 RESID 67 (V): H 8.240 8.240 7.977 0.263 RESID 68 (E): N 122.692 122.692 119.109 3.583 RESID 68 (E): HA 3.924 3.924 4.287 -0.363 RESID 68 (E): C 177.582 177.582 176.561 1.021 RESID 68 (E): CA 60.042 60.042 57.697 2.345 RESID 68 (E): CB 30.867 30.867 29.692 1.175 RESID 68 (E): H 8.579 8.579 8.390 0.189 RESID 69 (K): N 114.612 114.612 116.118 -1.506 RESID 69 (K): HA 4.518 4.518 4.492 0.026 RESID 69 (K): C 176.553 176.553 176.170 0.383 RESID 69 (K): CA 54.763 54.763 55.851 -1.088 RESID 69 (K): CB 31.805 31.805 33.561 -1.756 RESID 69 (K): H 8.743 8.743 8.190 0.553 RESID 70 (E): N 119.969 119.969 119.152 0.817 RESID 70 (E): HA 4.366 4.366 4.576 -0.210 RESID 70 (E): C 176.404 176.404 175.947 0.457 RESID 70 (E): CA 56.249 56.249 54.921 1.328 RESID 70 (E): CB 31.382 31.382 30.738 0.643 RESID 70 (E): H 6.975 6.975 7.865 -0.890 RESID 71 (T): N 110.273 110.273 108.579 1.694 RESID 71 (T): HA 4.282 4.282 4.636 -0.354 RESID 71 (T): C 174.855 174.855 176.030 -1.175 RESID 71 (T): CA 60.333 60.333 61.666 -1.333 RESID 71 (T): CB 71.349 71.349 70.312 1.037 RESID 71 (T): H 8.671 8.671 8.292 0.379 RESID 72 (H): N 119.968 119.968 122.303 -2.335 RESID 72 (H): HA 3.553 3.553 4.158 -0.605 RESID 72 (H): C 176.331 176.331 177.108 -0.777 RESID 72 (H): CA 60.813 60.813 61.081 -0.268 RESID 72 (H): CB 28.810 28.810 29.869 -1.059 RESID 72 (H): H 8.816 8.816 9.006 -0.190 RESID 73 (Q): N 114.321 114.321 118.081 -3.760 RESID 73 (Q): HA 3.821 3.821 3.831 -0.010 RESID 73 (Q): C 179.103 179.103 178.170 0.933 RESID 73 (Q): CA 58.770 58.770 59.074 -0.304 RESID 73 (Q): CB 27.836 27.836 28.352 -0.516 RESID 73 (Q): H 8.626 8.626 8.476 0.150 RESID 74 (Q): N 120.108 120.108 119.011 1.097 RESID 74 (Q): HA 3.899 3.899 4.023 -0.124 RESID 74 (Q): C 179.352 179.352 178.743 0.609 RESID 74 (Q): CA 58.766 58.766 58.476 0.290 RESID 74 (Q): CB 28.701 28.701 28.416 0.285 RESID 74 (Q): H 7.695 7.695 7.751 -0.056 RESID 75 (V): N 121.568 121.568 119.711 1.857 RESID 75 (V): HA 3.282 3.282 3.694 -0.412 RESID 75 (V): C 177.727 177.727 178.442 -0.715 RESID 75 (V): CA 67.876 67.876 66.158 1.718 RESID 75 (V): CB 30.827 30.827 30.973 -0.146 RESID 75 (V): H 8.219 8.219 8.204 0.015 RESID 76 (V): N 119.965 119.965 119.132 0.833 RESID 76 (V): HA 3.118 3.118 3.527 -0.409 RESID 76 (V): C 178.072 178.072 177.898 0.174 RESID 76 (V): CA 67.384 67.384 66.885 0.499 RESID 76 (V): CB 31.370 31.370 30.996 0.374 RESID 76 (V): H 8.412 8.412 7.906 0.506 RESID 77 (S): N 113.752 113.752 115.068 -1.316 RESID 77 (S): HA 3.993 3.993 4.133 -0.140 RESID 77 (S): C 177.038 177.038 176.571 0.467 RESID 77 (S): CA 62.262 62.262 61.733 0.529 RESID 77 (S): CB 62.275 62.275 63.032 -0.757 RESID 77 (S): H 8.079 8.079 7.943 0.136 RESID 78 (R): N 120.883 120.883 120.414 0.469 RESID 78 (R): HA 3.965 3.965 4.073 -0.108 RESID 78 (R): C 179.352 179.352 178.318 1.034 RESID 78 (R): CA 59.252 59.252 58.438 0.814 RESID 78 (R): CB 30.790 30.790 29.787 1.003 RESID 78 (R): H 7.671 7.671 7.761 -0.090 RESID 79 (I): N 118.977 118.977 117.609 1.368 RESID 79 (I): HA 3.470 3.470 3.829 -0.359 RESID 79 (I): C 178.670 178.670 178.459 0.211 RESID 79 (I): CA 65.299 65.299 64.755 0.544 RESID 79 (I): CB 37.464 37.464 37.881 -0.417 RESID 79 (I): H 7.947 7.947 7.539 0.408 RESID 80 (R): N 119.197 119.197 119.415 -0.218 RESID 80 (R): HA 4.078 4.078 4.219 -0.141 RESID 80 (R): C 177.587 177.587 178.860 -1.273 RESID 80 (R): CA 59.267 59.267 59.167 0.100 RESID 80 (R): CB 29.871 29.871 29.991 -0.120 RESID 80 (R): H 8.626 8.626 8.256 0.370 RESID 81 (A): N 119.014 119.014 120.469 -1.455 RESID 81 (A): HA 4.065 4.065 4.195 -0.130 RESID 81 (A): C 177.945 177.945 178.111 -0.166 RESID 81 (A): CA 53.214 53.214 53.246 -0.032 RESID 81 (A): CB 18.517 18.517 18.272 0.245 RESID 81 (A): H 7.569 7.569 7.700 -0.131 RESID 82 (A): N 120.835 120.835 119.821 1.014 RESID 82 (A): HA 4.273 4.273 4.232 0.041 RESID 82 (A): C 177.427 177.427 177.642 -0.215 RESID 82 (A): CA 51.901 51.901 52.842 -0.941 RESID 82 (A): CB 18.111 18.111 19.822 -1.711 RESID 82 (A): H 7.115 7.115 7.375 -0.260 RESID 83 (L): N 121.263 121.263 115.711 5.552 RESID 83 (L): HA 4.057 4.057 3.755 0.302 RESID 83 (L): C 177.409 177.409 178.203 -0.794 RESID 83 (L): CA 56.741 56.741 57.659 -0.918 RESID 83 (L): CB 40.740 40.740 40.237 0.503 RESID 83 (L): H 8.294 8.294 7.906 0.388 RESID 84 (N): N 115.770 115.770 118.195 -2.425 RESID 84 (N): HA 4.553 4.553 4.910 -0.357 RESID 84 (N): C 173.694 173.694 173.867 -0.173 RESID 84 (N): CA 54.743 54.743 53.691 1.052 RESID 84 (N): CB 39.481 39.481 41.645 -2.164 RESID 84 (N): H 8.640 8.640 8.208 0.432 RESID 85 (A): N 124.521 124.521 121.040 3.481 RESID 85 (A): HA 5.087 5.087 5.133 -0.046 RESID 85 (A): C 175.479 175.479 175.493 -0.014 RESID 85 (A): CA 52.153 52.153 50.770 1.383 RESID 85 (A): CB 21.567 21.567 21.741 -0.174 RESID 85 (A): H 7.873 7.873 7.446 0.427 RESID 86 (V): N 116.035 116.035 122.525 -6.490 RESID 86 (V): HA 4.598 4.598 4.501 0.097 RESID 86 (V): C 171.617 171.617 173.596 -1.979 RESID 86 (V): CA 60.246 60.246 60.262 -0.016 RESID 86 (V): CB 34.936 34.936 36.040 -1.104 RESID 86 (V): H 8.375 8.375 8.103 0.272 RESID 87 (R): N 125.113 125.113 128.937 -3.824 RESID 87 (R): HA 5.124 5.124 4.821 0.303 RESID 87 (R): C 175.443 175.443 174.425 1.018 RESID 87 (R): CA 53.954 53.954 54.892 -0.938 RESID 87 (R): CB 31.368 31.368 31.061 0.307 RESID 87 (R): H 8.364 8.364 9.528 -1.164 RESID 88 (L): N 125.068 125.068 127.422 -2.354 RESID 88 (L): HA 5.019 5.019 4.665 0.354 RESID 88 (L): C 173.992 173.992 174.753 -0.761 RESID 88 (L): CA 52.189 52.189 53.156 -0.967 RESID 88 (L): CB 43.415 43.415 43.082 0.333 RESID 88 (L): H 9.182 9.182 9.118 0.064 RESID 89 (L): N 127.397 127.397 127.803 -0.406 RESID 89 (L): HA 5.227 5.227 4.693 0.534 RESID 89 (L): C 175.769 175.769 174.774 0.995 RESID 89 (L): CA 53.724 53.724 53.535 0.189 RESID 89 (L): CB 42.546 42.546 44.392 -1.846 RESID 89 (L): H 8.591 8.591 8.622 -0.031 RESID 90 (V): N 120.166 120.166 123.418 -3.252 RESID 90 (V): HA 5.445 5.445 5.428 0.017 RESID 90 (V): C 174.200 174.200 173.572 0.628 RESID 90 (V): CA 58.126 58.126 58.838 -0.712 RESID 90 (V): CB 36.971 36.971 35.206 1.764 RESID 90 (V): H 9.062 9.062 8.184 0.878 RESID 91 (V): N 111.939 111.939 121.332 -9.393 RESID 91 (V): HA 4.794 4.794 4.448 0.346 RESID 91 (V): C 174.210 174.210 173.462 0.748 RESID 91 (V): CA 59.026 59.026 60.151 -1.125 RESID 91 (V): CB 35.509 35.509 36.416 -0.907 RESID 91 (V): H 8.121 8.121 8.316 -0.195 RESID 92 (D): N 126.604 126.604 128.141 -1.537 RESID 92 (D): HA 4.994 4.994 5.019 -0.024 RESID 92 (D): CA 53.200 53.200 54.355 -1.155 RESID 92 (D): CB 39.975 39.975 40.887 -0.912 RESID 92 (D): H 7.857 7.857 8.535 -0.678 RESID 93 (P): HA 4.437 4.437 4.231 0.206 RESID 93 (P): C 179.468 179.468 178.789 0.679 RESID 93 (P): CA 66.369 66.369 65.928 0.441 RESID 93 (P): CB 32.372 32.372 32.026 0.346 RESID 94 (E): N 119.397 119.397 116.374 3.023 RESID 94 (E): HA 4.079 4.079 4.036 0.043 RESID 94 (E): C 179.450 179.450 178.425 1.025 RESID 94 (E): CA 59.302 59.302 59.632 -0.330 RESID 94 (E): CB 28.833 28.833 28.529 0.304 RESID 94 (E): H 8.185 8.185 8.572 -0.387 RESID 95 (T): N 120.938 120.938 116.178 4.760 RESID 95 (T): HA 3.761 3.761 4.049 -0.288 RESID 95 (T): C 175.931 175.931 176.635 -0.704 RESID 95 (T): CA 65.877 65.877 66.158 -0.281 RESID 95 (T): CB 67.036 67.036 68.278 -1.242 RESID 95 (T): H 8.387 8.387 7.958 0.429 RESID 96 (D): N 120.544 120.544 121.608 -1.064 RESID 96 (D): HA 4.262 4.262 4.316 -0.054 RESID 96 (D): C 178.452 178.452 177.928 0.524 RESID 96 (D): CA 56.244 56.244 57.908 -1.664 RESID 96 (D): CB 41.033 41.033 40.928 0.105 RESID 96 (D): H 8.462 8.462 8.667 -0.205 RESID 97 (E): N 117.133 117.133 120.467 -3.334 RESID 97 (E): HA 3.894 3.894 4.233 -0.339 RESID 97 (E): C 178.833 178.833 178.971 -0.138 RESID 97 (E): CA 59.252 59.252 58.971 0.281 RESID 97 (E): CB 29.283 29.283 29.726 -0.443 RESID 97 (E): H 7.725 7.725 7.634 0.091 RESID 98 (Q): N 118.645 118.645 119.143 -0.498 RESID 98 (Q): HA 4.017 4.017 4.134 -0.117 RESID 98 (Q): C 178.799 178.799 178.775 0.024 RESID 98 (Q): CA 58.287 58.287 58.609 -0.322 RESID 98 (Q): CB 27.844 27.844 28.904 -1.060 RESID 98 (Q): H 7.770 7.770 7.487 0.283 RESID 99 (L): N 119.110 119.110 119.409 -0.299 RESID 99 (L): HA 3.957 3.957 4.015 -0.058 RESID 99 (L): C 179.667 179.667 178.964 0.703 RESID 99 (L): CA 57.792 57.792 57.520 0.272 RESID 99 (L): CB 39.926 39.926 41.663 -1.737 RESID 99 (L): H 8.608 8.608 8.492 0.116 RESID 100 (Q): N 118.449 118.449 117.882 0.567 RESID 100 (Q): HA 4.035 4.035 3.978 0.057 RESID 100 (Q): C 179.787 179.787 178.053 1.734 RESID 100 (Q): CA 58.304 58.304 58.962 -0.658 RESID 100 (Q): CB 27.761 27.761 28.120 -0.359 RESID 100 (Q): H 8.234 8.234 8.599 -0.365 RESID 101 (K): N 120.180 120.180 118.358 1.822 RESID 101 (K): HA 3.977 3.977 4.161 -0.184 RESID 101 (K): C 178.543 178.543 177.222 1.321 RESID 101 (K): CA 58.785 58.785 57.758 1.028 RESID 101 (K): CB 31.883 31.883 31.845 0.038 RESID 101 (K): H 7.828 7.828 7.630 0.198 RESID 102 (L): N 117.630 117.630 118.254 -0.624 RESID 102 (L): HA 4.200 4.200 4.453 -0.253 RESID 102 (L): C 177.569 177.569 178.268 -0.699 RESID 102 (L): CA 55.217 55.217 55.291 -0.074 RESID 102 (L): CB 43.026 43.026 42.760 0.266 RESID 102 (L): H 7.566 7.566 7.325 0.241 RESID 103 (G): N 108.792 108.792 106.669 2.123 RESID 103 (G): C 174.645 174.645 174.782 -0.137 RESID 103 (G): CA 45.653 45.653 46.163 -0.510 RESID 103 (G): H 7.876 7.876 8.327 -0.451 RESID 104 (V): N 120.385 120.385 119.788 0.597 RESID 104 (V): HA 3.886 3.886 4.048 -0.162 RESID 104 (V): C 175.370 175.370 175.097 0.273 RESID 104 (V): CA 61.915 61.915 61.767 0.148 RESID 104 (V): CB 32.873 32.873 30.981 1.892 RESID 104 (V): H 7.764 7.764 7.895 -0.131 RESID 105 (Q): N 124.948 124.948 121.035 3.913 RESID 105 (Q): HA 4.176 4.176 3.877 0.299 RESID 105 (Q): CA 55.699 55.699 57.568 -1.869 RESID 105 (Q): CB 28.826 28.826 26.908 1.918 RESID 105 (Q): H 8.291 8.291 7.902 0.389 RESID 106 (V): HA 3.509 3.509 3.766 -0.257 RESID 106 (V): CA 64.391 64.391 63.541 0.850 RESID 106 (V): CB 30.336 30.336 31.547 -1.211 RESID 106 (V): H 8.579 8.579 8.335 0.244 RESID 108 (E): HA 3.638 3.638 4.383 -0.745 RESID 108 (E): CA 59.799 59.799 57.375 2.424 RESID 108 (E): CB 29.305 29.305 31.153 -1.848 RESID 108 (E): H 8.603 8.603 7.591 1.012 RESID 110 (L): HA 4.090 4.090 4.140 -0.050 RESID 110 (L): C 177.927 177.927 178.772 -0.845 RESID 110 (L): CA 56.263 56.263 57.134 -0.871 RESID 110 (L): CB 41.992 41.992 42.136 -0.144 RESID 111 (L): N 116.789 116.789 118.015 -1.226 RESID 111 (L): HA 4.130 4.130 4.112 0.018 RESID 111 (L): C 177.641 177.641 177.559 0.082 RESID 111 (L): CA 55.736 55.736 57.288 -1.552 RESID 111 (L): CB 41.020 41.020 41.964 -0.944 RESID 111 (L): H 7.857 7.857 8.292 -0.435 RESID 112 (R): N 119.089 119.089 118.655 0.434 RESID 112 (R): HA 4.211 4.211 4.331 -0.120 RESID 112 (R): C 176.289 176.289 175.619 0.670 RESID 112 (R): CA 55.717 55.717 56.264 -0.547 RESID 112 (R): CB 30.340 30.340 29.947 0.393 RESID 112 (R): H 7.568 7.568 7.518 0.050 RESID 113 (A): N 123.800 123.800 121.047 2.753 RESID 113 (A): HA 4.187 4.187 4.641 -0.454 RESID 113 (A): C 177.826 177.826 175.237 2.589 RESID 113 (A): CA 52.678 52.678 51.411 1.267 RESID 113 (A): CB 18.661 18.661 20.122 -1.461 RESID 113 (A): H 7.999 7.999 8.025 -0.026 RESID 114 (Q): N 118.539 118.539 118.883 -0.344 RESID 114 (Q): HA 4.204 4.204 4.322 -0.118 RESID 114 (Q): C 175.858 175.858 175.146 0.712 RESID 114 (Q): CA 55.594 55.594 55.141 0.454 RESID 114 (Q): CB 28.815 28.815 29.374 -0.559 RESID 114 (Q): H 8.175 8.175 8.171 0.004 RESID 115 (E): N 121.621 121.621 117.807 3.814 RESID 115 (E): HA 4.179 4.179 4.073 0.106 RESID 115 (E): C 175.680 175.680 174.918 0.762 RESID 115 (E): CA 55.746 55.746 56.419 -0.673 RESID 115 (E): CB 30.081 30.081 28.588 1.493 RESID 115 (E): H 8.218 8.218 8.541 -0.323 RESID 116 (A): N 126.459 126.459 123.410 3.049 RESID 116 (A): HA 4.502 4.502 4.154 0.348 RESID 116 (A): CA 50.149 50.149 52.036 -1.887 RESID 116 (A): CB 17.669 17.669 18.299 -0.630 RESID 116 (A): H 8.315 8.315 8.360 -0.045 RESID 117 (P): HA 4.353 4.353 4.699 -0.346 RESID 117 (P): C 177.623 177.623 177.294 0.329 RESID 117 (P): CA 62.951 62.951 62.549 0.402 RESID 117 (P): CB 31.804 31.804 32.581 -0.777 RESID 118 (G): N 109.255 109.255 113.807 -4.552 RESID 118 (G): C 173.915 173.915 174.301 -0.386 RESID 118 (G): CA 45.057 45.057 44.836 0.221 RESID 118 (G): H 8.468 8.468 8.387 0.081 RESID 119 (Q): N 120.016 120.016 124.873 -4.857 RESID 119 (Q): HA 4.264 4.264 4.443 -0.179 RESID 119 (Q): C 174.735 174.735 175.360 -0.625 RESID 119 (Q): CA 55.213 55.213 55.291 -0.078 RESID 119 (Q): CB 29.309 29.309 27.640 1.669 RESID 119 (Q): H 8.132 8.132 8.490 -0.358 N HA C CA CB H RESID 6 (D): -1.464 -0.240 ----- -0.260 -1.253 -0.278 RESID 7 (P): ----- -0.337 0.908 0.472 0.113 ----- RESID 8 (F): 1.153 0.513 1.482 -0.907 1.615 0.319 RESID 9 (T): -1.394 0.348 -1.290 -3.135 0.515 0.127 RESID 10 (M): 2.703 -0.027 ----- -2.904 ----- -0.148 RESID 11 (L): ----- 0.438 ----- -1.998 3.350 ----- RESID 12 (P): ----- 0.092 -2.184 0.414 -1.003 ----- RESID 13 (R): 0.136 -0.181 -1.215 -0.460 0.734 0.060 RESID 14 (L): -0.620 0.390 -0.112 -1.332 0.282 0.006 RESID 15 (C): 1.219 -0.050 -0.320 0.037 1.553 0.624 RESID 16 (C): -1.549 -0.585 -1.308 -0.176 -1.044 0.186 RESID 17 (L): -5.130 0.187 0.469 1.186 0.968 0.052 RESID 18 (E): -3.192 -0.083 -0.918 -0.360 -0.511 -0.460 RESID 19 (K): -2.751 -1.435 0.215 2.725 0.585 -0.386 RESID 20 (G): -4.439 ----- ----- -0.871 ----- -1.823 RESID 21 (P): ----- -0.068 0.670 -0.488 -0.356 ----- RESID 22 (N): 0.041 0.271 0.631 -0.917 0.024 0.386 RESID 23 (G): 1.141 ----- 1.993 -0.091 ----- 0.084 RESID 24 (Y): 6.718 -0.711 0.181 3.029 -0.317 3.321 RESID 25 (G): 4.651 ----- 0.265 1.192 ----- 2.067 RESID 26 (F): -3.057 -0.039 -2.391 0.089 -0.311 0.463 RESID 27 (H): -0.863 1.124 0.621 -0.356 0.200 -0.463 RESID 28 (L): 0.117 -0.068 0.050 -0.304 1.702 0.391 RESID 29 (H): 5.981 0.887 -0.595 1.281 0.612 1.179 RESID 30 (G): 4.689 ----- -1.261 0.751 ----- 0.241 RESID 31 (E): -1.115 0.072 -1.064 -1.260 1.585 0.921 RESID 32 (K): 0.725 -0.245 1.830 1.981 1.562 -0.158 RESID 33 (G): 1.053 ----- -0.878 -0.908 ----- 0.692 RESID 34 (K): 0.100 0.043 -0.483 -2.561 1.654 -0.676 RESID 35 (L): 7.523 -0.367 0.756 0.613 -1.508 0.961 RESID 36 (G): 3.419 ----- -0.667 -0.252 ----- 0.184 RESID 37 (Q): 0.401 0.350 0.202 -1.904 0.433 0.662 RESID 38 (Y): -3.506 -0.064 1.013 -0.967 -0.066 1.011 RESID 39 (I): -0.478 -0.079 -0.476 -2.511 -2.460 0.455 RESID 40 (R): 2.286 -0.127 -0.476 -0.277 -1.375 0.007 RESID 41 (L): -2.605 -0.287 -0.242 0.033 -1.147 -0.421 RESID 42 (V): 2.977 -0.449 0.160 1.618 -0.943 0.471 RESID 43 (E): -0.659 -0.499 ----- 1.676 -3.607 0.247 RESID 44 (P): ----- 0.198 1.522 -1.069 -0.346 ----- RESID 45 (G): 6.164 ----- -0.104 0.973 ----- 1.373 RESID 46 (S): -1.466 -0.277 ----- 1.319 -0.773 0.062 RESID 47 (P): ----- -0.096 2.721 1.233 1.119 ----- RESID 48 (A): -3.425 -0.165 -1.972 -0.244 1.740 0.498 RESID 49 (E): 3.392 -0.394 2.841 0.578 0.739 -0.006 RESID 50 (K): 4.364 -0.232 -0.335 0.816 -0.106 0.820 RESID 51 (A): -2.514 0.136 0.299 -0.672 1.519 0.258 RESID 52 (G): -1.536 ----- 0.664 0.242 ----- 0.119 RESID 53 (L): -1.797 -0.323 -0.318 -0.535 0.815 0.040 RESID 54 (L): -3.607 -0.078 -0.734 -0.076 1.659 -0.735 RESID 55 (A): 0.099 -0.682 2.479 0.941 -0.408 -0.048 RESID 56 (G): 6.703 ----- 0.247 -0.882 ----- 1.906 RESID 57 (D): 0.300 -0.395 -0.981 1.003 -0.001 0.426 RESID 58 (R): 2.887 -0.474 0.104 -0.336 0.708 -0.320 RESID 59 (L): 1.278 -0.633 -1.372 0.876 0.395 0.357 RESID 60 (V): -1.581 0.059 ----- -1.164 0.593 -0.094 RESID 61 (E): -2.782 0.417 1.564 -0.775 0.745 -0.164 RESID 62 (V): -3.149 -0.696 0.683 0.865 -1.335 -0.158 RESID 63 (N): 0.971 -0.110 -0.295 -0.656 -0.318 0.621 RESID 64 (G): -1.505 ----- -0.229 -0.068 ----- 0.486 RESID 65 (E): -2.027 0.084 0.146 -0.890 -0.591 -0.157 RESID 66 (N): 1.160 0.104 0.854 1.823 0.407 0.124 RESID 67 (V): -2.254 -0.063 2.240 -1.318 -0.801 0.263 RESID 68 (E): 3.583 -0.363 1.021 2.345 1.175 0.189 RESID 69 (K): -1.506 0.026 0.383 -1.088 -1.756 0.553 RESID 70 (E): 0.817 -0.210 0.457 1.328 0.643 -0.890 RESID 71 (T): 1.694 -0.354 -1.175 -1.333 1.037 0.379 RESID 72 (H): -2.335 -0.605 -0.777 -0.268 -1.059 -0.190 RESID 73 (Q): -3.760 -0.010 0.933 -0.304 -0.516 0.150 RESID 74 (Q): 1.097 -0.124 0.609 0.290 0.285 -0.056 RESID 75 (V): 1.857 -0.412 -0.715 1.718 -0.146 0.015 RESID 76 (V): 0.833 -0.409 0.174 0.499 0.374 0.506 RESID 77 (S): -1.316 -0.140 0.467 0.529 -0.757 0.136 RESID 78 (R): 0.469 -0.108 1.034 0.814 1.003 -0.090 RESID 79 (I): 1.368 -0.359 0.211 0.544 -0.417 0.408 RESID 80 (R): -0.218 -0.141 -1.273 0.100 -0.120 0.370 RESID 81 (A): -1.455 -0.130 -0.166 -0.032 0.245 -0.131 RESID 82 (A): 1.014 0.041 -0.215 -0.941 -1.711 -0.260 RESID 83 (L): 5.552 0.302 -0.794 -0.918 0.503 0.388 RESID 84 (N): -2.425 -0.357 -0.173 1.052 -2.164 0.432 RESID 85 (A): 3.481 -0.046 -0.014 1.383 -0.174 0.427 RESID 86 (V): -6.490 0.097 -1.979 -0.016 -1.104 0.272 RESID 87 (R): -3.824 0.303 1.018 -0.938 0.307 -1.164 RESID 88 (L): -2.354 0.354 -0.761 -0.967 0.333 0.064 RESID 89 (L): -0.406 0.534 0.995 0.189 -1.846 -0.031 RESID 90 (V): -3.252 0.017 0.628 -0.712 1.764 0.878 RESID 91 (V): -9.393 0.346 0.748 -1.125 -0.907 -0.195 RESID 92 (D): -1.537 -0.024 ----- -1.155 -0.912 -0.678 RESID 93 (P): ----- 0.206 0.679 0.441 0.346 ----- RESID 94 (E): 3.023 0.043 1.025 -0.330 0.304 -0.387 RESID 95 (T): 4.760 -0.288 -0.704 -0.281 -1.242 0.429 RESID 96 (D): -1.064 -0.054 0.524 -1.664 0.105 -0.205 RESID 97 (E): -3.334 -0.339 -0.138 0.281 -0.443 0.091 RESID 98 (Q): -0.498 -0.117 0.024 -0.322 -1.060 0.283 RESID 99 (L): -0.299 -0.058 0.703 0.272 -1.737 0.116 RESID 100 (Q): 0.567 0.057 1.734 -0.658 -0.359 -0.365 RESID 101 (K): 1.822 -0.184 1.321 1.028 0.038 0.198 RESID 102 (L): -0.624 -0.253 -0.699 -0.074 0.266 0.241 RESID 103 (G): 2.123 ----- -0.137 -0.510 ----- -0.451 RESID 104 (V): 0.597 -0.162 0.273 0.148 1.892 -0.131 RESID 105 (Q): 3.913 0.299 ----- -1.869 1.918 0.389 RESID 106 (V): ----- -0.257 ----- 0.850 -1.211 0.244 RESID 108 (E): ----- -0.745 ----- 2.424 -1.848 1.012 RESID 110 (L): ----- -0.050 -0.845 -0.871 -0.144 ----- RESID 111 (L): -1.226 0.018 0.082 -1.552 -0.944 -0.435 RESID 112 (R): 0.434 -0.120 0.670 -0.547 0.393 0.050 RESID 113 (A): 2.753 -0.454 2.589 1.267 -1.461 -0.026 RESID 114 (Q): -0.344 -0.118 0.712 0.454 -0.559 0.004 RESID 115 (E): 3.814 0.106 0.762 -0.673 1.493 -0.323 RESID 116 (A): 3.049 0.348 ----- -1.887 -0.630 -0.045 RESID 117 (P): ----- -0.346 0.329 0.402 -0.777 ----- RESID 118 (G): -4.552 ----- -0.386 0.221 ----- 0.081 RESID 119 (Q): -4.857 -0.179 -0.625 -0.078 1.669 -0.358 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 102 Average Difference: -0.031 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 125 Average Difference: 0.057 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 101 Average Difference: -0.148 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 113 Average Difference: 0.077 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 100 Average Difference: 0.018 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 104 Average Difference: -0.174 +/- 0.621 ppm