For BMRB entry 25663: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 119.647 3.095 RESID 2 (V): HA 5.257 5.257 4.256 1.001 RESID 2 (V): C 174.533 174.533 176.217 -1.684 RESID 2 (V): CA 60.536 60.536 61.807 -1.271 RESID 2 (V): CB 33.278 33.278 32.450 0.828 RESID 2 (V): H 8.486 8.486 8.114 0.372 RESID 3 (Y): N 120.172 120.172 120.969 -0.797 RESID 3 (Y): HA 4.964 4.964 5.183 -0.219 RESID 3 (Y): C 173.399 173.399 173.676 -0.277 RESID 3 (Y): CA 56.073 56.073 56.935 -0.862 RESID 3 (Y): CB 40.278 40.278 40.444 -0.166 RESID 3 (Y): H 8.715 8.715 8.401 0.314 RESID 4 (H): N 121.237 121.237 119.915 1.322 RESID 4 (H): HA 4.929 4.929 5.083 -0.154 RESID 4 (H): C 172.844 172.844 174.567 -1.723 RESID 4 (H): CA 54.154 54.154 55.260 -1.106 RESID 4 (H): CB 30.961 30.961 31.551 -0.590 RESID 4 (H): H 9.414 9.414 8.585 0.829 RESID 5 (R): N 128.770 128.770 121.682 7.088 RESID 5 (R): HA 4.619 4.619 4.707 -0.088 RESID 5 (R): C 172.967 172.967 174.184 -1.217 RESID 5 (R): CA 53.177 53.177 55.144 -1.967 RESID 5 (R): CB 33.832 33.832 33.201 0.631 RESID 5 (R): H 8.805 8.805 8.293 0.512 RESID 6 (E): N 121.037 121.037 121.343 -0.306 RESID 6 (E): HA 4.490 4.490 4.890 -0.400 RESID 6 (E): C 176.264 176.264 175.288 0.976 RESID 6 (E): CA 53.336 53.336 54.765 -1.429 RESID 6 (E): CB 33.133 33.133 32.882 0.251 RESID 6 (E): H 8.232 8.232 8.422 -0.190 RESID 7 (A): N 123.438 123.438 125.045 -1.607 RESID 7 (A): HA 4.215 4.215 4.169 0.046 RESID 7 (A): C 178.419 178.419 177.809 0.610 RESID 7 (A): CA 52.182 52.182 53.316 -1.134 RESID 7 (A): CB 20.128 20.128 19.557 0.571 RESID 7 (A): H 8.756 8.756 8.201 0.555 RESID 8 (R): N 122.559 122.559 122.109 0.450 RESID 8 (R): HA 3.998 3.998 4.194 -0.196 RESID 8 (R): C 177.448 177.448 177.355 0.093 RESID 8 (R): CA 58.660 58.660 57.781 0.879 RESID 8 (R): CB 29.406 29.406 30.374 -0.968 RESID 8 (R): H 8.945 8.945 8.654 0.291 RESID 9 (S): N 107.309 107.309 114.247 -6.938 RESID 9 (S): HA 4.261 4.261 4.557 -0.296 RESID 9 (S): C 174.411 174.411 173.622 0.789 RESID 9 (S): CA 58.081 58.081 57.328 0.753 RESID 9 (S): CB 62.972 62.972 63.153 -0.181 RESID 9 (S): H 7.445 7.445 8.091 -0.646 RESID 10 (G): N 109.574 109.574 108.315 1.259 RESID 10 (G): C 171.580 171.580 172.886 -1.306 RESID 10 (G): CA 44.036 44.036 45.080 -1.044 RESID 10 (G): H 7.379 7.379 7.295 0.084 RESID 11 (K): N 121.683 121.683 118.447 3.236 RESID 11 (K): HA 3.993 3.993 4.327 -0.334 RESID 11 (K): C 175.995 175.995 174.588 1.407 RESID 11 (K): CA 57.374 57.374 56.090 1.284 RESID 11 (K): CB 34.009 34.009 33.978 0.031 RESID 11 (K): H 8.040 8.040 7.869 0.171 RESID 12 (Y): N 122.956 122.956 120.394 2.562 RESID 12 (Y): HA 3.990 3.990 4.674 -0.684 RESID 12 (Y): C 173.905 173.905 175.009 -1.104 RESID 12 (Y): CA 54.397 54.397 57.983 -3.586 RESID 12 (Y): CB 32.105 32.105 37.358 -5.253 RESID 12 (Y): H 9.830 9.830 8.512 1.318 RESID 13 (K): N 114.683 114.683 122.048 -7.365 RESID 13 (K): HA 4.577 4.577 4.667 -0.090 RESID 13 (K): C 176.999 176.999 175.582 1.417 RESID 13 (K): CA 55.014 55.014 55.653 -0.639 RESID 13 (K): CB 35.021 35.021 33.157 1.864 RESID 13 (K): H 8.445 8.445 8.201 0.244 RESID 14 (L): N 123.176 123.176 122.961 0.215 RESID 14 (L): HA 5.122 5.122 4.790 0.332 RESID 14 (L): C 178.304 178.304 176.060 2.244 RESID 14 (L): CA 54.800 54.800 53.902 0.898 RESID 14 (L): CB 43.528 43.528 43.336 0.192 RESID 14 (L): H 9.479 9.479 7.571 1.908 RESID 15 (T): N 116.144 116.144 114.483 1.661 RESID 15 (T): HA 5.485 5.485 4.797 0.688 RESID 15 (T): C 174.697 174.697 174.873 -0.176 RESID 15 (T): CA 61.722 61.722 59.776 1.946 RESID 15 (T): CB 70.914 70.914 71.576 -0.662 RESID 15 (T): H 8.792 8.792 8.376 0.416 RESID 16 (Y): N 120.594 120.594 123.601 -3.007 RESID 16 (Y): HA 2.375 2.375 4.053 -1.678 RESID 16 (Y): C 176.133 176.133 176.854 -0.721 RESID 16 (Y): CA 61.408 61.408 63.194 -1.786 RESID 16 (Y): CB 36.889 36.889 38.154 -1.265 RESID 16 (Y): H 7.402 7.402 8.543 -1.141 RESID 17 (A): N 118.108 118.108 119.655 -1.547 RESID 17 (A): HA 3.509 3.509 3.663 -0.154 RESID 17 (A): C 181.575 181.575 179.449 2.126 RESID 17 (A): CA 54.732 54.732 54.890 -0.158 RESID 17 (A): CB 18.124 18.124 17.926 0.198 RESID 17 (A): H 8.545 8.545 8.270 0.275 RESID 18 (E): N 117.696 117.696 119.225 -1.529 RESID 18 (E): HA 3.879 3.879 4.028 -0.149 RESID 18 (E): C 178.624 178.624 178.486 0.138 RESID 18 (E): CA 58.432 58.432 58.478 -0.046 RESID 18 (E): CB 30.814 30.814 29.282 1.532 RESID 18 (E): H 7.327 7.327 7.536 -0.209 RESID 19 (A): N 124.629 124.629 121.639 2.990 RESID 19 (A): HA 3.871 3.871 3.971 -0.100 RESID 19 (A): C 177.371 177.371 179.698 -2.327 RESID 19 (A): CA 54.955 54.955 55.389 -0.434 RESID 19 (A): CB 19.893 19.893 18.413 1.480 RESID 19 (A): H 8.744 8.744 8.494 0.250 RESID 20 (K): N 117.842 117.842 117.122 0.720 RESID 20 (K): HA 3.435 3.435 3.956 -0.521 RESID 20 (K): C 178.017 178.017 177.394 0.623 RESID 20 (K): CA 60.086 60.086 58.329 1.757 RESID 20 (K): CB 33.186 33.186 32.031 1.155 RESID 20 (K): H 8.188 8.188 7.650 0.538 RESID 21 (A): N 117.564 117.564 120.618 -3.054 RESID 21 (A): HA 4.040 4.040 4.147 -0.107 RESID 21 (A): C 180.598 180.598 178.938 1.660 RESID 21 (A): CA 54.991 54.991 54.561 0.430 RESID 21 (A): CB 18.071 18.071 18.620 -0.549 RESID 21 (A): H 7.382 7.382 7.343 0.039 RESID 22 (V): N 120.351 120.351 116.603 3.748 RESID 22 (V): HA 3.883 3.883 3.754 0.129 RESID 22 (V): C 177.921 177.921 176.059 1.862 RESID 22 (V): CA 66.242 66.242 64.364 1.878 RESID 22 (V): CB 31.136 31.136 32.130 -0.994 RESID 22 (V): H 8.203 8.203 7.603 0.600 RESID 23 (C): N 116.368 116.368 116.263 0.105 RESID 23 (C): HA 4.352 4.352 4.578 -0.226 RESID 23 (C): C 178.687 178.687 173.412 5.275 RESID 23 (C): CA 55.224 55.224 58.681 -3.457 RESID 23 (C): CB 33.542 33.542 29.766 3.776 RESID 23 (C): H 7.788 7.788 7.648 0.140 RESID 24 (E): N 120.341 120.341 118.508 1.833 RESID 24 (E): HA 4.259 4.259 3.893 0.366 RESID 24 (E): C 180.516 180.516 177.932 2.584 RESID 24 (E): CA 58.412 58.412 58.481 -0.069 RESID 24 (E): CB 28.855 28.855 29.391 -0.536 RESID 24 (E): H 8.196 8.196 8.755 -0.559 RESID 25 (F): N 124.937 124.937 120.606 4.331 RESID 25 (F): HA 4.267 4.267 4.210 0.057 RESID 25 (F): C 177.593 177.593 176.146 1.447 RESID 25 (F): CA 60.845 60.845 60.468 0.377 RESID 25 (F): CB 39.035 39.035 39.217 -0.182 RESID 25 (F): H 8.946 8.946 8.386 0.560 RESID 26 (E): N 114.486 114.486 118.519 -4.033 RESID 26 (E): HA 4.090 4.090 4.193 -0.103 RESID 26 (E): C 175.712 175.712 177.184 -1.472 RESID 26 (E): CA 56.249 56.249 56.069 0.180 RESID 26 (E): CB 29.418 29.418 28.794 0.624 RESID 26 (E): H 7.359 7.359 8.333 -0.974 RESID 27 (G): N 106.503 106.503 108.204 -1.701 RESID 27 (G): C 174.107 174.107 174.663 -0.556 RESID 27 (G): CA 45.426 45.426 44.639 0.787 RESID 27 (G): H 7.695 7.695 7.697 -0.002 RESID 28 (G): N 109.515 109.515 105.322 4.193 RESID 28 (G): C 172.079 172.079 173.000 -0.921 RESID 28 (G): CA 43.788 43.788 44.340 -0.553 RESID 28 (G): H 7.745 7.745 7.772 -0.027 RESID 29 (H): N 116.220 116.220 116.592 -0.372 RESID 29 (H): HA 4.865 4.865 4.814 0.051 RESID 29 (H): C 174.118 174.118 174.390 -0.272 RESID 29 (H): CA 54.169 54.169 55.667 -1.498 RESID 29 (H): CB 33.436 33.436 33.291 0.145 RESID 29 (H): H 8.412 8.412 8.494 -0.082 RESID 30 (L): N 124.046 124.046 124.636 -0.590 RESID 30 (L): HA 4.912 4.912 4.391 0.521 RESID 30 (L): C 178.158 178.158 177.401 0.757 RESID 30 (L): CA 56.817 56.817 54.892 1.925 RESID 30 (L): CB 42.534 42.534 41.866 0.668 RESID 30 (L): H 9.399 9.399 8.694 0.705 RESID 31 (A): N 126.730 126.730 124.982 1.748 RESID 31 (A): HA 4.403 4.403 4.478 -0.075 RESID 31 (A): C 176.879 176.879 177.757 -0.878 RESID 31 (A): CA 52.006 52.006 52.141 -0.135 RESID 31 (A): CB 19.593 19.593 19.670 -0.077 RESID 31 (A): H 9.331 9.331 8.156 1.175 RESID 32 (T): N 111.206 111.206 114.018 -2.812 RESID 32 (T): HA 4.528 4.528 4.717 -0.189 RESID 32 (T): C 174.899 174.899 174.649 0.250 RESID 32 (T): CA 59.818 59.818 59.443 0.375 RESID 32 (T): CB 70.949 70.949 71.796 -0.847 RESID 32 (T): H 8.511 8.511 7.550 0.961 RESID 33 (Y): N 121.971 121.971 122.941 -0.970 RESID 33 (Y): HA 3.745 3.745 4.011 -0.266 RESID 33 (Y): C 176.176 176.176 176.987 -0.811 RESID 33 (Y): CA 62.320 62.320 63.144 -0.824 RESID 33 (Y): CB 38.737 38.737 38.629 0.108 RESID 33 (Y): H 8.623 8.623 8.923 -0.300 RESID 34 (K): N 116.509 116.509 118.272 -1.763 RESID 34 (K): HA 3.905 3.905 3.819 0.086 RESID 34 (K): C 180.207 180.207 179.206 1.001 RESID 34 (K): CA 59.854 59.854 59.833 0.021 RESID 34 (K): CB 32.743 32.743 31.970 0.773 RESID 34 (K): H 8.284 8.284 8.300 -0.016 RESID 35 (Q): N 119.270 119.270 118.330 0.940 RESID 35 (Q): HA 3.822 3.822 3.945 -0.123 RESID 35 (Q): C 179.050 179.050 178.691 0.359 RESID 35 (Q): CA 58.402 58.402 58.391 0.011 RESID 35 (Q): CB 26.715 26.715 28.668 -1.952 RESID 35 (Q): H 7.747 7.747 7.485 0.262 RESID 36 (L): N 122.992 122.992 120.516 2.476 RESID 36 (L): HA 3.891 3.891 3.732 0.159 RESID 36 (L): C 177.812 177.812 178.544 -0.732 RESID 36 (L): CA 58.166 58.166 57.667 0.499 RESID 36 (L): CB 41.981 41.981 41.695 0.286 RESID 36 (L): H 8.473 8.473 8.458 0.015 RESID 37 (E): N 120.512 120.512 119.334 1.178 RESID 37 (E): HA 4.244 4.244 3.582 0.662 RESID 37 (E): C 177.984 177.984 178.429 -0.445 RESID 37 (E): CA 58.018 58.018 59.464 -1.446 RESID 37 (E): CB 28.236 28.236 29.362 -1.126 RESID 37 (E): H 8.526 8.526 8.350 0.176 RESID 38 (A): N 121.256 121.256 119.871 1.385 RESID 38 (A): HA 3.995 3.995 4.023 -0.028 RESID 38 (A): C 180.513 180.513 179.068 1.445 RESID 38 (A): CA 54.968 54.968 54.596 0.372 RESID 38 (A): CB 17.792 17.792 18.197 -0.405 RESID 38 (A): H 7.806 7.806 7.450 0.356 RESID 39 (A): N 120.185 120.185 119.404 0.781 RESID 39 (A): HA 4.164 4.164 4.168 -0.004 RESID 39 (A): C 180.063 180.063 180.042 0.021 RESID 39 (A): CA 54.064 54.064 54.168 -0.104 RESID 39 (A): CB 17.883 17.883 18.289 -0.406 RESID 39 (A): H 7.495 7.495 7.465 0.030 RESID 40 (R): N 124.604 124.604 119.181 5.423 RESID 40 (R): HA 4.658 4.658 4.368 0.290 RESID 40 (R): C 180.610 180.610 179.075 1.535 RESID 40 (R): CA 58.559 58.559 58.289 0.270 RESID 40 (R): CB 30.707 30.707 29.507 1.200 RESID 40 (R): H 8.789 8.789 7.715 1.074 RESID 41 (K): N 117.810 117.810 119.242 -1.432 RESID 41 (K): HA 3.925 3.925 4.203 -0.278 RESID 41 (K): C 178.134 178.134 177.602 0.532 RESID 41 (K): CA 59.409 59.409 58.486 0.923 RESID 41 (K): CB 32.786 32.786 32.109 0.677 RESID 41 (K): H 8.267 8.267 7.567 0.700 RESID 42 (I): N 110.889 110.889 117.508 -6.619 RESID 42 (I): HA 4.581 4.581 4.248 0.333 RESID 42 (I): C 176.527 176.527 176.263 0.264 RESID 42 (I): CA 60.751 60.751 60.836 -0.085 RESID 42 (I): CB 37.739 37.739 38.235 -0.496 RESID 42 (I): H 7.263 7.263 7.851 -0.588 RESID 43 (G): N 108.366 108.366 108.383 -0.017 RESID 43 (G): C 173.880 173.880 174.446 -0.566 RESID 43 (G): CA 45.585 45.585 45.122 0.463 RESID 43 (G): H 7.816 7.816 7.698 0.118 RESID 44 (F): N 125.650 125.650 122.379 3.271 RESID 44 (F): HA 4.510 4.510 4.444 0.066 RESID 44 (F): C 171.183 171.183 174.056 -2.873 RESID 44 (F): CA 59.012 59.012 58.884 0.128 RESID 44 (F): CB 39.986 39.986 40.057 -0.071 RESID 44 (F): H 8.003 8.003 7.521 0.482 RESID 45 (H): N 126.999 126.999 126.995 0.004 RESID 45 (H): HA 4.728 4.728 4.697 0.031 RESID 45 (H): C 175.134 175.134 173.464 1.670 RESID 45 (H): CA 55.539 55.539 55.249 0.290 RESID 45 (H): CB 34.586 34.586 32.008 2.578 RESID 45 (H): H 7.326 7.326 8.163 -0.837 RESID 46 (V): N 126.425 126.425 123.311 3.114 RESID 46 (V): HA 3.665 3.665 4.073 -0.408 RESID 46 (V): CA 61.647 61.647 60.931 0.716 RESID 46 (V): CB 35.141 35.141 33.536 1.605 RESID 46 (V): H 8.147 8.147 7.654 0.493 RESID 47 (C): N 127.308 127.308 128.601 -1.293 RESID 47 (C): HA 4.470 4.470 4.600 -0.130 RESID 47 (C): C 172.533 172.533 174.307 -1.774 RESID 47 (C): CA 55.259 55.259 58.866 -3.607 RESID 47 (C): CB 44.867 44.867 24.753 20.114 RESID 47 (C): H 8.675 8.675 8.551 0.124 RESID 48 (A): N 120.376 120.376 128.328 -7.952 RESID 48 (A): HA 4.278 4.278 4.492 -0.214 RESID 48 (A): C 173.936 173.936 174.774 -0.838 RESID 48 (A): CA 51.286 51.286 52.236 -0.950 RESID 48 (A): CB 19.831 19.831 21.867 -2.036 RESID 48 (A): H 6.500 6.500 7.932 -1.432 RESID 49 (A): N 130.715 130.715 124.634 6.081 RESID 49 (A): HA 3.834 3.834 5.506 -1.672 RESID 49 (A): C 176.061 176.061 176.958 -0.897 RESID 49 (A): CA 53.466 53.466 50.647 2.819 RESID 49 (A): CB 18.332 18.332 20.533 -2.201 RESID 49 (A): H 8.424 8.424 8.583 -0.159 RESID 50 (G): N 107.085 107.085 110.527 -3.442 RESID 50 (G): C 170.793 170.793 172.692 -1.899 RESID 50 (G): CA 43.792 43.792 44.681 -0.888 RESID 50 (G): H 8.746 8.746 7.961 0.785 RESID 51 (W): N 121.565 121.565 123.077 -1.512 RESID 51 (W): HA 4.960 4.960 4.743 0.217 RESID 51 (W): C 174.095 174.095 175.863 -1.768 RESID 51 (W): CA 58.852 58.852 58.763 0.089 RESID 51 (W): CB 32.034 32.034 30.869 1.165 RESID 51 (W): H 8.596 8.596 8.103 0.493 RESID 52 (M): N 118.713 118.713 116.801 1.912 RESID 52 (M): HA 4.945 4.945 5.024 -0.079 RESID 52 (M): C 174.575 174.575 175.245 -0.670 RESID 52 (M): CA 54.277 54.277 54.179 0.098 RESID 52 (M): CB 39.146 39.146 37.947 1.199 RESID 52 (M): H 9.116 9.116 8.933 0.183 RESID 53 (A): N 120.116 120.116 121.052 -0.936 RESID 53 (A): HA 4.186 4.186 4.310 -0.124 RESID 53 (A): C 178.250 178.250 178.338 -0.088 RESID 53 (A): CA 53.791 53.791 53.764 0.027 RESID 53 (A): CB 19.462 19.462 19.081 0.381 RESID 53 (A): H 8.517 8.517 8.802 -0.285 RESID 54 (K): N 112.641 112.641 120.496 -7.855 RESID 54 (K): HA 3.857 3.857 3.879 -0.022 RESID 54 (K): C 175.913 175.913 176.566 -0.653 RESID 54 (K): CA 57.608 57.608 57.213 0.395 RESID 54 (K): CB 29.796 29.796 30.136 -0.340 RESID 54 (K): H 8.866 8.866 9.049 -0.183 RESID 55 (G): N 104.227 104.227 104.345 -0.118 RESID 55 (G): C 173.820 173.820 174.058 -0.238 RESID 55 (G): CA 45.933 45.933 45.421 0.512 RESID 55 (G): H 8.239 8.239 7.885 0.354 RESID 56 (R): N 122.045 122.045 119.708 2.337 RESID 56 (R): HA 4.771 4.771 4.275 0.496 RESID 56 (R): C 173.828 173.828 174.533 -0.705 RESID 56 (R): CA 55.010 55.010 57.180 -2.170 RESID 56 (R): CB 31.939 31.939 31.736 0.203 RESID 56 (R): H 6.825 6.825 7.784 -0.959 RESID 57 (V): N 122.581 122.581 121.881 0.700 RESID 57 (V): HA 4.632 4.632 4.982 -0.350 RESID 57 (V): C 173.775 173.775 173.959 -0.184 RESID 57 (V): CA 59.946 59.946 60.012 -0.066 RESID 57 (V): CB 35.191 35.191 35.749 -0.558 RESID 57 (V): H 7.084 7.084 8.160 -1.076 RESID 58 (G): N 112.994 112.994 113.307 -0.313 RESID 58 (G): C 171.431 171.431 171.912 -0.481 RESID 58 (G): CA 46.285 46.285 45.593 0.692 RESID 58 (G): H 8.112 8.112 7.674 0.438 RESID 59 (Y): N 111.540 111.540 115.897 -4.357 RESID 59 (Y): HA 4.337 4.337 5.409 -1.072 RESID 59 (Y): CA 55.972 55.972 53.747 2.225 RESID 59 (Y): CB 34.363 34.363 38.174 -3.811 RESID 59 (Y): H 7.796 7.796 8.238 -0.442 RESID 60 (P): HA 4.497 4.497 4.380 0.117 RESID 60 (P): CA 62.231 62.231 63.220 -0.989 RESID 60 (P): CB 33.314 33.314 32.444 0.869 RESID 61 (I): HA 4.444 4.444 4.479 -0.035 RESID 61 (I): CA 56.601 56.601 59.754 -3.152 RESID 61 (I): CB 38.417 38.417 41.916 -3.499 RESID 62 (V): HA 3.935 3.935 3.822 0.113 RESID 62 (V): CA 64.377 64.377 66.016 -1.639 RESID 62 (V): CB 34.087 34.087 31.674 2.413 RESID 62 (V): H 11.229 11.229 9.210 2.019 RESID 63 (K): N 122.578 122.578 114.188 8.390 RESID 63 (K): HA 4.753 4.753 4.513 0.240 RESID 63 (K): CA 52.473 52.473 56.803 -4.330 RESID 63 (K): CB 32.983 32.983 32.366 0.617 RESID 63 (K): H 7.501 7.501 7.906 -0.405 RESID 64 (P): HA 4.362 4.362 4.373 -0.011 RESID 64 (P): CA 63.124 63.124 63.869 -0.745 RESID 64 (P): CB 32.121 32.121 31.878 0.243 RESID 65 (G): CA 45.512 45.512 45.265 0.247 RESID 65 (G): H 8.377 8.377 8.232 0.145 RESID 66 (P): HA 4.010 4.010 4.328 -0.318 RESID 66 (P): C 177.072 177.072 177.686 -0.614 RESID 66 (P): CA 64.765 64.765 64.458 0.307 RESID 66 (P): CB 32.121 32.121 32.272 -0.151 RESID 67 (N): N 114.419 114.419 117.141 -2.722 RESID 67 (N): HA 4.995 4.995 4.591 0.404 RESID 67 (N): C 173.872 173.872 175.521 -1.649 RESID 67 (N): CA 52.349 52.349 54.321 -1.972 RESID 67 (N): CB 38.955 38.955 38.715 0.240 RESID 67 (N): H 8.330 8.330 8.451 -0.121 RESID 68 (C): N 118.995 118.995 118.589 0.406 RESID 68 (C): HA 5.034 5.034 4.485 0.549 RESID 68 (C): CA 54.247 54.247 58.468 -4.221 RESID 68 (C): CB 44.260 44.260 26.897 17.363 RESID 68 (C): H 7.327 7.327 7.962 -0.635 RESID 70 (F): HA 4.305 4.305 4.631 -0.326 RESID 70 (F): CA 58.889 58.889 57.322 1.567 RESID 70 (F): CB 36.557 36.557 40.264 -3.707 RESID 71 (G): N 105.368 105.368 115.656 -10.288 RESID 71 (G): CA 46.043 46.043 44.877 1.166 RESID 71 (G): H 7.339 7.339 8.385 -1.046 RESID 72 (K): N 120.404 120.404 119.161 1.243 RESID 72 (K): HA 4.264 4.264 4.048 0.216 RESID 72 (K): C 175.440 175.440 174.551 0.889 RESID 72 (K): CA 56.413 56.413 57.607 -1.194 RESID 72 (K): CB 33.686 33.686 32.801 0.885 RESID 72 (K): H 6.946 6.946 8.409 -1.463 RESID 73 (T): N 110.334 110.334 111.472 -1.138 RESID 73 (T): HA 4.233 4.233 4.620 -0.387 RESID 73 (T): C 173.774 173.774 173.776 -0.002 RESID 73 (T): CA 60.879 60.879 60.766 0.113 RESID 73 (T): CB 70.841 70.841 71.251 -0.410 RESID 73 (T): H 7.911 7.911 8.180 -0.269 RESID 74 (G): N 109.589 109.589 110.357 -0.768 RESID 74 (G): C 172.715 172.715 174.383 -1.668 RESID 74 (G): CA 43.404 43.404 44.604 -1.200 RESID 74 (G): H 7.904 7.904 7.923 -0.019 RESID 75 (I): N 120.787 120.787 120.720 0.067 RESID 75 (I): HA 4.221 4.221 3.663 0.558 RESID 75 (I): C 176.249 176.249 175.695 0.554 RESID 75 (I): CA 59.422 59.422 62.554 -3.132 RESID 75 (I): CB 36.008 36.008 38.618 -2.610 RESID 75 (I): H 8.265 8.265 8.093 0.172 RESID 76 (I): N 134.542 134.542 120.739 13.803 RESID 76 (I): HA 3.587 3.587 4.120 -0.533 RESID 76 (I): C 173.769 173.769 174.071 -0.302 RESID 76 (I): CA 59.599 59.599 59.689 -0.090 RESID 76 (I): CB 33.139 33.139 37.416 -4.277 RESID 76 (I): H 8.660 8.660 7.600 1.060 RESID 77 (D): N 126.213 126.213 119.661 6.552 RESID 77 (D): HA 4.790 4.790 4.475 0.315 RESID 77 (D): C 176.390 176.390 175.774 0.616 RESID 77 (D): CA 52.927 52.927 54.068 -1.141 RESID 77 (D): CB 44.224 44.224 40.933 3.291 RESID 77 (D): H 7.925 7.925 7.945 -0.020 RESID 78 (Y): N 126.424 126.424 120.320 6.104 RESID 78 (Y): HA 4.780 4.780 4.534 0.246 RESID 78 (Y): C 177.025 177.025 176.532 0.493 RESID 78 (Y): CA 54.257 54.257 57.670 -3.413 RESID 78 (Y): CB 36.513 36.513 38.824 -2.311 RESID 78 (Y): H 9.313 9.313 8.598 0.715 RESID 79 (G): N 110.776 110.776 108.866 1.910 RESID 79 (G): C 172.389 172.389 174.382 -1.993 RESID 79 (G): CA 44.317 44.317 44.820 -0.503 RESID 79 (G): H 8.880 8.880 8.019 0.861 RESID 80 (I): N 117.437 117.437 117.722 -0.285 RESID 80 (I): HA 3.897 3.897 3.634 0.263 RESID 80 (I): C 177.495 177.495 175.515 1.980 RESID 80 (I): CA 61.293 61.293 62.364 -1.071 RESID 80 (I): CB 36.412 36.412 37.019 -0.607 RESID 80 (I): H 8.189 8.189 8.368 -0.179 RESID 81 (R): N 128.585 128.585 126.230 2.355 RESID 81 (R): HA 4.367 4.367 4.574 -0.207 RESID 81 (R): CA 52.745 52.745 54.810 -2.065 RESID 81 (R): CB 27.133 27.133 31.750 -4.617 RESID 81 (R): H 8.367 8.367 8.342 0.025 RESID 82 (L): HA 4.145 4.145 4.330 -0.185 RESID 82 (L): C 177.546 177.546 177.519 0.027 RESID 82 (L): CA 56.857 56.857 55.735 1.122 RESID 82 (L): CB 42.266 42.266 41.577 0.689 RESID 82 (L): H 8.226 8.226 8.594 -0.368 RESID 83 (N): N 115.779 115.779 117.997 -2.218 RESID 83 (N): HA 4.913 4.913 4.750 0.163 RESID 83 (N): C 175.764 175.764 176.884 -1.120 RESID 83 (N): CA 51.627 51.627 53.137 -1.510 RESID 83 (N): CB 37.505 37.505 37.096 0.409 RESID 83 (N): H 8.628 8.628 8.516 0.112 RESID 84 (R): N 121.554 121.554 118.516 3.038 RESID 84 (R): HA 4.637 4.637 3.424 1.213 RESID 84 (R): C 177.197 177.197 176.633 0.564 RESID 84 (R): CA 56.695 56.695 58.349 -1.654 RESID 84 (R): CB 29.361 29.361 29.358 0.003 RESID 84 (R): H 8.593 8.593 8.003 0.590 RESID 85 (S): N 116.623 116.623 112.375 4.248 RESID 85 (S): HA 4.628 4.628 4.569 0.059 RESID 85 (S): C 174.403 174.403 174.559 -0.156 RESID 85 (S): CA 58.827 58.827 58.375 0.452 RESID 85 (S): CB 62.996 62.996 63.883 -0.887 RESID 85 (S): H 8.567 8.567 8.060 0.507 RESID 86 (E): N 121.171 121.171 122.007 -0.836 RESID 86 (E): HA 3.864 3.864 4.458 -0.594 RESID 86 (E): C 174.422 174.422 175.673 -1.251 RESID 86 (E): CA 57.520 57.520 56.806 0.714 RESID 86 (E): CB 31.292 31.292 30.766 0.526 RESID 86 (E): H 7.219 7.219 8.297 -1.078 RESID 87 (R): N 118.124 118.124 120.770 -2.646 RESID 87 (R): HA 4.687 4.687 4.547 0.140 RESID 87 (R): C 173.408 173.408 175.603 -2.195 RESID 87 (R): CA 54.387 54.387 56.776 -2.389 RESID 87 (R): CB 31.544 31.544 31.212 0.332 RESID 87 (R): H 7.263 7.263 8.700 -1.437 RESID 88 (W): N 121.383 121.383 123.382 -1.999 RESID 88 (W): HA 4.899 4.899 4.832 0.067 RESID 88 (W): CA 54.508 54.508 57.077 -2.569 RESID 88 (W): CB 33.610 33.610 31.985 1.625 RESID 88 (W): H 8.811 8.811 8.587 0.224 RESID 89 (D): N 119.285 119.285 119.517 -0.232 RESID 89 (D): HA 5.602 5.602 4.804 0.798 RESID 89 (D): C 173.648 173.648 175.202 -1.554 RESID 89 (D): CA 54.558 54.558 53.929 0.628 RESID 89 (D): CB 40.438 40.438 42.478 -2.040 RESID 89 (D): H 8.552 8.552 8.481 0.071 RESID 90 (A): N 121.014 121.014 118.426 2.588 RESID 90 (A): HA 5.095 5.095 4.815 0.280 RESID 90 (A): C 175.076 175.076 174.849 0.227 RESID 90 (A): CA 52.089 52.089 51.741 0.348 RESID 90 (A): CB 23.118 23.118 21.827 1.291 RESID 90 (A): H 8.449 8.449 7.786 0.663 RESID 91 (Y): N 118.243 118.243 118.597 -0.354 RESID 91 (Y): HA 5.072 5.072 4.990 0.082 RESID 91 (Y): C 174.671 174.671 175.265 -0.594 RESID 91 (Y): CA 58.787 58.787 57.731 1.056 RESID 91 (Y): CB 40.686 40.686 42.178 -1.492 RESID 91 (Y): H 8.421 8.421 7.894 0.527 RESID 92 (C): N 119.931 119.931 118.661 1.270 RESID 92 (C): HA 5.263 5.263 5.114 0.149 RESID 92 (C): C 172.698 172.698 172.451 0.247 RESID 92 (C): CA 50.601 50.601 57.992 -7.391 RESID 92 (C): CB 37.818 37.818 31.890 5.928 RESID 92 (C): H 8.459 8.459 8.855 -0.396 RESID 93 (Y): N 120.805 120.805 119.657 1.148 RESID 93 (Y): HA 4.903 4.903 4.693 0.210 RESID 93 (Y): C 173.902 173.902 172.851 1.051 RESID 93 (Y): CA 57.096 57.096 58.563 -1.467 RESID 93 (Y): CB 41.665 41.665 42.265 -0.600 RESID 93 (Y): H 9.410 9.410 8.655 0.755 RESID 94 (N): N 124.511 124.511 121.984 2.527 RESID 94 (N): HA 4.774 4.774 5.058 -0.284 RESID 94 (N): CA 49.599 49.599 51.557 -1.958 RESID 94 (N): CB 41.642 41.642 41.590 0.052 RESID 94 (N): H 7.832 7.832 8.026 -0.194 RESID 95 (P): HA 4.141 4.141 4.501 -0.360 RESID 95 (P): C 176.345 176.345 176.499 -0.154 RESID 95 (P): CA 63.800 63.800 63.750 0.050 RESID 95 (P): CB 32.046 32.046 32.017 0.029 RESID 96 (H): N 116.009 116.009 116.455 -0.446 RESID 96 (H): HA 4.623 4.623 4.334 0.289 RESID 96 (H): C 173.999 173.999 174.338 -0.339 RESID 96 (H): CA 55.046 55.046 56.147 -1.101 RESID 96 (H): CB 28.821 28.821 29.164 -0.343 RESID 96 (H): H 8.354 8.354 8.413 -0.059 RESID 97 (A): N 123.775 123.775 121.373 2.402 RESID 97 (A): HA 4.269 4.269 4.287 -0.018 RESID 97 (A): C 176.350 176.350 175.542 0.808 RESID 97 (A): CA 51.796 51.796 51.602 0.194 RESID 97 (A): CB 19.648 19.648 21.046 -1.398 RESID 97 (A): H 7.387 7.387 6.529 0.858 N HA C CA CB H RESID 3 (Y): -0.797 -0.219 -0.277 -0.862 -0.166 0.314 RESID 4 (H): 1.322 -0.154 -1.723 -1.106 -0.590 0.829 RESID 5 (R): 7.088 -0.088 -1.217 -1.967 0.631 0.512 RESID 6 (E): -0.306 -0.400 0.976 -1.429 0.251 -0.190 RESID 7 (A): -1.607 0.046 0.610 -1.134 0.571 0.555 RESID 8 (R): 0.450 -0.196 0.093 0.879 -0.968 0.291 RESID 9 (S): -6.938 -0.296 0.789 0.753 -0.181 -0.646 RESID 10 (G): 1.259 ----- -1.306 -1.044 ----- 0.084 RESID 11 (K): 3.236 -0.334 1.407 1.284 0.031 0.171 RESID 12 (Y): 2.562 -0.684 -1.104 -3.586 -5.253 1.318 RESID 13 (K): -7.365 -0.090 1.417 -0.639 1.864 0.244 RESID 14 (L): 0.215 0.332 2.244 0.898 0.192 1.908 RESID 15 (T): 1.661 0.688 -0.176 1.946 -0.662 0.416 RESID 16 (Y): -3.007 -1.678 -0.721 -1.786 -1.265 -1.141 RESID 17 (A): -1.547 -0.154 2.126 -0.158 0.198 0.275 RESID 18 (E): -1.529 -0.149 0.138 -0.046 1.532 -0.209 RESID 19 (A): 2.990 -0.100 -2.327 -0.434 1.480 0.250 RESID 20 (K): 0.720 -0.521 0.623 1.757 1.155 0.538 RESID 21 (A): -3.054 -0.107 1.660 0.430 -0.549 0.039 RESID 22 (V): 3.748 0.129 1.862 1.878 -0.994 0.600 RESID 23 (C): 0.105 -0.226 5.275 -3.457 3.776 0.140 RESID 24 (E): 1.833 0.366 2.584 -0.069 -0.536 -0.559 RESID 25 (F): 4.331 0.057 1.447 0.377 -0.182 0.560 RESID 26 (E): -4.033 -0.103 -1.472 0.180 0.624 -0.974 RESID 27 (G): -1.701 ----- -0.556 0.787 ----- -0.002 RESID 28 (G): 4.193 ----- -0.921 -0.553 ----- -0.027 RESID 29 (H): -0.372 0.051 -0.272 -1.498 0.145 -0.082 RESID 30 (L): -0.590 0.521 0.757 1.925 0.668 0.705 RESID 31 (A): 1.748 -0.075 -0.878 -0.135 -0.077 1.175 RESID 32 (T): -2.812 -0.189 0.250 0.375 -0.847 0.961 RESID 33 (Y): -0.970 -0.266 -0.811 -0.824 0.108 -0.300 RESID 34 (K): -1.763 0.086 1.001 0.021 0.773 -0.016 RESID 35 (Q): 0.940 -0.123 0.359 0.011 -1.952 0.262 RESID 36 (L): 2.476 0.159 -0.732 0.499 0.286 0.015 RESID 37 (E): 1.178 0.662 -0.445 -1.446 -1.126 0.176 RESID 38 (A): 1.385 -0.028 1.445 0.372 -0.405 0.356 RESID 39 (A): 0.781 -0.004 0.021 -0.104 -0.406 0.030 RESID 40 (R): 5.423 0.290 1.535 0.270 1.200 1.074 RESID 41 (K): -1.432 -0.278 0.532 0.923 0.677 0.700 RESID 42 (I): -6.619 0.333 0.264 -0.085 -0.496 -0.588 RESID 43 (G): -0.017 ----- -0.566 0.463 ----- 0.118 RESID 44 (F): 3.271 0.066 -2.873 0.128 -0.071 0.482 RESID 45 (H): 0.004 0.031 1.670 0.290 2.578 -0.837 RESID 46 (V): 3.114 -0.408 ----- 0.716 1.605 0.493 RESID 47 (C): -1.293 -0.130 -1.774 -3.607 20.114 0.124 RESID 48 (A): -7.952 -0.214 -0.838 -0.950 -2.036 -1.432 RESID 49 (A): 6.081 -1.672 -0.897 2.819 -2.201 -0.159 RESID 50 (G): -3.442 ----- -1.899 -0.888 ----- 0.785 RESID 51 (W): -1.512 0.217 -1.768 0.089 1.165 0.493 RESID 52 (M): 1.912 -0.079 -0.670 0.098 1.199 0.183 RESID 53 (A): -0.936 -0.124 -0.088 0.027 0.381 -0.285 RESID 54 (K): -7.855 -0.022 -0.653 0.395 -0.340 -0.183 RESID 55 (G): -0.118 ----- -0.238 0.512 ----- 0.354 RESID 56 (R): 2.337 0.496 -0.705 -2.170 0.203 -0.959 RESID 57 (V): 0.700 -0.350 -0.184 -0.066 -0.558 -1.076 RESID 58 (G): -0.313 ----- -0.481 0.692 ----- 0.438 RESID 59 (Y): -4.357 -1.072 ----- 2.225 -3.811 -0.442 RESID 60 (P): ----- 0.117 ----- -0.989 0.869 ----- RESID 61 (I): ----- -0.035 ----- -3.152 -3.499 ----- RESID 62 (V): ----- 0.113 ----- -1.639 2.413 2.019 RESID 63 (K): 8.390 0.240 ----- -4.330 0.617 -0.405 RESID 64 (P): ----- -0.011 ----- -0.745 0.243 ----- RESID 65 (G): ----- ----- ----- 0.247 ----- 0.145 RESID 66 (P): ----- -0.318 -0.614 0.307 -0.151 ----- RESID 67 (N): -2.722 0.404 -1.649 -1.972 0.240 -0.121 RESID 68 (C): 0.406 0.549 ----- -4.221 17.363 -0.635 RESID 70 (F): ----- -0.326 ----- 1.567 -3.707 ----- RESID 71 (G): -10.288 ----- ----- 1.166 ----- -1.046 RESID 72 (K): 1.243 0.216 0.889 -1.194 0.885 -1.463 RESID 73 (T): -1.138 -0.387 -0.002 0.113 -0.410 -0.269 RESID 74 (G): -0.768 ----- -1.668 -1.200 ----- -0.019 RESID 75 (I): 0.067 0.558 0.554 -3.132 -2.610 0.172 RESID 76 (I): 13.803 -0.533 -0.302 -0.090 -4.277 1.060 RESID 77 (D): 6.552 0.315 0.616 -1.141 3.291 -0.020 RESID 78 (Y): 6.104 0.246 0.493 -3.413 -2.311 0.715 RESID 79 (G): 1.910 ----- -1.993 -0.503 ----- 0.861 RESID 80 (I): -0.285 0.263 1.980 -1.071 -0.607 -0.179 RESID 81 (R): 2.355 -0.207 ----- -2.065 -4.617 0.025 RESID 82 (L): ----- -0.185 0.027 1.122 0.689 -0.368 RESID 83 (N): -2.218 0.163 -1.120 -1.510 0.409 0.112 RESID 84 (R): 3.038 1.213 0.564 -1.654 0.003 0.590 RESID 85 (S): 4.248 0.059 -0.156 0.452 -0.887 0.507 RESID 86 (E): -0.836 -0.594 -1.251 0.714 0.526 -1.078 RESID 87 (R): -2.646 0.140 -2.195 -2.389 0.332 -1.437 RESID 88 (W): -1.999 0.067 ----- -2.569 1.625 0.224 RESID 89 (D): -0.232 0.798 -1.554 0.628 -2.040 0.071 RESID 90 (A): 2.588 0.280 0.227 0.348 1.291 0.663 RESID 91 (Y): -0.354 0.082 -0.594 1.056 -1.492 0.527 RESID 92 (C): 1.270 0.149 0.247 -7.391 5.928 -0.396 RESID 93 (Y): 1.148 0.210 1.051 -1.467 -0.600 0.755 RESID 94 (N): 2.527 -0.284 ----- -1.958 0.052 -0.194 RESID 95 (P): ----- -0.360 -0.154 0.050 0.029 ----- RESID 96 (H): -0.446 0.289 -0.339 -1.101 -0.343 -0.059 RESID 97 (A): 2.402 -0.018 0.808 0.194 -1.398 0.858 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 86 Average Difference: -0.349 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 106 Average Difference: -0.010 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 81 Average Difference: 0.066 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 95 Average Difference: 0.529 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 3.375 ppm Count: 84 Average Difference: -0.315 +/- 3.381 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 89 Average Difference: -0.111 +/- 0.666 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 119.977 2.765 RESID 2 (V): HA 5.257 5.257 3.861 1.396 RESID 2 (V): C 174.533 174.533 173.954 0.579 RESID 2 (V): CA 60.536 60.536 60.787 -0.251 RESID 2 (V): CB 33.278 33.278 34.875 -1.597 RESID 2 (V): H 8.486 8.486 8.072 0.414 RESID 3 (Y): N 120.172 120.172 122.946 -2.774 RESID 3 (Y): HA 4.964 4.964 5.112 -0.148 RESID 3 (Y): C 173.399 173.399 174.297 -0.898 RESID 3 (Y): CA 56.073 56.073 54.472 1.601 RESID 3 (Y): CB 40.278 40.278 39.919 0.359 RESID 3 (Y): H 8.715 8.715 7.457 1.258 RESID 4 (H): N 121.237 121.237 118.005 3.232 RESID 4 (H): HA 4.929 4.929 4.927 0.002 RESID 4 (H): C 172.844 172.844 174.948 -2.104 RESID 4 (H): CA 54.154 54.154 55.579 -1.425 RESID 4 (H): CB 30.961 30.961 30.786 0.175 RESID 4 (H): H 9.414 9.414 8.594 0.820 RESID 5 (R): N 128.770 128.770 122.469 6.301 RESID 5 (R): HA 4.619 4.619 4.568 0.051 RESID 5 (R): C 172.967 172.967 174.492 -1.525 RESID 5 (R): CA 53.177 53.177 54.190 -1.012 RESID 5 (R): CB 33.832 33.832 32.186 1.646 RESID 5 (R): H 8.805 8.805 9.174 -0.369 RESID 6 (E): N 121.037 121.037 119.607 1.430 RESID 6 (E): HA 4.490 4.490 4.557 -0.067 RESID 6 (E): C 176.264 176.264 175.239 1.025 RESID 6 (E): CA 53.336 53.336 55.551 -2.216 RESID 6 (E): CB 33.133 33.133 31.667 1.466 RESID 6 (E): H 8.232 8.232 8.477 -0.245 RESID 7 (A): N 123.438 123.438 127.856 -4.418 RESID 7 (A): HA 4.215 4.215 4.729 -0.514 RESID 7 (A): C 178.419 178.419 177.567 0.852 RESID 7 (A): CA 52.182 52.182 51.689 0.493 RESID 7 (A): CB 20.128 20.128 20.352 -0.224 RESID 7 (A): H 8.756 8.756 8.667 0.089 RESID 8 (R): N 122.559 122.559 119.012 3.547 RESID 8 (R): HA 3.998 3.998 4.132 -0.134 RESID 8 (R): C 177.448 177.448 177.288 0.160 RESID 8 (R): CA 58.660 58.660 58.202 0.458 RESID 8 (R): CB 29.406 29.406 30.139 -0.733 RESID 8 (R): H 8.945 8.945 8.637 0.308 RESID 9 (S): N 107.309 107.309 112.176 -4.867 RESID 9 (S): HA 4.261 4.261 4.420 -0.159 RESID 9 (S): C 174.411 174.411 174.244 0.167 RESID 9 (S): CA 58.081 58.081 58.954 -0.873 RESID 9 (S): CB 62.972 62.972 63.845 -0.873 RESID 9 (S): H 7.445 7.445 8.123 -0.678 RESID 10 (G): N 109.574 109.574 109.144 0.430 RESID 10 (G): C 171.580 171.580 172.547 -0.967 RESID 10 (G): CA 44.036 44.036 44.499 -0.464 RESID 10 (G): H 7.379 7.379 7.218 0.161 RESID 11 (K): N 121.683 121.683 121.543 0.140 RESID 11 (K): HA 3.993 3.993 4.529 -0.536 RESID 11 (K): C 175.995 175.995 176.263 -0.268 RESID 11 (K): CA 57.374 57.374 54.848 2.526 RESID 11 (K): CB 34.009 34.009 34.326 -0.317 RESID 11 (K): H 8.040 8.040 8.207 -0.167 RESID 12 (Y): N 122.956 122.956 113.864 9.092 RESID 12 (Y): HA 3.990 3.990 4.112 -0.122 RESID 12 (Y): C 173.905 173.905 175.531 -1.626 RESID 12 (Y): CA 54.397 54.397 60.057 -5.660 RESID 12 (Y): CB 32.105 32.105 36.289 -4.184 RESID 12 (Y): H 9.830 9.830 8.685 1.145 RESID 13 (K): N 114.683 114.683 117.148 -2.465 RESID 13 (K): HA 4.577 4.577 4.624 -0.047 RESID 13 (K): C 176.999 176.999 175.392 1.607 RESID 13 (K): CA 55.014 55.014 55.552 -0.538 RESID 13 (K): CB 35.021 35.021 33.271 1.750 RESID 13 (K): H 8.445 8.445 8.068 0.377 RESID 14 (L): N 123.176 123.176 122.081 1.095 RESID 14 (L): HA 5.122 5.122 4.706 0.416 RESID 14 (L): C 178.304 178.304 176.007 2.297 RESID 14 (L): CA 54.800 54.800 53.746 1.054 RESID 14 (L): CB 43.528 43.528 44.608 -1.080 RESID 14 (L): H 9.479 9.479 8.256 1.223 RESID 15 (T): N 116.144 116.144 113.641 2.503 RESID 15 (T): HA 5.485 5.485 4.533 0.952 RESID 15 (T): C 174.697 174.697 175.188 -0.491 RESID 15 (T): CA 61.722 61.722 59.599 2.123 RESID 15 (T): CB 70.914 70.914 71.235 -0.321 RESID 15 (T): H 8.792 8.792 8.224 0.568 RESID 16 (Y): N 120.594 120.594 120.825 -0.231 RESID 16 (Y): HA 2.375 2.375 3.715 -1.340 RESID 16 (Y): C 176.133 176.133 177.094 -0.961 RESID 16 (Y): CA 61.408 61.408 61.609 -0.201 RESID 16 (Y): CB 36.889 36.889 36.117 0.772 RESID 16 (Y): H 7.402 7.402 7.998 -0.596 RESID 17 (A): N 118.108 118.108 120.362 -2.254 RESID 17 (A): HA 3.509 3.509 3.795 -0.286 RESID 17 (A): C 181.575 181.575 179.637 1.938 RESID 17 (A): CA 54.732 54.732 54.503 0.229 RESID 17 (A): CB 18.124 18.124 17.664 0.460 RESID 17 (A): H 8.545 8.545 6.543 2.002 RESID 18 (E): N 117.696 117.696 118.196 -0.500 RESID 18 (E): HA 3.879 3.879 3.965 -0.086 RESID 18 (E): C 178.624 178.624 178.926 -0.302 RESID 18 (E): CA 58.432 58.432 58.619 -0.187 RESID 18 (E): CB 30.814 30.814 29.380 1.434 RESID 18 (E): H 7.327 7.327 7.198 0.129 RESID 19 (A): N 124.629 124.629 122.369 2.260 RESID 19 (A): HA 3.871 3.871 3.945 -0.074 RESID 19 (A): C 177.371 177.371 179.732 -2.361 RESID 19 (A): CA 54.955 54.955 55.258 -0.303 RESID 19 (A): CB 19.893 19.893 18.371 1.522 RESID 19 (A): H 8.744 8.744 8.610 0.134 RESID 20 (K): N 117.842 117.842 115.907 1.935 RESID 20 (K): HA 3.435 3.435 4.070 -0.635 RESID 20 (K): C 178.017 178.017 177.484 0.533 RESID 20 (K): CA 60.086 60.086 58.804 1.282 RESID 20 (K): CB 33.186 33.186 32.484 0.702 RESID 20 (K): H 8.188 8.188 7.845 0.343 RESID 21 (A): N 117.564 117.564 120.759 -3.195 RESID 21 (A): HA 4.040 4.040 4.190 -0.150 RESID 21 (A): C 180.598 180.598 179.404 1.194 RESID 21 (A): CA 54.991 54.991 54.622 0.369 RESID 21 (A): CB 18.071 18.071 19.029 -0.959 RESID 21 (A): H 7.382 7.382 7.631 -0.249 RESID 22 (V): N 120.351 120.351 113.017 7.334 RESID 22 (V): HA 3.883 3.883 3.931 -0.048 RESID 22 (V): C 177.921 177.921 176.455 1.466 RESID 22 (V): CA 66.242 66.242 64.017 2.225 RESID 22 (V): CB 31.136 31.136 31.053 0.083 RESID 22 (V): H 8.203 8.203 7.680 0.523 RESID 23 (C): N 116.368 116.368 117.802 -1.434 RESID 23 (C): HA 4.352 4.352 4.675 -0.323 RESID 23 (C): C 178.687 178.687 174.225 4.462 RESID 23 (C): CA 55.224 55.224 58.172 -2.948 RESID 23 (C): CB 33.542 33.542 30.480 3.062 RESID 23 (C): H 7.788 7.788 7.571 0.217 RESID 24 (E): N 120.341 120.341 115.972 4.369 RESID 24 (E): HA 4.259 4.259 3.874 0.385 RESID 24 (E): C 180.516 180.516 176.948 3.568 RESID 24 (E): CA 58.412 58.412 58.241 0.171 RESID 24 (E): CB 28.855 28.855 28.576 0.279 RESID 24 (E): H 8.196 8.196 8.587 -0.391 RESID 25 (F): N 124.937 124.937 119.096 5.841 RESID 25 (F): HA 4.267 4.267 4.209 0.058 RESID 25 (F): C 177.593 177.593 176.436 1.157 RESID 25 (F): CA 60.845 60.845 60.732 0.113 RESID 25 (F): CB 39.035 39.035 39.401 -0.367 RESID 25 (F): H 8.946 8.946 8.189 0.757 RESID 26 (E): N 114.486 114.486 119.128 -4.642 RESID 26 (E): HA 4.090 4.090 4.179 -0.089 RESID 26 (E): C 175.712 175.712 177.147 -1.435 RESID 26 (E): CA 56.249 56.249 56.135 0.114 RESID 26 (E): CB 29.418 29.418 28.943 0.475 RESID 26 (E): H 7.359 7.359 8.376 -1.017 RESID 27 (G): N 106.503 106.503 108.534 -2.031 RESID 27 (G): C 174.107 174.107 174.511 -0.404 RESID 27 (G): CA 45.426 45.426 45.191 0.235 RESID 27 (G): H 7.695 7.695 7.457 0.238 RESID 28 (G): N 109.515 109.515 107.960 1.555 RESID 28 (G): C 172.079 172.079 173.530 -1.451 RESID 28 (G): CA 43.788 43.788 44.123 -0.335 RESID 28 (G): H 7.745 7.745 7.877 -0.132 RESID 29 (H): N 116.220 116.220 120.877 -4.657 RESID 29 (H): HA 4.865 4.865 4.695 0.170 RESID 29 (H): C 174.118 174.118 175.452 -1.334 RESID 29 (H): CA 54.169 54.169 55.319 -1.150 RESID 29 (H): CB 33.436 33.436 32.403 1.033 RESID 29 (H): H 8.412 8.412 8.348 0.064 RESID 30 (L): N 124.046 124.046 121.780 2.266 RESID 30 (L): HA 4.912 4.912 4.290 0.622 RESID 30 (L): C 178.158 178.158 177.200 0.958 RESID 30 (L): CA 56.817 56.817 55.356 1.461 RESID 30 (L): CB 42.534 42.534 42.147 0.387 RESID 30 (L): H 9.399 9.399 8.518 0.881 RESID 31 (A): N 126.730 126.730 123.775 2.955 RESID 31 (A): HA 4.403 4.403 4.132 0.271 RESID 31 (A): C 176.879 176.879 177.430 -0.551 RESID 31 (A): CA 52.006 52.006 53.371 -1.365 RESID 31 (A): CB 19.593 19.593 19.574 0.019 RESID 31 (A): H 9.331 9.331 8.509 0.822 RESID 32 (T): N 111.206 111.206 116.382 -5.176 RESID 32 (T): HA 4.528 4.528 4.617 -0.089 RESID 32 (T): C 174.899 174.899 174.251 0.648 RESID 32 (T): CA 59.818 59.818 60.095 -0.277 RESID 32 (T): CB 70.949 70.949 72.362 -1.413 RESID 32 (T): H 8.511 8.511 7.648 0.863 RESID 33 (Y): N 121.971 121.971 124.528 -2.557 RESID 33 (Y): HA 3.745 3.745 3.945 -0.200 RESID 33 (Y): C 176.176 176.176 177.406 -1.230 RESID 33 (Y): CA 62.320 62.320 63.700 -1.381 RESID 33 (Y): CB 38.737 38.737 38.510 0.227 RESID 33 (Y): H 8.623 8.623 8.989 -0.366 RESID 34 (K): N 116.509 116.509 117.955 -1.446 RESID 34 (K): HA 3.905 3.905 4.017 -0.112 RESID 34 (K): C 180.207 180.207 178.834 1.373 RESID 34 (K): CA 59.854 59.854 59.817 0.037 RESID 34 (K): CB 32.743 32.743 32.180 0.563 RESID 34 (K): H 8.284 8.284 8.264 0.020 RESID 35 (Q): N 119.270 119.270 117.912 1.358 RESID 35 (Q): HA 3.822 3.822 4.008 -0.186 RESID 35 (Q): C 179.050 179.050 178.448 0.602 RESID 35 (Q): CA 58.402 58.402 58.248 0.154 RESID 35 (Q): CB 26.715 26.715 28.203 -1.488 RESID 35 (Q): H 7.747 7.747 8.088 -0.341 RESID 36 (L): N 122.992 122.992 120.705 2.287 RESID 36 (L): HA 3.891 3.891 3.687 0.204 RESID 36 (L): C 177.812 177.812 178.451 -0.639 RESID 36 (L): CA 58.166 58.166 57.621 0.545 RESID 36 (L): CB 41.981 41.981 41.637 0.344 RESID 36 (L): H 8.473 8.473 8.665 -0.192 RESID 37 (E): N 120.512 120.512 118.741 1.771 RESID 37 (E): HA 4.244 4.244 3.797 0.447 RESID 37 (E): C 177.984 177.984 178.304 -0.320 RESID 37 (E): CA 58.018 58.018 59.386 -1.368 RESID 37 (E): CB 28.236 28.236 29.551 -1.315 RESID 37 (E): H 8.526 8.526 8.202 0.324 RESID 38 (A): N 121.256 121.256 120.538 0.718 RESID 38 (A): HA 3.995 3.995 4.198 -0.203 RESID 38 (A): C 180.513 180.513 178.759 1.754 RESID 38 (A): CA 54.968 54.968 54.324 0.644 RESID 38 (A): CB 17.792 17.792 18.247 -0.455 RESID 38 (A): H 7.806 7.806 7.378 0.428 RESID 39 (A): N 120.185 120.185 120.196 -0.011 RESID 39 (A): HA 4.164 4.164 4.277 -0.113 RESID 39 (A): C 180.063 180.063 180.136 -0.073 RESID 39 (A): CA 54.064 54.064 53.847 0.216 RESID 39 (A): CB 17.883 17.883 18.740 -0.857 RESID 39 (A): H 7.495 7.495 7.599 -0.104 RESID 40 (R): N 124.604 124.604 119.047 5.557 RESID 40 (R): HA 4.658 4.658 4.184 0.474 RESID 40 (R): C 180.610 180.610 178.955 1.655 RESID 40 (R): CA 58.559 58.559 58.353 0.206 RESID 40 (R): CB 30.707 30.707 29.541 1.166 RESID 40 (R): H 8.789 8.789 7.832 0.957 RESID 41 (K): N 117.810 117.810 119.102 -1.292 RESID 41 (K): HA 3.925 3.925 4.201 -0.276 RESID 41 (K): C 178.134 178.134 177.417 0.717 RESID 41 (K): CA 59.409 59.409 58.480 0.929 RESID 41 (K): CB 32.786 32.786 32.242 0.544 RESID 41 (K): H 8.267 8.267 7.573 0.694 RESID 42 (I): N 110.889 110.889 118.059 -7.170 RESID 42 (I): HA 4.581 4.581 4.268 0.313 RESID 42 (I): C 176.527 176.527 176.410 0.117 RESID 42 (I): CA 60.751 60.751 59.978 0.773 RESID 42 (I): CB 37.739 37.739 36.985 0.754 RESID 42 (I): H 7.263 7.263 7.759 -0.496 RESID 43 (G): N 108.366 108.366 109.399 -1.033 RESID 43 (G): C 173.880 173.880 174.091 -0.211 RESID 43 (G): CA 45.585 45.585 45.086 0.499 RESID 43 (G): H 7.816 7.816 7.507 0.309 RESID 44 (F): N 125.650 125.650 121.060 4.590 RESID 44 (F): HA 4.510 4.510 4.439 0.071 RESID 44 (F): C 171.183 171.183 174.618 -3.435 RESID 44 (F): CA 59.012 59.012 59.184 -0.172 RESID 44 (F): CB 39.986 39.986 40.098 -0.112 RESID 44 (F): H 8.003 8.003 7.579 0.424 RESID 45 (H): N 126.999 126.999 126.768 0.231 RESID 45 (H): HA 4.728 4.728 4.633 0.095 RESID 45 (H): C 175.134 175.134 173.066 2.068 RESID 45 (H): CA 55.539 55.539 55.571 -0.032 RESID 45 (H): CB 34.586 34.586 31.015 3.571 RESID 45 (H): H 7.326 7.326 7.885 -0.559 RESID 46 (V): N 126.425 126.425 127.605 -1.180 RESID 46 (V): HA 3.665 3.665 3.870 -0.205 RESID 46 (V): CA 61.647 61.647 61.390 0.257 RESID 46 (V): CB 35.141 35.141 33.522 1.619 RESID 46 (V): H 8.147 8.147 7.667 0.480 RESID 47 (C): N 127.308 127.308 128.947 -1.639 RESID 47 (C): HA 4.470 4.470 4.492 -0.022 RESID 47 (C): C 172.533 172.533 173.987 -1.454 RESID 47 (C): CA 55.259 55.259 58.141 -2.882 RESID 47 (C): CB 44.867 44.867 24.876 19.991 RESID 47 (C): H 8.675 8.675 8.513 0.162 RESID 48 (A): N 120.376 120.376 131.164 -10.788 RESID 48 (A): HA 4.278 4.278 4.569 -0.291 RESID 48 (A): C 173.936 173.936 175.960 -2.024 RESID 48 (A): CA 51.286 51.286 52.095 -0.809 RESID 48 (A): CB 19.831 19.831 20.855 -1.024 RESID 48 (A): H 6.500 6.500 7.671 -1.171 RESID 49 (A): N 130.715 130.715 126.996 3.719 RESID 49 (A): HA 3.834 3.834 5.057 -1.223 RESID 49 (A): C 176.061 176.061 177.116 -1.055 RESID 49 (A): CA 53.466 53.466 51.488 1.978 RESID 49 (A): CB 18.332 18.332 19.831 -1.499 RESID 49 (A): H 8.424 8.424 8.666 -0.242 RESID 50 (G): N 107.085 107.085 109.491 -2.406 RESID 50 (G): C 170.793 170.793 172.072 -1.279 RESID 50 (G): CA 43.792 43.792 45.013 -1.221 RESID 50 (G): H 8.746 8.746 7.732 1.014 RESID 51 (W): N 121.565 121.565 120.596 0.969 RESID 51 (W): HA 4.960 4.960 4.801 0.159 RESID 51 (W): C 174.095 174.095 175.780 -1.685 RESID 51 (W): CA 58.852 58.852 58.106 0.746 RESID 51 (W): CB 32.034 32.034 31.297 0.737 RESID 51 (W): H 8.596 8.596 7.806 0.790 RESID 52 (M): N 118.713 118.713 115.338 3.375 RESID 52 (M): HA 4.945 4.945 4.914 0.031 RESID 52 (M): C 174.575 174.575 175.111 -0.536 RESID 52 (M): CA 54.277 54.277 54.273 0.004 RESID 52 (M): CB 39.146 39.146 37.902 1.244 RESID 52 (M): H 9.116 9.116 8.394 0.722 RESID 53 (A): N 120.116 120.116 121.863 -1.747 RESID 53 (A): HA 4.186 4.186 4.302 -0.116 RESID 53 (A): C 178.250 178.250 178.148 0.102 RESID 53 (A): CA 53.791 53.791 53.307 0.484 RESID 53 (A): CB 19.462 19.462 19.415 0.047 RESID 53 (A): H 8.517 8.517 8.774 -0.257 RESID 54 (K): N 112.641 112.641 122.675 -10.034 RESID 54 (K): HA 3.857 3.857 3.908 -0.051 RESID 54 (K): C 175.913 175.913 176.738 -0.825 RESID 54 (K): CA 57.608 57.608 56.667 0.941 RESID 54 (K): CB 29.796 29.796 31.512 -1.716 RESID 54 (K): H 8.866 8.866 8.979 -0.113 RESID 55 (G): N 104.227 104.227 104.067 0.160 RESID 55 (G): C 173.820 173.820 174.669 -0.849 RESID 55 (G): CA 45.933 45.933 46.001 -0.068 RESID 55 (G): H 8.239 8.239 8.421 -0.182 RESID 56 (R): N 122.045 122.045 120.302 1.743 RESID 56 (R): HA 4.771 4.771 4.265 0.506 RESID 56 (R): C 173.828 173.828 175.233 -1.405 RESID 56 (R): CA 55.010 55.010 57.037 -2.027 RESID 56 (R): CB 31.939 31.939 31.316 0.623 RESID 56 (R): H 6.825 6.825 7.639 -0.814 RESID 57 (V): N 122.581 122.581 118.183 4.398 RESID 57 (V): HA 4.632 4.632 5.220 -0.588 RESID 57 (V): C 173.775 173.775 174.213 -0.438 RESID 57 (V): CA 59.946 59.946 59.133 0.813 RESID 57 (V): CB 35.191 35.191 35.630 -0.438 RESID 57 (V): H 7.084 7.084 7.603 -0.519 RESID 58 (G): N 112.994 112.994 109.212 3.782 RESID 58 (G): C 171.431 171.431 172.007 -0.576 RESID 58 (G): CA 46.285 46.285 45.918 0.367 RESID 58 (G): H 8.112 8.112 7.648 0.464 RESID 59 (Y): N 111.540 111.540 115.370 -3.830 RESID 59 (Y): HA 4.337 4.337 5.076 -0.739 RESID 59 (Y): CA 55.972 55.972 54.283 1.688 RESID 59 (Y): CB 34.363 34.363 38.297 -3.934 RESID 59 (Y): H 7.796 7.796 8.123 -0.327 RESID 60 (P): HA 4.497 4.497 4.345 0.152 RESID 60 (P): CA 62.231 62.231 63.459 -1.228 RESID 60 (P): CB 33.314 33.314 32.197 1.117 RESID 61 (I): HA 4.444 4.444 4.535 -0.091 RESID 61 (I): CA 56.601 56.601 59.776 -3.175 RESID 61 (I): CB 38.417 38.417 42.073 -3.656 RESID 62 (V): HA 3.935 3.935 3.782 0.153 RESID 62 (V): CA 64.377 64.377 66.029 -1.652 RESID 62 (V): CB 34.087 34.087 32.157 1.931 RESID 62 (V): H 11.229 11.229 8.930 2.299 RESID 63 (K): N 122.578 122.578 113.603 8.975 RESID 63 (K): HA 4.753 4.753 4.554 0.199 RESID 63 (K): CA 52.473 52.473 56.902 -4.429 RESID 63 (K): CB 32.983 32.983 32.501 0.482 RESID 63 (K): H 7.501 7.501 8.247 -0.746 RESID 64 (P): HA 4.362 4.362 4.514 -0.152 RESID 64 (P): CA 63.124 63.124 63.504 -0.380 RESID 64 (P): CB 32.121 32.121 32.220 -0.099 RESID 65 (G): CA 45.512 45.512 44.890 0.622 RESID 65 (G): H 8.377 8.377 8.174 0.203 RESID 66 (P): HA 4.010 4.010 4.421 -0.411 RESID 66 (P): C 177.072 177.072 176.857 0.215 RESID 66 (P): CA 64.765 64.765 64.178 0.587 RESID 66 (P): CB 32.121 32.121 32.307 -0.186 RESID 67 (N): N 114.419 114.419 116.467 -2.048 RESID 67 (N): HA 4.995 4.995 4.659 0.336 RESID 67 (N): C 173.872 173.872 175.379 -1.507 RESID 67 (N): CA 52.349 52.349 53.496 -1.147 RESID 67 (N): CB 38.955 38.955 38.791 0.164 RESID 67 (N): H 8.330 8.330 8.542 -0.212 RESID 68 (C): N 118.995 118.995 117.076 1.919 RESID 68 (C): HA 5.034 5.034 4.763 0.271 RESID 68 (C): CA 54.247 54.247 56.270 -2.023 RESID 68 (C): CB 44.260 44.260 29.634 14.626 RESID 68 (C): H 7.327 7.327 7.555 -0.228 RESID 70 (F): HA 4.305 4.305 4.625 -0.320 RESID 70 (F): CA 58.889 58.889 56.282 2.607 RESID 70 (F): CB 36.557 36.557 38.100 -1.543 RESID 71 (G): N 105.368 105.368 109.576 -4.208 RESID 71 (G): CA 46.043 46.043 45.584 0.459 RESID 71 (G): H 7.339 7.339 7.311 0.028 RESID 72 (K): N 120.404 120.404 118.065 2.339 RESID 72 (K): HA 4.264 4.264 4.633 -0.369 RESID 72 (K): C 175.440 175.440 175.037 0.403 RESID 72 (K): CA 56.413 56.413 55.118 1.295 RESID 72 (K): CB 33.686 33.686 35.009 -1.323 RESID 72 (K): H 6.946 6.946 8.041 -1.095 RESID 73 (T): N 110.334 110.334 111.718 -1.384 RESID 73 (T): HA 4.233 4.233 4.358 -0.125 RESID 73 (T): C 173.774 173.774 175.434 -1.660 RESID 73 (T): CA 60.879 60.879 61.307 -0.428 RESID 73 (T): CB 70.841 70.841 70.373 0.468 RESID 73 (T): H 7.911 7.911 8.176 -0.265 RESID 74 (G): N 109.589 109.589 110.830 -1.241 RESID 74 (G): C 172.715 172.715 174.112 -1.397 RESID 74 (G): CA 43.404 43.404 44.544 -1.140 RESID 74 (G): H 7.904 7.904 8.291 -0.387 RESID 75 (I): N 120.787 120.787 120.586 0.201 RESID 75 (I): HA 4.221 4.221 3.774 0.447 RESID 75 (I): C 176.249 176.249 177.223 -0.974 RESID 75 (I): CA 59.422 59.422 62.532 -3.110 RESID 75 (I): CB 36.008 36.008 37.980 -1.972 RESID 75 (I): H 8.265 8.265 8.052 0.213 RESID 76 (I): N 134.542 134.542 116.874 17.668 RESID 76 (I): HA 3.587 3.587 4.328 -0.741 RESID 76 (I): C 173.769 173.769 174.779 -1.010 RESID 76 (I): CA 59.599 59.599 61.272 -1.673 RESID 76 (I): CB 33.139 33.139 39.219 -6.080 RESID 76 (I): H 8.660 8.660 7.659 1.001 RESID 77 (D): N 126.213 126.213 122.194 4.019 RESID 77 (D): HA 4.790 4.790 4.472 0.318 RESID 77 (D): C 176.390 176.390 174.767 1.623 RESID 77 (D): CA 52.927 52.927 53.761 -0.834 RESID 77 (D): CB 44.224 44.224 41.029 3.195 RESID 77 (D): H 7.925 7.925 7.436 0.489 RESID 78 (Y): N 126.424 126.424 122.718 3.706 RESID 78 (Y): HA 4.780 4.780 5.409 -0.629 RESID 78 (Y): C 177.025 177.025 174.995 2.030 RESID 78 (Y): CA 54.257 54.257 56.424 -2.167 RESID 78 (Y): CB 36.513 36.513 40.249 -3.736 RESID 78 (Y): H 9.313 9.313 7.297 2.016 RESID 79 (G): N 110.776 110.776 108.261 2.515 RESID 79 (G): C 172.389 172.389 173.209 -0.820 RESID 79 (G): CA 44.317 44.317 44.575 -0.258 RESID 79 (G): H 8.880 8.880 8.438 0.442 RESID 80 (I): N 117.437 117.437 120.616 -3.179 RESID 80 (I): HA 3.897 3.897 4.531 -0.634 RESID 80 (I): C 177.495 177.495 176.750 0.745 RESID 80 (I): CA 61.293 61.293 60.504 0.789 RESID 80 (I): CB 36.412 36.412 38.674 -2.262 RESID 80 (I): H 8.189 8.189 8.397 -0.208 RESID 81 (R): N 128.585 128.585 127.592 0.993 RESID 81 (R): HA 4.367 4.367 4.317 0.050 RESID 81 (R): CA 52.745 52.745 55.897 -3.152 RESID 81 (R): CB 27.133 27.133 30.928 -3.795 RESID 81 (R): H 8.367 8.367 8.517 -0.150 RESID 82 (L): HA 4.145 4.145 4.423 -0.278 RESID 82 (L): C 177.546 177.546 176.483 1.063 RESID 82 (L): CA 56.857 56.857 56.086 0.771 RESID 82 (L): CB 42.266 42.266 41.955 0.311 RESID 82 (L): H 8.226 8.226 8.598 -0.372 RESID 83 (N): N 115.779 115.779 115.991 -0.212 RESID 83 (N): HA 4.913 4.913 4.708 0.205 RESID 83 (N): C 175.764 175.764 176.670 -0.906 RESID 83 (N): CA 51.627 51.627 52.968 -1.341 RESID 83 (N): CB 37.505 37.505 37.010 0.495 RESID 83 (N): H 8.628 8.628 8.464 0.164 RESID 84 (R): N 121.554 121.554 118.953 2.601 RESID 84 (R): HA 4.637 4.637 4.351 0.286 RESID 84 (R): C 177.197 177.197 176.846 0.351 RESID 84 (R): CA 56.695 56.695 58.632 -1.937 RESID 84 (R): CB 29.361 29.361 29.346 0.015 RESID 84 (R): H 8.593 8.593 8.267 0.326 RESID 85 (S): N 116.623 116.623 110.910 5.713 RESID 85 (S): HA 4.628 4.628 4.721 -0.093 RESID 85 (S): C 174.403 174.403 174.700 -0.297 RESID 85 (S): CA 58.827 58.827 58.456 0.370 RESID 85 (S): CB 62.996 62.996 64.058 -1.062 RESID 85 (S): H 8.567 8.567 8.054 0.513 RESID 86 (E): N 121.171 121.171 123.976 -2.805 RESID 86 (E): HA 3.864 3.864 4.621 -0.757 RESID 86 (E): C 174.422 174.422 175.165 -0.743 RESID 86 (E): CA 57.520 57.520 55.890 1.630 RESID 86 (E): CB 31.292 31.292 31.262 0.030 RESID 86 (E): H 7.219 7.219 8.649 -1.430 RESID 87 (R): N 118.124 118.124 116.830 1.294 RESID 87 (R): HA 4.687 4.687 4.623 0.064 RESID 87 (R): C 173.408 173.408 174.081 -0.673 RESID 87 (R): CA 54.387 54.387 55.528 -1.141 RESID 87 (R): CB 31.544 31.544 33.133 -1.589 RESID 87 (R): H 7.263 7.263 8.131 -0.868 RESID 88 (W): N 121.383 121.383 120.631 0.752 RESID 88 (W): HA 4.899 4.899 4.945 -0.046 RESID 88 (W): CA 54.508 54.508 56.762 -2.254 RESID 88 (W): CB 33.610 33.610 32.558 1.052 RESID 88 (W): H 8.811 8.811 8.913 -0.102 RESID 89 (D): N 119.285 119.285 118.971 0.314 RESID 89 (D): HA 5.602 5.602 4.608 0.994 RESID 89 (D): C 173.648 173.648 175.027 -1.379 RESID 89 (D): CA 54.558 54.558 53.688 0.870 RESID 89 (D): CB 40.438 40.438 41.343 -0.905 RESID 89 (D): H 8.552 8.552 8.152 0.400 RESID 90 (A): N 121.014 121.014 118.299 2.715 RESID 90 (A): HA 5.095 5.095 4.424 0.671 RESID 90 (A): C 175.076 175.076 174.700 0.376 RESID 90 (A): CA 52.089 52.089 51.466 0.623 RESID 90 (A): CB 23.118 23.118 22.227 0.891 RESID 90 (A): H 8.449 8.449 7.858 0.591 RESID 91 (Y): N 118.243 118.243 117.836 0.407 RESID 91 (Y): HA 5.072 5.072 5.015 0.057 RESID 91 (Y): C 174.671 174.671 174.338 0.333 RESID 91 (Y): CA 58.787 58.787 57.699 1.088 RESID 91 (Y): CB 40.686 40.686 41.651 -0.965 RESID 91 (Y): H 8.421 8.421 8.197 0.224 RESID 92 (C): N 119.931 119.931 118.694 1.237 RESID 92 (C): HA 5.263 5.263 4.947 0.316 RESID 92 (C): C 172.698 172.698 173.075 -0.377 RESID 92 (C): CA 50.601 50.601 57.530 -6.929 RESID 92 (C): CB 37.818 37.818 31.035 6.784 RESID 92 (C): H 8.459 8.459 9.153 -0.694 RESID 93 (Y): N 120.805 120.805 121.330 -0.525 RESID 93 (Y): HA 4.903 4.903 4.661 0.242 RESID 93 (Y): C 173.902 173.902 173.317 0.585 RESID 93 (Y): CA 57.096 57.096 58.031 -0.934 RESID 93 (Y): CB 41.665 41.665 41.369 0.296 RESID 93 (Y): H 9.410 9.410 8.802 0.608 RESID 94 (N): N 124.511 124.511 125.924 -1.413 RESID 94 (N): HA 4.774 4.774 5.060 -0.286 RESID 94 (N): CA 49.599 49.599 51.183 -1.584 RESID 94 (N): CB 41.642 41.642 40.454 1.188 RESID 94 (N): H 7.832 7.832 8.168 -0.336 RESID 95 (P): HA 4.141 4.141 4.205 -0.064 RESID 95 (P): C 176.345 176.345 176.014 0.331 RESID 95 (P): CA 63.800 63.800 65.177 -1.377 RESID 95 (P): CB 32.046 32.046 31.791 0.255 RESID 96 (H): N 116.009 116.009 111.629 4.380 RESID 96 (H): HA 4.623 4.623 4.541 0.082 RESID 96 (H): C 173.999 173.999 172.728 1.271 RESID 96 (H): CA 55.046 55.046 54.824 0.222 RESID 96 (H): CB 28.821 28.821 31.414 -2.593 RESID 96 (H): H 8.354 8.354 8.099 0.255 RESID 97 (A): N 123.775 123.775 120.985 2.790 RESID 97 (A): HA 4.269 4.269 4.569 -0.300 RESID 97 (A): C 176.350 176.350 175.581 0.769 RESID 97 (A): CA 51.796 51.796 51.477 0.319 RESID 97 (A): CB 19.648 19.648 20.988 -1.340 RESID 97 (A): H 7.387 7.387 7.663 -0.276 N HA C CA CB H RESID 3 (Y): -2.774 -0.148 -0.898 1.601 0.359 1.258 RESID 4 (H): 3.232 0.002 -2.104 -1.425 0.175 0.820 RESID 5 (R): 6.301 0.051 -1.525 -1.012 1.646 -0.369 RESID 6 (E): 1.430 -0.067 1.025 -2.216 1.466 -0.245 RESID 7 (A): -4.418 -0.514 0.852 0.493 -0.224 0.089 RESID 8 (R): 3.547 -0.134 0.160 0.458 -0.733 0.308 RESID 9 (S): -4.867 -0.159 0.167 -0.873 -0.873 -0.678 RESID 10 (G): 0.430 ----- -0.967 -0.464 ----- 0.161 RESID 11 (K): 0.140 -0.536 -0.268 2.526 -0.317 -0.167 RESID 12 (Y): 9.092 -0.122 -1.626 -5.660 -4.184 1.145 RESID 13 (K): -2.465 -0.047 1.607 -0.538 1.750 0.377 RESID 14 (L): 1.095 0.416 2.297 1.054 -1.080 1.223 RESID 15 (T): 2.503 0.952 -0.491 2.123 -0.321 0.568 RESID 16 (Y): -0.231 -1.340 -0.961 -0.201 0.772 -0.596 RESID 17 (A): -2.254 -0.286 1.938 0.229 0.460 2.002 RESID 18 (E): -0.500 -0.086 -0.302 -0.187 1.434 0.129 RESID 19 (A): 2.260 -0.074 -2.361 -0.303 1.522 0.134 RESID 20 (K): 1.935 -0.635 0.533 1.282 0.702 0.343 RESID 21 (A): -3.195 -0.150 1.194 0.369 -0.959 -0.249 RESID 22 (V): 7.334 -0.048 1.466 2.225 0.083 0.523 RESID 23 (C): -1.434 -0.323 4.462 -2.948 3.062 0.217 RESID 24 (E): 4.369 0.385 3.568 0.171 0.279 -0.391 RESID 25 (F): 5.841 0.058 1.157 0.113 -0.367 0.757 RESID 26 (E): -4.642 -0.089 -1.435 0.114 0.475 -1.017 RESID 27 (G): -2.031 ----- -0.404 0.235 ----- 0.238 RESID 28 (G): 1.555 ----- -1.451 -0.335 ----- -0.132 RESID 29 (H): -4.657 0.170 -1.334 -1.150 1.033 0.064 RESID 30 (L): 2.266 0.622 0.958 1.461 0.387 0.881 RESID 31 (A): 2.955 0.271 -0.551 -1.365 0.019 0.822 RESID 32 (T): -5.176 -0.089 0.648 -0.277 -1.413 0.863 RESID 33 (Y): -2.557 -0.200 -1.230 -1.381 0.227 -0.366 RESID 34 (K): -1.446 -0.112 1.373 0.037 0.563 0.020 RESID 35 (Q): 1.358 -0.186 0.602 0.154 -1.488 -0.341 RESID 36 (L): 2.287 0.204 -0.639 0.545 0.344 -0.192 RESID 37 (E): 1.771 0.447 -0.320 -1.368 -1.315 0.324 RESID 38 (A): 0.718 -0.203 1.754 0.644 -0.455 0.428 RESID 39 (A): -0.011 -0.113 -0.073 0.216 -0.857 -0.104 RESID 40 (R): 5.557 0.474 1.655 0.206 1.166 0.957 RESID 41 (K): -1.292 -0.276 0.717 0.929 0.544 0.694 RESID 42 (I): -7.170 0.313 0.117 0.773 0.754 -0.496 RESID 43 (G): -1.033 ----- -0.211 0.499 ----- 0.309 RESID 44 (F): 4.590 0.071 -3.435 -0.172 -0.112 0.424 RESID 45 (H): 0.231 0.095 2.068 -0.032 3.571 -0.559 RESID 46 (V): -1.180 -0.205 ----- 0.257 1.619 0.480 RESID 47 (C): -1.639 -0.022 -1.454 -2.882 19.991 0.162 RESID 48 (A): -10.788 -0.291 -2.024 -0.809 -1.024 -1.171 RESID 49 (A): 3.719 -1.223 -1.055 1.978 -1.499 -0.242 RESID 50 (G): -2.406 ----- -1.279 -1.221 ----- 1.014 RESID 51 (W): 0.969 0.159 -1.685 0.746 0.737 0.790 RESID 52 (M): 3.375 0.031 -0.536 0.004 1.244 0.722 RESID 53 (A): -1.747 -0.116 0.102 0.484 0.047 -0.257 RESID 54 (K): -10.034 -0.051 -0.825 0.941 -1.716 -0.113 RESID 55 (G): 0.160 ----- -0.849 -0.068 ----- -0.182 RESID 56 (R): 1.743 0.506 -1.405 -2.027 0.623 -0.814 RESID 57 (V): 4.398 -0.588 -0.438 0.813 -0.438 -0.519 RESID 58 (G): 3.782 ----- -0.576 0.367 ----- 0.464 RESID 59 (Y): -3.830 -0.739 ----- 1.688 -3.934 -0.327 RESID 60 (P): ----- 0.152 ----- -1.228 1.117 ----- RESID 61 (I): ----- -0.091 ----- -3.175 -3.656 ----- RESID 62 (V): ----- 0.153 ----- -1.652 1.931 2.299 RESID 63 (K): 8.975 0.199 ----- -4.429 0.482 -0.746 RESID 64 (P): ----- -0.152 ----- -0.380 -0.099 ----- RESID 65 (G): ----- ----- ----- 0.622 ----- 0.203 RESID 66 (P): ----- -0.411 0.215 0.587 -0.186 ----- RESID 67 (N): -2.048 0.336 -1.507 -1.147 0.164 -0.212 RESID 68 (C): 1.919 0.271 ----- -2.023 14.626 -0.228 RESID 70 (F): ----- -0.320 ----- 2.607 -1.543 ----- RESID 71 (G): -4.208 ----- ----- 0.459 ----- 0.028 RESID 72 (K): 2.339 -0.369 0.403 1.295 -1.323 -1.095 RESID 73 (T): -1.384 -0.125 -1.660 -0.428 0.468 -0.265 RESID 74 (G): -1.241 ----- -1.397 -1.140 ----- -0.387 RESID 75 (I): 0.201 0.447 -0.974 -3.110 -1.972 0.213 RESID 76 (I): 17.668 -0.741 -1.010 -1.673 -6.080 1.001 RESID 77 (D): 4.019 0.318 1.623 -0.834 3.195 0.489 RESID 78 (Y): 3.706 -0.629 2.030 -2.167 -3.736 2.016 RESID 79 (G): 2.515 ----- -0.820 -0.258 ----- 0.442 RESID 80 (I): -3.179 -0.634 0.745 0.789 -2.262 -0.208 RESID 81 (R): 0.993 0.050 ----- -3.152 -3.795 -0.150 RESID 82 (L): ----- -0.278 1.063 0.771 0.311 -0.372 RESID 83 (N): -0.212 0.205 -0.906 -1.341 0.495 0.164 RESID 84 (R): 2.601 0.286 0.351 -1.937 0.015 0.326 RESID 85 (S): 5.713 -0.093 -0.297 0.370 -1.062 0.513 RESID 86 (E): -2.805 -0.757 -0.743 1.630 0.030 -1.430 RESID 87 (R): 1.294 0.064 -0.673 -1.141 -1.589 -0.868 RESID 88 (W): 0.752 -0.046 ----- -2.254 1.052 -0.102 RESID 89 (D): 0.314 0.994 -1.379 0.870 -0.905 0.400 RESID 90 (A): 2.715 0.671 0.376 0.623 0.891 0.591 RESID 91 (Y): 0.407 0.057 0.333 1.088 -0.965 0.224 RESID 92 (C): 1.237 0.316 -0.377 -6.929 6.784 -0.694 RESID 93 (Y): -0.525 0.242 0.585 -0.934 0.296 0.608 RESID 94 (N): -1.413 -0.286 ----- -1.584 1.188 -0.336 RESID 95 (P): ----- -0.064 0.331 -1.377 0.255 ----- RESID 96 (H): 4.380 0.082 1.271 0.222 -2.593 0.255 RESID 97 (A): 2.790 -0.300 0.769 0.319 -1.340 -0.276 DATA CS_STAT_INFO N RMS: 4.091 ppm Count: 86 Average Difference: -0.668 +/- 4.060 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 106 Average Difference: 0.006 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 81 Average Difference: 0.066 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 95 Average Difference: 0.373 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 3.242 ppm Count: 84 Average Difference: -0.266 +/- 3.250 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 89 Average Difference: -0.146 +/- 0.671 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 116.435 6.307 RESID 2 (V): HA 5.257 5.257 4.998 0.259 RESID 2 (V): C 174.533 174.533 175.080 -0.547 RESID 2 (V): CA 60.536 60.536 59.783 0.753 RESID 2 (V): CB 33.278 33.278 32.857 0.421 RESID 2 (V): H 8.486 8.486 7.413 1.073 RESID 3 (Y): N 120.172 120.172 120.406 -0.234 RESID 3 (Y): HA 4.964 4.964 4.795 0.169 RESID 3 (Y): C 173.399 173.399 174.436 -1.037 RESID 3 (Y): CA 56.073 56.073 55.643 0.430 RESID 3 (Y): CB 40.278 40.278 40.034 0.244 RESID 3 (Y): H 8.715 8.715 7.839 0.876 RESID 4 (H): N 121.237 121.237 120.472 0.765 RESID 4 (H): HA 4.929 4.929 4.974 -0.045 RESID 4 (H): C 172.844 172.844 175.481 -2.637 RESID 4 (H): CA 54.154 54.154 57.207 -3.053 RESID 4 (H): CB 30.961 30.961 30.581 0.380 RESID 4 (H): H 9.414 9.414 8.554 0.860 RESID 5 (R): N 128.770 128.770 124.824 3.946 RESID 5 (R): HA 4.619 4.619 4.674 -0.055 RESID 5 (R): C 172.967 172.967 174.286 -1.319 RESID 5 (R): CA 53.177 53.177 55.623 -2.446 RESID 5 (R): CB 33.832 33.832 32.473 1.359 RESID 5 (R): H 8.805 8.805 8.477 0.328 RESID 6 (E): N 121.037 121.037 123.998 -2.961 RESID 6 (E): HA 4.490 4.490 4.402 0.088 RESID 6 (E): C 176.264 176.264 174.519 1.745 RESID 6 (E): CA 53.336 53.336 55.688 -2.352 RESID 6 (E): CB 33.133 33.133 32.164 0.969 RESID 6 (E): H 8.232 8.232 8.525 -0.293 RESID 7 (A): N 123.438 123.438 124.079 -0.641 RESID 7 (A): HA 4.215 4.215 4.204 0.011 RESID 7 (A): C 178.419 178.419 178.453 -0.034 RESID 7 (A): CA 52.182 52.182 52.739 -0.557 RESID 7 (A): CB 20.128 20.128 19.243 0.885 RESID 7 (A): H 8.756 8.756 8.563 0.193 RESID 8 (R): N 122.559 122.559 121.994 0.565 RESID 8 (R): HA 3.998 3.998 4.139 -0.141 RESID 8 (R): C 177.448 177.448 176.835 0.613 RESID 8 (R): CA 58.660 58.660 58.236 0.424 RESID 8 (R): CB 29.406 29.406 30.232 -0.826 RESID 8 (R): H 8.945 8.945 8.732 0.213 RESID 9 (S): N 107.309 107.309 112.532 -5.223 RESID 9 (S): HA 4.261 4.261 4.570 -0.309 RESID 9 (S): C 174.411 174.411 174.933 -0.522 RESID 9 (S): CA 58.081 58.081 57.822 0.259 RESID 9 (S): CB 62.972 62.972 63.927 -0.955 RESID 9 (S): H 7.445 7.445 7.970 -0.525 RESID 10 (G): N 109.574 109.574 110.428 -0.854 RESID 10 (G): C 171.580 171.580 173.653 -2.073 RESID 10 (G): CA 44.036 44.036 44.948 -0.912 RESID 10 (G): H 7.379 7.379 7.796 -0.417 RESID 11 (K): N 121.683 121.683 115.886 5.797 RESID 11 (K): HA 3.993 3.993 4.206 -0.213 RESID 11 (K): C 175.995 175.995 174.396 1.599 RESID 11 (K): CA 57.374 57.374 56.307 1.067 RESID 11 (K): CB 34.009 34.009 33.949 0.060 RESID 11 (K): H 8.040 8.040 8.225 -0.185 RESID 12 (Y): N 122.956 122.956 119.678 3.278 RESID 12 (Y): HA 3.990 3.990 4.669 -0.679 RESID 12 (Y): C 173.905 173.905 174.018 -0.113 RESID 12 (Y): CA 54.397 54.397 58.281 -3.884 RESID 12 (Y): CB 32.105 32.105 39.395 -7.290 RESID 12 (Y): H 9.830 9.830 7.800 2.030 RESID 13 (K): N 114.683 114.683 121.260 -6.577 RESID 13 (K): HA 4.577 4.577 4.560 0.017 RESID 13 (K): C 176.999 176.999 174.666 2.333 RESID 13 (K): CA 55.014 55.014 55.993 -0.979 RESID 13 (K): CB 35.021 35.021 33.197 1.824 RESID 13 (K): H 8.445 8.445 8.260 0.185 RESID 14 (L): N 123.176 123.176 122.118 1.058 RESID 14 (L): HA 5.122 5.122 4.680 0.442 RESID 14 (L): C 178.304 178.304 176.088 2.216 RESID 14 (L): CA 54.800 54.800 53.836 0.964 RESID 14 (L): CB 43.528 43.528 44.079 -0.551 RESID 14 (L): H 9.479 9.479 7.664 1.815 RESID 15 (T): N 116.144 116.144 117.534 -1.390 RESID 15 (T): HA 5.485 5.485 4.497 0.988 RESID 15 (T): C 174.697 174.697 174.432 0.265 RESID 15 (T): CA 61.722 61.722 60.735 0.987 RESID 15 (T): CB 70.914 70.914 71.349 -0.435 RESID 15 (T): H 8.792 8.792 8.458 0.334 RESID 16 (Y): N 120.594 120.594 124.853 -4.259 RESID 16 (Y): HA 2.375 2.375 3.795 -1.420 RESID 16 (Y): C 176.133 176.133 176.761 -0.628 RESID 16 (Y): CA 61.408 61.408 63.107 -1.699 RESID 16 (Y): CB 36.889 36.889 38.111 -1.222 RESID 16 (Y): H 7.402 7.402 8.210 -0.808 RESID 17 (A): N 118.108 118.108 120.156 -2.048 RESID 17 (A): HA 3.509 3.509 3.774 -0.265 RESID 17 (A): C 181.575 181.575 179.621 1.954 RESID 17 (A): CA 54.732 54.732 55.376 -0.644 RESID 17 (A): CB 18.124 18.124 17.777 0.347 RESID 17 (A): H 8.545 8.545 8.367 0.178 RESID 18 (E): N 117.696 117.696 118.841 -1.145 RESID 18 (E): HA 3.879 3.879 4.024 -0.145 RESID 18 (E): C 178.624 178.624 178.744 -0.120 RESID 18 (E): CA 58.432 58.432 59.026 -0.594 RESID 18 (E): CB 30.814 30.814 28.873 1.941 RESID 18 (E): H 7.327 7.327 8.323 -0.996 RESID 19 (A): N 124.629 124.629 121.980 2.649 RESID 19 (A): HA 3.871 3.871 3.940 -0.069 RESID 19 (A): C 177.371 177.371 179.163 -1.792 RESID 19 (A): CA 54.955 54.955 55.262 -0.307 RESID 19 (A): CB 19.893 19.893 18.363 1.530 RESID 19 (A): H 8.744 8.744 8.373 0.371 RESID 20 (K): N 117.842 117.842 116.929 0.913 RESID 20 (K): HA 3.435 3.435 3.935 -0.500 RESID 20 (K): C 178.017 178.017 177.298 0.719 RESID 20 (K): CA 60.086 60.086 58.521 1.565 RESID 20 (K): CB 33.186 33.186 32.300 0.886 RESID 20 (K): H 8.188 8.188 7.698 0.490 RESID 21 (A): N 117.564 117.564 120.657 -3.093 RESID 21 (A): HA 4.040 4.040 4.153 -0.113 RESID 21 (A): C 180.598 180.598 179.589 1.009 RESID 21 (A): CA 54.991 54.991 54.508 0.483 RESID 21 (A): CB 18.071 18.071 18.905 -0.834 RESID 21 (A): H 7.382 7.382 7.259 0.123 RESID 22 (V): N 120.351 120.351 112.821 7.530 RESID 22 (V): HA 3.883 3.883 3.843 0.040 RESID 22 (V): C 177.921 177.921 176.235 1.686 RESID 22 (V): CA 66.242 66.242 64.170 2.072 RESID 22 (V): CB 31.136 31.136 30.841 0.295 RESID 22 (V): H 8.203 8.203 7.688 0.515 RESID 23 (C): N 116.368 116.368 118.470 -2.102 RESID 23 (C): HA 4.352 4.352 4.607 -0.255 RESID 23 (C): C 178.687 178.687 173.921 4.766 RESID 23 (C): CA 55.224 55.224 58.644 -3.420 RESID 23 (C): CB 33.542 33.542 30.060 3.482 RESID 23 (C): H 7.788 7.788 7.429 0.359 RESID 24 (E): N 120.341 120.341 116.291 4.050 RESID 24 (E): HA 4.259 4.259 3.843 0.416 RESID 24 (E): C 180.516 180.516 178.453 2.063 RESID 24 (E): CA 58.412 58.412 58.691 -0.279 RESID 24 (E): CB 28.855 28.855 27.969 0.886 RESID 24 (E): H 8.196 8.196 8.743 -0.547 RESID 25 (F): N 124.937 124.937 120.952 3.985 RESID 25 (F): HA 4.267 4.267 4.216 0.051 RESID 25 (F): C 177.593 177.593 176.075 1.518 RESID 25 (F): CA 60.845 60.845 61.171 -0.326 RESID 25 (F): CB 39.035 39.035 39.287 -0.252 RESID 25 (F): H 8.946 8.946 8.391 0.555 RESID 26 (E): N 114.486 114.486 118.296 -3.810 RESID 26 (E): HA 4.090 4.090 4.250 -0.160 RESID 26 (E): C 175.712 175.712 177.193 -1.481 RESID 26 (E): CA 56.249 56.249 56.081 0.168 RESID 26 (E): CB 29.418 29.418 29.128 0.290 RESID 26 (E): H 7.359 7.359 8.364 -1.005 RESID 27 (G): N 106.503 106.503 107.971 -1.468 RESID 27 (G): C 174.107 174.107 174.042 0.065 RESID 27 (G): CA 45.426 45.426 45.136 0.290 RESID 27 (G): H 7.695 7.695 7.700 -0.005 RESID 28 (G): N 109.515 109.515 106.964 2.551 RESID 28 (G): C 172.079 172.079 172.890 -0.811 RESID 28 (G): CA 43.788 43.788 43.871 -0.083 RESID 28 (G): H 7.745 7.745 7.656 0.089 RESID 29 (H): N 116.220 116.220 114.437 1.783 RESID 29 (H): HA 4.865 4.865 5.168 -0.303 RESID 29 (H): C 174.118 174.118 175.104 -0.986 RESID 29 (H): CA 54.169 54.169 55.762 -1.593 RESID 29 (H): CB 33.436 33.436 34.101 -0.665 RESID 29 (H): H 8.412 8.412 7.917 0.495 RESID 30 (L): N 124.046 124.046 121.275 2.771 RESID 30 (L): HA 4.912 4.912 4.330 0.582 RESID 30 (L): C 178.158 178.158 177.476 0.682 RESID 30 (L): CA 56.817 56.817 55.317 1.500 RESID 30 (L): CB 42.534 42.534 42.421 0.113 RESID 30 (L): H 9.399 9.399 9.010 0.389 RESID 31 (A): N 126.730 126.730 128.133 -1.403 RESID 31 (A): HA 4.403 4.403 4.122 0.281 RESID 31 (A): C 176.879 176.879 177.398 -0.519 RESID 31 (A): CA 52.006 52.006 52.454 -0.448 RESID 31 (A): CB 19.593 19.593 18.161 1.432 RESID 31 (A): H 9.331 9.331 8.762 0.569 RESID 32 (T): N 111.206 111.206 118.220 -7.014 RESID 32 (T): HA 4.528 4.528 4.344 0.184 RESID 32 (T): C 174.899 174.899 175.115 -0.216 RESID 32 (T): CA 59.818 59.818 62.309 -2.491 RESID 32 (T): CB 70.949 70.949 70.498 0.452 RESID 32 (T): H 8.511 8.511 7.859 0.652 RESID 33 (Y): N 121.971 121.971 125.684 -3.713 RESID 33 (Y): HA 3.745 3.745 4.022 -0.277 RESID 33 (Y): C 176.176 176.176 177.373 -1.197 RESID 33 (Y): CA 62.320 62.320 63.331 -1.011 RESID 33 (Y): CB 38.737 38.737 38.553 0.184 RESID 33 (Y): H 8.623 8.623 8.974 -0.351 RESID 34 (K): N 116.509 116.509 118.355 -1.846 RESID 34 (K): HA 3.905 3.905 3.968 -0.063 RESID 34 (K): C 180.207 180.207 178.798 1.409 RESID 34 (K): CA 59.854 59.854 59.937 -0.083 RESID 34 (K): CB 32.743 32.743 32.193 0.550 RESID 34 (K): H 8.284 8.284 8.347 -0.063 RESID 35 (Q): N 119.270 119.270 118.116 1.154 RESID 35 (Q): HA 3.822 3.822 3.965 -0.143 RESID 35 (Q): C 179.050 179.050 178.891 0.159 RESID 35 (Q): CA 58.402 58.402 58.418 -0.016 RESID 35 (Q): CB 26.715 26.715 28.299 -1.584 RESID 35 (Q): H 7.747 7.747 8.037 -0.290 RESID 36 (L): N 122.992 122.992 120.658 2.334 RESID 36 (L): HA 3.891 3.891 3.730 0.161 RESID 36 (L): C 177.812 177.812 178.393 -0.581 RESID 36 (L): CA 58.166 58.166 57.699 0.467 RESID 36 (L): CB 41.981 41.981 41.650 0.331 RESID 36 (L): H 8.473 8.473 8.585 -0.112 RESID 37 (E): N 120.512 120.512 119.596 0.916 RESID 37 (E): HA 4.244 4.244 3.704 0.540 RESID 37 (E): C 177.984 177.984 178.305 -0.321 RESID 37 (E): CA 58.018 58.018 59.939 -1.921 RESID 37 (E): CB 28.236 28.236 29.320 -1.084 RESID 37 (E): H 8.526 8.526 8.019 0.507 RESID 38 (A): N 121.256 121.256 120.144 1.112 RESID 38 (A): HA 3.995 3.995 4.129 -0.134 RESID 38 (A): C 180.513 180.513 178.629 1.884 RESID 38 (A): CA 54.968 54.968 54.227 0.741 RESID 38 (A): CB 17.792 17.792 18.007 -0.215 RESID 38 (A): H 7.806 7.806 7.707 0.099 RESID 39 (A): N 120.185 120.185 120.696 -0.511 RESID 39 (A): HA 4.164 4.164 4.212 -0.048 RESID 39 (A): C 180.063 180.063 180.323 -0.260 RESID 39 (A): CA 54.064 54.064 54.199 -0.135 RESID 39 (A): CB 17.883 17.883 18.675 -0.793 RESID 39 (A): H 7.495 7.495 7.605 -0.110 RESID 40 (R): N 124.604 124.604 118.391 6.213 RESID 40 (R): HA 4.658 4.658 4.490 0.168 RESID 40 (R): C 180.610 180.610 179.265 1.345 RESID 40 (R): CA 58.559 58.559 57.595 0.964 RESID 40 (R): CB 30.707 30.707 29.405 1.302 RESID 40 (R): H 8.789 8.789 8.076 0.713 RESID 41 (K): N 117.810 117.810 119.101 -1.291 RESID 41 (K): HA 3.925 3.925 4.239 -0.314 RESID 41 (K): C 178.134 178.134 177.249 0.885 RESID 41 (K): CA 59.409 59.409 58.228 1.181 RESID 41 (K): CB 32.786 32.786 32.401 0.385 RESID 41 (K): H 8.267 8.267 7.779 0.488 RESID 42 (I): N 110.889 110.889 118.541 -7.652 RESID 42 (I): HA 4.581 4.581 4.247 0.334 RESID 42 (I): C 176.527 176.527 176.333 0.194 RESID 42 (I): CA 60.751 60.751 60.835 -0.084 RESID 42 (I): CB 37.739 37.739 37.597 0.142 RESID 42 (I): H 7.263 7.263 7.997 -0.734 RESID 43 (G): N 108.366 108.366 108.748 -0.382 RESID 43 (G): C 173.880 173.880 174.145 -0.265 RESID 43 (G): CA 45.585 45.585 44.889 0.696 RESID 43 (G): H 7.816 7.816 7.450 0.366 RESID 44 (F): N 125.650 125.650 123.261 2.389 RESID 44 (F): HA 4.510 4.510 4.388 0.122 RESID 44 (F): C 171.183 171.183 174.286 -3.103 RESID 44 (F): CA 59.012 59.012 58.933 0.079 RESID 44 (F): CB 39.986 39.986 39.852 0.134 RESID 44 (F): H 8.003 8.003 7.747 0.256 RESID 45 (H): N 126.999 126.999 127.469 -0.470 RESID 45 (H): HA 4.728 4.728 4.730 -0.002 RESID 45 (H): C 175.134 175.134 173.218 1.916 RESID 45 (H): CA 55.539 55.539 55.295 0.244 RESID 45 (H): CB 34.586 34.586 31.233 3.353 RESID 45 (H): H 7.326 7.326 8.177 -0.851 RESID 46 (V): N 126.425 126.425 126.546 -0.121 RESID 46 (V): HA 3.665 3.665 4.001 -0.336 RESID 46 (V): CA 61.647 61.647 61.550 0.097 RESID 46 (V): CB 35.141 35.141 35.312 -0.171 RESID 46 (V): H 8.147 8.147 7.893 0.254 RESID 47 (C): N 127.308 127.308 128.079 -0.771 RESID 47 (C): HA 4.470 4.470 4.861 -0.391 RESID 47 (C): C 172.533 172.533 173.940 -1.407 RESID 47 (C): CA 55.259 55.259 58.392 -3.133 RESID 47 (C): CB 44.867 44.867 25.842 19.025 RESID 47 (C): H 8.675 8.675 8.621 0.054 RESID 48 (A): N 120.376 120.376 128.780 -8.404 RESID 48 (A): HA 4.278 4.278 4.441 -0.163 RESID 48 (A): C 173.936 173.936 175.087 -1.151 RESID 48 (A): CA 51.286 51.286 52.002 -0.716 RESID 48 (A): CB 19.831 19.831 22.066 -2.235 RESID 48 (A): H 6.500 6.500 8.175 -1.675 RESID 49 (A): N 130.715 130.715 125.865 4.850 RESID 49 (A): HA 3.834 3.834 4.648 -0.814 RESID 49 (A): C 176.061 176.061 177.169 -1.108 RESID 49 (A): CA 53.466 53.466 51.873 1.593 RESID 49 (A): CB 18.332 18.332 18.830 -0.498 RESID 49 (A): H 8.424 8.424 8.449 -0.025 RESID 50 (G): N 107.085 107.085 111.320 -4.235 RESID 50 (G): C 170.793 170.793 172.556 -1.763 RESID 50 (G): CA 43.792 43.792 43.725 0.067 RESID 50 (G): H 8.746 8.746 8.150 0.596 RESID 51 (W): N 121.565 121.565 121.671 -0.106 RESID 51 (W): HA 4.960 4.960 4.755 0.205 RESID 51 (W): C 174.095 174.095 175.556 -1.461 RESID 51 (W): CA 58.852 58.852 58.521 0.331 RESID 51 (W): CB 32.034 32.034 31.100 0.934 RESID 51 (W): H 8.596 8.596 8.479 0.117 RESID 52 (M): N 118.713 118.713 118.827 -0.114 RESID 52 (M): HA 4.945 4.945 5.034 -0.089 RESID 52 (M): C 174.575 174.575 175.343 -0.768 RESID 52 (M): CA 54.277 54.277 53.685 0.592 RESID 52 (M): CB 39.146 39.146 37.170 1.976 RESID 52 (M): H 9.116 9.116 9.061 0.055 RESID 53 (A): N 120.116 120.116 121.206 -1.090 RESID 53 (A): HA 4.186 4.186 4.291 -0.105 RESID 53 (A): C 178.250 178.250 178.597 -0.347 RESID 53 (A): CA 53.791 53.791 53.922 -0.131 RESID 53 (A): CB 19.462 19.462 19.143 0.319 RESID 53 (A): H 8.517 8.517 8.643 -0.126 RESID 54 (K): N 112.641 112.641 119.697 -7.056 RESID 54 (K): HA 3.857 3.857 3.915 -0.058 RESID 54 (K): C 175.913 175.913 176.080 -0.167 RESID 54 (K): CA 57.608 57.608 57.035 0.574 RESID 54 (K): CB 29.796 29.796 30.445 -0.649 RESID 54 (K): H 8.866 8.866 9.217 -0.351 RESID 55 (G): N 104.227 104.227 103.533 0.694 RESID 55 (G): C 173.820 173.820 174.417 -0.597 RESID 55 (G): CA 45.933 45.933 45.480 0.453 RESID 55 (G): H 8.239 8.239 8.110 0.129 RESID 56 (R): N 122.045 122.045 120.919 1.126 RESID 56 (R): HA 4.771 4.771 4.114 0.657 RESID 56 (R): C 173.828 173.828 174.982 -1.154 RESID 56 (R): CA 55.010 55.010 56.961 -1.951 RESID 56 (R): CB 31.939 31.939 31.065 0.874 RESID 56 (R): H 6.825 6.825 7.661 -0.836 RESID 57 (V): N 122.581 122.581 125.137 -2.556 RESID 57 (V): HA 4.632 4.632 5.046 -0.414 RESID 57 (V): C 173.775 173.775 175.023 -1.248 RESID 57 (V): CA 59.946 59.946 60.567 -0.621 RESID 57 (V): CB 35.191 35.191 33.200 1.992 RESID 57 (V): H 7.084 7.084 7.632 -0.548 RESID 58 (G): N 112.994 112.994 113.554 -0.560 RESID 58 (G): C 171.431 171.431 171.995 -0.564 RESID 58 (G): CA 46.285 46.285 44.941 1.344 RESID 58 (G): H 8.112 8.112 7.916 0.196 RESID 59 (Y): N 111.540 111.540 113.805 -2.265 RESID 59 (Y): HA 4.337 4.337 5.198 -0.861 RESID 59 (Y): CA 55.972 55.972 54.564 1.408 RESID 59 (Y): CB 34.363 34.363 38.038 -3.675 RESID 59 (Y): H 7.796 7.796 8.443 -0.647 RESID 60 (P): HA 4.497 4.497 4.391 0.106 RESID 60 (P): CA 62.231 62.231 63.433 -1.202 RESID 60 (P): CB 33.314 33.314 32.348 0.966 RESID 61 (I): HA 4.444 4.444 4.312 0.132 RESID 61 (I): CA 56.601 56.601 60.464 -3.863 RESID 61 (I): CB 38.417 38.417 39.994 -1.577 RESID 62 (V): HA 3.935 3.935 3.930 0.005 RESID 62 (V): CA 64.377 64.377 65.307 -0.930 RESID 62 (V): CB 34.087 34.087 32.082 2.005 RESID 62 (V): H 11.229 11.229 8.574 2.655 RESID 63 (K): N 122.578 122.578 120.021 2.557 RESID 63 (K): HA 4.753 4.753 4.581 0.172 RESID 63 (K): CA 52.473 52.473 53.244 -0.771 RESID 63 (K): CB 32.983 32.983 31.156 1.827 RESID 63 (K): H 7.501 7.501 7.473 0.028 RESID 64 (P): HA 4.362 4.362 4.243 0.119 RESID 64 (P): CA 63.124 63.124 63.358 -0.234 RESID 64 (P): CB 32.121 32.121 32.237 -0.116 RESID 65 (G): CA 45.512 45.512 44.188 1.324 RESID 65 (G): H 8.377 8.377 8.311 0.066 RESID 66 (P): HA 4.010 4.010 4.481 -0.471 RESID 66 (P): C 177.072 177.072 177.531 -0.459 RESID 66 (P): CA 64.765 64.765 63.638 1.127 RESID 66 (P): CB 32.121 32.121 32.307 -0.186 RESID 67 (N): N 114.419 114.419 118.099 -3.680 RESID 67 (N): HA 4.995 4.995 4.508 0.487 RESID 67 (N): C 173.872 173.872 174.762 -0.890 RESID 67 (N): CA 52.349 52.349 54.062 -1.713 RESID 67 (N): CB 38.955 38.955 39.068 -0.113 RESID 67 (N): H 8.330 8.330 8.616 -0.286 RESID 68 (C): N 118.995 118.995 114.704 4.291 RESID 68 (C): HA 5.034 5.034 4.514 0.520 RESID 68 (C): CA 54.247 54.247 57.456 -3.209 RESID 68 (C): CB 44.260 44.260 29.715 14.545 RESID 68 (C): H 7.327 7.327 7.362 -0.035 RESID 70 (F): HA 4.305 4.305 4.015 0.290 RESID 70 (F): CA 58.889 58.889 58.337 0.552 RESID 70 (F): CB 36.557 36.557 36.792 -0.235 RESID 71 (G): N 105.368 105.368 109.712 -4.344 RESID 71 (G): CA 46.043 46.043 45.347 0.695 RESID 71 (G): H 7.339 7.339 8.167 -0.828 RESID 72 (K): N 120.404 120.404 118.645 1.759 RESID 72 (K): HA 4.264 4.264 4.007 0.257 RESID 72 (K): C 175.440 175.440 174.870 0.570 RESID 72 (K): CA 56.413 56.413 57.136 -0.723 RESID 72 (K): CB 33.686 33.686 32.562 1.124 RESID 72 (K): H 6.946 6.946 8.434 -1.488 RESID 73 (T): N 110.334 110.334 113.507 -3.173 RESID 73 (T): HA 4.233 4.233 4.828 -0.595 RESID 73 (T): C 173.774 173.774 174.505 -0.731 RESID 73 (T): CA 60.879 60.879 60.748 0.131 RESID 73 (T): CB 70.841 70.841 71.408 -0.567 RESID 73 (T): H 7.911 7.911 8.182 -0.271 RESID 74 (G): N 109.589 109.589 110.048 -0.459 RESID 74 (G): C 172.715 172.715 174.586 -1.871 RESID 74 (G): CA 43.404 43.404 44.571 -1.167 RESID 74 (G): H 7.904 7.904 8.046 -0.142 RESID 75 (I): N 120.787 120.787 121.662 -0.875 RESID 75 (I): HA 4.221 4.221 3.940 0.281 RESID 75 (I): C 176.249 176.249 175.814 0.435 RESID 75 (I): CA 59.422 59.422 61.889 -2.467 RESID 75 (I): CB 36.008 36.008 38.044 -2.036 RESID 75 (I): H 8.265 8.265 8.175 0.090 RESID 76 (I): N 134.542 134.542 128.201 6.341 RESID 76 (I): HA 3.587 3.587 4.150 -0.563 RESID 76 (I): C 173.769 173.769 174.898 -1.129 RESID 76 (I): CA 59.599 59.599 58.955 0.644 RESID 76 (I): CB 33.139 33.139 37.118 -3.979 RESID 76 (I): H 8.660 8.660 8.160 0.500 RESID 77 (D): N 126.213 126.213 127.583 -1.370 RESID 77 (D): HA 4.790 4.790 4.478 0.312 RESID 77 (D): C 176.390 176.390 175.030 1.360 RESID 77 (D): CA 52.927 52.927 54.317 -1.390 RESID 77 (D): CB 44.224 44.224 41.879 2.345 RESID 77 (D): H 7.925 7.925 8.525 -0.600 RESID 78 (Y): N 126.424 126.424 119.595 6.829 RESID 78 (Y): HA 4.780 4.780 4.428 0.352 RESID 78 (Y): C 177.025 177.025 175.696 1.329 RESID 78 (Y): CA 54.257 54.257 58.394 -4.137 RESID 78 (Y): CB 36.513 36.513 40.292 -3.779 RESID 78 (Y): H 9.313 9.313 8.290 1.023 RESID 79 (G): N 110.776 110.776 108.186 2.590 RESID 79 (G): C 172.389 172.389 172.632 -0.243 RESID 79 (G): CA 44.317 44.317 44.544 -0.227 RESID 79 (G): H 8.880 8.880 7.822 1.058 RESID 80 (I): N 117.437 117.437 120.923 -3.486 RESID 80 (I): HA 3.897 3.897 4.153 -0.256 RESID 80 (I): C 177.495 177.495 175.493 2.002 RESID 80 (I): CA 61.293 61.293 60.848 0.445 RESID 80 (I): CB 36.412 36.412 38.399 -1.987 RESID 80 (I): H 8.189 8.189 8.194 -0.005 RESID 81 (R): N 128.585 128.585 127.642 0.943 RESID 81 (R): HA 4.367 4.367 4.516 -0.149 RESID 81 (R): CA 52.745 52.745 55.087 -2.342 RESID 81 (R): CB 27.133 27.133 30.682 -3.549 RESID 81 (R): H 8.367 8.367 8.563 -0.196 RESID 82 (L): HA 4.145 4.145 4.427 -0.282 RESID 82 (L): C 177.546 177.546 176.959 0.587 RESID 82 (L): CA 56.857 56.857 55.146 1.711 RESID 82 (L): CB 42.266 42.266 41.527 0.739 RESID 82 (L): H 8.226 8.226 8.620 -0.394 RESID 83 (N): N 115.779 115.779 116.207 -0.428 RESID 83 (N): HA 4.913 4.913 4.668 0.245 RESID 83 (N): C 175.764 175.764 176.415 -0.651 RESID 83 (N): CA 51.627 51.627 52.666 -1.039 RESID 83 (N): CB 37.505 37.505 37.404 0.101 RESID 83 (N): H 8.628 8.628 8.309 0.319 RESID 84 (R): N 121.554 121.554 119.870 1.684 RESID 84 (R): HA 4.637 4.637 3.991 0.646 RESID 84 (R): C 177.197 177.197 176.691 0.506 RESID 84 (R): CA 56.695 56.695 58.675 -1.980 RESID 84 (R): CB 29.361 29.361 29.760 -0.399 RESID 84 (R): H 8.593 8.593 8.436 0.157 RESID 85 (S): N 116.623 116.623 113.207 3.416 RESID 85 (S): HA 4.628 4.628 4.375 0.253 RESID 85 (S): C 174.403 174.403 175.096 -0.693 RESID 85 (S): CA 58.827 58.827 60.842 -2.015 RESID 85 (S): CB 62.996 62.996 63.636 -0.640 RESID 85 (S): H 8.567 8.567 8.219 0.348 RESID 86 (E): N 121.171 121.171 120.819 0.352 RESID 86 (E): HA 3.864 3.864 4.385 -0.521 RESID 86 (E): C 174.422 174.422 175.802 -1.380 RESID 86 (E): CA 57.520 57.520 56.314 1.206 RESID 86 (E): CB 31.292 31.292 30.985 0.307 RESID 86 (E): H 7.219 7.219 8.252 -1.033 RESID 87 (R): N 118.124 118.124 118.921 -0.797 RESID 87 (R): HA 4.687 4.687 4.726 -0.039 RESID 87 (R): C 173.408 173.408 174.643 -1.235 RESID 87 (R): CA 54.387 54.387 55.535 -1.148 RESID 87 (R): CB 31.544 31.544 33.376 -1.832 RESID 87 (R): H 7.263 7.263 8.256 -0.993 RESID 88 (W): N 121.383 121.383 122.331 -0.948 RESID 88 (W): HA 4.899 4.899 5.160 -0.261 RESID 88 (W): CA 54.508 54.508 56.828 -2.320 RESID 88 (W): CB 33.610 33.610 31.894 1.716 RESID 88 (W): H 8.811 8.811 9.385 -0.574 RESID 89 (D): N 119.285 119.285 119.497 -0.212 RESID 89 (D): HA 5.602 5.602 4.674 0.928 RESID 89 (D): C 173.648 173.648 175.200 -1.552 RESID 89 (D): CA 54.558 54.558 54.530 0.028 RESID 89 (D): CB 40.438 40.438 42.263 -1.825 RESID 89 (D): H 8.552 8.552 8.555 -0.003 RESID 90 (A): N 121.014 121.014 119.519 1.495 RESID 90 (A): HA 5.095 5.095 4.674 0.421 RESID 90 (A): C 175.076 175.076 174.719 0.357 RESID 90 (A): CA 52.089 52.089 51.830 0.259 RESID 90 (A): CB 23.118 23.118 21.746 1.372 RESID 90 (A): H 8.449 8.449 8.047 0.402 RESID 91 (Y): N 118.243 118.243 116.852 1.391 RESID 91 (Y): HA 5.072 5.072 4.849 0.223 RESID 91 (Y): C 174.671 174.671 174.968 -0.297 RESID 91 (Y): CA 58.787 58.787 57.053 1.734 RESID 91 (Y): CB 40.686 40.686 42.401 -1.715 RESID 91 (Y): H 8.421 8.421 8.233 0.188 RESID 92 (C): N 119.931 119.931 119.586 0.345 RESID 92 (C): HA 5.263 5.263 4.826 0.437 RESID 92 (C): C 172.698 172.698 172.366 0.332 RESID 92 (C): CA 50.601 50.601 58.241 -7.640 RESID 92 (C): CB 37.818 37.818 30.882 6.936 RESID 92 (C): H 8.459 8.459 8.983 -0.524 RESID 93 (Y): N 120.805 120.805 125.790 -4.985 RESID 93 (Y): HA 4.903 4.903 4.821 0.082 RESID 93 (Y): C 173.902 173.902 173.166 0.736 RESID 93 (Y): CA 57.096 57.096 57.037 0.059 RESID 93 (Y): CB 41.665 41.665 41.917 -0.252 RESID 93 (Y): H 9.410 9.410 8.447 0.963 RESID 94 (N): N 124.511 124.511 122.933 1.578 RESID 94 (N): HA 4.774 4.774 5.131 -0.357 RESID 94 (N): CA 49.599 49.599 50.892 -1.293 RESID 94 (N): CB 41.642 41.642 41.941 -0.299 RESID 94 (N): H 7.832 7.832 7.424 0.408 RESID 95 (P): HA 4.141 4.141 4.468 -0.327 RESID 95 (P): C 176.345 176.345 176.798 -0.453 RESID 95 (P): CA 63.800 63.800 63.291 0.509 RESID 95 (P): CB 32.046 32.046 32.394 -0.348 RESID 96 (H): N 116.009 116.009 114.053 1.956 RESID 96 (H): HA 4.623 4.623 4.119 0.504 RESID 96 (H): C 173.999 173.999 175.122 -1.123 RESID 96 (H): CA 55.046 55.046 57.155 -2.109 RESID 96 (H): CB 28.821 28.821 27.293 1.528 RESID 96 (H): H 8.354 8.354 8.209 0.145 RESID 97 (A): N 123.775 123.775 121.066 2.709 RESID 97 (A): HA 4.269 4.269 3.986 0.283 RESID 97 (A): C 176.350 176.350 177.922 -1.572 RESID 97 (A): CA 51.796 51.796 53.889 -2.093 RESID 97 (A): CB 19.648 19.648 19.551 0.097 RESID 97 (A): H 7.387 7.387 7.929 -0.542 N HA C CA CB H RESID 3 (Y): -0.234 0.169 -1.037 0.430 0.244 0.876 RESID 4 (H): 0.765 -0.045 -2.637 -3.053 0.380 0.860 RESID 5 (R): 3.946 -0.055 -1.319 -2.446 1.359 0.328 RESID 6 (E): -2.961 0.088 1.745 -2.352 0.969 -0.293 RESID 7 (A): -0.641 0.011 -0.034 -0.557 0.885 0.193 RESID 8 (R): 0.565 -0.141 0.613 0.424 -0.826 0.213 RESID 9 (S): -5.223 -0.309 -0.522 0.259 -0.955 -0.525 RESID 10 (G): -0.854 ----- -2.073 -0.912 ----- -0.417 RESID 11 (K): 5.797 -0.213 1.599 1.067 0.060 -0.185 RESID 12 (Y): 3.278 -0.679 -0.113 -3.884 -7.290 2.030 RESID 13 (K): -6.577 0.017 2.333 -0.979 1.824 0.185 RESID 14 (L): 1.058 0.442 2.216 0.964 -0.551 1.815 RESID 15 (T): -1.390 0.988 0.265 0.987 -0.435 0.334 RESID 16 (Y): -4.259 -1.420 -0.628 -1.699 -1.222 -0.808 RESID 17 (A): -2.048 -0.265 1.954 -0.644 0.347 0.178 RESID 18 (E): -1.145 -0.145 -0.120 -0.594 1.941 -0.996 RESID 19 (A): 2.649 -0.069 -1.792 -0.307 1.530 0.371 RESID 20 (K): 0.913 -0.500 0.719 1.565 0.886 0.490 RESID 21 (A): -3.093 -0.113 1.009 0.483 -0.834 0.123 RESID 22 (V): 7.530 0.040 1.686 2.072 0.295 0.515 RESID 23 (C): -2.102 -0.255 4.766 -3.420 3.482 0.359 RESID 24 (E): 4.050 0.416 2.063 -0.279 0.886 -0.547 RESID 25 (F): 3.985 0.051 1.518 -0.326 -0.252 0.555 RESID 26 (E): -3.810 -0.160 -1.481 0.168 0.290 -1.005 RESID 27 (G): -1.468 ----- 0.065 0.290 ----- -0.005 RESID 28 (G): 2.551 ----- -0.811 -0.083 ----- 0.089 RESID 29 (H): 1.783 -0.303 -0.986 -1.593 -0.665 0.495 RESID 30 (L): 2.771 0.582 0.682 1.500 0.113 0.389 RESID 31 (A): -1.403 0.281 -0.519 -0.448 1.432 0.569 RESID 32 (T): -7.014 0.184 -0.216 -2.491 0.452 0.652 RESID 33 (Y): -3.713 -0.277 -1.197 -1.011 0.184 -0.351 RESID 34 (K): -1.846 -0.063 1.409 -0.083 0.550 -0.063 RESID 35 (Q): 1.154 -0.143 0.159 -0.016 -1.584 -0.290 RESID 36 (L): 2.334 0.161 -0.581 0.467 0.331 -0.112 RESID 37 (E): 0.916 0.540 -0.321 -1.921 -1.084 0.507 RESID 38 (A): 1.112 -0.134 1.884 0.741 -0.215 0.099 RESID 39 (A): -0.511 -0.048 -0.260 -0.135 -0.793 -0.110 RESID 40 (R): 6.213 0.168 1.345 0.964 1.302 0.713 RESID 41 (K): -1.291 -0.314 0.885 1.181 0.385 0.488 RESID 42 (I): -7.652 0.334 0.194 -0.084 0.142 -0.734 RESID 43 (G): -0.382 ----- -0.265 0.696 ----- 0.366 RESID 44 (F): 2.389 0.122 -3.103 0.079 0.134 0.256 RESID 45 (H): -0.470 -0.002 1.916 0.244 3.353 -0.851 RESID 46 (V): -0.121 -0.336 ----- 0.097 -0.171 0.254 RESID 47 (C): -0.771 -0.391 -1.407 -3.133 19.025 0.054 RESID 48 (A): -8.404 -0.163 -1.151 -0.716 -2.235 -1.675 RESID 49 (A): 4.850 -0.814 -1.108 1.593 -0.498 -0.025 RESID 50 (G): -4.235 ----- -1.763 0.067 ----- 0.596 RESID 51 (W): -0.106 0.205 -1.461 0.331 0.934 0.117 RESID 52 (M): -0.114 -0.089 -0.768 0.592 1.976 0.055 RESID 53 (A): -1.090 -0.105 -0.347 -0.131 0.319 -0.126 RESID 54 (K): -7.056 -0.058 -0.167 0.574 -0.649 -0.351 RESID 55 (G): 0.694 ----- -0.597 0.453 ----- 0.129 RESID 56 (R): 1.126 0.657 -1.154 -1.951 0.874 -0.836 RESID 57 (V): -2.556 -0.414 -1.248 -0.621 1.992 -0.548 RESID 58 (G): -0.560 ----- -0.564 1.344 ----- 0.196 RESID 59 (Y): -2.265 -0.861 ----- 1.408 -3.675 -0.647 RESID 60 (P): ----- 0.106 ----- -1.202 0.966 ----- RESID 61 (I): ----- 0.132 ----- -3.863 -1.577 ----- RESID 62 (V): ----- 0.005 ----- -0.930 2.005 2.655 RESID 63 (K): 2.557 0.172 ----- -0.771 1.827 0.028 RESID 64 (P): ----- 0.119 ----- -0.234 -0.116 ----- RESID 65 (G): ----- ----- ----- 1.324 ----- 0.066 RESID 66 (P): ----- -0.471 -0.459 1.127 -0.186 ----- RESID 67 (N): -3.680 0.487 -0.890 -1.713 -0.113 -0.286 RESID 68 (C): 4.291 0.520 ----- -3.209 14.545 -0.035 RESID 70 (F): ----- 0.290 ----- 0.552 -0.235 ----- RESID 71 (G): -4.344 ----- ----- 0.695 ----- -0.828 RESID 72 (K): 1.759 0.257 0.570 -0.723 1.124 -1.488 RESID 73 (T): -3.173 -0.595 -0.731 0.131 -0.567 -0.271 RESID 74 (G): -0.459 ----- -1.871 -1.167 ----- -0.142 RESID 75 (I): -0.875 0.281 0.435 -2.467 -2.036 0.090 RESID 76 (I): 6.341 -0.563 -1.129 0.644 -3.979 0.500 RESID 77 (D): -1.370 0.312 1.360 -1.390 2.345 -0.600 RESID 78 (Y): 6.829 0.352 1.329 -4.137 -3.779 1.023 RESID 79 (G): 2.590 ----- -0.243 -0.227 ----- 1.058 RESID 80 (I): -3.486 -0.256 2.002 0.445 -1.987 -0.005 RESID 81 (R): 0.943 -0.149 ----- -2.342 -3.549 -0.196 RESID 82 (L): ----- -0.282 0.587 1.711 0.739 -0.394 RESID 83 (N): -0.428 0.245 -0.651 -1.039 0.101 0.319 RESID 84 (R): 1.684 0.646 0.506 -1.980 -0.399 0.157 RESID 85 (S): 3.416 0.253 -0.693 -2.015 -0.640 0.348 RESID 86 (E): 0.352 -0.521 -1.380 1.206 0.307 -1.033 RESID 87 (R): -0.797 -0.039 -1.235 -1.148 -1.832 -0.993 RESID 88 (W): -0.948 -0.261 ----- -2.320 1.716 -0.574 RESID 89 (D): -0.212 0.928 -1.552 0.028 -1.825 -0.003 RESID 90 (A): 1.495 0.421 0.357 0.259 1.372 0.402 RESID 91 (Y): 1.391 0.223 -0.297 1.734 -1.715 0.188 RESID 92 (C): 0.345 0.437 0.332 -7.640 6.936 -0.524 RESID 93 (Y): -4.985 0.082 0.736 0.059 -0.252 0.963 RESID 94 (N): 1.578 -0.357 ----- -1.293 -0.299 0.408 RESID 95 (P): ----- -0.327 -0.453 0.509 -0.348 ----- RESID 96 (H): 1.956 0.504 -1.123 -2.109 1.528 0.145 RESID 97 (A): 2.709 0.283 -1.572 -2.093 0.097 -0.542 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 86 Average Difference: 0.037 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 106 Average Difference: -0.008 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 81 Average Difference: 0.091 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 95 Average Difference: 0.523 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 3.168 ppm Count: 84 Average Difference: -0.423 +/- 3.158 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 89 Average Difference: -0.061 +/- 0.683 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 120.090 2.652 RESID 2 (V): HA 5.257 5.257 4.485 0.772 RESID 2 (V): C 174.533 174.533 175.594 -1.061 RESID 2 (V): CA 60.536 60.536 61.557 -1.021 RESID 2 (V): CB 33.278 33.278 32.370 0.908 RESID 2 (V): H 8.486 8.486 7.713 0.773 RESID 3 (Y): N 120.172 120.172 118.639 1.533 RESID 3 (Y): HA 4.964 4.964 4.901 0.063 RESID 3 (Y): C 173.399 173.399 173.360 0.039 RESID 3 (Y): CA 56.073 56.073 56.063 0.010 RESID 3 (Y): CB 40.278 40.278 39.965 0.313 RESID 3 (Y): H 8.715 8.715 7.980 0.735 RESID 4 (H): N 121.237 121.237 119.598 1.639 RESID 4 (H): HA 4.929 4.929 4.968 -0.039 RESID 4 (H): C 172.844 172.844 174.869 -2.025 RESID 4 (H): CA 54.154 54.154 55.767 -1.613 RESID 4 (H): CB 30.961 30.961 30.451 0.510 RESID 4 (H): H 9.414 9.414 8.667 0.747 RESID 5 (R): N 128.770 128.770 125.016 3.754 RESID 5 (R): HA 4.619 4.619 4.678 -0.059 RESID 5 (R): C 172.967 172.967 174.492 -1.525 RESID 5 (R): CA 53.177 53.177 55.397 -2.220 RESID 5 (R): CB 33.832 33.832 32.746 1.086 RESID 5 (R): H 8.805 8.805 8.588 0.217 RESID 6 (E): N 121.037 121.037 123.126 -2.089 RESID 6 (E): HA 4.490 4.490 4.563 -0.073 RESID 6 (E): C 176.264 176.264 175.766 0.498 RESID 6 (E): CA 53.336 53.336 55.328 -1.992 RESID 6 (E): CB 33.133 33.133 31.655 1.478 RESID 6 (E): H 8.232 8.232 8.495 -0.263 RESID 7 (A): N 123.438 123.438 124.685 -1.247 RESID 7 (A): HA 4.215 4.215 4.260 -0.045 RESID 7 (A): C 178.419 178.419 177.919 0.500 RESID 7 (A): CA 52.182 52.182 52.704 -0.522 RESID 7 (A): CB 20.128 20.128 19.390 0.738 RESID 7 (A): H 8.756 8.756 8.338 0.418 RESID 8 (R): N 122.559 122.559 119.884 2.675 RESID 8 (R): HA 3.998 3.998 4.227 -0.229 RESID 8 (R): C 177.448 177.448 176.396 1.052 RESID 8 (R): CA 58.660 58.660 57.705 0.956 RESID 8 (R): CB 29.406 29.406 30.256 -0.850 RESID 8 (R): H 8.945 8.945 8.366 0.579 RESID 9 (S): N 107.309 107.309 115.847 -8.538 RESID 9 (S): HA 4.261 4.261 4.587 -0.326 RESID 9 (S): C 174.411 174.411 174.017 0.394 RESID 9 (S): CA 58.081 58.081 58.100 -0.019 RESID 9 (S): CB 62.972 62.972 64.327 -1.355 RESID 9 (S): H 7.445 7.445 8.225 -0.780 RESID 10 (G): N 109.574 109.574 109.372 0.202 RESID 10 (G): C 171.580 171.580 172.577 -0.997 RESID 10 (G): CA 44.036 44.036 44.455 -0.419 RESID 10 (G): H 7.379 7.379 7.636 -0.257 RESID 11 (K): N 121.683 121.683 119.692 1.991 RESID 11 (K): HA 3.993 3.993 4.168 -0.175 RESID 11 (K): C 175.995 175.995 175.448 0.547 RESID 11 (K): CA 57.374 57.374 55.847 1.527 RESID 11 (K): CB 34.009 34.009 33.792 0.217 RESID 11 (K): H 8.040 8.040 8.215 -0.175 RESID 12 (Y): N 122.956 122.956 117.896 5.060 RESID 12 (Y): HA 3.990 3.990 4.124 -0.134 RESID 12 (Y): C 173.905 173.905 176.168 -2.263 RESID 12 (Y): CA 54.397 54.397 59.411 -5.014 RESID 12 (Y): CB 32.105 32.105 35.601 -3.496 RESID 12 (Y): H 9.830 9.830 9.346 0.484 RESID 13 (K): N 114.683 114.683 119.367 -4.684 RESID 13 (K): HA 4.577 4.577 4.282 0.295 RESID 13 (K): C 176.999 176.999 175.396 1.603 RESID 13 (K): CA 55.014 55.014 56.522 -1.508 RESID 13 (K): CB 35.021 35.021 30.939 4.082 RESID 13 (K): H 8.445 8.445 8.253 0.192 RESID 14 (L): N 123.176 123.176 121.458 1.718 RESID 14 (L): HA 5.122 5.122 4.987 0.136 RESID 14 (L): C 178.304 178.304 176.484 1.820 RESID 14 (L): CA 54.800 54.800 53.528 1.272 RESID 14 (L): CB 43.528 43.528 43.183 0.345 RESID 14 (L): H 9.479 9.479 7.380 2.099 RESID 15 (T): N 116.144 116.144 118.150 -2.006 RESID 15 (T): HA 5.485 5.485 4.962 0.523 RESID 15 (T): C 174.697 174.697 175.030 -0.333 RESID 15 (T): CA 61.722 61.722 60.876 0.846 RESID 15 (T): CB 70.914 70.914 71.582 -0.668 RESID 15 (T): H 8.792 8.792 8.005 0.787 RESID 16 (Y): N 120.594 120.594 125.456 -4.862 RESID 16 (Y): HA 2.375 2.375 4.035 -1.660 RESID 16 (Y): C 176.133 176.133 176.906 -0.773 RESID 16 (Y): CA 61.408 61.408 63.371 -1.963 RESID 16 (Y): CB 36.889 36.889 38.303 -1.415 RESID 16 (Y): H 7.402 7.402 8.710 -1.308 RESID 17 (A): N 118.108 118.108 119.972 -1.864 RESID 17 (A): HA 3.509 3.509 3.810 -0.301 RESID 17 (A): C 181.575 181.575 179.567 2.008 RESID 17 (A): CA 54.732 54.732 55.144 -0.412 RESID 17 (A): CB 18.124 18.124 18.022 0.102 RESID 17 (A): H 8.545 8.545 8.482 0.063 RESID 18 (E): N 117.696 117.696 118.633 -0.937 RESID 18 (E): HA 3.879 3.879 4.011 -0.132 RESID 18 (E): C 178.624 178.624 178.842 -0.218 RESID 18 (E): CA 58.432 58.432 59.035 -0.603 RESID 18 (E): CB 30.814 30.814 29.443 1.371 RESID 18 (E): H 7.327 7.327 8.261 -0.934 RESID 19 (A): N 124.629 124.629 121.565 3.064 RESID 19 (A): HA 3.871 3.871 3.962 -0.091 RESID 19 (A): C 177.371 177.371 179.118 -1.747 RESID 19 (A): CA 54.955 54.955 54.997 -0.042 RESID 19 (A): CB 19.893 19.893 18.310 1.583 RESID 19 (A): H 8.744 8.744 8.424 0.320 RESID 20 (K): N 117.842 117.842 117.964 -0.122 RESID 20 (K): HA 3.435 3.435 3.880 -0.445 RESID 20 (K): C 178.017 178.017 177.273 0.744 RESID 20 (K): CA 60.086 60.086 58.563 1.523 RESID 20 (K): CB 33.186 33.186 31.845 1.341 RESID 20 (K): H 8.188 8.188 7.425 0.763 RESID 21 (A): N 117.564 117.564 120.684 -3.120 RESID 21 (A): HA 4.040 4.040 4.239 -0.199 RESID 21 (A): C 180.598 180.598 179.169 1.429 RESID 21 (A): CA 54.991 54.991 54.364 0.627 RESID 21 (A): CB 18.071 18.071 18.941 -0.870 RESID 21 (A): H 7.382 7.382 7.473 -0.091 RESID 22 (V): N 120.351 120.351 116.519 3.832 RESID 22 (V): HA 3.883 3.883 3.763 0.120 RESID 22 (V): C 177.921 177.921 176.315 1.606 RESID 22 (V): CA 66.242 66.242 65.724 0.518 RESID 22 (V): CB 31.136 31.136 31.868 -0.732 RESID 22 (V): H 8.203 8.203 7.468 0.735 RESID 23 (C): N 116.368 116.368 115.548 0.820 RESID 23 (C): HA 4.352 4.352 4.652 -0.300 RESID 23 (C): C 178.687 178.687 174.152 4.535 RESID 23 (C): CA 55.224 55.224 57.849 -2.626 RESID 23 (C): CB 33.542 33.542 28.940 4.602 RESID 23 (C): H 7.788 7.788 7.981 -0.193 RESID 24 (E): N 120.341 120.341 119.795 0.546 RESID 24 (E): HA 4.259 4.259 4.063 0.196 RESID 24 (E): C 180.516 180.516 177.559 2.957 RESID 24 (E): CA 58.412 58.412 58.602 -0.190 RESID 24 (E): CB 28.855 28.855 29.447 -0.592 RESID 24 (E): H 8.196 8.196 8.920 -0.724 RESID 25 (F): N 124.937 124.937 119.492 5.445 RESID 25 (F): HA 4.267 4.267 4.225 0.042 RESID 25 (F): C 177.593 177.593 176.377 1.216 RESID 25 (F): CA 60.845 60.845 60.958 -0.113 RESID 25 (F): CB 39.035 39.035 39.319 -0.284 RESID 25 (F): H 8.946 8.946 8.489 0.457 RESID 26 (E): N 114.486 114.486 118.603 -4.117 RESID 26 (E): HA 4.090 4.090 4.271 -0.181 RESID 26 (E): C 175.712 175.712 177.299 -1.587 RESID 26 (E): CA 56.249 56.249 56.176 0.073 RESID 26 (E): CB 29.418 29.418 28.832 0.586 RESID 26 (E): H 7.359 7.359 8.410 -1.051 RESID 27 (G): N 106.503 106.503 108.224 -1.721 RESID 27 (G): C 174.107 174.107 175.349 -1.242 RESID 27 (G): CA 45.426 45.426 44.892 0.534 RESID 27 (G): H 7.695 7.695 7.935 -0.240 RESID 28 (G): N 109.515 109.515 107.988 1.527 RESID 28 (G): C 172.079 172.079 173.236 -1.157 RESID 28 (G): CA 43.788 43.788 44.658 -0.870 RESID 28 (G): H 7.745 7.745 7.921 -0.176 RESID 29 (H): N 116.220 116.220 117.374 -1.154 RESID 29 (H): HA 4.865 4.865 4.742 0.123 RESID 29 (H): C 174.118 174.118 173.561 0.557 RESID 29 (H): CA 54.169 54.169 55.866 -1.697 RESID 29 (H): CB 33.436 33.436 32.394 1.042 RESID 29 (H): H 8.412 8.412 8.583 -0.171 RESID 30 (L): N 124.046 124.046 123.946 0.100 RESID 30 (L): HA 4.912 4.912 4.239 0.673 RESID 30 (L): C 178.158 178.158 177.147 1.011 RESID 30 (L): CA 56.817 56.817 55.193 1.624 RESID 30 (L): CB 42.534 42.534 42.372 0.162 RESID 30 (L): H 9.399 9.399 7.745 1.654 RESID 31 (A): N 126.730 126.730 125.350 1.380 RESID 31 (A): HA 4.403 4.403 4.139 0.264 RESID 31 (A): C 176.879 176.879 177.432 -0.553 RESID 31 (A): CA 52.006 52.006 52.495 -0.489 RESID 31 (A): CB 19.593 19.593 18.738 0.855 RESID 31 (A): H 9.331 9.331 8.467 0.864 RESID 32 (T): N 111.206 111.206 119.088 -7.882 RESID 32 (T): HA 4.528 4.528 4.373 0.155 RESID 32 (T): C 174.899 174.899 175.500 -0.601 RESID 32 (T): CA 59.818 59.818 61.059 -1.241 RESID 32 (T): CB 70.949 70.949 70.979 -0.030 RESID 32 (T): H 8.511 8.511 7.773 0.738 RESID 33 (Y): N 121.971 121.971 123.993 -2.022 RESID 33 (Y): HA 3.745 3.745 4.065 -0.320 RESID 33 (Y): C 176.176 176.176 177.500 -1.324 RESID 33 (Y): CA 62.320 62.320 63.116 -0.796 RESID 33 (Y): CB 38.737 38.737 38.678 0.059 RESID 33 (Y): H 8.623 8.623 9.104 -0.481 RESID 34 (K): N 116.509 116.509 118.915 -2.406 RESID 34 (K): HA 3.905 3.905 3.757 0.148 RESID 34 (K): C 180.207 180.207 178.695 1.512 RESID 34 (K): CA 59.854 59.854 59.542 0.312 RESID 34 (K): CB 32.743 32.743 31.837 0.906 RESID 34 (K): H 8.284 8.284 8.143 0.141 RESID 35 (Q): N 119.270 119.270 117.892 1.378 RESID 35 (Q): HA 3.822 3.822 4.007 -0.185 RESID 35 (Q): C 179.050 179.050 178.713 0.337 RESID 35 (Q): CA 58.402 58.402 58.274 0.128 RESID 35 (Q): CB 26.715 26.715 28.316 -1.601 RESID 35 (Q): H 7.747 7.747 8.002 -0.255 RESID 36 (L): N 122.992 122.992 119.646 3.346 RESID 36 (L): HA 3.891 3.891 3.784 0.107 RESID 36 (L): C 177.812 177.812 178.487 -0.675 RESID 36 (L): CA 58.166 58.166 57.840 0.326 RESID 36 (L): CB 41.981 41.981 41.824 0.157 RESID 36 (L): H 8.473 8.473 8.428 0.045 RESID 37 (E): N 120.512 120.512 119.316 1.196 RESID 37 (E): HA 4.244 4.244 3.881 0.363 RESID 37 (E): C 177.984 177.984 177.968 0.016 RESID 37 (E): CA 58.018 58.018 59.230 -1.212 RESID 37 (E): CB 28.236 28.236 28.432 -0.196 RESID 37 (E): H 8.526 8.526 7.871 0.655 RESID 38 (A): N 121.256 121.256 121.242 0.014 RESID 38 (A): HA 3.995 3.995 4.072 -0.077 RESID 38 (A): C 180.513 180.513 178.613 1.900 RESID 38 (A): CA 54.968 54.968 54.449 0.519 RESID 38 (A): CB 17.792 17.792 17.771 0.021 RESID 38 (A): H 7.806 7.806 7.366 0.440 RESID 39 (A): N 120.185 120.185 119.999 0.186 RESID 39 (A): HA 4.164 4.164 4.045 0.119 RESID 39 (A): C 180.063 180.063 180.117 -0.054 RESID 39 (A): CA 54.064 54.064 53.903 0.161 RESID 39 (A): CB 17.883 17.883 18.910 -1.026 RESID 39 (A): H 7.495 7.495 7.355 0.140 RESID 40 (R): N 124.604 124.604 118.524 6.080 RESID 40 (R): HA 4.658 4.658 4.442 0.216 RESID 40 (R): C 180.610 180.610 179.215 1.395 RESID 40 (R): CA 58.559 58.559 58.078 0.481 RESID 40 (R): CB 30.707 30.707 29.541 1.166 RESID 40 (R): H 8.789 8.789 7.693 1.096 RESID 41 (K): N 117.810 117.810 119.482 -1.672 RESID 41 (K): HA 3.925 3.925 4.231 -0.306 RESID 41 (K): C 178.134 178.134 177.651 0.483 RESID 41 (K): CA 59.409 59.409 58.437 0.972 RESID 41 (K): CB 32.786 32.786 32.332 0.454 RESID 41 (K): H 8.267 8.267 7.784 0.483 RESID 42 (I): N 110.889 110.889 118.570 -7.681 RESID 42 (I): HA 4.581 4.581 4.182 0.399 RESID 42 (I): C 176.527 176.527 176.320 0.207 RESID 42 (I): CA 60.751 60.751 61.518 -0.767 RESID 42 (I): CB 37.739 37.739 38.208 -0.469 RESID 42 (I): H 7.263 7.263 7.970 -0.707 RESID 43 (G): N 108.366 108.366 108.639 -0.273 RESID 43 (G): C 173.880 173.880 174.388 -0.508 RESID 43 (G): CA 45.585 45.585 44.815 0.770 RESID 43 (G): H 7.816 7.816 7.495 0.321 RESID 44 (F): N 125.650 125.650 122.622 3.028 RESID 44 (F): HA 4.510 4.510 4.436 0.074 RESID 44 (F): C 171.183 171.183 174.467 -3.284 RESID 44 (F): CA 59.012 59.012 59.059 -0.047 RESID 44 (F): CB 39.986 39.986 40.080 -0.094 RESID 44 (F): H 8.003 8.003 7.649 0.354 RESID 45 (H): N 126.999 126.999 127.720 -0.721 RESID 45 (H): HA 4.728 4.728 4.716 0.012 RESID 45 (H): C 175.134 175.134 173.181 1.953 RESID 45 (H): CA 55.539 55.539 55.164 0.375 RESID 45 (H): CB 34.586 34.586 30.751 3.835 RESID 45 (H): H 7.326 7.326 8.052 -0.726 RESID 46 (V): N 126.425 126.425 127.078 -0.653 RESID 46 (V): HA 3.665 3.665 3.883 -0.218 RESID 46 (V): CA 61.647 61.647 61.241 0.406 RESID 46 (V): CB 35.141 35.141 34.891 0.250 RESID 46 (V): H 8.147 8.147 8.141 0.006 RESID 47 (C): N 127.308 127.308 128.358 -1.050 RESID 47 (C): HA 4.470 4.470 4.656 -0.186 RESID 47 (C): C 172.533 172.533 173.943 -1.410 RESID 47 (C): CA 55.259 55.259 57.939 -2.680 RESID 47 (C): CB 44.867 44.867 24.888 19.979 RESID 47 (C): H 8.675 8.675 8.585 0.090 RESID 48 (A): N 120.376 120.376 129.601 -9.225 RESID 48 (A): HA 4.278 4.278 4.677 -0.399 RESID 48 (A): C 173.936 173.936 174.505 -0.569 RESID 48 (A): CA 51.286 51.286 51.841 -0.555 RESID 48 (A): CB 19.831 19.831 21.951 -2.120 RESID 48 (A): H 6.500 6.500 7.797 -1.297 RESID 49 (A): N 130.715 130.715 122.735 7.980 RESID 49 (A): HA 3.834 3.834 4.778 -0.944 RESID 49 (A): C 176.061 176.061 175.490 0.571 RESID 49 (A): CA 53.466 53.466 50.908 2.558 RESID 49 (A): CB 18.332 18.332 21.373 -3.041 RESID 49 (A): H 8.424 8.424 8.318 0.106 RESID 50 (G): N 107.085 107.085 109.038 -1.953 RESID 50 (G): C 170.793 170.793 172.297 -1.504 RESID 50 (G): CA 43.792 43.792 44.281 -0.489 RESID 50 (G): H 8.746 8.746 7.939 0.807 RESID 51 (W): N 121.565 121.565 119.540 2.025 RESID 51 (W): HA 4.960 4.960 5.216 -0.256 RESID 51 (W): C 174.095 174.095 176.256 -2.161 RESID 51 (W): CA 58.852 58.852 57.094 1.758 RESID 51 (W): CB 32.034 32.034 31.731 0.303 RESID 51 (W): H 8.596 8.596 7.520 1.076 RESID 52 (M): N 118.713 118.713 114.440 4.273 RESID 52 (M): HA 4.945 4.945 5.187 -0.242 RESID 52 (M): C 174.575 174.575 174.586 -0.011 RESID 52 (M): CA 54.277 54.277 53.737 0.540 RESID 52 (M): CB 39.146 39.146 35.898 3.248 RESID 52 (M): H 9.116 9.116 8.646 0.470 RESID 53 (A): N 120.116 120.116 121.518 -1.402 RESID 53 (A): HA 4.186 4.186 4.222 -0.036 RESID 53 (A): C 178.250 178.250 178.775 -0.525 RESID 53 (A): CA 53.791 53.791 54.217 -0.426 RESID 53 (A): CB 19.462 19.462 19.011 0.451 RESID 53 (A): H 8.517 8.517 8.684 -0.167 RESID 54 (K): N 112.641 112.641 119.925 -7.284 RESID 54 (K): HA 3.857 3.857 3.897 -0.040 RESID 54 (K): C 175.913 175.913 176.313 -0.400 RESID 54 (K): CA 57.608 57.608 57.343 0.265 RESID 54 (K): CB 29.796 29.796 30.817 -1.021 RESID 54 (K): H 8.866 8.866 9.181 -0.315 RESID 55 (G): N 104.227 104.227 104.877 -0.650 RESID 55 (G): C 173.820 173.820 174.759 -0.939 RESID 55 (G): CA 45.933 45.933 45.422 0.511 RESID 55 (G): H 8.239 8.239 8.263 -0.024 RESID 56 (R): N 122.045 122.045 118.976 3.069 RESID 56 (R): HA 4.771 4.771 4.225 0.546 RESID 56 (R): C 173.828 173.828 174.456 -0.628 RESID 56 (R): CA 55.010 55.010 57.036 -2.026 RESID 56 (R): CB 31.939 31.939 31.937 0.002 RESID 56 (R): H 6.825 6.825 7.950 -1.125 RESID 57 (V): N 122.581 122.581 122.126 0.455 RESID 57 (V): HA 4.632 4.632 4.693 -0.061 RESID 57 (V): C 173.775 173.775 173.647 0.128 RESID 57 (V): CA 59.946 59.946 60.170 -0.224 RESID 57 (V): CB 35.191 35.191 34.358 0.833 RESID 57 (V): H 7.084 7.084 7.709 -0.625 RESID 58 (G): N 112.994 112.994 114.140 -1.146 RESID 58 (G): C 171.431 171.431 172.050 -0.619 RESID 58 (G): CA 46.285 46.285 43.359 2.926 RESID 58 (G): H 8.112 8.112 7.671 0.441 RESID 59 (Y): N 111.540 111.540 116.139 -4.599 RESID 59 (Y): HA 4.337 4.337 4.955 -0.618 RESID 59 (Y): CA 55.972 55.972 55.007 0.965 RESID 59 (Y): CB 34.363 34.363 38.556 -4.193 RESID 59 (Y): H 7.796 7.796 8.563 -0.767 RESID 60 (P): HA 4.497 4.497 4.445 0.052 RESID 60 (P): CA 62.231 62.231 63.908 -1.677 RESID 60 (P): CB 33.314 33.314 31.441 1.873 RESID 61 (I): HA 4.444 4.444 4.459 -0.015 RESID 61 (I): CA 56.601 56.601 60.596 -3.995 RESID 61 (I): CB 38.417 38.417 41.531 -3.114 RESID 62 (V): HA 3.935 3.935 3.815 0.120 RESID 62 (V): CA 64.377 64.377 64.636 -0.259 RESID 62 (V): CB 34.087 34.087 32.201 1.886 RESID 62 (V): H 11.229 11.229 8.536 2.693 RESID 63 (K): N 122.578 122.578 113.794 8.784 RESID 63 (K): HA 4.753 4.753 4.553 0.200 RESID 63 (K): CA 52.473 52.473 53.036 -0.563 RESID 63 (K): CB 32.983 32.983 32.746 0.237 RESID 63 (K): H 7.501 7.501 7.538 -0.037 RESID 64 (P): HA 4.362 4.362 4.624 -0.262 RESID 64 (P): CA 63.124 63.124 63.011 0.113 RESID 64 (P): CB 32.121 32.121 32.094 0.027 RESID 65 (G): CA 45.512 45.512 43.711 1.801 RESID 65 (G): H 8.377 8.377 7.667 0.710 RESID 66 (P): HA 4.010 4.010 4.456 -0.446 RESID 66 (P): C 177.072 177.072 177.518 -0.446 RESID 66 (P): CA 64.765 64.765 64.439 0.326 RESID 66 (P): CB 32.121 32.121 32.206 -0.085 RESID 67 (N): N 114.419 114.419 118.055 -3.636 RESID 67 (N): HA 4.995 4.995 4.576 0.419 RESID 67 (N): C 173.872 173.872 174.857 -0.985 RESID 67 (N): CA 52.349 52.349 54.146 -1.797 RESID 67 (N): CB 38.955 38.955 38.700 0.255 RESID 67 (N): H 8.330 8.330 8.797 -0.467 RESID 68 (C): N 118.995 118.995 117.303 1.692 RESID 68 (C): HA 5.034 5.034 4.820 0.214 RESID 68 (C): CA 54.247 54.247 55.781 -1.534 RESID 68 (C): CB 44.260 44.260 28.678 15.582 RESID 68 (C): H 7.327 7.327 7.626 -0.299 RESID 70 (F): HA 4.305 4.305 3.985 0.320 RESID 70 (F): CA 58.889 58.889 59.575 -0.686 RESID 70 (F): CB 36.557 36.557 38.154 -1.597 RESID 71 (G): N 105.368 105.368 106.809 -1.441 RESID 71 (G): CA 46.043 46.043 44.936 1.107 RESID 71 (G): H 7.339 7.339 8.275 -0.936 RESID 72 (K): N 120.404 120.404 123.099 -2.695 RESID 72 (K): HA 4.264 4.264 4.253 0.011 RESID 72 (K): C 175.440 175.440 176.316 -0.876 RESID 72 (K): CA 56.413 56.413 56.239 0.174 RESID 72 (K): CB 33.686 33.686 33.210 0.476 RESID 72 (K): H 6.946 6.946 8.211 -1.265 RESID 73 (T): N 110.334 110.334 112.431 -2.097 RESID 73 (T): HA 4.233 4.233 4.518 -0.285 RESID 73 (T): C 173.774 173.774 175.188 -1.414 RESID 73 (T): CA 60.879 60.879 61.688 -0.809 RESID 73 (T): CB 70.841 70.841 70.720 0.121 RESID 73 (T): H 7.911 7.911 8.004 -0.093 RESID 74 (G): N 109.589 109.589 112.047 -2.458 RESID 74 (G): C 172.715 172.715 174.765 -2.050 RESID 74 (G): CA 43.404 43.404 44.533 -1.129 RESID 74 (G): H 7.904 7.904 7.801 0.103 RESID 75 (I): N 120.787 120.787 120.763 0.024 RESID 75 (I): HA 4.221 4.221 4.039 0.182 RESID 75 (I): C 176.249 176.249 176.574 -0.325 RESID 75 (I): CA 59.422 59.422 61.999 -2.577 RESID 75 (I): CB 36.008 36.008 38.184 -2.175 RESID 75 (I): H 8.265 8.265 8.277 -0.012 RESID 76 (I): N 134.542 134.542 129.295 5.247 RESID 76 (I): HA 3.587 3.587 4.154 -0.567 RESID 76 (I): C 173.769 173.769 175.712 -1.943 RESID 76 (I): CA 59.599 59.599 61.008 -1.409 RESID 76 (I): CB 33.139 33.139 38.497 -5.358 RESID 76 (I): H 8.660 8.660 8.535 0.125 RESID 77 (D): N 126.213 126.213 127.119 -0.906 RESID 77 (D): HA 4.790 4.790 4.542 0.248 RESID 77 (D): C 176.390 176.390 175.507 0.883 RESID 77 (D): CA 52.927 52.927 54.565 -1.638 RESID 77 (D): CB 44.224 44.224 41.170 3.054 RESID 77 (D): H 7.925 7.925 8.396 -0.471 RESID 78 (Y): N 126.424 126.424 120.851 5.573 RESID 78 (Y): HA 4.780 4.780 4.602 0.178 RESID 78 (Y): C 177.025 177.025 175.912 1.113 RESID 78 (Y): CA 54.257 54.257 57.061 -2.804 RESID 78 (Y): CB 36.513 36.513 41.933 -5.420 RESID 78 (Y): H 9.313 9.313 8.092 1.221 RESID 79 (G): N 110.776 110.776 108.909 1.867 RESID 79 (G): C 172.389 172.389 173.674 -1.285 RESID 79 (G): CA 44.317 44.317 43.897 0.420 RESID 79 (G): H 8.880 8.880 8.455 0.425 RESID 80 (I): N 117.437 117.437 121.617 -4.180 RESID 80 (I): HA 3.897 3.897 4.162 -0.265 RESID 80 (I): C 177.495 177.495 175.496 1.999 RESID 80 (I): CA 61.293 61.293 61.009 0.284 RESID 80 (I): CB 36.412 36.412 37.637 -1.225 RESID 80 (I): H 8.189 8.189 8.272 -0.083 RESID 81 (R): N 128.585 128.585 127.122 1.463 RESID 81 (R): HA 4.367 4.367 4.351 0.016 RESID 81 (R): CA 52.745 52.745 56.109 -3.364 RESID 81 (R): CB 27.133 27.133 31.026 -3.893 RESID 81 (R): H 8.367 8.367 8.252 0.115 RESID 82 (L): HA 4.145 4.145 4.330 -0.185 RESID 82 (L): C 177.546 177.546 176.968 0.578 RESID 82 (L): CA 56.857 56.857 55.598 1.259 RESID 82 (L): CB 42.266 42.266 41.932 0.334 RESID 82 (L): H 8.226 8.226 8.582 -0.356 RESID 83 (N): N 115.779 115.779 115.983 -0.204 RESID 83 (N): HA 4.913 4.913 4.670 0.243 RESID 83 (N): C 175.764 175.764 176.453 -0.689 RESID 83 (N): CA 51.627 51.627 53.148 -1.521 RESID 83 (N): CB 37.505 37.505 37.025 0.480 RESID 83 (N): H 8.628 8.628 8.419 0.209 RESID 84 (R): N 121.554 121.554 118.714 2.840 RESID 84 (R): HA 4.637 4.637 3.442 1.195 RESID 84 (R): C 177.197 177.197 176.545 0.652 RESID 84 (R): CA 56.695 56.695 57.978 -1.283 RESID 84 (R): CB 29.361 29.361 28.997 0.364 RESID 84 (R): H 8.593 8.593 8.042 0.551 RESID 85 (S): N 116.623 116.623 111.166 5.457 RESID 85 (S): HA 4.628 4.628 4.551 0.077 RESID 85 (S): C 174.403 174.403 174.950 -0.547 RESID 85 (S): CA 58.827 58.827 58.218 0.609 RESID 85 (S): CB 62.996 62.996 64.050 -1.054 RESID 85 (S): H 8.567 8.567 7.971 0.596 RESID 86 (E): N 121.171 121.171 123.453 -2.282 RESID 86 (E): HA 3.864 3.864 4.548 -0.684 RESID 86 (E): C 174.422 174.422 175.474 -1.052 RESID 86 (E): CA 57.520 57.520 55.833 1.687 RESID 86 (E): CB 31.292 31.292 32.127 -0.835 RESID 86 (E): H 7.219 7.219 8.412 -1.193 RESID 87 (R): N 118.124 118.124 122.243 -4.119 RESID 87 (R): HA 4.687 4.687 4.560 0.127 RESID 87 (R): C 173.408 173.408 175.764 -2.356 RESID 87 (R): CA 54.387 54.387 56.718 -2.331 RESID 87 (R): CB 31.544 31.544 31.238 0.306 RESID 87 (R): H 7.263 7.263 8.562 -1.299 RESID 88 (W): N 121.383 121.383 123.410 -2.027 RESID 88 (W): HA 4.899 4.899 4.742 0.157 RESID 88 (W): CA 54.508 54.508 57.054 -2.546 RESID 88 (W): CB 33.610 33.610 31.825 1.785 RESID 88 (W): H 8.811 8.811 8.476 0.335 RESID 89 (D): N 119.285 119.285 119.062 0.223 RESID 89 (D): HA 5.602 5.602 4.742 0.860 RESID 89 (D): C 173.648 173.648 174.600 -0.952 RESID 89 (D): CA 54.558 54.558 53.155 1.403 RESID 89 (D): CB 40.438 40.438 42.663 -2.225 RESID 89 (D): H 8.552 8.552 8.272 0.280 RESID 90 (A): N 121.014 121.014 118.333 2.681 RESID 90 (A): HA 5.095 5.095 4.430 0.665 RESID 90 (A): C 175.076 175.076 174.692 0.384 RESID 90 (A): CA 52.089 52.089 51.474 0.615 RESID 90 (A): CB 23.118 23.118 21.727 1.391 RESID 90 (A): H 8.449 8.449 8.032 0.417 RESID 91 (Y): N 118.243 118.243 117.745 0.498 RESID 91 (Y): HA 5.072 5.072 4.942 0.130 RESID 91 (Y): C 174.671 174.671 175.597 -0.926 RESID 91 (Y): CA 58.787 58.787 57.186 1.601 RESID 91 (Y): CB 40.686 40.686 41.345 -0.659 RESID 91 (Y): H 8.421 8.421 8.281 0.140 RESID 92 (C): N 119.931 119.931 119.643 0.288 RESID 92 (C): HA 5.263 5.263 4.857 0.406 RESID 92 (C): C 172.698 172.698 172.400 0.298 RESID 92 (C): CA 50.601 50.601 57.800 -7.199 RESID 92 (C): CB 37.818 37.818 31.322 6.496 RESID 92 (C): H 8.459 8.459 9.013 -0.554 RESID 93 (Y): N 120.805 120.805 121.881 -1.076 RESID 93 (Y): HA 4.903 4.903 4.933 -0.030 RESID 93 (Y): C 173.902 173.902 172.851 1.051 RESID 93 (Y): CA 57.096 57.096 57.913 -0.817 RESID 93 (Y): CB 41.665 41.665 40.297 1.368 RESID 93 (Y): H 9.410 9.410 8.649 0.761 RESID 94 (N): N 124.511 124.511 125.782 -1.271 RESID 94 (N): HA 4.774 4.774 5.083 -0.309 RESID 94 (N): CA 49.599 49.599 51.313 -1.714 RESID 94 (N): CB 41.642 41.642 39.575 2.067 RESID 94 (N): H 7.832 7.832 7.803 0.029 RESID 95 (P): HA 4.141 4.141 4.225 -0.084 RESID 95 (P): C 176.345 176.345 176.105 0.240 RESID 95 (P): CA 63.800 63.800 64.193 -0.393 RESID 95 (P): CB 32.046 32.046 31.547 0.499 RESID 96 (H): N 116.009 116.009 119.462 -3.453 RESID 96 (H): HA 4.623 4.623 4.477 0.146 RESID 96 (H): C 173.999 173.999 174.972 -0.973 RESID 96 (H): CA 55.046 55.046 55.893 -0.847 RESID 96 (H): CB 28.821 28.821 30.524 -1.703 RESID 96 (H): H 8.354 8.354 7.515 0.839 RESID 97 (A): N 123.775 123.775 121.648 2.127 RESID 97 (A): HA 4.269 4.269 3.926 0.343 RESID 97 (A): C 176.350 176.350 176.550 -0.200 RESID 97 (A): CA 51.796 51.796 52.629 -0.833 RESID 97 (A): CB 19.648 19.648 18.180 1.468 RESID 97 (A): H 7.387 7.387 8.377 -0.990 N HA C CA CB H RESID 3 (Y): 1.533 0.063 0.039 0.010 0.313 0.735 RESID 4 (H): 1.639 -0.039 -2.025 -1.613 0.510 0.747 RESID 5 (R): 3.754 -0.059 -1.525 -2.220 1.086 0.217 RESID 6 (E): -2.089 -0.073 0.498 -1.992 1.478 -0.263 RESID 7 (A): -1.247 -0.045 0.500 -0.522 0.738 0.418 RESID 8 (R): 2.675 -0.229 1.052 0.956 -0.850 0.579 RESID 9 (S): -8.538 -0.326 0.394 -0.019 -1.355 -0.780 RESID 10 (G): 0.202 ----- -0.997 -0.419 ----- -0.257 RESID 11 (K): 1.991 -0.175 0.547 1.527 0.217 -0.175 RESID 12 (Y): 5.060 -0.134 -2.263 -5.014 -3.496 0.484 RESID 13 (K): -4.684 0.295 1.603 -1.508 4.082 0.192 RESID 14 (L): 1.718 0.136 1.820 1.272 0.345 2.099 RESID 15 (T): -2.006 0.523 -0.333 0.846 -0.668 0.787 RESID 16 (Y): -4.862 -1.660 -0.773 -1.963 -1.415 -1.308 RESID 17 (A): -1.864 -0.301 2.008 -0.412 0.102 0.063 RESID 18 (E): -0.937 -0.132 -0.218 -0.603 1.371 -0.934 RESID 19 (A): 3.064 -0.091 -1.747 -0.042 1.583 0.320 RESID 20 (K): -0.122 -0.445 0.744 1.523 1.341 0.763 RESID 21 (A): -3.120 -0.199 1.429 0.627 -0.870 -0.091 RESID 22 (V): 3.832 0.120 1.606 0.518 -0.732 0.735 RESID 23 (C): 0.820 -0.300 4.535 -2.626 4.602 -0.193 RESID 24 (E): 0.546 0.196 2.957 -0.190 -0.592 -0.724 RESID 25 (F): 5.445 0.042 1.216 -0.113 -0.284 0.457 RESID 26 (E): -4.117 -0.181 -1.587 0.073 0.586 -1.051 RESID 27 (G): -1.721 ----- -1.242 0.534 ----- -0.240 RESID 28 (G): 1.527 ----- -1.157 -0.870 ----- -0.176 RESID 29 (H): -1.154 0.123 0.557 -1.697 1.042 -0.171 RESID 30 (L): 0.100 0.673 1.011 1.624 0.162 1.654 RESID 31 (A): 1.380 0.264 -0.553 -0.489 0.855 0.864 RESID 32 (T): -7.882 0.155 -0.601 -1.241 -0.030 0.738 RESID 33 (Y): -2.022 -0.320 -1.324 -0.796 0.059 -0.481 RESID 34 (K): -2.406 0.148 1.512 0.312 0.906 0.141 RESID 35 (Q): 1.378 -0.185 0.337 0.128 -1.601 -0.255 RESID 36 (L): 3.346 0.107 -0.675 0.326 0.157 0.045 RESID 37 (E): 1.196 0.363 0.016 -1.212 -0.196 0.655 RESID 38 (A): 0.014 -0.077 1.900 0.519 0.021 0.440 RESID 39 (A): 0.186 0.119 -0.054 0.161 -1.026 0.140 RESID 40 (R): 6.080 0.216 1.395 0.481 1.166 1.096 RESID 41 (K): -1.672 -0.306 0.483 0.972 0.454 0.483 RESID 42 (I): -7.681 0.399 0.207 -0.767 -0.469 -0.707 RESID 43 (G): -0.273 ----- -0.508 0.770 ----- 0.321 RESID 44 (F): 3.028 0.074 -3.284 -0.047 -0.094 0.354 RESID 45 (H): -0.721 0.012 1.953 0.375 3.835 -0.726 RESID 46 (V): -0.653 -0.218 ----- 0.406 0.250 0.006 RESID 47 (C): -1.050 -0.186 -1.410 -2.680 19.979 0.090 RESID 48 (A): -9.225 -0.399 -0.569 -0.555 -2.120 -1.297 RESID 49 (A): 7.980 -0.944 0.571 2.558 -3.041 0.106 RESID 50 (G): -1.953 ----- -1.504 -0.489 ----- 0.807 RESID 51 (W): 2.025 -0.256 -2.161 1.758 0.303 1.076 RESID 52 (M): 4.273 -0.242 -0.011 0.540 3.248 0.470 RESID 53 (A): -1.402 -0.036 -0.525 -0.426 0.451 -0.167 RESID 54 (K): -7.284 -0.040 -0.400 0.265 -1.021 -0.315 RESID 55 (G): -0.650 ----- -0.939 0.511 ----- -0.024 RESID 56 (R): 3.069 0.546 -0.628 -2.026 0.002 -1.125 RESID 57 (V): 0.455 -0.061 0.128 -0.224 0.833 -0.625 RESID 58 (G): -1.146 ----- -0.619 2.926 ----- 0.441 RESID 59 (Y): -4.599 -0.618 ----- 0.965 -4.193 -0.767 RESID 60 (P): ----- 0.052 ----- -1.677 1.873 ----- RESID 61 (I): ----- -0.015 ----- -3.995 -3.114 ----- RESID 62 (V): ----- 0.120 ----- -0.259 1.886 2.693 RESID 63 (K): 8.784 0.200 ----- -0.563 0.237 -0.037 RESID 64 (P): ----- -0.262 ----- 0.113 0.027 ----- RESID 65 (G): ----- ----- ----- 1.801 ----- 0.710 RESID 66 (P): ----- -0.446 -0.446 0.326 -0.085 ----- RESID 67 (N): -3.636 0.419 -0.985 -1.797 0.255 -0.467 RESID 68 (C): 1.692 0.214 ----- -1.534 15.582 -0.299 RESID 70 (F): ----- 0.320 ----- -0.686 -1.597 ----- RESID 71 (G): -1.441 ----- ----- 1.107 ----- -0.936 RESID 72 (K): -2.695 0.011 -0.876 0.174 0.476 -1.265 RESID 73 (T): -2.097 -0.285 -1.414 -0.809 0.121 -0.093 RESID 74 (G): -2.458 ----- -2.050 -1.129 ----- 0.103 RESID 75 (I): 0.024 0.182 -0.325 -2.577 -2.175 -0.012 RESID 76 (I): 5.247 -0.567 -1.943 -1.409 -5.358 0.125 RESID 77 (D): -0.906 0.248 0.883 -1.638 3.054 -0.471 RESID 78 (Y): 5.573 0.178 1.113 -2.804 -5.420 1.221 RESID 79 (G): 1.867 ----- -1.285 0.420 ----- 0.425 RESID 80 (I): -4.180 -0.265 1.999 0.284 -1.225 -0.083 RESID 81 (R): 1.463 0.016 ----- -3.364 -3.893 0.115 RESID 82 (L): ----- -0.185 0.578 1.259 0.334 -0.356 RESID 83 (N): -0.204 0.243 -0.689 -1.521 0.480 0.209 RESID 84 (R): 2.840 1.195 0.652 -1.283 0.364 0.551 RESID 85 (S): 5.457 0.077 -0.547 0.609 -1.054 0.596 RESID 86 (E): -2.282 -0.684 -1.052 1.687 -0.835 -1.193 RESID 87 (R): -4.119 0.127 -2.356 -2.331 0.306 -1.299 RESID 88 (W): -2.027 0.157 ----- -2.546 1.785 0.335 RESID 89 (D): 0.223 0.860 -0.952 1.403 -2.225 0.280 RESID 90 (A): 2.681 0.665 0.384 0.615 1.391 0.417 RESID 91 (Y): 0.498 0.130 -0.926 1.601 -0.659 0.140 RESID 92 (C): 0.288 0.406 0.298 -7.199 6.496 -0.554 RESID 93 (Y): -1.076 -0.030 1.051 -0.817 1.368 0.761 RESID 94 (N): -1.271 -0.309 ----- -1.714 2.067 0.029 RESID 95 (P): ----- -0.084 0.240 -0.393 0.499 ----- RESID 96 (H): -3.453 0.146 -0.973 -0.847 -1.703 0.839 RESID 97 (A): 2.127 0.343 -0.200 -0.833 1.468 -0.990 DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 86 Average Difference: 0.107 +/- 3.486 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 106 Average Difference: 0.006 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 81 Average Difference: 0.117 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 95 Average Difference: 0.449 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 3.367 ppm Count: 84 Average Difference: -0.472 +/- 3.354 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 89 Average Difference: -0.089 +/- 0.729 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 120.929 1.813 RESID 2 (V): HA 5.257 5.257 4.691 0.566 RESID 2 (V): C 174.533 174.533 174.656 -0.123 RESID 2 (V): CA 60.536 60.536 61.425 -0.889 RESID 2 (V): CB 33.278 33.278 34.469 -1.191 RESID 2 (V): H 8.486 8.486 8.102 0.384 RESID 3 (Y): N 120.172 120.172 128.142 -7.970 RESID 3 (Y): HA 4.964 4.964 4.848 0.116 RESID 3 (Y): C 173.399 173.399 174.629 -1.230 RESID 3 (Y): CA 56.073 56.073 56.999 -0.926 RESID 3 (Y): CB 40.278 40.278 40.765 -0.487 RESID 3 (Y): H 8.715 8.715 8.351 0.364 RESID 4 (H): N 121.237 121.237 124.235 -2.998 RESID 4 (H): HA 4.929 4.929 4.819 0.110 RESID 4 (H): C 172.844 172.844 173.970 -1.126 RESID 4 (H): CA 54.154 54.154 55.773 -1.619 RESID 4 (H): CB 30.961 30.961 30.661 0.300 RESID 4 (H): H 9.414 9.414 8.225 1.189 RESID 5 (R): N 128.770 128.770 121.708 7.062 RESID 5 (R): HA 4.619 4.619 4.610 0.009 RESID 5 (R): C 172.967 172.967 175.570 -2.603 RESID 5 (R): CA 53.177 53.177 54.787 -1.610 RESID 5 (R): CB 33.832 33.832 32.581 1.251 RESID 5 (R): H 8.805 8.805 8.646 0.159 RESID 6 (E): N 121.037 121.037 121.968 -0.931 RESID 6 (E): HA 4.490 4.490 4.502 -0.012 RESID 6 (E): C 176.264 176.264 174.666 1.598 RESID 6 (E): CA 53.336 53.336 56.165 -2.829 RESID 6 (E): CB 33.133 33.133 31.656 1.477 RESID 6 (E): H 8.232 8.232 8.545 -0.313 RESID 7 (A): N 123.438 123.438 127.319 -3.881 RESID 7 (A): HA 4.215 4.215 4.337 -0.122 RESID 7 (A): C 178.419 178.419 177.432 0.987 RESID 7 (A): CA 52.182 52.182 52.688 -0.506 RESID 7 (A): CB 20.128 20.128 19.380 0.748 RESID 7 (A): H 8.756 8.756 8.478 0.278 RESID 8 (R): N 122.559 122.559 122.133 0.426 RESID 8 (R): HA 3.998 3.998 4.185 -0.187 RESID 8 (R): C 177.448 177.448 176.590 0.858 RESID 8 (R): CA 58.660 58.660 58.061 0.599 RESID 8 (R): CB 29.406 29.406 30.376 -0.970 RESID 8 (R): H 8.945 8.945 8.740 0.205 RESID 9 (S): N 107.309 107.309 111.774 -4.465 RESID 9 (S): HA 4.261 4.261 4.643 -0.382 RESID 9 (S): C 174.411 174.411 173.460 0.951 RESID 9 (S): CA 58.081 58.081 57.414 0.667 RESID 9 (S): CB 62.972 62.972 63.909 -0.937 RESID 9 (S): H 7.445 7.445 8.209 -0.764 RESID 10 (G): N 109.574 109.574 110.321 -0.747 RESID 10 (G): C 171.580 171.580 172.050 -0.470 RESID 10 (G): CA 44.036 44.036 45.216 -1.180 RESID 10 (G): H 7.379 7.379 7.298 0.081 RESID 11 (K): N 121.683 121.683 117.070 4.613 RESID 11 (K): HA 3.993 3.993 3.951 0.042 RESID 11 (K): C 175.995 175.995 174.375 1.620 RESID 11 (K): CA 57.374 57.374 55.606 1.768 RESID 11 (K): CB 34.009 34.009 32.667 1.341 RESID 11 (K): H 8.040 8.040 8.075 -0.035 RESID 12 (Y): N 122.956 122.956 115.444 7.512 RESID 12 (Y): HA 3.990 3.990 4.207 -0.217 RESID 12 (Y): C 173.905 173.905 175.117 -1.212 RESID 12 (Y): CA 54.397 54.397 58.421 -4.024 RESID 12 (Y): CB 32.105 32.105 35.564 -3.459 RESID 12 (Y): H 9.830 9.830 8.331 1.499 RESID 13 (K): N 114.683 114.683 118.049 -3.366 RESID 13 (K): HA 4.577 4.577 4.233 0.344 RESID 13 (K): C 176.999 176.999 174.979 2.020 RESID 13 (K): CA 55.014 55.014 56.667 -1.653 RESID 13 (K): CB 35.021 35.021 30.415 4.606 RESID 13 (K): H 8.445 8.445 8.231 0.214 RESID 14 (L): N 123.176 123.176 122.589 0.587 RESID 14 (L): HA 5.122 5.122 5.166 -0.044 RESID 14 (L): C 178.304 178.304 176.846 1.458 RESID 14 (L): CA 54.800 54.800 53.855 0.945 RESID 14 (L): CB 43.528 43.528 45.434 -1.906 RESID 14 (L): H 9.479 9.479 8.342 1.137 RESID 15 (T): N 116.144 116.144 115.554 0.590 RESID 15 (T): HA 5.485 5.485 4.822 0.663 RESID 15 (T): C 174.697 174.697 175.025 -0.328 RESID 15 (T): CA 61.722 61.722 59.635 2.087 RESID 15 (T): CB 70.914 70.914 71.985 -1.071 RESID 15 (T): H 8.792 8.792 9.145 -0.353 RESID 16 (Y): N 120.594 120.594 124.005 -3.411 RESID 16 (Y): HA 2.375 2.375 4.110 -1.735 RESID 16 (Y): C 176.133 176.133 176.804 -0.671 RESID 16 (Y): CA 61.408 61.408 63.047 -1.639 RESID 16 (Y): CB 36.889 36.889 38.173 -1.284 RESID 16 (Y): H 7.402 7.402 8.643 -1.241 RESID 17 (A): N 118.108 118.108 119.997 -1.889 RESID 17 (A): HA 3.509 3.509 3.772 -0.263 RESID 17 (A): C 181.575 181.575 179.609 1.966 RESID 17 (A): CA 54.732 54.732 54.784 -0.052 RESID 17 (A): CB 18.124 18.124 18.181 -0.057 RESID 17 (A): H 8.545 8.545 8.243 0.302 RESID 18 (E): N 117.696 117.696 118.953 -1.257 RESID 18 (E): HA 3.879 3.879 3.998 -0.119 RESID 18 (E): C 178.624 178.624 179.381 -0.757 RESID 18 (E): CA 58.432 58.432 58.802 -0.370 RESID 18 (E): CB 30.814 30.814 29.750 1.065 RESID 18 (E): H 7.327 7.327 7.584 -0.257 RESID 19 (A): N 124.629 124.629 122.621 2.008 RESID 19 (A): HA 3.871 3.871 4.008 -0.137 RESID 19 (A): C 177.371 177.371 178.879 -1.508 RESID 19 (A): CA 54.955 54.955 55.309 -0.354 RESID 19 (A): CB 19.893 19.893 18.234 1.659 RESID 19 (A): H 8.744 8.744 8.725 0.019 RESID 20 (K): N 117.842 117.842 117.282 0.560 RESID 20 (K): HA 3.435 3.435 3.912 -0.477 RESID 20 (K): C 178.017 178.017 177.710 0.307 RESID 20 (K): CA 60.086 60.086 58.938 1.148 RESID 20 (K): CB 33.186 33.186 32.264 0.922 RESID 20 (K): H 8.188 8.188 7.509 0.679 RESID 21 (A): N 117.564 117.564 121.288 -3.724 RESID 21 (A): HA 4.040 4.040 4.122 -0.082 RESID 21 (A): C 180.598 180.598 179.547 1.051 RESID 21 (A): CA 54.991 54.991 54.644 0.347 RESID 21 (A): CB 18.071 18.071 18.666 -0.595 RESID 21 (A): H 7.382 7.382 7.610 -0.228 RESID 22 (V): N 120.351 120.351 116.642 3.709 RESID 22 (V): HA 3.883 3.883 3.770 0.113 RESID 22 (V): C 177.921 177.921 176.477 1.444 RESID 22 (V): CA 66.242 66.242 65.472 0.770 RESID 22 (V): CB 31.136 31.136 31.699 -0.563 RESID 22 (V): H 8.203 8.203 7.468 0.735 RESID 23 (C): N 116.368 116.368 114.096 2.272 RESID 23 (C): HA 4.352 4.352 5.080 -0.729 RESID 23 (C): C 178.687 178.687 175.962 2.725 RESID 23 (C): CA 55.224 55.224 57.090 -1.866 RESID 23 (C): CB 33.542 33.542 29.462 4.080 RESID 23 (C): H 7.788 7.788 7.732 0.056 RESID 24 (E): N 120.341 120.341 119.801 0.540 RESID 24 (E): HA 4.259 4.259 3.720 0.539 RESID 24 (E): C 180.516 180.516 177.286 3.230 RESID 24 (E): CA 58.412 58.412 58.687 -0.275 RESID 24 (E): CB 28.855 28.855 28.877 -0.022 RESID 24 (E): H 8.196 8.196 9.147 -0.951 RESID 25 (F): N 124.937 124.937 121.611 3.326 RESID 25 (F): HA 4.267 4.267 4.226 0.041 RESID 25 (F): C 177.593 177.593 176.297 1.296 RESID 25 (F): CA 60.845 60.845 60.719 0.126 RESID 25 (F): CB 39.035 39.035 39.198 -0.163 RESID 25 (F): H 8.946 8.946 7.645 1.301 RESID 26 (E): N 114.486 114.486 118.918 -4.432 RESID 26 (E): HA 4.090 4.090 4.184 -0.094 RESID 26 (E): C 175.712 175.712 177.207 -1.495 RESID 26 (E): CA 56.249 56.249 56.080 0.170 RESID 26 (E): CB 29.418 29.418 28.695 0.723 RESID 26 (E): H 7.359 7.359 8.335 -0.976 RESID 27 (G): N 106.503 106.503 108.686 -2.183 RESID 27 (G): C 174.107 174.107 174.070 0.037 RESID 27 (G): CA 45.426 45.426 45.376 0.050 RESID 27 (G): H 7.695 7.695 7.717 -0.022 RESID 28 (G): N 109.515 109.515 109.148 0.367 RESID 28 (G): C 172.079 172.079 173.600 -1.521 RESID 28 (G): CA 43.788 43.788 44.156 -0.368 RESID 28 (G): H 7.745 7.745 7.985 -0.240 RESID 29 (H): N 116.220 116.220 122.816 -6.596 RESID 29 (H): HA 4.865 4.865 4.652 0.213 RESID 29 (H): C 174.118 174.118 175.502 -1.384 RESID 29 (H): CA 54.169 54.169 55.158 -0.989 RESID 29 (H): CB 33.436 33.436 32.968 0.468 RESID 29 (H): H 8.412 8.412 8.229 0.183 RESID 30 (L): N 124.046 124.046 120.462 3.584 RESID 30 (L): HA 4.912 4.912 4.346 0.566 RESID 30 (L): C 178.158 178.158 178.011 0.147 RESID 30 (L): CA 56.817 56.817 54.887 1.930 RESID 30 (L): CB 42.534 42.534 42.376 0.158 RESID 30 (L): H 9.399 9.399 8.525 0.874 RESID 31 (A): N 126.730 126.730 124.971 1.759 RESID 31 (A): HA 4.403 4.403 4.203 0.200 RESID 31 (A): C 176.879 176.879 177.522 -0.643 RESID 31 (A): CA 52.006 52.006 52.765 -0.759 RESID 31 (A): CB 19.593 19.593 19.207 0.386 RESID 31 (A): H 9.331 9.331 8.362 0.969 RESID 32 (T): N 111.206 111.206 114.527 -3.321 RESID 32 (T): HA 4.528 4.528 4.608 -0.080 RESID 32 (T): C 174.899 174.899 175.109 -0.210 RESID 32 (T): CA 59.818 59.818 58.888 0.930 RESID 32 (T): CB 70.949 70.949 71.015 -0.066 RESID 32 (T): H 8.511 8.511 7.968 0.543 RESID 33 (Y): N 121.971 121.971 122.634 -0.663 RESID 33 (Y): HA 3.745 3.745 4.095 -0.350 RESID 33 (Y): C 176.176 176.176 177.248 -1.072 RESID 33 (Y): CA 62.320 62.320 62.986 -0.666 RESID 33 (Y): CB 38.737 38.737 38.645 0.092 RESID 33 (Y): H 8.623 8.623 8.906 -0.283 RESID 34 (K): N 116.509 116.509 118.165 -1.656 RESID 34 (K): HA 3.905 3.905 4.002 -0.097 RESID 34 (K): C 180.207 180.207 179.299 0.908 RESID 34 (K): CA 59.854 59.854 59.624 0.230 RESID 34 (K): CB 32.743 32.743 32.141 0.602 RESID 34 (K): H 8.284 8.284 8.323 -0.039 RESID 35 (Q): N 119.270 119.270 118.622 0.648 RESID 35 (Q): HA 3.822 3.822 4.045 -0.223 RESID 35 (Q): C 179.050 179.050 178.614 0.436 RESID 35 (Q): CA 58.402 58.402 58.459 -0.057 RESID 35 (Q): CB 26.715 26.715 28.796 -2.081 RESID 35 (Q): H 7.747 7.747 7.762 -0.015 RESID 36 (L): N 122.992 122.992 120.883 2.109 RESID 36 (L): HA 3.891 3.891 3.731 0.160 RESID 36 (L): C 177.812 177.812 178.350 -0.538 RESID 36 (L): CA 58.166 58.166 57.843 0.324 RESID 36 (L): CB 41.981 41.981 41.630 0.350 RESID 36 (L): H 8.473 8.473 8.575 -0.102 RESID 37 (E): N 120.512 120.512 119.518 0.994 RESID 37 (E): HA 4.244 4.244 3.759 0.485 RESID 37 (E): C 177.984 177.984 178.557 -0.573 RESID 37 (E): CA 58.018 58.018 59.993 -1.975 RESID 37 (E): CB 28.236 28.236 29.307 -1.071 RESID 37 (E): H 8.526 8.526 7.914 0.612 RESID 38 (A): N 121.256 121.256 121.473 -0.217 RESID 38 (A): HA 3.995 3.995 4.143 -0.148 RESID 38 (A): C 180.513 180.513 178.942 1.571 RESID 38 (A): CA 54.968 54.968 54.536 0.432 RESID 38 (A): CB 17.792 17.792 17.959 -0.167 RESID 38 (A): H 7.806 7.806 7.674 0.132 RESID 39 (A): N 120.185 120.185 120.315 -0.130 RESID 39 (A): HA 4.164 4.164 4.397 -0.233 RESID 39 (A): C 180.063 180.063 179.661 0.402 RESID 39 (A): CA 54.064 54.064 53.697 0.367 RESID 39 (A): CB 17.883 17.883 18.790 -0.907 RESID 39 (A): H 7.495 7.495 7.368 0.127 RESID 40 (R): N 124.604 124.604 120.164 4.440 RESID 40 (R): HA 4.658 4.658 4.152 0.506 RESID 40 (R): C 180.610 180.610 178.399 2.211 RESID 40 (R): CA 58.559 58.559 58.533 0.026 RESID 40 (R): CB 30.707 30.707 29.740 0.967 RESID 40 (R): H 8.789 8.789 8.681 0.108 RESID 41 (K): N 117.810 117.810 118.549 -0.739 RESID 41 (K): HA 3.925 3.925 4.234 -0.308 RESID 41 (K): C 178.134 178.134 177.579 0.555 RESID 41 (K): CA 59.409 59.409 57.502 1.907 RESID 41 (K): CB 32.786 32.786 31.826 0.960 RESID 41 (K): H 8.267 8.267 7.576 0.691 RESID 42 (I): N 110.889 110.889 119.245 -8.356 RESID 42 (I): HA 4.581 4.581 4.155 0.426 RESID 42 (I): C 176.527 176.527 175.741 0.786 RESID 42 (I): CA 60.751 60.751 61.295 -0.544 RESID 42 (I): CB 37.739 37.739 38.355 -0.616 RESID 42 (I): H 7.263 7.263 8.184 -0.921 RESID 43 (G): N 108.366 108.366 108.904 -0.538 RESID 43 (G): C 173.880 173.880 174.140 -0.260 RESID 43 (G): CA 45.585 45.585 44.970 0.615 RESID 43 (G): H 7.816 7.816 7.570 0.246 RESID 44 (F): N 125.650 125.650 120.654 4.996 RESID 44 (F): HA 4.510 4.510 4.393 0.117 RESID 44 (F): C 171.183 171.183 174.474 -3.291 RESID 44 (F): CA 59.012 59.012 59.223 -0.211 RESID 44 (F): CB 39.986 39.986 40.123 -0.137 RESID 44 (F): H 8.003 8.003 7.663 0.340 RESID 45 (H): N 126.999 126.999 126.226 0.773 RESID 45 (H): HA 4.728 4.728 4.779 -0.051 RESID 45 (H): C 175.134 175.134 173.283 1.851 RESID 45 (H): CA 55.539 55.539 55.685 -0.146 RESID 45 (H): CB 34.586 34.586 30.955 3.631 RESID 45 (H): H 7.326 7.326 7.833 -0.507 RESID 46 (V): N 126.425 126.425 126.217 0.208 RESID 46 (V): HA 3.665 3.665 3.990 -0.325 RESID 46 (V): CA 61.647 61.647 61.385 0.262 RESID 46 (V): CB 35.141 35.141 34.868 0.273 RESID 46 (V): H 8.147 8.147 7.889 0.258 RESID 47 (C): N 127.308 127.308 127.285 0.023 RESID 47 (C): HA 4.470 4.470 4.524 -0.054 RESID 47 (C): C 172.533 172.533 173.556 -1.023 RESID 47 (C): CA 55.259 55.259 58.460 -3.201 RESID 47 (C): CB 44.867 44.867 24.781 20.086 RESID 47 (C): H 8.675 8.675 8.854 -0.179 RESID 48 (A): N 120.376 120.376 126.923 -6.547 RESID 48 (A): HA 4.278 4.278 4.343 -0.065 RESID 48 (A): C 173.936 173.936 175.318 -1.382 RESID 48 (A): CA 51.286 51.286 51.946 -0.660 RESID 48 (A): CB 19.831 19.831 20.856 -1.025 RESID 48 (A): H 6.500 6.500 7.744 -1.244 RESID 49 (A): N 130.715 130.715 125.378 5.337 RESID 49 (A): HA 3.834 3.834 4.752 -0.918 RESID 49 (A): C 176.061 176.061 176.369 -0.308 RESID 49 (A): CA 53.466 53.466 51.589 1.877 RESID 49 (A): CB 18.332 18.332 19.852 -1.520 RESID 49 (A): H 8.424 8.424 8.225 0.199 RESID 50 (G): N 107.085 107.085 109.321 -2.236 RESID 50 (G): C 170.793 170.793 172.941 -2.148 RESID 50 (G): CA 43.792 43.792 43.629 0.163 RESID 50 (G): H 8.746 8.746 8.083 0.663 RESID 51 (W): N 121.565 121.565 122.167 -0.602 RESID 51 (W): HA 4.960 4.960 4.621 0.339 RESID 51 (W): C 174.095 174.095 176.352 -2.257 RESID 51 (W): CA 58.852 58.852 57.722 1.129 RESID 51 (W): CB 32.034 32.034 28.675 3.359 RESID 51 (W): H 8.596 8.596 7.748 0.848 RESID 52 (M): N 118.713 118.713 123.593 -4.880 RESID 52 (M): HA 4.945 4.945 4.942 0.003 RESID 52 (M): C 174.575 174.575 176.418 -1.843 RESID 52 (M): CA 54.277 54.277 54.363 -0.086 RESID 52 (M): CB 39.146 39.146 35.560 3.586 RESID 52 (M): H 9.116 9.116 8.954 0.162 RESID 53 (A): N 120.116 120.116 120.348 -0.232 RESID 53 (A): HA 4.186 4.186 4.121 0.065 RESID 53 (A): C 178.250 178.250 178.427 -0.177 RESID 53 (A): CA 53.791 53.791 53.937 -0.146 RESID 53 (A): CB 19.462 19.462 18.984 0.478 RESID 53 (A): H 8.517 8.517 8.798 -0.281 RESID 54 (K): N 112.641 112.641 119.849 -7.208 RESID 54 (K): HA 3.857 3.857 3.864 -0.007 RESID 54 (K): C 175.913 175.913 176.208 -0.295 RESID 54 (K): CA 57.608 57.608 57.361 0.247 RESID 54 (K): CB 29.796 29.796 30.961 -1.165 RESID 54 (K): H 8.866 8.866 9.274 -0.408 RESID 55 (G): N 104.227 104.227 104.227 0.000 RESID 55 (G): C 173.820 173.820 173.796 0.024 RESID 55 (G): CA 45.933 45.933 44.809 1.124 RESID 55 (G): H 8.239 8.239 8.403 -0.164 RESID 56 (R): N 122.045 122.045 120.306 1.739 RESID 56 (R): HA 4.771 4.771 4.272 0.499 RESID 56 (R): C 173.828 173.828 174.815 -0.987 RESID 56 (R): CA 55.010 55.010 56.501 -1.491 RESID 56 (R): CB 31.939 31.939 31.417 0.522 RESID 56 (R): H 6.825 6.825 8.028 -1.203 RESID 57 (V): N 122.581 122.581 126.456 -3.875 RESID 57 (V): HA 4.632 4.632 4.946 -0.314 RESID 57 (V): C 173.775 173.775 173.565 0.210 RESID 57 (V): CA 59.946 59.946 59.281 0.665 RESID 57 (V): CB 35.191 35.191 34.253 0.938 RESID 57 (V): H 7.084 7.084 7.566 -0.482 RESID 58 (G): N 112.994 112.994 114.315 -1.321 RESID 58 (G): C 171.431 171.431 172.110 -0.679 RESID 58 (G): CA 46.285 46.285 45.154 1.131 RESID 58 (G): H 8.112 8.112 7.665 0.447 RESID 59 (Y): N 111.540 111.540 117.626 -6.086 RESID 59 (Y): HA 4.337 4.337 5.136 -0.799 RESID 59 (Y): CA 55.972 55.972 53.003 2.969 RESID 59 (Y): CB 34.363 34.363 38.594 -4.231 RESID 59 (Y): H 7.796 7.796 8.221 -0.425 RESID 60 (P): HA 4.497 4.497 4.784 -0.287 RESID 60 (P): CA 62.231 62.231 63.135 -0.904 RESID 60 (P): CB 33.314 33.314 32.013 1.301 RESID 61 (I): HA 4.444 4.444 4.900 -0.456 RESID 61 (I): CA 56.601 56.601 59.657 -3.057 RESID 61 (I): CB 38.417 38.417 41.611 -3.193 RESID 62 (V): HA 3.935 3.935 3.757 0.178 RESID 62 (V): CA 64.377 64.377 66.710 -2.333 RESID 62 (V): CB 34.087 34.087 31.926 2.161 RESID 62 (V): H 11.229 11.229 9.056 2.173 RESID 63 (K): N 122.578 122.578 114.442 8.136 RESID 63 (K): HA 4.753 4.753 4.490 0.263 RESID 63 (K): CA 52.473 52.473 56.425 -3.952 RESID 63 (K): CB 32.983 32.983 32.538 0.446 RESID 63 (K): H 7.501 7.501 7.748 -0.247 RESID 64 (P): HA 4.362 4.362 4.391 -0.029 RESID 64 (P): CA 63.124 63.124 63.197 -0.073 RESID 64 (P): CB 32.121 32.121 31.983 0.137 RESID 65 (G): CA 45.512 45.512 45.016 0.496 RESID 65 (G): H 8.377 8.377 8.323 0.054 RESID 66 (P): HA 4.010 4.010 4.322 -0.312 RESID 66 (P): C 177.072 177.072 177.520 -0.448 RESID 66 (P): CA 64.765 64.765 64.676 0.089 RESID 66 (P): CB 32.121 32.121 32.080 0.041 RESID 67 (N): N 114.419 114.419 116.595 -2.176 RESID 67 (N): HA 4.995 4.995 4.671 0.324 RESID 67 (N): C 173.872 173.872 174.519 -0.647 RESID 67 (N): CA 52.349 52.349 53.068 -0.719 RESID 67 (N): CB 38.955 38.955 39.463 -0.508 RESID 67 (N): H 8.330 8.330 8.878 -0.548 RESID 68 (C): N 118.995 118.995 116.087 2.908 RESID 68 (C): HA 5.034 5.034 4.704 0.330 RESID 68 (C): CA 54.247 54.247 57.247 -3.000 RESID 68 (C): CB 44.260 44.260 29.227 15.034 RESID 68 (C): H 7.327 7.327 7.674 -0.347 RESID 70 (F): HA 4.305 4.305 4.765 -0.460 RESID 70 (F): CA 58.889 58.889 58.471 0.418 RESID 70 (F): CB 36.557 36.557 39.944 -3.387 RESID 71 (G): N 105.368 105.368 109.546 -4.178 RESID 71 (G): CA 46.043 46.043 45.735 0.308 RESID 71 (G): H 7.339 7.339 8.656 -1.317 RESID 72 (K): N 120.404 120.404 116.262 4.142 RESID 72 (K): HA 4.264 4.264 4.437 -0.173 RESID 72 (K): C 175.440 175.440 174.017 1.423 RESID 72 (K): CA 56.413 56.413 55.550 0.863 RESID 72 (K): CB 33.686 33.686 32.826 0.860 RESID 72 (K): H 6.946 6.946 7.866 -0.920 RESID 73 (T): N 110.334 110.334 110.854 -0.520 RESID 73 (T): HA 4.233 4.233 4.504 -0.271 RESID 73 (T): C 173.774 173.774 175.164 -1.390 RESID 73 (T): CA 60.879 60.879 60.648 0.231 RESID 73 (T): CB 70.841 70.841 70.711 0.130 RESID 73 (T): H 7.911 7.911 8.011 -0.100 RESID 74 (G): N 109.589 109.589 109.184 0.405 RESID 74 (G): C 172.715 172.715 174.299 -1.584 RESID 74 (G): CA 43.404 43.404 45.370 -1.966 RESID 74 (G): H 7.904 7.904 8.433 -0.529 RESID 75 (I): N 120.787 120.787 117.153 3.634 RESID 75 (I): HA 4.221 4.221 3.682 0.539 RESID 75 (I): C 176.249 176.249 174.906 1.343 RESID 75 (I): CA 59.422 59.422 62.752 -3.330 RESID 75 (I): CB 36.008 36.008 37.727 -1.718 RESID 75 (I): H 8.265 8.265 7.636 0.629 RESID 76 (I): N 134.542 134.542 127.232 7.310 RESID 76 (I): HA 3.587 3.587 4.461 -0.874 RESID 76 (I): C 173.769 173.769 174.751 -0.982 RESID 76 (I): CA 59.599 59.599 60.514 -0.916 RESID 76 (I): CB 33.139 33.139 39.337 -6.198 RESID 76 (I): H 8.660 8.660 8.623 0.037 RESID 77 (D): N 126.213 126.213 128.438 -2.225 RESID 77 (D): HA 4.790 4.790 4.879 -0.089 RESID 77 (D): C 176.390 176.390 175.614 0.776 RESID 77 (D): CA 52.927 52.927 53.801 -0.874 RESID 77 (D): CB 44.224 44.224 40.734 3.490 RESID 77 (D): H 7.925 7.925 8.752 -0.827 RESID 78 (Y): N 126.424 126.424 123.254 3.170 RESID 78 (Y): HA 4.780 4.780 4.467 0.313 RESID 78 (Y): C 177.025 177.025 175.870 1.155 RESID 78 (Y): CA 54.257 54.257 57.951 -3.694 RESID 78 (Y): CB 36.513 36.513 39.236 -2.723 RESID 78 (Y): H 9.313 9.313 8.700 0.613 RESID 79 (G): N 110.776 110.776 107.510 3.266 RESID 79 (G): C 172.389 172.389 172.996 -0.607 RESID 79 (G): CA 44.317 44.317 44.349 -0.031 RESID 79 (G): H 8.880 8.880 7.742 1.138 RESID 80 (I): N 117.437 117.437 121.438 -4.001 RESID 80 (I): HA 3.897 3.897 4.230 -0.333 RESID 80 (I): C 177.495 177.495 176.237 1.258 RESID 80 (I): CA 61.293 61.293 60.705 0.588 RESID 80 (I): CB 36.412 36.412 38.019 -1.607 RESID 80 (I): H 8.189 8.189 8.258 -0.069 RESID 81 (R): N 128.585 128.585 127.598 0.987 RESID 81 (R): HA 4.367 4.367 4.540 -0.173 RESID 81 (R): CA 52.745 52.745 55.375 -2.630 RESID 81 (R): CB 27.133 27.133 31.176 -4.043 RESID 81 (R): H 8.367 8.367 8.640 -0.273 RESID 82 (L): HA 4.145 4.145 4.301 -0.156 RESID 82 (L): C 177.546 177.546 176.640 0.906 RESID 82 (L): CA 56.857 56.857 54.692 2.165 RESID 82 (L): CB 42.266 42.266 42.399 -0.133 RESID 82 (L): H 8.226 8.226 8.651 -0.425 RESID 83 (N): N 115.779 115.779 116.612 -0.833 RESID 83 (N): HA 4.913 4.913 4.682 0.231 RESID 83 (N): C 175.764 175.764 176.499 -0.735 RESID 83 (N): CA 51.627 51.627 52.426 -0.799 RESID 83 (N): CB 37.505 37.505 36.758 0.747 RESID 83 (N): H 8.628 8.628 8.510 0.118 RESID 84 (R): N 121.554 121.554 119.950 1.604 RESID 84 (R): HA 4.637 4.637 2.757 1.880 RESID 84 (R): C 177.197 177.197 177.120 0.077 RESID 84 (R): CA 56.695 56.695 58.556 -1.861 RESID 84 (R): CB 29.361 29.361 28.560 0.801 RESID 84 (R): H 8.593 8.593 7.791 0.802 RESID 85 (S): N 116.623 116.623 114.526 2.097 RESID 85 (S): HA 4.628 4.628 4.185 0.443 RESID 85 (S): C 174.403 174.403 175.144 -0.741 RESID 85 (S): CA 58.827 58.827 59.958 -1.131 RESID 85 (S): CB 62.996 62.996 63.139 -0.143 RESID 85 (S): H 8.567 8.567 8.149 0.418 RESID 86 (E): N 121.171 121.171 122.614 -1.443 RESID 86 (E): HA 3.864 3.864 4.361 -0.497 RESID 86 (E): C 174.422 174.422 175.501 -1.079 RESID 86 (E): CA 57.520 57.520 56.448 1.072 RESID 86 (E): CB 31.292 31.292 30.580 0.712 RESID 86 (E): H 7.219 7.219 8.174 -0.955 RESID 87 (R): N 118.124 118.124 119.656 -1.532 RESID 87 (R): HA 4.687 4.687 4.796 -0.109 RESID 87 (R): C 173.408 173.408 175.205 -1.797 RESID 87 (R): CA 54.387 54.387 55.751 -1.364 RESID 87 (R): CB 31.544 31.544 32.556 -1.012 RESID 87 (R): H 7.263 7.263 8.650 -1.387 RESID 88 (W): N 121.383 121.383 123.989 -2.606 RESID 88 (W): HA 4.899 4.899 4.901 -0.002 RESID 88 (W): CA 54.508 54.508 57.049 -2.541 RESID 88 (W): CB 33.610 33.610 33.228 0.382 RESID 88 (W): H 8.811 8.811 8.894 -0.083 RESID 89 (D): N 119.285 119.285 119.200 0.085 RESID 89 (D): HA 5.602 5.602 4.606 0.996 RESID 89 (D): C 173.648 173.648 174.952 -1.304 RESID 89 (D): CA 54.558 54.558 55.773 -1.216 RESID 89 (D): CB 40.438 40.438 41.210 -0.772 RESID 89 (D): H 8.552 8.552 8.353 0.199 RESID 90 (A): N 121.014 121.014 119.524 1.490 RESID 90 (A): HA 5.095 5.095 4.713 0.382 RESID 90 (A): C 175.076 175.076 175.153 -0.077 RESID 90 (A): CA 52.089 52.089 51.972 0.117 RESID 90 (A): CB 23.118 23.118 21.980 1.138 RESID 90 (A): H 8.449 8.449 8.020 0.429 RESID 91 (Y): N 118.243 118.243 118.876 -0.633 RESID 91 (Y): HA 5.072 5.072 5.098 -0.026 RESID 91 (Y): C 174.671 174.671 175.675 -1.004 RESID 91 (Y): CA 58.787 58.787 57.556 1.231 RESID 91 (Y): CB 40.686 40.686 41.560 -0.874 RESID 91 (Y): H 8.421 8.421 8.485 -0.064 RESID 92 (C): N 119.931 119.931 119.005 0.926 RESID 92 (C): HA 5.263 5.263 4.941 0.322 RESID 92 (C): C 172.698 172.698 172.804 -0.106 RESID 92 (C): CA 50.601 50.601 57.939 -7.338 RESID 92 (C): CB 37.818 37.818 31.483 6.335 RESID 92 (C): H 8.459 8.459 8.957 -0.498 RESID 93 (Y): N 120.805 120.805 123.049 -2.244 RESID 93 (Y): HA 4.903 4.903 4.810 0.093 RESID 93 (Y): C 173.902 173.902 173.442 0.460 RESID 93 (Y): CA 57.096 57.096 57.931 -0.835 RESID 93 (Y): CB 41.665 41.665 40.088 1.577 RESID 93 (Y): H 9.410 9.410 8.812 0.598 RESID 94 (N): N 124.511 124.511 126.192 -1.681 RESID 94 (N): HA 4.774 4.774 4.824 -0.050 RESID 94 (N): CA 49.599 49.599 51.521 -1.922 RESID 94 (N): CB 41.642 41.642 40.785 0.857 RESID 94 (N): H 7.832 7.832 8.455 -0.623 RESID 95 (P): HA 4.141 4.141 4.676 -0.535 RESID 95 (P): C 176.345 176.345 175.730 0.615 RESID 95 (P): CA 63.800 63.800 63.360 0.440 RESID 95 (P): CB 32.046 32.046 30.726 1.320 RESID 96 (H): N 116.009 116.009 122.152 -6.143 RESID 96 (H): HA 4.623 4.623 4.571 0.052 RESID 96 (H): C 173.999 173.999 175.653 -1.654 RESID 96 (H): CA 55.046 55.046 56.278 -1.232 RESID 96 (H): CB 28.821 28.821 31.594 -2.773 RESID 96 (H): H 8.354 8.354 8.408 -0.054 RESID 97 (A): N 123.775 123.775 124.274 -0.499 RESID 97 (A): HA 4.269 4.269 4.153 0.116 RESID 97 (A): C 176.350 176.350 177.916 -1.566 RESID 97 (A): CA 51.796 51.796 53.610 -1.814 RESID 97 (A): CB 19.648 19.648 19.112 0.536 RESID 97 (A): H 7.387 7.387 8.721 -1.334 N HA C CA CB H RESID 3 (Y): -7.970 0.116 -1.230 -0.926 -0.487 0.364 RESID 4 (H): -2.998 0.110 -1.126 -1.619 0.300 1.189 RESID 5 (R): 7.062 0.009 -2.603 -1.610 1.251 0.159 RESID 6 (E): -0.931 -0.012 1.598 -2.829 1.477 -0.313 RESID 7 (A): -3.881 -0.122 0.987 -0.506 0.748 0.278 RESID 8 (R): 0.426 -0.187 0.858 0.599 -0.970 0.205 RESID 9 (S): -4.465 -0.382 0.951 0.667 -0.937 -0.764 RESID 10 (G): -0.747 ----- -0.470 -1.180 ----- 0.081 RESID 11 (K): 4.613 0.042 1.620 1.768 1.341 -0.035 RESID 12 (Y): 7.512 -0.217 -1.212 -4.024 -3.459 1.499 RESID 13 (K): -3.366 0.344 2.020 -1.653 4.606 0.214 RESID 14 (L): 0.587 -0.044 1.458 0.945 -1.906 1.137 RESID 15 (T): 0.590 0.663 -0.328 2.087 -1.071 -0.353 RESID 16 (Y): -3.411 -1.735 -0.671 -1.639 -1.284 -1.241 RESID 17 (A): -1.889 -0.263 1.966 -0.052 -0.057 0.302 RESID 18 (E): -1.257 -0.119 -0.757 -0.370 1.065 -0.257 RESID 19 (A): 2.008 -0.137 -1.508 -0.354 1.659 0.019 RESID 20 (K): 0.560 -0.477 0.307 1.148 0.922 0.679 RESID 21 (A): -3.724 -0.082 1.051 0.347 -0.595 -0.228 RESID 22 (V): 3.709 0.113 1.444 0.770 -0.563 0.735 RESID 23 (C): 2.272 -0.729 2.725 -1.866 4.080 0.056 RESID 24 (E): 0.540 0.539 3.230 -0.275 -0.022 -0.951 RESID 25 (F): 3.326 0.041 1.296 0.126 -0.163 1.301 RESID 26 (E): -4.432 -0.094 -1.495 0.170 0.723 -0.976 RESID 27 (G): -2.183 ----- 0.037 0.050 ----- -0.022 RESID 28 (G): 0.367 ----- -1.521 -0.368 ----- -0.240 RESID 29 (H): -6.596 0.213 -1.384 -0.989 0.468 0.183 RESID 30 (L): 3.584 0.566 0.147 1.930 0.158 0.874 RESID 31 (A): 1.759 0.200 -0.643 -0.759 0.386 0.969 RESID 32 (T): -3.321 -0.080 -0.210 0.930 -0.066 0.543 RESID 33 (Y): -0.663 -0.350 -1.072 -0.666 0.092 -0.283 RESID 34 (K): -1.656 -0.097 0.908 0.230 0.602 -0.039 RESID 35 (Q): 0.648 -0.223 0.436 -0.057 -2.081 -0.015 RESID 36 (L): 2.109 0.160 -0.538 0.324 0.350 -0.102 RESID 37 (E): 0.994 0.485 -0.573 -1.975 -1.071 0.612 RESID 38 (A): -0.217 -0.148 1.571 0.432 -0.167 0.132 RESID 39 (A): -0.130 -0.233 0.402 0.367 -0.907 0.127 RESID 40 (R): 4.440 0.506 2.211 0.026 0.967 0.108 RESID 41 (K): -0.739 -0.308 0.555 1.907 0.960 0.691 RESID 42 (I): -8.356 0.426 0.786 -0.544 -0.616 -0.921 RESID 43 (G): -0.538 ----- -0.260 0.615 ----- 0.246 RESID 44 (F): 4.996 0.117 -3.291 -0.211 -0.137 0.340 RESID 45 (H): 0.773 -0.051 1.851 -0.146 3.631 -0.507 RESID 46 (V): 0.208 -0.325 ----- 0.262 0.273 0.258 RESID 47 (C): 0.023 -0.054 -1.023 -3.201 20.086 -0.179 RESID 48 (A): -6.547 -0.065 -1.382 -0.660 -1.025 -1.244 RESID 49 (A): 5.337 -0.918 -0.308 1.877 -1.520 0.199 RESID 50 (G): -2.236 ----- -2.148 0.163 ----- 0.663 RESID 51 (W): -0.602 0.339 -2.257 1.129 3.359 0.848 RESID 52 (M): -4.880 0.003 -1.843 -0.086 3.586 0.162 RESID 53 (A): -0.232 0.065 -0.177 -0.146 0.478 -0.281 RESID 54 (K): -7.208 -0.007 -0.295 0.247 -1.165 -0.408 RESID 55 (G): 0.000 ----- 0.024 1.124 ----- -0.164 RESID 56 (R): 1.739 0.499 -0.987 -1.491 0.522 -1.203 RESID 57 (V): -3.875 -0.314 0.210 0.665 0.938 -0.482 RESID 58 (G): -1.321 ----- -0.679 1.131 ----- 0.447 RESID 59 (Y): -6.086 -0.799 ----- 2.969 -4.231 -0.425 RESID 60 (P): ----- -0.287 ----- -0.904 1.301 ----- RESID 61 (I): ----- -0.456 ----- -3.057 -3.193 ----- RESID 62 (V): ----- 0.178 ----- -2.333 2.161 2.173 RESID 63 (K): 8.136 0.263 ----- -3.952 0.446 -0.247 RESID 64 (P): ----- -0.029 ----- -0.073 0.137 ----- RESID 65 (G): ----- ----- ----- 0.496 ----- 0.054 RESID 66 (P): ----- -0.312 -0.448 0.089 0.041 ----- RESID 67 (N): -2.176 0.324 -0.647 -0.719 -0.508 -0.548 RESID 68 (C): 2.908 0.330 ----- -3.000 15.034 -0.347 RESID 70 (F): ----- -0.460 ----- 0.418 -3.387 ----- RESID 71 (G): -4.178 ----- ----- 0.308 ----- -1.317 RESID 72 (K): 4.142 -0.173 1.423 0.863 0.860 -0.920 RESID 73 (T): -0.520 -0.271 -1.390 0.231 0.130 -0.100 RESID 74 (G): 0.405 ----- -1.584 -1.966 ----- -0.529 RESID 75 (I): 3.634 0.539 1.343 -3.330 -1.718 0.629 RESID 76 (I): 7.310 -0.874 -0.982 -0.916 -6.198 0.037 RESID 77 (D): -2.225 -0.089 0.776 -0.874 3.490 -0.827 RESID 78 (Y): 3.170 0.313 1.155 -3.694 -2.723 0.613 RESID 79 (G): 3.266 ----- -0.607 -0.031 ----- 1.138 RESID 80 (I): -4.001 -0.333 1.258 0.588 -1.607 -0.069 RESID 81 (R): 0.987 -0.173 ----- -2.630 -4.043 -0.273 RESID 82 (L): ----- -0.156 0.906 2.165 -0.133 -0.425 RESID 83 (N): -0.833 0.231 -0.735 -0.799 0.747 0.118 RESID 84 (R): 1.604 1.880 0.077 -1.861 0.801 0.802 RESID 85 (S): 2.097 0.443 -0.741 -1.131 -0.143 0.418 RESID 86 (E): -1.443 -0.497 -1.079 1.072 0.712 -0.955 RESID 87 (R): -1.532 -0.109 -1.797 -1.364 -1.012 -1.387 RESID 88 (W): -2.606 -0.002 ----- -2.541 0.382 -0.083 RESID 89 (D): 0.085 0.996 -1.304 -1.216 -0.772 0.199 RESID 90 (A): 1.490 0.382 -0.077 0.117 1.138 0.429 RESID 91 (Y): -0.633 -0.026 -1.004 1.231 -0.874 -0.064 RESID 92 (C): 0.926 0.322 -0.106 -7.338 6.335 -0.498 RESID 93 (Y): -2.244 0.093 0.460 -0.835 1.577 0.598 RESID 94 (N): -1.681 -0.050 ----- -1.922 0.857 -0.623 RESID 95 (P): ----- -0.535 0.615 0.440 1.320 ----- RESID 96 (H): -6.143 0.052 -1.654 -1.232 -2.773 -0.054 RESID 97 (A): -0.499 0.116 -1.566 -1.814 0.536 -1.334 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 86 Average Difference: 0.291 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 106 Average Difference: -0.009 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 81 Average Difference: 0.113 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 95 Average Difference: 0.501 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 3.345 ppm Count: 84 Average Difference: -0.455 +/- 3.334 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 89 Average Difference: -0.011 +/- 0.673 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 123.900 -1.158 RESID 2 (V): HA 5.257 5.257 4.266 0.991 RESID 2 (V): C 174.533 174.533 175.817 -1.284 RESID 2 (V): CA 60.536 60.536 62.367 -1.831 RESID 2 (V): CB 33.278 33.278 31.094 2.184 RESID 2 (V): H 8.486 8.486 7.993 0.493 RESID 3 (Y): N 120.172 120.172 125.188 -5.016 RESID 3 (Y): HA 4.964 4.964 4.944 0.020 RESID 3 (Y): C 173.399 173.399 174.255 -0.856 RESID 3 (Y): CA 56.073 56.073 55.813 0.260 RESID 3 (Y): CB 40.278 40.278 39.881 0.397 RESID 3 (Y): H 8.715 8.715 8.393 0.322 RESID 4 (H): N 121.237 121.237 120.714 0.523 RESID 4 (H): HA 4.929 4.929 4.936 -0.007 RESID 4 (H): C 172.844 172.844 175.264 -2.420 RESID 4 (H): CA 54.154 54.154 56.087 -1.933 RESID 4 (H): CB 30.961 30.961 30.600 0.361 RESID 4 (H): H 9.414 9.414 8.539 0.875 RESID 5 (R): N 128.770 128.770 126.508 2.262 RESID 5 (R): HA 4.619 4.619 4.720 -0.101 RESID 5 (R): C 172.967 172.967 174.098 -1.131 RESID 5 (R): CA 53.177 53.177 55.557 -2.380 RESID 5 (R): CB 33.832 33.832 33.005 0.827 RESID 5 (R): H 8.805 8.805 8.648 0.157 RESID 6 (E): N 121.037 121.037 123.600 -2.563 RESID 6 (E): HA 4.490 4.490 4.701 -0.211 RESID 6 (E): C 176.264 176.264 175.166 1.098 RESID 6 (E): CA 53.336 53.336 55.269 -1.933 RESID 6 (E): CB 33.133 33.133 32.549 0.584 RESID 6 (E): H 8.232 8.232 8.589 -0.357 RESID 7 (A): N 123.438 123.438 125.646 -2.208 RESID 7 (A): HA 4.215 4.215 4.207 0.008 RESID 7 (A): C 178.419 178.419 177.502 0.917 RESID 7 (A): CA 52.182 52.182 52.777 -0.595 RESID 7 (A): CB 20.128 20.128 19.322 0.806 RESID 7 (A): H 8.756 8.756 8.848 -0.092 RESID 8 (R): N 122.559 122.559 123.054 -0.495 RESID 8 (R): HA 3.998 3.998 4.164 -0.166 RESID 8 (R): C 177.448 177.448 176.701 0.747 RESID 8 (R): CA 58.660 58.660 58.139 0.521 RESID 8 (R): CB 29.406 29.406 30.240 -0.834 RESID 8 (R): H 8.945 8.945 8.724 0.221 RESID 9 (S): N 107.309 107.309 115.149 -7.840 RESID 9 (S): HA 4.261 4.261 4.441 -0.180 RESID 9 (S): C 174.411 174.411 174.241 0.170 RESID 9 (S): CA 58.081 58.081 58.520 -0.439 RESID 9 (S): CB 62.972 62.972 63.750 -0.778 RESID 9 (S): H 7.445 7.445 8.267 -0.822 RESID 10 (G): N 109.574 109.574 108.549 1.025 RESID 10 (G): C 171.580 171.580 173.025 -1.445 RESID 10 (G): CA 44.036 44.036 45.274 -1.238 RESID 10 (G): H 7.379 7.379 7.462 -0.083 RESID 11 (K): N 121.683 121.683 117.565 4.118 RESID 11 (K): HA 3.993 3.993 4.066 -0.073 RESID 11 (K): C 175.995 175.995 173.974 2.021 RESID 11 (K): CA 57.374 57.374 56.460 0.914 RESID 11 (K): CB 34.009 34.009 34.105 -0.096 RESID 11 (K): H 8.040 8.040 8.016 0.024 RESID 12 (Y): N 122.956 122.956 119.063 3.893 RESID 12 (Y): HA 3.990 3.990 4.709 -0.719 RESID 12 (Y): C 173.905 173.905 174.064 -0.159 RESID 12 (Y): CA 54.397 54.397 57.236 -2.839 RESID 12 (Y): CB 32.105 32.105 38.570 -6.465 RESID 12 (Y): H 9.830 9.830 7.830 2.000 RESID 13 (K): N 114.683 114.683 120.320 -5.637 RESID 13 (K): HA 4.577 4.577 4.540 0.037 RESID 13 (K): C 176.999 176.999 175.336 1.663 RESID 13 (K): CA 55.014 55.014 55.917 -0.903 RESID 13 (K): CB 35.021 35.021 32.898 2.123 RESID 13 (K): H 8.445 8.445 8.337 0.108 RESID 14 (L): N 123.176 123.176 123.016 0.160 RESID 14 (L): HA 5.122 5.122 4.733 0.389 RESID 14 (L): C 178.304 178.304 176.307 1.997 RESID 14 (L): CA 54.800 54.800 53.750 1.050 RESID 14 (L): CB 43.528 43.528 43.449 0.079 RESID 14 (L): H 9.479 9.479 7.706 1.773 RESID 15 (T): N 116.144 116.144 115.417 0.727 RESID 15 (T): HA 5.485 5.485 4.770 0.715 RESID 15 (T): C 174.697 174.697 175.712 -1.015 RESID 15 (T): CA 61.722 61.722 60.159 1.563 RESID 15 (T): CB 70.914 70.914 71.220 -0.306 RESID 15 (T): H 8.792 8.792 8.386 0.406 RESID 16 (Y): N 120.594 120.594 121.659 -1.065 RESID 16 (Y): HA 2.375 2.375 3.921 -1.546 RESID 16 (Y): C 176.133 176.133 177.117 -0.984 RESID 16 (Y): CA 61.408 61.408 61.614 -0.205 RESID 16 (Y): CB 36.889 36.889 36.160 0.729 RESID 16 (Y): H 7.402 7.402 8.502 -1.100 RESID 17 (A): N 118.108 118.108 120.655 -2.547 RESID 17 (A): HA 3.509 3.509 3.701 -0.192 RESID 17 (A): C 181.575 181.575 179.408 2.167 RESID 17 (A): CA 54.732 54.732 54.414 0.318 RESID 17 (A): CB 18.124 18.124 17.473 0.651 RESID 17 (A): H 8.545 8.545 6.265 2.280 RESID 18 (E): N 117.696 117.696 119.027 -1.331 RESID 18 (E): HA 3.879 3.879 3.979 -0.100 RESID 18 (E): C 178.624 178.624 178.523 0.101 RESID 18 (E): CA 58.432 58.432 58.461 -0.029 RESID 18 (E): CB 30.814 30.814 29.252 1.562 RESID 18 (E): H 7.327 7.327 7.291 0.036 RESID 19 (A): N 124.629 124.629 121.982 2.647 RESID 19 (A): HA 3.871 3.871 3.948 -0.077 RESID 19 (A): C 177.371 177.371 179.882 -2.511 RESID 19 (A): CA 54.955 54.955 55.497 -0.542 RESID 19 (A): CB 19.893 19.893 18.486 1.407 RESID 19 (A): H 8.744 8.744 8.674 0.070 RESID 20 (K): N 117.842 117.842 116.258 1.584 RESID 20 (K): HA 3.435 3.435 4.139 -0.704 RESID 20 (K): C 178.017 178.017 177.278 0.739 RESID 20 (K): CA 60.086 60.086 58.776 1.310 RESID 20 (K): CB 33.186 33.186 32.508 0.678 RESID 20 (K): H 8.188 8.188 7.772 0.416 RESID 21 (A): N 117.564 117.564 120.823 -3.259 RESID 21 (A): HA 4.040 4.040 4.217 -0.177 RESID 21 (A): C 180.598 180.598 179.466 1.132 RESID 21 (A): CA 54.991 54.991 54.620 0.371 RESID 21 (A): CB 18.071 18.071 19.038 -0.967 RESID 21 (A): H 7.382 7.382 7.496 -0.114 RESID 22 (V): N 120.351 120.351 114.099 6.252 RESID 22 (V): HA 3.883 3.883 3.881 0.002 RESID 22 (V): C 177.921 177.921 176.724 1.197 RESID 22 (V): CA 66.242 66.242 64.114 2.128 RESID 22 (V): CB 31.136 31.136 31.166 -0.030 RESID 22 (V): H 8.203 8.203 7.656 0.547 RESID 23 (C): N 116.368 116.368 119.099 -2.731 RESID 23 (C): HA 4.352 4.352 4.624 -0.272 RESID 23 (C): C 178.687 178.687 174.178 4.509 RESID 23 (C): CA 55.224 55.224 59.069 -3.845 RESID 23 (C): CB 33.542 33.542 30.130 3.412 RESID 23 (C): H 7.788 7.788 7.841 -0.053 RESID 24 (E): N 120.341 120.341 116.943 3.398 RESID 24 (E): HA 4.259 4.259 4.124 0.135 RESID 24 (E): C 180.516 180.516 178.193 2.323 RESID 24 (E): CA 58.412 58.412 58.527 -0.115 RESID 24 (E): CB 28.855 28.855 28.941 -0.086 RESID 24 (E): H 8.196 8.196 8.832 -0.636 RESID 25 (F): N 124.937 124.937 120.173 4.764 RESID 25 (F): HA 4.267 4.267 4.240 0.027 RESID 25 (F): C 177.593 177.593 176.317 1.276 RESID 25 (F): CA 60.845 60.845 60.713 0.132 RESID 25 (F): CB 39.035 39.035 39.370 -0.335 RESID 25 (F): H 8.946 8.946 8.397 0.549 RESID 26 (E): N 114.486 114.486 118.774 -4.288 RESID 26 (E): HA 4.090 4.090 4.227 -0.137 RESID 26 (E): C 175.712 175.712 177.243 -1.531 RESID 26 (E): CA 56.249 56.249 56.144 0.105 RESID 26 (E): CB 29.418 29.418 28.666 0.752 RESID 26 (E): H 7.359 7.359 8.346 -0.987 RESID 27 (G): N 106.503 106.503 108.664 -2.161 RESID 27 (G): C 174.107 174.107 174.824 -0.717 RESID 27 (G): CA 45.426 45.426 44.625 0.801 RESID 27 (G): H 7.695 7.695 7.856 -0.161 RESID 28 (G): N 109.515 109.515 106.420 3.095 RESID 28 (G): C 172.079 172.079 173.336 -1.257 RESID 28 (G): CA 43.788 43.788 44.299 -0.511 RESID 28 (G): H 7.745 7.745 7.959 -0.214 RESID 29 (H): N 116.220 116.220 116.677 -0.457 RESID 29 (H): HA 4.865 4.865 4.806 0.059 RESID 29 (H): C 174.118 174.118 173.489 0.629 RESID 29 (H): CA 54.169 54.169 54.650 -0.481 RESID 29 (H): CB 33.436 33.436 30.107 3.329 RESID 29 (H): H 8.412 8.412 8.442 -0.030 RESID 30 (L): N 124.046 124.046 124.081 -0.035 RESID 30 (L): HA 4.912 4.912 4.195 0.717 RESID 30 (L): C 178.158 178.158 177.884 0.274 RESID 30 (L): CA 56.817 56.817 55.920 0.897 RESID 30 (L): CB 42.534 42.534 41.822 0.712 RESID 30 (L): H 9.399 9.399 8.728 0.671 RESID 31 (A): N 126.730 126.730 126.004 0.726 RESID 31 (A): HA 4.403 4.403 4.576 -0.173 RESID 31 (A): C 176.879 176.879 177.533 -0.654 RESID 31 (A): CA 52.006 52.006 51.854 0.152 RESID 31 (A): CB 19.593 19.593 20.062 -0.469 RESID 31 (A): H 9.331 9.331 8.207 1.124 RESID 32 (T): N 111.206 111.206 113.612 -2.406 RESID 32 (T): HA 4.528 4.528 4.701 -0.173 RESID 32 (T): C 174.899 174.899 174.692 0.207 RESID 32 (T): CA 59.818 59.818 59.536 0.282 RESID 32 (T): CB 70.949 70.949 71.959 -1.010 RESID 32 (T): H 8.511 8.511 7.736 0.775 RESID 33 (Y): N 121.971 121.971 122.110 -0.139 RESID 33 (Y): HA 3.745 3.745 4.077 -0.332 RESID 33 (Y): C 176.176 176.176 176.762 -0.586 RESID 33 (Y): CA 62.320 62.320 62.424 -0.104 RESID 33 (Y): CB 38.737 38.737 38.731 0.006 RESID 33 (Y): H 8.623 8.623 8.986 -0.363 RESID 34 (K): N 116.509 116.509 118.930 -2.421 RESID 34 (K): HA 3.905 3.905 3.970 -0.065 RESID 34 (K): C 180.207 180.207 178.679 1.528 RESID 34 (K): CA 59.854 59.854 59.593 0.261 RESID 34 (K): CB 32.743 32.743 32.313 0.430 RESID 34 (K): H 8.284 8.284 7.794 0.490 RESID 35 (Q): N 119.270 119.270 118.879 0.391 RESID 35 (Q): HA 3.822 3.822 3.985 -0.163 RESID 35 (Q): C 179.050 179.050 178.758 0.292 RESID 35 (Q): CA 58.402 58.402 58.394 0.008 RESID 35 (Q): CB 26.715 26.715 28.779 -2.064 RESID 35 (Q): H 7.747 7.747 7.679 0.068 RESID 36 (L): N 122.992 122.992 120.117 2.875 RESID 36 (L): HA 3.891 3.891 3.705 0.186 RESID 36 (L): C 177.812 177.812 178.328 -0.516 RESID 36 (L): CA 58.166 58.166 57.858 0.308 RESID 36 (L): CB 41.981 41.981 41.641 0.340 RESID 36 (L): H 8.473 8.473 8.759 -0.286 RESID 37 (E): N 120.512 120.512 119.087 1.425 RESID 37 (E): HA 4.244 4.244 3.777 0.467 RESID 37 (E): C 177.984 177.984 178.217 -0.233 RESID 37 (E): CA 58.018 58.018 59.370 -1.353 RESID 37 (E): CB 28.236 28.236 29.382 -1.146 RESID 37 (E): H 8.526 8.526 7.593 0.933 RESID 38 (A): N 121.256 121.256 120.027 1.229 RESID 38 (A): HA 3.995 3.995 4.236 -0.241 RESID 38 (A): C 180.513 180.513 178.321 2.192 RESID 38 (A): CA 54.968 54.968 53.895 1.073 RESID 38 (A): CB 17.792 17.792 18.196 -0.404 RESID 38 (A): H 7.806 7.806 7.261 0.544 RESID 39 (A): N 120.185 120.185 120.540 -0.355 RESID 39 (A): HA 4.164 4.164 4.145 0.019 RESID 39 (A): C 180.063 180.063 179.977 0.086 RESID 39 (A): CA 54.064 54.064 54.260 -0.196 RESID 39 (A): CB 17.883 17.883 18.354 -0.471 RESID 39 (A): H 7.495 7.495 7.167 0.328 RESID 40 (R): N 124.604 124.604 118.274 6.330 RESID 40 (R): HA 4.658 4.658 4.223 0.435 RESID 40 (R): C 180.610 180.610 179.268 1.342 RESID 40 (R): CA 58.559 58.559 58.091 0.468 RESID 40 (R): CB 30.707 30.707 29.582 1.125 RESID 40 (R): H 8.789 8.789 7.911 0.878 RESID 41 (K): N 117.810 117.810 119.119 -1.309 RESID 41 (K): HA 3.925 3.925 4.177 -0.252 RESID 41 (K): C 178.134 178.134 177.837 0.297 RESID 41 (K): CA 59.409 59.409 58.591 0.818 RESID 41 (K): CB 32.786 32.786 32.075 0.711 RESID 41 (K): H 8.267 8.267 7.735 0.532 RESID 42 (I): N 110.889 110.889 118.374 -7.485 RESID 42 (I): HA 4.581 4.581 4.199 0.382 RESID 42 (I): C 176.527 176.527 176.420 0.107 RESID 42 (I): CA 60.751 60.751 61.252 -0.500 RESID 42 (I): CB 37.739 37.739 38.053 -0.314 RESID 42 (I): H 7.263 7.263 7.712 -0.449 RESID 43 (G): N 108.366 108.366 108.972 -0.606 RESID 43 (G): C 173.880 173.880 174.337 -0.457 RESID 43 (G): CA 45.585 45.585 45.101 0.484 RESID 43 (G): H 7.816 7.816 7.871 -0.055 RESID 44 (F): N 125.650 125.650 121.693 3.957 RESID 44 (F): HA 4.510 4.510 4.543 -0.033 RESID 44 (F): C 171.183 171.183 174.525 -3.342 RESID 44 (F): CA 59.012 59.012 58.845 0.167 RESID 44 (F): CB 39.986 39.986 40.208 -0.222 RESID 44 (F): H 8.003 8.003 7.612 0.391 RESID 45 (H): N 126.999 126.999 127.674 -0.675 RESID 45 (H): HA 4.728 4.728 4.584 0.144 RESID 45 (H): C 175.134 175.134 172.904 2.230 RESID 45 (H): CA 55.539 55.539 55.621 -0.082 RESID 45 (H): CB 34.586 34.586 31.321 3.265 RESID 45 (H): H 7.326 7.326 7.930 -0.604 RESID 46 (V): N 126.425 126.425 126.089 0.336 RESID 46 (V): HA 3.665 3.665 3.891 -0.226 RESID 46 (V): CA 61.647 61.647 60.526 1.121 RESID 46 (V): CB 35.141 35.141 34.073 1.068 RESID 46 (V): H 8.147 8.147 7.712 0.435 RESID 47 (C): N 127.308 127.308 128.647 -1.339 RESID 47 (C): HA 4.470 4.470 4.571 -0.101 RESID 47 (C): C 172.533 172.533 173.788 -1.255 RESID 47 (C): CA 55.259 55.259 58.078 -2.819 RESID 47 (C): CB 44.867 44.867 25.154 19.713 RESID 47 (C): H 8.675 8.675 8.473 0.202 RESID 48 (A): N 120.376 120.376 128.268 -7.892 RESID 48 (A): HA 4.278 4.278 4.511 -0.233 RESID 48 (A): C 173.936 173.936 174.924 -0.988 RESID 48 (A): CA 51.286 51.286 52.047 -0.761 RESID 48 (A): CB 19.831 19.831 21.719 -1.888 RESID 48 (A): H 6.500 6.500 8.001 -1.501 RESID 49 (A): N 130.715 130.715 125.708 5.007 RESID 49 (A): HA 3.834 3.834 4.680 -0.846 RESID 49 (A): C 176.061 176.061 176.977 -0.916 RESID 49 (A): CA 53.466 53.466 51.350 2.116 RESID 49 (A): CB 18.332 18.332 19.142 -0.810 RESID 49 (A): H 8.424 8.424 8.421 0.003 RESID 50 (G): N 107.085 107.085 110.050 -2.965 RESID 50 (G): C 170.793 170.793 172.180 -1.387 RESID 50 (G): CA 43.792 43.792 43.900 -0.108 RESID 50 (G): H 8.746 8.746 7.763 0.983 RESID 51 (W): N 121.565 121.565 122.546 -0.981 RESID 51 (W): HA 4.960 4.960 4.626 0.334 RESID 51 (W): C 174.095 174.095 175.721 -1.626 RESID 51 (W): CA 58.852 58.852 58.082 0.770 RESID 51 (W): CB 32.034 32.034 30.806 1.228 RESID 51 (W): H 8.596 8.596 8.005 0.591 RESID 52 (M): N 118.713 118.713 117.758 0.955 RESID 52 (M): HA 4.945 4.945 4.952 -0.007 RESID 52 (M): C 174.575 174.575 175.017 -0.442 RESID 52 (M): CA 54.277 54.277 53.770 0.507 RESID 52 (M): CB 39.146 39.146 37.553 1.593 RESID 52 (M): H 9.116 9.116 7.984 1.132 RESID 53 (A): N 120.116 120.116 122.668 -2.552 RESID 53 (A): HA 4.186 4.186 4.062 0.124 RESID 53 (A): C 178.250 178.250 178.775 -0.525 RESID 53 (A): CA 53.791 53.791 54.130 -0.339 RESID 53 (A): CB 19.462 19.462 18.897 0.565 RESID 53 (A): H 8.517 8.517 8.739 -0.222 RESID 54 (K): N 112.641 112.641 119.656 -7.015 RESID 54 (K): HA 3.857 3.857 3.822 0.035 RESID 54 (K): C 175.913 175.913 176.612 -0.699 RESID 54 (K): CA 57.608 57.608 57.385 0.223 RESID 54 (K): CB 29.796 29.796 30.768 -0.972 RESID 54 (K): H 8.866 8.866 9.005 -0.139 RESID 55 (G): N 104.227 104.227 105.220 -0.993 RESID 55 (G): C 173.820 173.820 173.631 0.189 RESID 55 (G): CA 45.933 45.933 45.295 0.638 RESID 55 (G): H 8.239 8.239 8.618 -0.379 RESID 56 (R): N 122.045 122.045 119.543 2.502 RESID 56 (R): HA 4.771 4.771 4.438 0.333 RESID 56 (R): C 173.828 173.828 174.384 -0.556 RESID 56 (R): CA 55.010 55.010 57.130 -2.120 RESID 56 (R): CB 31.939 31.939 31.566 0.373 RESID 56 (R): H 6.825 6.825 8.174 -1.349 RESID 57 (V): N 122.581 122.581 122.222 0.359 RESID 57 (V): HA 4.632 4.632 4.684 -0.052 RESID 57 (V): C 173.775 173.775 173.865 -0.090 RESID 57 (V): CA 59.946 59.946 59.469 0.477 RESID 57 (V): CB 35.191 35.191 35.520 -0.329 RESID 57 (V): H 7.084 7.084 8.034 -0.950 RESID 58 (G): N 112.994 112.994 111.038 1.956 RESID 58 (G): C 171.431 171.431 172.303 -0.872 RESID 58 (G): CA 46.285 46.285 45.565 0.720 RESID 58 (G): H 8.112 8.112 7.755 0.357 RESID 59 (Y): N 111.540 111.540 118.127 -6.587 RESID 59 (Y): HA 4.337 4.337 4.961 -0.624 RESID 59 (Y): CA 55.972 55.972 54.684 1.288 RESID 59 (Y): CB 34.363 34.363 37.774 -3.411 RESID 59 (Y): H 7.796 7.796 8.701 -0.905 RESID 60 (P): HA 4.497 4.497 4.447 0.050 RESID 60 (P): CA 62.231 62.231 63.186 -0.955 RESID 60 (P): CB 33.314 33.314 31.512 1.802 RESID 61 (I): HA 4.444 4.444 4.667 -0.223 RESID 61 (I): CA 56.601 56.601 59.301 -2.700 RESID 61 (I): CB 38.417 38.417 42.093 -3.676 RESID 62 (V): HA 3.935 3.935 3.875 0.060 RESID 62 (V): CA 64.377 64.377 65.850 -1.473 RESID 62 (V): CB 34.087 34.087 31.496 2.591 RESID 62 (V): H 11.229 11.229 8.608 2.621 RESID 63 (K): N 122.578 122.578 114.878 7.700 RESID 63 (K): HA 4.753 4.753 4.591 0.162 RESID 63 (K): CA 52.473 52.473 56.402 -3.929 RESID 63 (K): CB 32.983 32.983 31.168 1.815 RESID 63 (K): H 7.501 7.501 7.844 -0.343 RESID 64 (P): HA 4.362 4.362 4.382 -0.020 RESID 64 (P): CA 63.124 63.124 62.906 0.218 RESID 64 (P): CB 32.121 32.121 31.843 0.278 RESID 65 (G): CA 45.512 45.512 45.240 0.272 RESID 65 (G): H 8.377 8.377 8.314 0.063 RESID 66 (P): HA 4.010 4.010 4.322 -0.312 RESID 66 (P): C 177.072 177.072 177.775 -0.703 RESID 66 (P): CA 64.765 64.765 64.132 0.633 RESID 66 (P): CB 32.121 32.121 32.137 -0.016 RESID 67 (N): N 114.419 114.419 117.959 -3.540 RESID 67 (N): HA 4.995 4.995 4.619 0.376 RESID 67 (N): C 173.872 173.872 174.417 -0.545 RESID 67 (N): CA 52.349 52.349 52.993 -0.644 RESID 67 (N): CB 38.955 38.955 38.820 0.135 RESID 67 (N): H 8.330 8.330 8.478 -0.148 RESID 68 (C): N 118.995 118.995 112.954 6.041 RESID 68 (C): HA 5.034 5.034 4.408 0.626 RESID 68 (C): CA 54.247 54.247 58.362 -4.115 RESID 68 (C): CB 44.260 44.260 29.372 14.888 RESID 68 (C): H 7.327 7.327 7.425 -0.098 RESID 70 (F): HA 4.305 4.305 4.234 0.071 RESID 70 (F): CA 58.889 58.889 59.028 -0.139 RESID 70 (F): CB 36.557 36.557 38.198 -1.641 RESID 71 (G): N 105.368 105.368 108.416 -3.048 RESID 71 (G): CA 46.043 46.043 45.588 0.455 RESID 71 (G): H 7.339 7.339 8.196 -0.857 RESID 72 (K): N 120.404 120.404 117.101 3.303 RESID 72 (K): HA 4.264 4.264 4.342 -0.078 RESID 72 (K): C 175.440 175.440 174.569 0.871 RESID 72 (K): CA 56.413 56.413 55.561 0.852 RESID 72 (K): CB 33.686 33.686 33.034 0.652 RESID 72 (K): H 6.946 6.946 7.710 -0.764 RESID 73 (T): N 110.334 110.334 111.747 -1.413 RESID 73 (T): HA 4.233 4.233 4.444 -0.211 RESID 73 (T): C 173.774 173.774 175.257 -1.483 RESID 73 (T): CA 60.879 60.879 61.222 -0.343 RESID 73 (T): CB 70.841 70.841 69.853 0.988 RESID 73 (T): H 7.911 7.911 8.100 -0.189 RESID 74 (G): N 109.589 109.589 110.996 -1.407 RESID 74 (G): C 172.715 172.715 173.133 -0.418 RESID 74 (G): CA 43.404 43.404 44.614 -1.210 RESID 74 (G): H 7.904 7.904 7.984 -0.080 RESID 75 (I): N 120.787 120.787 123.324 -2.537 RESID 75 (I): HA 4.221 4.221 4.345 -0.123 RESID 75 (I): C 176.249 176.249 175.842 0.407 RESID 75 (I): CA 59.422 59.422 60.647 -1.225 RESID 75 (I): CB 36.008 36.008 38.607 -2.599 RESID 75 (I): H 8.265 8.265 8.254 0.011 RESID 76 (I): N 134.542 134.542 128.147 6.395 RESID 76 (I): HA 3.587 3.587 4.311 -0.724 RESID 76 (I): C 173.769 173.769 175.283 -1.514 RESID 76 (I): CA 59.599 59.599 60.612 -1.013 RESID 76 (I): CB 33.139 33.139 39.201 -6.062 RESID 76 (I): H 8.660 8.660 8.576 0.084 RESID 77 (D): N 126.213 126.213 128.800 -2.587 RESID 77 (D): HA 4.790 4.790 4.723 0.067 RESID 77 (D): C 176.390 176.390 175.224 1.166 RESID 77 (D): CA 52.927 52.927 54.686 -1.759 RESID 77 (D): CB 44.224 44.224 40.731 3.493 RESID 77 (D): H 7.925 7.925 8.724 -0.799 RESID 78 (Y): N 126.424 126.424 125.977 0.447 RESID 78 (Y): HA 4.780 4.780 4.693 0.087 RESID 78 (Y): C 177.025 177.025 174.377 2.648 RESID 78 (Y): CA 54.257 54.257 57.463 -3.206 RESID 78 (Y): CB 36.513 36.513 39.718 -3.205 RESID 78 (Y): H 9.313 9.313 8.005 1.308 RESID 79 (G): N 110.776 110.776 107.335 3.441 RESID 79 (G): C 172.389 172.389 174.147 -1.758 RESID 79 (G): CA 44.317 44.317 43.043 1.274 RESID 79 (G): H 8.880 8.880 7.528 1.352 RESID 80 (I): N 117.437 117.437 118.650 -1.213 RESID 80 (I): HA 3.897 3.897 3.712 0.185 RESID 80 (I): C 177.495 177.495 175.854 1.641 RESID 80 (I): CA 61.293 61.293 62.136 -0.843 RESID 80 (I): CB 36.412 36.412 35.467 0.945 RESID 80 (I): H 8.189 8.189 8.437 -0.248 RESID 81 (R): N 128.585 128.585 119.988 8.597 RESID 81 (R): HA 4.367 4.367 4.211 0.156 RESID 81 (R): CA 52.745 52.745 55.841 -3.096 RESID 81 (R): CB 27.133 27.133 31.199 -4.066 RESID 81 (R): H 8.367 8.367 8.054 0.313 RESID 82 (L): HA 4.145 4.145 4.156 -0.011 RESID 82 (L): C 177.546 177.546 177.780 -0.234 RESID 82 (L): CA 56.857 56.857 56.806 0.051 RESID 82 (L): CB 42.266 42.266 41.556 0.710 RESID 82 (L): H 8.226 8.226 8.586 -0.360 RESID 83 (N): N 115.779 115.779 114.057 1.722 RESID 83 (N): HA 4.913 4.913 4.748 0.165 RESID 83 (N): C 175.764 175.764 176.317 -0.553 RESID 83 (N): CA 51.627 51.627 52.432 -0.805 RESID 83 (N): CB 37.505 37.505 37.723 -0.218 RESID 83 (N): H 8.628 8.628 8.184 0.444 RESID 84 (R): N 121.554 121.554 119.748 1.806 RESID 84 (R): HA 4.637 4.637 3.851 0.786 RESID 84 (R): C 177.197 177.197 176.137 1.060 RESID 84 (R): CA 56.695 56.695 58.196 -1.501 RESID 84 (R): CB 29.361 29.361 29.341 0.020 RESID 84 (R): H 8.593 8.593 7.517 1.076 RESID 85 (S): N 116.623 116.623 112.396 4.227 RESID 85 (S): HA 4.628 4.628 4.612 0.016 RESID 85 (S): C 174.403 174.403 174.995 -0.592 RESID 85 (S): CA 58.827 58.827 58.728 0.099 RESID 85 (S): CB 62.996 62.996 63.362 -0.366 RESID 85 (S): H 8.567 8.567 8.083 0.484 RESID 86 (E): N 121.171 121.171 121.412 -0.241 RESID 86 (E): HA 3.864 3.864 4.542 -0.678 RESID 86 (E): C 174.422 174.422 175.194 -0.772 RESID 86 (E): CA 57.520 57.520 56.788 0.732 RESID 86 (E): CB 31.292 31.292 31.167 0.125 RESID 86 (E): H 7.219 7.219 8.361 -1.142 RESID 87 (R): N 118.124 118.124 118.066 0.058 RESID 87 (R): HA 4.687 4.687 4.890 -0.203 RESID 87 (R): C 173.408 173.408 174.734 -1.326 RESID 87 (R): CA 54.387 54.387 55.304 -0.917 RESID 87 (R): CB 31.544 31.544 32.251 -0.707 RESID 87 (R): H 7.263 7.263 8.583 -1.320 RESID 88 (W): N 121.383 121.383 122.415 -1.032 RESID 88 (W): HA 4.899 4.899 4.908 -0.009 RESID 88 (W): CA 54.508 54.508 57.315 -2.807 RESID 88 (W): CB 33.610 33.610 31.494 2.116 RESID 88 (W): H 8.811 8.811 9.097 -0.286 RESID 89 (D): N 119.285 119.285 119.352 -0.067 RESID 89 (D): HA 5.602 5.602 4.676 0.926 RESID 89 (D): C 173.648 173.648 175.311 -1.663 RESID 89 (D): CA 54.558 54.558 54.922 -0.364 RESID 89 (D): CB 40.438 40.438 42.114 -1.676 RESID 89 (D): H 8.552 8.552 8.434 0.118 RESID 90 (A): N 121.014 121.014 118.727 2.287 RESID 90 (A): HA 5.095 5.095 4.651 0.444 RESID 90 (A): C 175.076 175.076 175.300 -0.224 RESID 90 (A): CA 52.089 52.089 51.820 0.269 RESID 90 (A): CB 23.118 23.118 21.604 1.514 RESID 90 (A): H 8.449 8.449 7.789 0.660 RESID 91 (Y): N 118.243 118.243 119.736 -1.493 RESID 91 (Y): HA 5.072 5.072 4.834 0.238 RESID 91 (Y): C 174.671 174.671 174.905 -0.234 RESID 91 (Y): CA 58.787 58.787 57.925 0.862 RESID 91 (Y): CB 40.686 40.686 40.420 0.266 RESID 91 (Y): H 8.421 8.421 7.955 0.466 RESID 92 (C): N 119.931 119.931 121.609 -1.678 RESID 92 (C): HA 5.263 5.263 5.146 0.117 RESID 92 (C): C 172.698 172.698 172.767 -0.069 RESID 92 (C): CA 50.601 50.601 57.686 -7.085 RESID 92 (C): CB 37.818 37.818 31.009 6.809 RESID 92 (C): H 8.459 8.459 9.006 -0.547 RESID 93 (Y): N 120.805 120.805 119.751 1.054 RESID 93 (Y): HA 4.903 4.903 5.016 -0.113 RESID 93 (Y): C 173.902 173.902 173.205 0.697 RESID 93 (Y): CA 57.096 57.096 57.545 -0.450 RESID 93 (Y): CB 41.665 41.665 42.215 -0.550 RESID 93 (Y): H 9.410 9.410 8.777 0.633 RESID 94 (N): N 124.511 124.511 120.926 3.585 RESID 94 (N): HA 4.774 4.774 5.164 -0.390 RESID 94 (N): CA 49.599 49.599 50.118 -0.519 RESID 94 (N): CB 41.642 41.642 41.298 0.344 RESID 94 (N): H 7.832 7.832 7.148 0.684 RESID 95 (P): HA 4.141 4.141 4.516 -0.375 RESID 95 (P): C 176.345 176.345 176.190 0.155 RESID 95 (P): CA 63.800 63.800 63.803 -0.003 RESID 95 (P): CB 32.046 32.046 31.458 0.588 RESID 96 (H): N 116.009 116.009 118.833 -2.824 RESID 96 (H): HA 4.623 4.623 4.573 0.050 RESID 96 (H): C 173.999 173.999 173.259 0.740 RESID 96 (H): CA 55.046 55.046 56.119 -1.073 RESID 96 (H): CB 28.821 28.821 30.625 -1.804 RESID 96 (H): H 8.354 8.354 8.462 -0.108 RESID 97 (A): N 123.775 123.775 126.620 -2.845 RESID 97 (A): HA 4.269 4.269 4.069 0.200 RESID 97 (A): C 176.350 176.350 176.401 -0.051 RESID 97 (A): CA 51.796 51.796 52.670 -0.874 RESID 97 (A): CB 19.648 19.648 19.169 0.479 RESID 97 (A): H 7.387 7.387 8.222 -0.835 N HA C CA CB H RESID 3 (Y): -5.016 0.020 -0.856 0.260 0.397 0.322 RESID 4 (H): 0.523 -0.007 -2.420 -1.933 0.361 0.875 RESID 5 (R): 2.262 -0.101 -1.131 -2.380 0.827 0.157 RESID 6 (E): -2.563 -0.211 1.098 -1.933 0.584 -0.357 RESID 7 (A): -2.208 0.008 0.917 -0.595 0.806 -0.092 RESID 8 (R): -0.495 -0.166 0.747 0.521 -0.834 0.221 RESID 9 (S): -7.840 -0.180 0.170 -0.439 -0.778 -0.822 RESID 10 (G): 1.025 ----- -1.445 -1.238 ----- -0.083 RESID 11 (K): 4.118 -0.073 2.021 0.914 -0.096 0.024 RESID 12 (Y): 3.893 -0.719 -0.159 -2.839 -6.465 2.000 RESID 13 (K): -5.637 0.037 1.663 -0.903 2.123 0.108 RESID 14 (L): 0.160 0.389 1.997 1.050 0.079 1.773 RESID 15 (T): 0.727 0.715 -1.015 1.563 -0.306 0.406 RESID 16 (Y): -1.065 -1.546 -0.984 -0.205 0.729 -1.100 RESID 17 (A): -2.547 -0.192 2.167 0.318 0.651 2.280 RESID 18 (E): -1.331 -0.100 0.101 -0.029 1.562 0.036 RESID 19 (A): 2.647 -0.077 -2.511 -0.542 1.407 0.070 RESID 20 (K): 1.584 -0.704 0.739 1.310 0.678 0.416 RESID 21 (A): -3.259 -0.177 1.132 0.371 -0.967 -0.114 RESID 22 (V): 6.252 0.002 1.197 2.128 -0.030 0.547 RESID 23 (C): -2.731 -0.272 4.509 -3.845 3.412 -0.053 RESID 24 (E): 3.398 0.135 2.323 -0.115 -0.086 -0.636 RESID 25 (F): 4.764 0.027 1.276 0.132 -0.335 0.549 RESID 26 (E): -4.288 -0.137 -1.531 0.105 0.752 -0.987 RESID 27 (G): -2.161 ----- -0.717 0.801 ----- -0.161 RESID 28 (G): 3.095 ----- -1.257 -0.511 ----- -0.214 RESID 29 (H): -0.457 0.059 0.629 -0.481 3.329 -0.030 RESID 30 (L): -0.035 0.717 0.274 0.897 0.712 0.671 RESID 31 (A): 0.726 -0.173 -0.654 0.152 -0.469 1.124 RESID 32 (T): -2.406 -0.173 0.207 0.282 -1.010 0.775 RESID 33 (Y): -0.139 -0.332 -0.586 -0.104 0.006 -0.363 RESID 34 (K): -2.421 -0.065 1.528 0.261 0.430 0.490 RESID 35 (Q): 0.391 -0.163 0.292 0.008 -2.064 0.068 RESID 36 (L): 2.875 0.186 -0.516 0.308 0.340 -0.286 RESID 37 (E): 1.425 0.467 -0.233 -1.353 -1.146 0.933 RESID 38 (A): 1.229 -0.241 2.192 1.073 -0.404 0.544 RESID 39 (A): -0.355 0.019 0.086 -0.196 -0.471 0.328 RESID 40 (R): 6.330 0.435 1.342 0.468 1.125 0.878 RESID 41 (K): -1.309 -0.252 0.297 0.818 0.711 0.532 RESID 42 (I): -7.485 0.382 0.107 -0.500 -0.314 -0.449 RESID 43 (G): -0.606 ----- -0.457 0.484 ----- -0.055 RESID 44 (F): 3.957 -0.033 -3.342 0.167 -0.222 0.391 RESID 45 (H): -0.675 0.144 2.230 -0.082 3.265 -0.604 RESID 46 (V): 0.336 -0.226 ----- 1.121 1.068 0.435 RESID 47 (C): -1.339 -0.101 -1.255 -2.819 19.713 0.202 RESID 48 (A): -7.892 -0.233 -0.988 -0.761 -1.888 -1.501 RESID 49 (A): 5.007 -0.846 -0.916 2.116 -0.810 0.003 RESID 50 (G): -2.965 ----- -1.387 -0.108 ----- 0.983 RESID 51 (W): -0.981 0.334 -1.626 0.770 1.228 0.591 RESID 52 (M): 0.955 -0.007 -0.442 0.507 1.593 1.132 RESID 53 (A): -2.552 0.124 -0.525 -0.339 0.565 -0.222 RESID 54 (K): -7.015 0.035 -0.699 0.223 -0.972 -0.139 RESID 55 (G): -0.993 ----- 0.189 0.638 ----- -0.379 RESID 56 (R): 2.502 0.333 -0.556 -2.120 0.373 -1.349 RESID 57 (V): 0.359 -0.052 -0.090 0.477 -0.329 -0.950 RESID 58 (G): 1.956 ----- -0.872 0.720 ----- 0.357 RESID 59 (Y): -6.587 -0.624 ----- 1.288 -3.411 -0.905 RESID 60 (P): ----- 0.050 ----- -0.955 1.802 ----- RESID 61 (I): ----- -0.223 ----- -2.700 -3.676 ----- RESID 62 (V): ----- 0.060 ----- -1.473 2.591 2.621 RESID 63 (K): 7.700 0.162 ----- -3.929 1.815 -0.343 RESID 64 (P): ----- -0.020 ----- 0.218 0.278 ----- RESID 65 (G): ----- ----- ----- 0.272 ----- 0.063 RESID 66 (P): ----- -0.312 -0.703 0.633 -0.016 ----- RESID 67 (N): -3.540 0.376 -0.545 -0.644 0.135 -0.148 RESID 68 (C): 6.041 0.626 ----- -4.115 14.888 -0.098 RESID 70 (F): ----- 0.071 ----- -0.139 -1.641 ----- RESID 71 (G): -3.048 ----- ----- 0.455 ----- -0.857 RESID 72 (K): 3.303 -0.078 0.871 0.852 0.652 -0.764 RESID 73 (T): -1.413 -0.211 -1.483 -0.343 0.988 -0.189 RESID 74 (G): -1.407 ----- -0.418 -1.210 ----- -0.080 RESID 75 (I): -2.537 -0.123 0.407 -1.225 -2.599 0.011 RESID 76 (I): 6.395 -0.724 -1.514 -1.013 -6.062 0.084 RESID 77 (D): -2.587 0.067 1.166 -1.759 3.493 -0.799 RESID 78 (Y): 0.447 0.087 2.648 -3.206 -3.205 1.308 RESID 79 (G): 3.441 ----- -1.758 1.274 ----- 1.352 RESID 80 (I): -1.213 0.185 1.641 -0.843 0.945 -0.248 RESID 81 (R): 8.597 0.156 ----- -3.096 -4.066 0.313 RESID 82 (L): ----- -0.011 -0.234 0.051 0.710 -0.360 RESID 83 (N): 1.722 0.165 -0.553 -0.805 -0.218 0.444 RESID 84 (R): 1.806 0.786 1.060 -1.501 0.020 1.076 RESID 85 (S): 4.227 0.016 -0.592 0.099 -0.366 0.484 RESID 86 (E): -0.241 -0.678 -0.772 0.732 0.125 -1.142 RESID 87 (R): 0.058 -0.203 -1.326 -0.917 -0.707 -1.320 RESID 88 (W): -1.032 -0.009 ----- -2.807 2.116 -0.286 RESID 89 (D): -0.067 0.926 -1.663 -0.364 -1.676 0.118 RESID 90 (A): 2.287 0.444 -0.224 0.269 1.514 0.660 RESID 91 (Y): -1.493 0.238 -0.234 0.862 0.266 0.466 RESID 92 (C): -1.678 0.117 -0.069 -7.085 6.809 -0.547 RESID 93 (Y): 1.054 -0.113 0.697 -0.450 -0.550 0.633 RESID 94 (N): 3.585 -0.390 ----- -0.519 0.344 0.684 RESID 95 (P): ----- -0.375 0.155 -0.003 0.588 ----- RESID 96 (H): -2.824 0.050 0.740 -1.073 -1.804 -0.108 RESID 97 (A): -2.845 0.200 -0.051 -0.874 0.479 -0.835 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 86 Average Difference: 0.015 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 106 Average Difference: 0.016 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.310 ppm Count: 81 Average Difference: 0.022 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 95 Average Difference: 0.456 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 3.298 ppm Count: 84 Average Difference: -0.495 +/- 3.281 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 89 Average Difference: -0.124 +/- 0.765 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 120.220 2.522 RESID 2 (V): HA 5.257 5.257 4.016 1.241 RESID 2 (V): C 174.533 174.533 174.777 -0.244 RESID 2 (V): CA 60.536 60.536 61.938 -1.402 RESID 2 (V): CB 33.278 33.278 32.334 0.944 RESID 2 (V): H 8.486 8.486 7.314 1.172 RESID 3 (Y): N 120.172 120.172 126.209 -6.037 RESID 3 (Y): HA 4.964 4.964 5.027 -0.063 RESID 3 (Y): C 173.399 173.399 174.004 -0.605 RESID 3 (Y): CA 56.073 56.073 56.398 -0.324 RESID 3 (Y): CB 40.278 40.278 42.025 -1.747 RESID 3 (Y): H 8.715 8.715 8.471 0.244 RESID 4 (H): N 121.237 121.237 124.519 -3.282 RESID 4 (H): HA 4.929 4.929 4.754 0.175 RESID 4 (H): C 172.844 172.844 173.897 -1.053 RESID 4 (H): CA 54.154 54.154 55.552 -1.398 RESID 4 (H): CB 30.961 30.961 30.189 0.772 RESID 4 (H): H 9.414 9.414 8.345 1.069 RESID 5 (R): N 128.770 128.770 126.377 2.393 RESID 5 (R): HA 4.619 4.619 4.524 0.095 RESID 5 (R): C 172.967 172.967 174.325 -1.358 RESID 5 (R): CA 53.177 53.177 55.450 -2.273 RESID 5 (R): CB 33.832 33.832 32.635 1.197 RESID 5 (R): H 8.805 8.805 8.649 0.156 RESID 6 (E): N 121.037 121.037 122.363 -1.326 RESID 6 (E): HA 4.490 4.490 4.785 -0.295 RESID 6 (E): C 176.264 176.264 174.323 1.941 RESID 6 (E): CA 53.336 53.336 54.334 -0.998 RESID 6 (E): CB 33.133 33.133 31.873 1.260 RESID 6 (E): H 8.232 8.232 8.254 -0.022 RESID 7 (A): N 123.438 123.438 122.665 0.773 RESID 7 (A): HA 4.215 4.215 4.250 -0.035 RESID 7 (A): C 178.419 178.419 178.036 0.383 RESID 7 (A): CA 52.182 52.182 52.563 -0.381 RESID 7 (A): CB 20.128 20.128 19.577 0.551 RESID 7 (A): H 8.756 8.756 8.155 0.601 RESID 8 (R): N 122.559 122.559 123.663 -1.104 RESID 8 (R): HA 3.998 3.998 4.169 -0.171 RESID 8 (R): C 177.448 177.448 177.396 0.052 RESID 8 (R): CA 58.660 58.660 57.939 0.721 RESID 8 (R): CB 29.406 29.406 30.244 -0.838 RESID 8 (R): H 8.945 8.945 8.815 0.130 RESID 9 (S): N 107.309 107.309 114.355 -7.046 RESID 9 (S): HA 4.261 4.261 4.392 -0.131 RESID 9 (S): C 174.411 174.411 174.534 -0.123 RESID 9 (S): CA 58.081 58.081 58.952 -0.871 RESID 9 (S): CB 62.972 62.972 63.550 -0.578 RESID 9 (S): H 7.445 7.445 8.447 -1.002 RESID 10 (G): N 109.574 109.574 109.366 0.208 RESID 10 (G): C 171.580 171.580 173.112 -1.532 RESID 10 (G): CA 44.036 44.036 45.541 -1.505 RESID 10 (G): H 7.379 7.379 7.123 0.256 RESID 11 (K): N 121.683 121.683 118.112 3.571 RESID 11 (K): HA 3.993 3.993 4.357 -0.364 RESID 11 (K): C 175.995 175.995 174.638 1.357 RESID 11 (K): CA 57.374 57.374 56.391 0.983 RESID 11 (K): CB 34.009 34.009 32.859 1.149 RESID 11 (K): H 8.040 8.040 7.835 0.205 RESID 12 (Y): N 122.956 122.956 117.529 5.427 RESID 12 (Y): HA 3.990 3.990 4.753 -0.763 RESID 12 (Y): C 173.905 173.905 174.867 -0.962 RESID 12 (Y): CA 54.397 54.397 54.544 -0.147 RESID 12 (Y): CB 32.105 32.105 36.852 -4.747 RESID 12 (Y): H 9.830 9.830 7.511 2.319 RESID 13 (K): N 114.683 114.683 122.442 -7.759 RESID 13 (K): HA 4.577 4.577 4.571 0.006 RESID 13 (K): C 176.999 176.999 175.144 1.855 RESID 13 (K): CA 55.014 55.014 55.493 -0.479 RESID 13 (K): CB 35.021 35.021 33.448 1.573 RESID 13 (K): H 8.445 8.445 8.198 0.247 RESID 14 (L): N 123.176 123.176 121.850 1.326 RESID 14 (L): HA 5.122 5.122 5.165 -0.043 RESID 14 (L): C 178.304 178.304 176.408 1.896 RESID 14 (L): CA 54.800 54.800 53.597 1.203 RESID 14 (L): CB 43.528 43.528 44.397 -0.869 RESID 14 (L): H 9.479 9.479 8.050 1.429 RESID 15 (T): N 116.144 116.144 114.013 2.131 RESID 15 (T): HA 5.485 5.485 4.561 0.924 RESID 15 (T): C 174.697 174.697 175.166 -0.469 RESID 15 (T): CA 61.722 61.722 59.417 2.305 RESID 15 (T): CB 70.914 70.914 71.367 -0.453 RESID 15 (T): H 8.792 8.792 8.359 0.433 RESID 16 (Y): N 120.594 120.594 120.566 0.028 RESID 16 (Y): HA 2.375 2.375 3.772 -1.397 RESID 16 (Y): C 176.133 176.133 176.958 -0.825 RESID 16 (Y): CA 61.408 61.408 60.727 0.681 RESID 16 (Y): CB 36.889 36.889 36.113 0.776 RESID 16 (Y): H 7.402 7.402 8.083 -0.681 RESID 17 (A): N 118.108 118.108 120.292 -2.184 RESID 17 (A): HA 3.509 3.509 3.667 -0.158 RESID 17 (A): C 181.575 181.575 179.611 1.964 RESID 17 (A): CA 54.732 54.732 54.765 -0.033 RESID 17 (A): CB 18.124 18.124 17.229 0.895 RESID 17 (A): H 8.545 8.545 6.620 1.925 RESID 18 (E): N 117.696 117.696 118.848 -1.152 RESID 18 (E): HA 3.879 3.879 3.841 0.038 RESID 18 (E): C 178.624 178.624 178.847 -0.223 RESID 18 (E): CA 58.432 58.432 59.038 -0.606 RESID 18 (E): CB 30.814 30.814 29.517 1.297 RESID 18 (E): H 7.327 7.327 7.380 -0.053 RESID 19 (A): N 124.629 124.629 121.989 2.640 RESID 19 (A): HA 3.871 3.871 4.011 -0.140 RESID 19 (A): C 177.371 177.371 179.615 -2.244 RESID 19 (A): CA 54.955 54.955 55.316 -0.360 RESID 19 (A): CB 19.893 19.893 18.452 1.441 RESID 19 (A): H 8.744 8.744 8.569 0.175 RESID 20 (K): N 117.842 117.842 117.929 -0.087 RESID 20 (K): HA 3.435 3.435 4.043 -0.608 RESID 20 (K): C 178.017 178.017 178.501 -0.484 RESID 20 (K): CA 60.086 60.086 59.359 0.727 RESID 20 (K): CB 33.186 33.186 32.560 0.626 RESID 20 (K): H 8.188 8.188 8.124 0.064 RESID 21 (A): N 117.564 117.564 122.060 -4.496 RESID 21 (A): HA 4.040 4.040 4.081 -0.041 RESID 21 (A): C 180.598 180.598 179.650 0.948 RESID 21 (A): CA 54.991 54.991 54.733 0.258 RESID 21 (A): CB 18.071 18.071 18.587 -0.516 RESID 21 (A): H 7.382 7.382 7.695 -0.313 RESID 22 (V): N 120.351 120.351 116.283 4.068 RESID 22 (V): HA 3.883 3.883 3.831 0.052 RESID 22 (V): C 177.921 177.921 176.278 1.643 RESID 22 (V): CA 66.242 66.242 65.999 0.243 RESID 22 (V): CB 31.136 31.136 31.945 -0.809 RESID 22 (V): H 8.203 8.203 7.869 0.334 RESID 23 (C): N 116.368 116.368 115.379 0.989 RESID 23 (C): HA 4.352 4.352 4.671 -0.319 RESID 23 (C): C 178.687 178.687 175.614 3.073 RESID 23 (C): CA 55.224 55.224 58.566 -3.342 RESID 23 (C): CB 33.542 33.542 28.808 4.734 RESID 23 (C): H 7.788 7.788 7.775 0.013 RESID 24 (E): N 120.341 120.341 121.384 -1.043 RESID 24 (E): HA 4.259 4.259 4.069 0.190 RESID 24 (E): C 180.516 180.516 177.769 2.747 RESID 24 (E): CA 58.412 58.412 59.038 -0.626 RESID 24 (E): CB 28.855 28.855 28.943 -0.088 RESID 24 (E): H 8.196 8.196 8.968 -0.772 RESID 25 (F): N 124.937 124.937 121.300 3.637 RESID 25 (F): HA 4.267 4.267 4.315 -0.048 RESID 25 (F): C 177.593 177.593 176.445 1.148 RESID 25 (F): CA 60.845 60.845 60.687 0.159 RESID 25 (F): CB 39.035 39.035 39.666 -0.631 RESID 25 (F): H 8.946 8.946 8.567 0.379 RESID 26 (E): N 114.486 114.486 118.390 -3.904 RESID 26 (E): HA 4.090 4.090 4.311 -0.221 RESID 26 (E): C 175.712 175.712 177.229 -1.517 RESID 26 (E): CA 56.249 56.249 55.977 0.272 RESID 26 (E): CB 29.418 29.418 29.149 0.268 RESID 26 (E): H 7.359 7.359 8.406 -1.047 RESID 27 (G): N 106.503 106.503 108.084 -1.581 RESID 27 (G): C 174.107 174.107 174.759 -0.652 RESID 27 (G): CA 45.426 45.426 45.223 0.203 RESID 27 (G): H 7.695 7.695 7.793 -0.098 RESID 28 (G): N 109.515 109.515 108.234 1.281 RESID 28 (G): C 172.079 172.079 173.037 -0.958 RESID 28 (G): CA 43.788 43.788 44.622 -0.834 RESID 28 (G): H 7.745 7.745 7.885 -0.140 RESID 29 (H): N 116.220 116.220 117.274 -1.054 RESID 29 (H): HA 4.865 4.865 4.734 0.131 RESID 29 (H): C 174.118 174.118 173.593 0.525 RESID 29 (H): CA 54.169 54.169 55.841 -1.672 RESID 29 (H): CB 33.436 33.436 33.334 0.102 RESID 29 (H): H 8.412 8.412 8.474 -0.062 RESID 30 (L): N 124.046 124.046 124.796 -0.750 RESID 30 (L): HA 4.912 4.912 4.630 0.282 RESID 30 (L): C 178.158 178.158 177.380 0.778 RESID 30 (L): CA 56.817 56.817 55.158 1.659 RESID 30 (L): CB 42.534 42.534 42.826 -0.292 RESID 30 (L): H 9.399 9.399 8.138 1.261 RESID 31 (A): N 126.730 126.730 127.304 -0.574 RESID 31 (A): HA 4.403 4.403 4.319 0.084 RESID 31 (A): C 176.879 176.879 177.116 -0.237 RESID 31 (A): CA 52.006 52.006 52.670 -0.664 RESID 31 (A): CB 19.593 19.593 18.061 1.532 RESID 31 (A): H 9.331 9.331 8.749 0.582 RESID 32 (T): N 111.206 111.206 118.489 -7.283 RESID 32 (T): HA 4.528 4.528 4.506 0.022 RESID 32 (T): C 174.899 174.899 174.877 0.022 RESID 32 (T): CA 59.818 59.818 61.030 -1.212 RESID 32 (T): CB 70.949 70.949 71.062 -0.113 RESID 32 (T): H 8.511 8.511 7.841 0.670 RESID 33 (Y): N 121.971 121.971 124.521 -2.550 RESID 33 (Y): HA 3.745 3.745 3.988 -0.243 RESID 33 (Y): C 176.176 176.176 177.379 -1.203 RESID 33 (Y): CA 62.320 62.320 63.227 -0.907 RESID 33 (Y): CB 38.737 38.737 38.241 0.496 RESID 33 (Y): H 8.623 8.623 9.031 -0.408 RESID 34 (K): N 116.509 116.509 117.667 -1.158 RESID 34 (K): HA 3.905 3.905 3.865 0.040 RESID 34 (K): C 180.207 180.207 179.032 1.175 RESID 34 (K): CA 59.854 59.854 59.845 0.009 RESID 34 (K): CB 32.743 32.743 31.982 0.761 RESID 34 (K): H 8.284 8.284 8.451 -0.167 RESID 35 (Q): N 119.270 119.270 118.024 1.246 RESID 35 (Q): HA 3.822 3.822 4.071 -0.249 RESID 35 (Q): C 179.050 179.050 178.613 0.437 RESID 35 (Q): CA 58.402 58.402 58.234 0.168 RESID 35 (Q): CB 26.715 26.715 27.977 -1.262 RESID 35 (Q): H 7.747 7.747 8.060 -0.313 RESID 36 (L): N 122.992 122.992 120.946 2.046 RESID 36 (L): HA 3.891 3.891 3.693 0.198 RESID 36 (L): C 177.812 177.812 178.714 -0.902 RESID 36 (L): CA 58.166 58.166 57.852 0.313 RESID 36 (L): CB 41.981 41.981 41.666 0.315 RESID 36 (L): H 8.473 8.473 8.674 -0.201 RESID 37 (E): N 120.512 120.512 119.177 1.335 RESID 37 (E): HA 4.244 4.244 3.732 0.512 RESID 37 (E): C 177.984 177.984 178.376 -0.392 RESID 37 (E): CA 58.018 58.018 59.032 -1.014 RESID 37 (E): CB 28.236 28.236 28.971 -0.735 RESID 37 (E): H 8.526 8.526 8.072 0.454 RESID 38 (A): N 121.256 121.256 120.726 0.530 RESID 38 (A): HA 3.995 3.995 4.115 -0.120 RESID 38 (A): C 180.513 180.513 179.300 1.213 RESID 38 (A): CA 54.968 54.968 54.541 0.426 RESID 38 (A): CB 17.792 17.792 18.154 -0.362 RESID 38 (A): H 7.806 7.806 7.183 0.623 RESID 39 (A): N 120.185 120.185 120.406 -0.221 RESID 39 (A): HA 4.164 4.164 4.202 -0.038 RESID 39 (A): C 180.063 180.063 179.558 0.505 RESID 39 (A): CA 54.064 54.064 53.592 0.472 RESID 39 (A): CB 17.883 17.883 18.562 -0.679 RESID 39 (A): H 7.495 7.495 7.416 0.079 RESID 40 (R): N 124.604 124.604 119.993 4.611 RESID 40 (R): HA 4.658 4.658 4.160 0.498 RESID 40 (R): C 180.610 180.610 178.510 2.100 RESID 40 (R): CA 58.559 58.559 58.375 0.184 RESID 40 (R): CB 30.707 30.707 29.730 0.977 RESID 40 (R): H 8.789 8.789 8.435 0.354 RESID 41 (K): N 117.810 117.810 118.882 -1.072 RESID 41 (K): HA 3.925 3.925 4.223 -0.298 RESID 41 (K): C 178.134 178.134 177.446 0.688 RESID 41 (K): CA 59.409 59.409 58.248 1.161 RESID 41 (K): CB 32.786 32.786 32.369 0.417 RESID 41 (K): H 8.267 8.267 7.586 0.681 RESID 42 (I): N 110.889 110.889 118.763 -7.874 RESID 42 (I): HA 4.581 4.581 4.160 0.421 RESID 42 (I): C 176.527 176.527 176.250 0.277 RESID 42 (I): CA 60.751 60.751 61.501 -0.750 RESID 42 (I): CB 37.739 37.739 37.973 -0.234 RESID 42 (I): H 7.263 7.263 8.069 -0.806 RESID 43 (G): N 108.366 108.366 108.811 -0.445 RESID 43 (G): C 173.880 173.880 174.450 -0.570 RESID 43 (G): CA 45.585 45.585 44.846 0.739 RESID 43 (G): H 7.816 7.816 7.507 0.309 RESID 44 (F): N 125.650 125.650 120.697 4.953 RESID 44 (F): HA 4.510 4.510 4.399 0.111 RESID 44 (F): C 171.183 171.183 174.809 -3.626 RESID 44 (F): CA 59.012 59.012 59.128 -0.116 RESID 44 (F): CB 39.986 39.986 39.684 0.302 RESID 44 (F): H 8.003 8.003 7.563 0.440 RESID 45 (H): N 126.999 126.999 127.070 -0.071 RESID 45 (H): HA 4.728 4.728 4.688 0.040 RESID 45 (H): C 175.134 175.134 173.072 2.062 RESID 45 (H): CA 55.539 55.539 55.669 -0.130 RESID 45 (H): CB 34.586 34.586 31.065 3.521 RESID 45 (H): H 7.326 7.326 8.008 -0.682 RESID 46 (V): N 126.425 126.425 126.589 -0.164 RESID 46 (V): HA 3.665 3.665 4.099 -0.434 RESID 46 (V): CA 61.647 61.647 61.859 -0.212 RESID 46 (V): CB 35.141 35.141 34.403 0.738 RESID 46 (V): H 8.147 8.147 8.257 -0.110 RESID 47 (C): N 127.308 127.308 130.676 -3.368 RESID 47 (C): HA 4.470 4.470 4.883 -0.413 RESID 47 (C): C 172.533 172.533 173.421 -0.888 RESID 47 (C): CA 55.259 55.259 58.493 -3.234 RESID 47 (C): CB 44.867 44.867 24.796 20.072 RESID 47 (C): H 8.675 8.675 8.736 -0.061 RESID 48 (A): N 120.376 120.376 128.689 -8.313 RESID 48 (A): HA 4.278 4.278 4.375 -0.097 RESID 48 (A): C 173.936 173.936 174.557 -0.621 RESID 48 (A): CA 51.286 51.286 51.895 -0.609 RESID 48 (A): CB 19.831 19.831 20.987 -1.156 RESID 48 (A): H 6.500 6.500 7.404 -0.904 RESID 49 (A): N 130.715 130.715 125.654 5.061 RESID 49 (A): HA 3.834 3.834 4.034 -0.200 RESID 49 (A): C 176.061 176.061 176.183 -0.122 RESID 49 (A): CA 53.466 53.466 52.049 1.417 RESID 49 (A): CB 18.332 18.332 19.458 -1.126 RESID 49 (A): H 8.424 8.424 8.043 0.381 RESID 50 (G): N 107.085 107.085 109.350 -2.265 RESID 50 (G): C 170.793 170.793 172.053 -1.260 RESID 50 (G): CA 43.792 43.792 44.737 -0.945 RESID 50 (G): H 8.746 8.746 7.935 0.811 RESID 51 (W): N 121.565 121.565 119.920 1.645 RESID 51 (W): HA 4.960 4.960 4.887 0.073 RESID 51 (W): C 174.095 174.095 175.578 -1.483 RESID 51 (W): CA 58.852 58.852 57.470 1.382 RESID 51 (W): CB 32.034 32.034 32.274 -0.240 RESID 51 (W): H 8.596 8.596 8.440 0.156 RESID 52 (M): N 118.713 118.713 117.083 1.630 RESID 52 (M): HA 4.945 4.945 5.015 -0.070 RESID 52 (M): C 174.575 174.575 175.153 -0.578 RESID 52 (M): CA 54.277 54.277 53.840 0.437 RESID 52 (M): CB 39.146 39.146 37.781 1.365 RESID 52 (M): H 9.116 9.116 9.087 0.029 RESID 53 (A): N 120.116 120.116 122.803 -2.687 RESID 53 (A): HA 4.186 4.186 4.096 0.090 RESID 53 (A): C 178.250 178.250 178.277 -0.027 RESID 53 (A): CA 53.791 53.791 53.563 0.228 RESID 53 (A): CB 19.462 19.462 18.982 0.480 RESID 53 (A): H 8.517 8.517 8.630 -0.113 RESID 54 (K): N 112.641 112.641 118.929 -6.288 RESID 54 (K): HA 3.857 3.857 3.950 -0.093 RESID 54 (K): C 175.913 175.913 176.247 -0.334 RESID 54 (K): CA 57.608 57.608 56.902 0.706 RESID 54 (K): CB 29.796 29.796 30.326 -0.530 RESID 54 (K): H 8.866 8.866 8.953 -0.087 RESID 55 (G): N 104.227 104.227 103.060 1.167 RESID 55 (G): C 173.820 173.820 174.814 -0.994 RESID 55 (G): CA 45.933 45.933 45.687 0.246 RESID 55 (G): H 8.239 8.239 8.600 -0.361 RESID 56 (R): N 122.045 122.045 120.436 1.609 RESID 56 (R): HA 4.771 4.771 4.397 0.374 RESID 56 (R): C 173.828 173.828 174.708 -0.880 RESID 56 (R): CA 55.010 55.010 56.705 -1.695 RESID 56 (R): CB 31.939 31.939 31.649 0.290 RESID 56 (R): H 6.825 6.825 7.787 -0.962 RESID 57 (V): N 122.581 122.581 119.289 3.292 RESID 57 (V): HA 4.632 4.632 5.020 -0.388 RESID 57 (V): C 173.775 173.775 174.265 -0.490 RESID 57 (V): CA 59.946 59.946 60.039 -0.093 RESID 57 (V): CB 35.191 35.191 34.432 0.759 RESID 57 (V): H 7.084 7.084 7.925 -0.841 RESID 58 (G): N 112.994 112.994 114.058 -1.064 RESID 58 (G): C 171.431 171.431 172.388 -0.957 RESID 58 (G): CA 46.285 46.285 46.016 0.269 RESID 58 (G): H 8.112 8.112 7.765 0.347 RESID 59 (Y): N 111.540 111.540 113.928 -2.388 RESID 59 (Y): HA 4.337 4.337 4.910 -0.573 RESID 59 (Y): CA 55.972 55.972 55.512 0.460 RESID 59 (Y): CB 34.363 34.363 39.313 -4.950 RESID 59 (Y): H 7.796 7.796 7.820 -0.024 RESID 60 (P): HA 4.497 4.497 4.528 -0.031 RESID 60 (P): CA 62.231 62.231 62.858 -0.627 RESID 60 (P): CB 33.314 33.314 32.696 0.618 RESID 61 (I): HA 4.444 4.444 4.468 -0.024 RESID 61 (I): CA 56.601 56.601 60.461 -3.860 RESID 61 (I): CB 38.417 38.417 39.294 -0.877 RESID 62 (V): HA 3.935 3.935 3.876 0.059 RESID 62 (V): CA 64.377 64.377 64.381 -0.004 RESID 62 (V): CB 34.087 34.087 31.691 2.396 RESID 62 (V): H 11.229 11.229 8.208 3.021 RESID 63 (K): N 122.578 122.578 119.649 2.929 RESID 63 (K): HA 4.753 4.753 4.574 0.179 RESID 63 (K): CA 52.473 52.473 52.575 -0.102 RESID 63 (K): CB 32.983 32.983 33.537 -0.554 RESID 63 (K): H 7.501 7.501 7.312 0.189 RESID 64 (P): HA 4.362 4.362 4.303 0.059 RESID 64 (P): CA 63.124 63.124 63.098 0.026 RESID 64 (P): CB 32.121 32.121 32.364 -0.243 RESID 65 (G): CA 45.512 45.512 43.493 2.019 RESID 65 (G): H 8.377 8.377 8.629 -0.252 RESID 66 (P): HA 4.010 4.010 4.308 -0.298 RESID 66 (P): C 177.072 177.072 176.646 0.426 RESID 66 (P): CA 64.765 64.765 65.239 -0.474 RESID 66 (P): CB 32.121 32.121 32.087 0.034 RESID 67 (N): N 114.419 114.419 112.682 1.737 RESID 67 (N): HA 4.995 4.995 4.740 0.255 RESID 67 (N): C 173.872 173.872 173.750 0.122 RESID 67 (N): CA 52.349 52.349 52.708 -0.359 RESID 67 (N): CB 38.955 38.955 37.745 1.210 RESID 67 (N): H 8.330 8.330 8.354 -0.024 RESID 68 (C): N 118.995 118.995 116.541 2.454 RESID 68 (C): HA 5.034 5.034 4.571 0.463 RESID 68 (C): CA 54.247 54.247 58.126 -3.878 RESID 68 (C): CB 44.260 44.260 31.023 13.237 RESID 68 (C): H 7.327 7.327 7.104 0.223 RESID 70 (F): HA 4.305 4.305 4.317 -0.012 RESID 70 (F): CA 58.889 58.889 59.477 -0.588 RESID 70 (F): CB 36.557 36.557 38.913 -2.356 RESID 71 (G): N 105.368 105.368 105.000 0.368 RESID 71 (G): CA 46.043 46.043 44.916 1.127 RESID 71 (G): H 7.339 7.339 8.008 -0.669 RESID 72 (K): N 120.404 120.404 121.137 -0.733 RESID 72 (K): HA 4.264 4.264 4.445 -0.181 RESID 72 (K): C 175.440 175.440 175.706 -0.266 RESID 72 (K): CA 56.413 56.413 56.371 0.042 RESID 72 (K): CB 33.686 33.686 33.142 0.544 RESID 72 (K): H 6.946 6.946 8.122 -1.176 RESID 73 (T): N 110.334 110.334 112.441 -2.107 RESID 73 (T): HA 4.233 4.233 4.803 -0.570 RESID 73 (T): C 173.774 173.774 174.273 -0.499 RESID 73 (T): CA 60.879 60.879 60.502 0.377 RESID 73 (T): CB 70.841 70.841 70.973 -0.132 RESID 73 (T): H 7.911 7.911 8.056 -0.145 RESID 74 (G): N 109.589 109.589 114.469 -4.880 RESID 74 (G): C 172.715 172.715 172.653 0.062 RESID 74 (G): CA 43.404 43.404 45.358 -1.954 RESID 74 (G): H 7.904 7.904 8.629 -0.725 RESID 75 (I): N 120.787 120.787 119.313 1.474 RESID 75 (I): HA 4.221 4.221 4.085 0.136 RESID 75 (I): C 176.249 176.249 174.168 2.081 RESID 75 (I): CA 59.422 59.422 61.180 -1.758 RESID 75 (I): CB 36.008 36.008 40.175 -4.167 RESID 75 (I): H 8.265 8.265 7.692 0.573 RESID 76 (I): N 134.542 134.542 128.242 6.300 RESID 76 (I): HA 3.587 3.587 4.146 -0.559 RESID 76 (I): C 173.769 173.769 174.275 -0.506 RESID 76 (I): CA 59.599 59.599 59.085 0.514 RESID 76 (I): CB 33.139 33.139 35.984 -2.845 RESID 76 (I): H 8.660 8.660 8.199 0.461 RESID 77 (D): N 126.213 126.213 122.067 4.146 RESID 77 (D): HA 4.790 4.790 4.669 0.121 RESID 77 (D): C 176.390 176.390 176.038 0.352 RESID 77 (D): CA 52.927 52.927 52.407 0.520 RESID 77 (D): CB 44.224 44.224 39.973 4.251 RESID 77 (D): H 7.925 7.925 7.718 0.207 RESID 78 (Y): N 126.424 126.424 123.670 2.754 RESID 78 (Y): HA 4.780 4.780 4.377 0.403 RESID 78 (Y): C 177.025 177.025 176.804 0.221 RESID 78 (Y): CA 54.257 54.257 59.512 -5.255 RESID 78 (Y): CB 36.513 36.513 38.985 -2.472 RESID 78 (Y): H 9.313 9.313 8.450 0.863 RESID 79 (G): N 110.776 110.776 105.109 5.667 RESID 79 (G): C 172.389 172.389 172.057 0.332 RESID 79 (G): CA 44.317 44.317 44.683 -0.366 RESID 79 (G): H 8.880 8.880 7.808 1.072 RESID 80 (I): N 117.437 117.437 122.652 -5.215 RESID 80 (I): HA 3.897 3.897 4.517 -0.620 RESID 80 (I): C 177.495 177.495 175.802 1.693 RESID 80 (I): CA 61.293 61.293 60.779 0.513 RESID 80 (I): CB 36.412 36.412 38.610 -2.198 RESID 80 (I): H 8.189 8.189 8.326 -0.137 RESID 81 (R): N 128.585 128.585 127.254 1.331 RESID 81 (R): HA 4.367 4.367 4.468 -0.101 RESID 81 (R): CA 52.745 52.745 55.481 -2.736 RESID 81 (R): CB 27.133 27.133 31.082 -3.950 RESID 81 (R): H 8.367 8.367 8.532 -0.165 RESID 82 (L): HA 4.145 4.145 4.308 -0.163 RESID 82 (L): C 177.546 177.546 177.100 0.446 RESID 82 (L): CA 56.857 56.857 55.357 1.500 RESID 82 (L): CB 42.266 42.266 41.801 0.465 RESID 82 (L): H 8.226 8.226 8.634 -0.408 RESID 83 (N): N 115.779 115.779 117.640 -1.861 RESID 83 (N): HA 4.913 4.913 4.736 0.177 RESID 83 (N): C 175.764 175.764 176.855 -1.091 RESID 83 (N): CA 51.627 51.627 52.616 -0.989 RESID 83 (N): CB 37.505 37.505 36.988 0.517 RESID 83 (N): H 8.628 8.628 8.668 -0.040 RESID 84 (R): N 121.554 121.554 119.564 1.990 RESID 84 (R): HA 4.637 4.637 4.273 0.364 RESID 84 (R): C 177.197 177.197 177.441 -0.244 RESID 84 (R): CA 56.695 56.695 59.405 -2.710 RESID 84 (R): CB 29.361 29.361 29.639 -0.278 RESID 84 (R): H 8.593 8.593 8.141 0.452 RESID 85 (S): N 116.623 116.623 113.374 3.249 RESID 85 (S): HA 4.628 4.628 4.341 0.287 RESID 85 (S): C 174.403 174.403 175.513 -1.110 RESID 85 (S): CA 58.827 58.827 60.066 -1.239 RESID 85 (S): CB 62.996 62.996 63.048 -0.052 RESID 85 (S): H 8.567 8.567 8.251 0.316 RESID 86 (E): N 121.171 121.171 123.027 -1.856 RESID 86 (E): HA 3.864 3.864 4.454 -0.590 RESID 86 (E): C 174.422 174.422 175.671 -1.249 RESID 86 (E): CA 57.520 57.520 56.243 1.277 RESID 86 (E): CB 31.292 31.292 30.682 0.610 RESID 86 (E): H 7.219 7.219 8.283 -1.064 RESID 87 (R): N 118.124 118.124 119.074 -0.950 RESID 87 (R): HA 4.687 4.687 4.628 0.059 RESID 87 (R): C 173.408 173.408 174.969 -1.561 RESID 87 (R): CA 54.387 54.387 55.590 -1.203 RESID 87 (R): CB 31.544 31.544 32.543 -0.999 RESID 87 (R): H 7.263 7.263 8.431 -1.168 RESID 88 (W): N 121.383 121.383 121.343 0.040 RESID 88 (W): HA 4.899 4.899 4.869 0.030 RESID 88 (W): CA 54.508 54.508 57.232 -2.724 RESID 88 (W): CB 33.610 33.610 31.862 1.748 RESID 88 (W): H 8.811 8.811 8.765 0.046 RESID 89 (D): N 119.285 119.285 119.462 -0.177 RESID 89 (D): HA 5.602 5.602 4.880 0.722 RESID 89 (D): C 173.648 173.648 175.332 -1.684 RESID 89 (D): CA 54.558 54.558 52.686 1.872 RESID 89 (D): CB 40.438 40.438 42.960 -2.522 RESID 89 (D): H 8.552 8.552 8.462 0.090 RESID 90 (A): N 121.014 121.014 118.518 2.496 RESID 90 (A): HA 5.095 5.095 4.757 0.338 RESID 90 (A): C 175.076 175.076 174.954 0.122 RESID 90 (A): CA 52.089 52.089 51.885 0.204 RESID 90 (A): CB 23.118 23.118 21.761 1.357 RESID 90 (A): H 8.449 8.449 7.983 0.466 RESID 91 (Y): N 118.243 118.243 117.166 1.077 RESID 91 (Y): HA 5.072 5.072 5.028 0.044 RESID 91 (Y): C 174.671 174.671 174.757 -0.086 RESID 91 (Y): CA 58.787 58.787 57.233 1.554 RESID 91 (Y): CB 40.686 40.686 42.477 -1.790 RESID 91 (Y): H 8.421 8.421 8.279 0.142 RESID 92 (C): N 119.931 119.931 120.932 -1.001 RESID 92 (C): HA 5.263 5.263 5.060 0.203 RESID 92 (C): C 172.698 172.698 172.793 -0.095 RESID 92 (C): CA 50.601 50.601 58.196 -7.595 RESID 92 (C): CB 37.818 37.818 30.650 7.168 RESID 92 (C): H 8.459 8.459 8.909 -0.451 RESID 93 (Y): N 120.805 120.805 125.895 -5.090 RESID 93 (Y): HA 4.903 4.903 4.938 -0.035 RESID 93 (Y): C 173.902 173.902 172.762 1.140 RESID 93 (Y): CA 57.096 57.096 56.764 0.332 RESID 93 (Y): CB 41.665 41.665 42.952 -1.287 RESID 93 (Y): H 9.410 9.410 9.202 0.208 RESID 94 (N): N 124.511 124.511 124.563 -0.052 RESID 94 (N): HA 4.774 4.774 4.925 -0.151 RESID 94 (N): CA 49.599 49.599 50.630 -1.031 RESID 94 (N): CB 41.642 41.642 39.010 2.632 RESID 94 (N): H 7.832 7.832 8.807 -0.975 RESID 95 (P): HA 4.141 4.141 3.744 0.397 RESID 95 (P): C 176.345 176.345 176.411 -0.066 RESID 95 (P): CA 63.800 63.800 63.345 0.455 RESID 95 (P): CB 32.046 32.046 31.598 0.449 RESID 96 (H): N 116.009 116.009 122.355 -6.346 RESID 96 (H): HA 4.623 4.623 3.954 0.669 RESID 96 (H): C 173.999 173.999 174.915 -0.916 RESID 96 (H): CA 55.046 55.046 56.373 -1.327 RESID 96 (H): CB 28.821 28.821 28.979 -0.158 RESID 96 (H): H 8.354 8.354 8.494 -0.140 RESID 97 (A): N 123.775 123.775 120.161 3.614 RESID 97 (A): HA 4.269 4.269 3.794 0.475 RESID 97 (A): C 176.350 176.350 175.296 1.054 RESID 97 (A): CA 51.796 51.796 53.521 -1.725 RESID 97 (A): CB 19.648 19.648 18.371 1.277 RESID 97 (A): H 7.387 7.387 8.036 -0.649 N HA C CA CB H RESID 3 (Y): -6.037 -0.063 -0.605 -0.324 -1.747 0.244 RESID 4 (H): -3.282 0.175 -1.053 -1.398 0.772 1.069 RESID 5 (R): 2.393 0.095 -1.358 -2.273 1.197 0.156 RESID 6 (E): -1.326 -0.295 1.941 -0.998 1.260 -0.022 RESID 7 (A): 0.773 -0.035 0.383 -0.381 0.551 0.601 RESID 8 (R): -1.104 -0.171 0.052 0.721 -0.838 0.130 RESID 9 (S): -7.046 -0.131 -0.123 -0.871 -0.578 -1.002 RESID 10 (G): 0.208 ----- -1.532 -1.505 ----- 0.256 RESID 11 (K): 3.571 -0.364 1.357 0.983 1.149 0.205 RESID 12 (Y): 5.427 -0.763 -0.962 -0.147 -4.747 2.319 RESID 13 (K): -7.759 0.006 1.855 -0.479 1.573 0.247 RESID 14 (L): 1.326 -0.043 1.896 1.203 -0.869 1.429 RESID 15 (T): 2.131 0.924 -0.469 2.305 -0.453 0.433 RESID 16 (Y): 0.028 -1.397 -0.825 0.681 0.776 -0.681 RESID 17 (A): -2.184 -0.158 1.964 -0.033 0.895 1.925 RESID 18 (E): -1.152 0.038 -0.223 -0.606 1.297 -0.053 RESID 19 (A): 2.640 -0.140 -2.244 -0.360 1.441 0.175 RESID 20 (K): -0.087 -0.608 -0.484 0.727 0.626 0.064 RESID 21 (A): -4.496 -0.041 0.948 0.258 -0.516 -0.313 RESID 22 (V): 4.068 0.052 1.643 0.243 -0.809 0.334 RESID 23 (C): 0.989 -0.319 3.073 -3.342 4.734 0.013 RESID 24 (E): -1.043 0.190 2.747 -0.626 -0.088 -0.772 RESID 25 (F): 3.637 -0.048 1.148 0.159 -0.631 0.379 RESID 26 (E): -3.904 -0.221 -1.517 0.272 0.268 -1.047 RESID 27 (G): -1.581 ----- -0.652 0.203 ----- -0.098 RESID 28 (G): 1.281 ----- -0.958 -0.834 ----- -0.140 RESID 29 (H): -1.054 0.131 0.525 -1.672 0.102 -0.062 RESID 30 (L): -0.750 0.282 0.778 1.659 -0.292 1.261 RESID 31 (A): -0.574 0.084 -0.237 -0.664 1.532 0.582 RESID 32 (T): -7.283 0.022 0.022 -1.212 -0.113 0.670 RESID 33 (Y): -2.550 -0.243 -1.203 -0.907 0.496 -0.408 RESID 34 (K): -1.158 0.040 1.175 0.009 0.761 -0.167 RESID 35 (Q): 1.246 -0.249 0.437 0.168 -1.262 -0.313 RESID 36 (L): 2.046 0.198 -0.902 0.313 0.315 -0.201 RESID 37 (E): 1.335 0.512 -0.392 -1.014 -0.735 0.454 RESID 38 (A): 0.530 -0.120 1.213 0.426 -0.362 0.623 RESID 39 (A): -0.221 -0.038 0.505 0.472 -0.679 0.079 RESID 40 (R): 4.611 0.498 2.100 0.184 0.977 0.354 RESID 41 (K): -1.072 -0.298 0.688 1.161 0.417 0.681 RESID 42 (I): -7.874 0.421 0.277 -0.750 -0.234 -0.806 RESID 43 (G): -0.445 ----- -0.570 0.739 ----- 0.309 RESID 44 (F): 4.953 0.111 -3.626 -0.116 0.302 0.440 RESID 45 (H): -0.071 0.040 2.062 -0.130 3.521 -0.682 RESID 46 (V): -0.164 -0.434 ----- -0.212 0.738 -0.110 RESID 47 (C): -3.368 -0.413 -0.888 -3.234 20.072 -0.061 RESID 48 (A): -8.313 -0.097 -0.621 -0.609 -1.156 -0.904 RESID 49 (A): 5.061 -0.200 -0.122 1.417 -1.126 0.381 RESID 50 (G): -2.265 ----- -1.260 -0.945 ----- 0.811 RESID 51 (W): 1.645 0.073 -1.483 1.382 -0.240 0.156 RESID 52 (M): 1.630 -0.070 -0.578 0.437 1.365 0.029 RESID 53 (A): -2.687 0.090 -0.027 0.228 0.480 -0.113 RESID 54 (K): -6.288 -0.093 -0.334 0.706 -0.530 -0.087 RESID 55 (G): 1.167 ----- -0.994 0.246 ----- -0.361 RESID 56 (R): 1.609 0.374 -0.880 -1.695 0.290 -0.962 RESID 57 (V): 3.292 -0.388 -0.490 -0.093 0.759 -0.841 RESID 58 (G): -1.064 ----- -0.957 0.269 ----- 0.347 RESID 59 (Y): -2.388 -0.573 ----- 0.460 -4.950 -0.024 RESID 60 (P): ----- -0.031 ----- -0.627 0.618 ----- RESID 61 (I): ----- -0.024 ----- -3.860 -0.877 ----- RESID 62 (V): ----- 0.059 ----- -0.004 2.396 3.021 RESID 63 (K): 2.929 0.179 ----- -0.102 -0.554 0.189 RESID 64 (P): ----- 0.059 ----- 0.026 -0.243 ----- RESID 65 (G): ----- ----- ----- 2.019 ----- -0.252 RESID 66 (P): ----- -0.298 0.426 -0.474 0.034 ----- RESID 67 (N): 1.737 0.255 0.122 -0.359 1.210 -0.024 RESID 68 (C): 2.454 0.463 ----- -3.878 13.237 0.223 RESID 70 (F): ----- -0.012 ----- -0.588 -2.356 ----- RESID 71 (G): 0.368 ----- ----- 1.127 ----- -0.669 RESID 72 (K): -0.733 -0.181 -0.266 0.042 0.544 -1.176 RESID 73 (T): -2.107 -0.570 -0.499 0.377 -0.132 -0.145 RESID 74 (G): -4.880 ----- 0.062 -1.954 ----- -0.725 RESID 75 (I): 1.474 0.136 2.081 -1.758 -4.167 0.573 RESID 76 (I): 6.300 -0.559 -0.506 0.514 -2.845 0.461 RESID 77 (D): 4.146 0.121 0.352 0.520 4.251 0.207 RESID 78 (Y): 2.754 0.403 0.221 -5.255 -2.472 0.863 RESID 79 (G): 5.667 ----- 0.332 -0.366 ----- 1.072 RESID 80 (I): -5.215 -0.620 1.693 0.513 -2.198 -0.137 RESID 81 (R): 1.331 -0.101 ----- -2.736 -3.950 -0.165 RESID 82 (L): ----- -0.163 0.446 1.500 0.465 -0.408 RESID 83 (N): -1.861 0.177 -1.091 -0.989 0.517 -0.040 RESID 84 (R): 1.990 0.364 -0.244 -2.710 -0.278 0.452 RESID 85 (S): 3.249 0.287 -1.110 -1.239 -0.052 0.316 RESID 86 (E): -1.856 -0.590 -1.249 1.277 0.610 -1.064 RESID 87 (R): -0.950 0.059 -1.561 -1.203 -0.999 -1.168 RESID 88 (W): 0.040 0.030 ----- -2.724 1.748 0.046 RESID 89 (D): -0.177 0.722 -1.684 1.872 -2.522 0.090 RESID 90 (A): 2.496 0.338 0.122 0.204 1.357 0.466 RESID 91 (Y): 1.077 0.044 -0.086 1.554 -1.790 0.142 RESID 92 (C): -1.001 0.203 -0.095 -7.595 7.168 -0.451 RESID 93 (Y): -5.090 -0.035 1.140 0.332 -1.287 0.208 RESID 94 (N): -0.052 -0.151 ----- -1.031 2.632 -0.975 RESID 95 (P): ----- 0.397 -0.066 0.455 0.449 ----- RESID 96 (H): -6.346 0.669 -0.916 -1.327 -0.158 -0.140 RESID 97 (A): 3.614 0.475 1.054 -1.725 1.277 -0.649 DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 86 Average Difference: 0.222 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 106 Average Difference: 0.016 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 81 Average Difference: 0.017 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 95 Average Difference: 0.431 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 3.194 ppm Count: 84 Average Difference: -0.456 +/- 3.180 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 89 Average Difference: -0.093 +/- 0.716 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 121.964 0.778 RESID 2 (V): HA 5.257 5.257 4.445 0.812 RESID 2 (V): C 174.533 174.533 175.261 -0.728 RESID 2 (V): CA 60.536 60.536 61.763 -1.227 RESID 2 (V): CB 33.278 33.278 33.381 -0.103 RESID 2 (V): H 8.486 8.486 7.900 0.586 RESID 3 (Y): N 120.172 120.172 122.510 -2.338 RESID 3 (Y): HA 4.964 4.964 5.253 -0.289 RESID 3 (Y): C 173.399 173.399 174.262 -0.863 RESID 3 (Y): CA 56.073 56.073 56.332 -0.259 RESID 3 (Y): CB 40.278 40.278 39.962 0.315 RESID 3 (Y): H 8.715 8.715 7.724 0.991 RESID 4 (H): N 121.237 121.237 122.502 -1.265 RESID 4 (H): HA 4.929 4.929 4.692 0.237 RESID 4 (H): C 172.844 172.844 174.736 -1.892 RESID 4 (H): CA 54.154 54.154 55.791 -1.637 RESID 4 (H): CB 30.961 30.961 30.223 0.738 RESID 4 (H): H 9.414 9.414 8.933 0.481 RESID 5 (R): N 128.770 128.770 122.196 6.574 RESID 5 (R): HA 4.619 4.619 4.657 -0.038 RESID 5 (R): C 172.967 172.967 174.326 -1.359 RESID 5 (R): CA 53.177 53.177 55.266 -2.089 RESID 5 (R): CB 33.832 33.832 33.210 0.622 RESID 5 (R): H 8.805 8.805 8.405 0.400 RESID 6 (E): N 121.037 121.037 118.665 2.372 RESID 6 (E): HA 4.490 4.490 4.472 0.018 RESID 6 (E): C 176.264 176.264 174.589 1.675 RESID 6 (E): CA 53.336 53.336 54.968 -1.632 RESID 6 (E): CB 33.133 33.133 31.299 1.834 RESID 6 (E): H 8.232 8.232 8.251 -0.019 RESID 7 (A): N 123.438 123.438 122.365 1.073 RESID 7 (A): HA 4.215 4.215 4.141 0.074 RESID 7 (A): C 178.419 178.419 178.958 -0.539 RESID 7 (A): CA 52.182 52.182 52.954 -0.772 RESID 7 (A): CB 20.128 20.128 19.153 0.975 RESID 7 (A): H 8.756 8.756 8.330 0.426 RESID 8 (R): N 122.559 122.559 123.106 -0.547 RESID 8 (R): HA 3.998 3.998 4.081 -0.083 RESID 8 (R): C 177.448 177.448 176.565 0.883 RESID 8 (R): CA 58.660 58.660 58.322 0.338 RESID 8 (R): CB 29.406 29.406 30.324 -0.918 RESID 8 (R): H 8.945 8.945 8.878 0.067 RESID 9 (S): N 107.309 107.309 113.866 -6.557 RESID 9 (S): HA 4.261 4.261 4.574 -0.313 RESID 9 (S): C 174.411 174.411 173.091 1.320 RESID 9 (S): CA 58.081 58.081 57.679 0.402 RESID 9 (S): CB 62.972 62.972 63.752 -0.780 RESID 9 (S): H 7.445 7.445 8.272 -0.827 RESID 10 (G): N 109.574 109.574 109.674 -0.100 RESID 10 (G): C 171.580 171.580 172.739 -1.159 RESID 10 (G): CA 44.036 44.036 45.578 -1.542 RESID 10 (G): H 7.379 7.379 7.265 0.114 RESID 11 (K): N 121.683 121.683 118.283 3.400 RESID 11 (K): HA 3.993 3.993 4.214 -0.221 RESID 11 (K): C 175.995 175.995 175.616 0.379 RESID 11 (K): CA 57.374 57.374 56.321 1.053 RESID 11 (K): CB 34.009 34.009 33.535 0.474 RESID 11 (K): H 8.040 8.040 7.902 0.138 RESID 12 (Y): N 122.956 122.956 119.243 3.713 RESID 12 (Y): HA 3.990 3.990 4.687 -0.697 RESID 12 (Y): C 173.905 173.905 175.495 -1.590 RESID 12 (Y): CA 54.397 54.397 57.833 -3.436 RESID 12 (Y): CB 32.105 32.105 38.234 -6.129 RESID 12 (Y): H 9.830 9.830 8.221 1.609 RESID 13 (K): N 114.683 114.683 120.121 -5.438 RESID 13 (K): HA 4.577 4.577 4.303 0.274 RESID 13 (K): C 176.999 176.999 175.236 1.763 RESID 13 (K): CA 55.014 55.014 55.706 -0.692 RESID 13 (K): CB 35.021 35.021 32.000 3.021 RESID 13 (K): H 8.445 8.445 7.641 0.804 RESID 14 (L): N 123.176 123.176 120.906 2.270 RESID 14 (L): HA 5.122 5.122 4.649 0.473 RESID 14 (L): C 178.304 178.304 175.320 2.984 RESID 14 (L): CA 54.800 54.800 53.805 0.995 RESID 14 (L): CB 43.528 43.528 45.009 -1.481 RESID 14 (L): H 9.479 9.479 7.598 1.881 RESID 15 (T): N 116.144 116.144 122.448 -6.304 RESID 15 (T): HA 5.485 5.485 4.766 0.719 RESID 15 (T): C 174.697 174.697 174.917 -0.220 RESID 15 (T): CA 61.722 61.722 62.049 -0.327 RESID 15 (T): CB 70.914 70.914 70.376 0.538 RESID 15 (T): H 8.792 8.792 8.503 0.289 RESID 16 (Y): N 120.594 120.594 125.179 -4.585 RESID 16 (Y): HA 2.375 2.375 4.266 -1.891 RESID 16 (Y): C 176.133 176.133 176.900 -0.767 RESID 16 (Y): CA 61.408 61.408 62.204 -0.796 RESID 16 (Y): CB 36.889 36.889 38.501 -1.612 RESID 16 (Y): H 7.402 7.402 9.299 -1.897 RESID 17 (A): N 118.108 118.108 119.839 -1.731 RESID 17 (A): HA 3.509 3.509 3.728 -0.219 RESID 17 (A): C 181.575 181.575 179.706 1.869 RESID 17 (A): CA 54.732 54.732 55.010 -0.278 RESID 17 (A): CB 18.124 18.124 17.954 0.170 RESID 17 (A): H 8.545 8.545 8.557 -0.012 RESID 18 (E): N 117.696 117.696 118.476 -0.780 RESID 18 (E): HA 3.879 3.879 4.000 -0.121 RESID 18 (E): C 178.624 178.624 178.792 -0.168 RESID 18 (E): CA 58.432 58.432 58.964 -0.532 RESID 18 (E): CB 30.814 30.814 29.218 1.596 RESID 18 (E): H 7.327 7.327 7.513 -0.186 RESID 19 (A): N 124.629 124.629 121.704 2.925 RESID 19 (A): HA 3.871 3.871 3.996 -0.125 RESID 19 (A): C 177.371 177.371 179.796 -2.425 RESID 19 (A): CA 54.955 54.955 55.019 -0.064 RESID 19 (A): CB 19.893 19.893 18.221 1.671 RESID 19 (A): H 8.744 8.744 7.699 1.045 RESID 20 (K): N 117.842 117.842 116.634 1.208 RESID 20 (K): HA 3.435 3.435 3.921 -0.486 RESID 20 (K): C 178.017 178.017 178.026 -0.009 RESID 20 (K): CA 60.086 60.086 59.043 1.043 RESID 20 (K): CB 33.186 33.186 32.216 0.970 RESID 20 (K): H 8.188 8.188 7.447 0.741 RESID 21 (A): N 117.564 117.564 122.078 -4.514 RESID 21 (A): HA 4.040 4.040 4.069 -0.029 RESID 21 (A): C 180.598 180.598 179.456 1.142 RESID 21 (A): CA 54.991 54.991 54.720 0.271 RESID 21 (A): CB 18.071 18.071 18.391 -0.320 RESID 21 (A): H 7.382 7.382 7.525 -0.143 RESID 22 (V): N 120.351 120.351 116.037 4.314 RESID 22 (V): HA 3.883 3.883 3.768 0.115 RESID 22 (V): C 177.921 177.921 176.583 1.338 RESID 22 (V): CA 66.242 66.242 66.174 0.067 RESID 22 (V): CB 31.136 31.136 32.198 -1.062 RESID 22 (V): H 8.203 8.203 7.402 0.801 RESID 23 (C): N 116.368 116.368 115.743 0.625 RESID 23 (C): HA 4.352 4.352 4.649 -0.297 RESID 23 (C): C 178.687 178.687 175.456 3.231 RESID 23 (C): CA 55.224 55.224 59.282 -4.058 RESID 23 (C): CB 33.542 33.542 28.855 4.687 RESID 23 (C): H 7.788 7.788 7.681 0.107 RESID 24 (E): N 120.341 120.341 121.361 -1.020 RESID 24 (E): HA 4.259 4.259 4.104 0.155 RESID 24 (E): C 180.516 180.516 177.628 2.888 RESID 24 (E): CA 58.412 58.412 59.058 -0.646 RESID 24 (E): CB 28.855 28.855 28.998 -0.143 RESID 24 (E): H 8.196 8.196 8.803 -0.607 RESID 25 (F): N 124.937 124.937 121.436 3.501 RESID 25 (F): HA 4.267 4.267 4.290 -0.023 RESID 25 (F): C 177.593 177.593 176.408 1.185 RESID 25 (F): CA 60.845 60.845 60.755 0.090 RESID 25 (F): CB 39.035 39.035 39.571 -0.536 RESID 25 (F): H 8.946 8.946 8.578 0.368 RESID 26 (E): N 114.486 114.486 118.297 -3.811 RESID 26 (E): HA 4.090 4.090 4.286 -0.196 RESID 26 (E): C 175.712 175.712 177.276 -1.564 RESID 26 (E): CA 56.249 56.249 56.025 0.224 RESID 26 (E): CB 29.418 29.418 29.161 0.257 RESID 26 (E): H 7.359 7.359 8.416 -1.057 RESID 27 (G): N 106.503 106.503 107.875 -1.372 RESID 27 (G): C 174.107 174.107 174.627 -0.520 RESID 27 (G): CA 45.426 45.426 45.037 0.389 RESID 27 (G): H 7.695 7.695 7.900 -0.205 RESID 28 (G): N 109.515 109.515 108.714 0.801 RESID 28 (G): C 172.079 172.079 173.092 -1.013 RESID 28 (G): CA 43.788 43.788 44.126 -0.338 RESID 28 (G): H 7.745 7.745 7.993 -0.248 RESID 29 (H): N 116.220 116.220 117.425 -1.205 RESID 29 (H): HA 4.865 4.865 4.811 0.054 RESID 29 (H): C 174.118 174.118 173.663 0.455 RESID 29 (H): CA 54.169 54.169 56.128 -1.959 RESID 29 (H): CB 33.436 33.436 32.748 0.688 RESID 29 (H): H 8.412 8.412 8.079 0.333 RESID 30 (L): N 124.046 124.046 126.645 -2.599 RESID 30 (L): HA 4.912 4.912 4.376 0.536 RESID 30 (L): C 178.158 178.158 176.733 1.425 RESID 30 (L): CA 56.817 56.817 55.371 1.446 RESID 30 (L): CB 42.534 42.534 42.512 0.022 RESID 30 (L): H 9.399 9.399 8.111 1.288 RESID 31 (A): N 126.730 126.730 125.638 1.092 RESID 31 (A): HA 4.403 4.403 4.334 0.069 RESID 31 (A): C 176.879 176.879 177.377 -0.498 RESID 31 (A): CA 52.006 52.006 52.343 -0.337 RESID 31 (A): CB 19.593 19.593 19.441 0.152 RESID 31 (A): H 9.331 9.331 8.156 1.175 RESID 32 (T): N 111.206 111.206 115.572 -4.366 RESID 32 (T): HA 4.528 4.528 4.550 -0.022 RESID 32 (T): C 174.899 174.899 175.269 -0.370 RESID 32 (T): CA 59.818 59.818 58.972 0.846 RESID 32 (T): CB 70.949 70.949 71.945 -0.996 RESID 32 (T): H 8.511 8.511 7.726 0.785 RESID 33 (Y): N 121.971 121.971 121.081 0.890 RESID 33 (Y): HA 3.745 3.745 4.068 -0.323 RESID 33 (Y): C 176.176 176.176 177.303 -1.127 RESID 33 (Y): CA 62.320 62.320 61.217 1.103 RESID 33 (Y): CB 38.737 38.737 37.547 1.190 RESID 33 (Y): H 8.623 8.623 8.935 -0.312 RESID 34 (K): N 116.509 116.509 119.278 -2.769 RESID 34 (K): HA 3.905 3.905 3.676 0.229 RESID 34 (K): C 180.207 180.207 179.316 0.891 RESID 34 (K): CA 59.854 59.854 58.615 1.238 RESID 34 (K): CB 32.743 32.743 31.321 1.422 RESID 34 (K): H 8.284 8.284 6.525 1.759 RESID 35 (Q): N 119.270 119.270 119.600 -0.330 RESID 35 (Q): HA 3.822 3.822 3.976 -0.154 RESID 35 (Q): C 179.050 179.050 178.486 0.564 RESID 35 (Q): CA 58.402 58.402 57.896 0.506 RESID 35 (Q): CB 26.715 26.715 28.227 -1.512 RESID 35 (Q): H 7.747 7.747 7.713 0.034 RESID 36 (L): N 122.992 122.992 119.688 3.304 RESID 36 (L): HA 3.891 3.891 3.838 0.053 RESID 36 (L): C 177.812 177.812 177.679 0.133 RESID 36 (L): CA 58.166 58.166 57.407 0.759 RESID 36 (L): CB 41.981 41.981 41.745 0.236 RESID 36 (L): H 8.473 8.473 8.570 -0.097 RESID 37 (E): N 120.512 120.512 119.674 0.838 RESID 37 (E): HA 4.244 4.244 3.872 0.372 RESID 37 (E): C 177.984 177.984 178.159 -0.175 RESID 37 (E): CA 58.018 58.018 59.442 -1.424 RESID 37 (E): CB 28.236 28.236 28.733 -0.497 RESID 37 (E): H 8.526 8.526 7.692 0.834 RESID 38 (A): N 121.256 121.256 122.337 -1.081 RESID 38 (A): HA 3.995 3.995 4.021 -0.026 RESID 38 (A): C 180.513 180.513 179.028 1.485 RESID 38 (A): CA 54.968 54.968 54.554 0.414 RESID 38 (A): CB 17.792 17.792 18.002 -0.210 RESID 38 (A): H 7.806 7.806 7.674 0.132 RESID 39 (A): N 120.185 120.185 120.981 -0.796 RESID 39 (A): HA 4.164 4.164 4.087 0.077 RESID 39 (A): C 180.063 180.063 179.788 0.275 RESID 39 (A): CA 54.064 54.064 53.836 0.229 RESID 39 (A): CB 17.883 17.883 18.816 -0.933 RESID 39 (A): H 7.495 7.495 7.580 -0.085 RESID 40 (R): N 124.604 124.604 120.598 4.006 RESID 40 (R): HA 4.658 4.658 4.222 0.436 RESID 40 (R): C 180.610 180.610 178.578 2.032 RESID 40 (R): CA 58.559 58.559 58.251 0.308 RESID 40 (R): CB 30.707 30.707 29.760 0.947 RESID 40 (R): H 8.789 8.789 8.097 0.692 RESID 41 (K): N 117.810 117.810 119.352 -1.542 RESID 41 (K): HA 3.925 3.925 4.143 -0.218 RESID 41 (K): C 178.134 178.134 177.484 0.650 RESID 41 (K): CA 59.409 59.409 58.587 0.822 RESID 41 (K): CB 32.786 32.786 32.202 0.584 RESID 41 (K): H 8.267 8.267 7.973 0.293 RESID 42 (I): N 110.889 110.889 117.815 -6.926 RESID 42 (I): HA 4.581 4.581 4.353 0.228 RESID 42 (I): C 176.527 176.527 176.965 -0.438 RESID 42 (I): CA 60.751 60.751 59.465 1.286 RESID 42 (I): CB 37.739 37.739 37.076 0.663 RESID 42 (I): H 7.263 7.263 7.764 -0.501 RESID 43 (G): N 108.366 108.366 108.753 -0.387 RESID 43 (G): C 173.880 173.880 174.469 -0.589 RESID 43 (G): CA 45.585 45.585 45.337 0.248 RESID 43 (G): H 7.816 7.816 7.917 -0.101 RESID 44 (F): N 125.650 125.650 120.844 4.806 RESID 44 (F): HA 4.510 4.510 4.430 0.080 RESID 44 (F): C 171.183 171.183 174.924 -3.741 RESID 44 (F): CA 59.012 59.012 59.011 0.001 RESID 44 (F): CB 39.986 39.986 40.151 -0.165 RESID 44 (F): H 8.003 8.003 7.515 0.488 RESID 45 (H): N 126.999 126.999 127.873 -0.874 RESID 45 (H): HA 4.728 4.728 4.765 -0.037 RESID 45 (H): C 175.134 175.134 173.301 1.833 RESID 45 (H): CA 55.539 55.539 54.737 0.802 RESID 45 (H): CB 34.586 34.586 31.372 3.214 RESID 45 (H): H 7.326 7.326 8.082 -0.755 RESID 46 (V): N 126.425 126.425 123.278 3.147 RESID 46 (V): HA 3.665 3.665 4.060 -0.395 RESID 46 (V): CA 61.647 61.647 60.681 0.966 RESID 46 (V): CB 35.141 35.141 33.337 1.804 RESID 46 (V): H 8.147 8.147 8.248 -0.101 RESID 47 (C): N 127.308 127.308 127.513 -0.205 RESID 47 (C): HA 4.470 4.470 4.768 -0.298 RESID 47 (C): C 172.533 172.533 174.045 -1.512 RESID 47 (C): CA 55.259 55.259 58.863 -3.604 RESID 47 (C): CB 44.867 44.867 24.957 19.910 RESID 47 (C): H 8.675 8.675 8.614 0.061 RESID 48 (A): N 120.376 120.376 131.377 -11.001 RESID 48 (A): HA 4.278 4.278 4.462 -0.184 RESID 48 (A): C 173.936 173.936 175.066 -1.130 RESID 48 (A): CA 51.286 51.286 51.783 -0.497 RESID 48 (A): CB 19.831 19.831 20.715 -0.884 RESID 48 (A): H 6.500 6.500 7.576 -1.076 RESID 49 (A): N 130.715 130.715 124.235 6.480 RESID 49 (A): HA 3.834 3.834 3.780 0.054 RESID 49 (A): C 176.061 176.061 176.094 -0.033 RESID 49 (A): CA 53.466 53.466 51.790 1.676 RESID 49 (A): CB 18.332 18.332 19.706 -1.374 RESID 49 (A): H 8.424 8.424 8.105 0.319 RESID 50 (G): N 107.085 107.085 110.231 -3.146 RESID 50 (G): C 170.793 170.793 172.529 -1.736 RESID 50 (G): CA 43.792 43.792 43.979 -0.187 RESID 50 (G): H 8.746 8.746 7.933 0.813 RESID 51 (W): N 121.565 121.565 122.451 -0.886 RESID 51 (W): HA 4.960 4.960 4.560 0.400 RESID 51 (W): C 174.095 174.095 175.964 -1.869 RESID 51 (W): CA 58.852 58.852 57.312 1.540 RESID 51 (W): CB 32.034 32.034 29.090 2.944 RESID 51 (W): H 8.596 8.596 7.692 0.904 RESID 52 (M): N 118.713 118.713 122.792 -4.079 RESID 52 (M): HA 4.945 4.945 4.900 0.045 RESID 52 (M): C 174.575 174.575 176.367 -1.792 RESID 52 (M): CA 54.277 54.277 54.233 0.044 RESID 52 (M): CB 39.146 39.146 34.852 4.293 RESID 52 (M): H 9.116 9.116 8.466 0.650 RESID 53 (A): N 120.116 120.116 120.177 -0.061 RESID 53 (A): HA 4.186 4.186 4.161 0.025 RESID 53 (A): C 178.250 178.250 178.372 -0.122 RESID 53 (A): CA 53.791 53.791 53.313 0.478 RESID 53 (A): CB 19.462 19.462 19.371 0.091 RESID 53 (A): H 8.517 8.517 8.612 -0.095 RESID 54 (K): N 112.641 112.641 120.158 -7.517 RESID 54 (K): HA 3.857 3.857 3.864 -0.007 RESID 54 (K): C 175.913 175.913 176.296 -0.383 RESID 54 (K): CA 57.608 57.608 56.848 0.760 RESID 54 (K): CB 29.796 29.796 30.240 -0.444 RESID 54 (K): H 8.866 8.866 9.273 -0.407 RESID 55 (G): N 104.227 104.227 103.087 1.140 RESID 55 (G): C 173.820 173.820 174.813 -0.993 RESID 55 (G): CA 45.933 45.933 45.474 0.459 RESID 55 (G): H 8.239 8.239 8.109 0.130 RESID 56 (R): N 122.045 122.045 119.905 2.140 RESID 56 (R): HA 4.771 4.771 4.297 0.474 RESID 56 (R): C 173.828 173.828 174.989 -1.161 RESID 56 (R): CA 55.010 55.010 56.492 -1.482 RESID 56 (R): CB 31.939 31.939 31.176 0.763 RESID 56 (R): H 6.825 6.825 8.109 -1.284 RESID 57 (V): N 122.581 122.581 124.069 -1.488 RESID 57 (V): HA 4.632 4.632 4.825 -0.193 RESID 57 (V): C 173.775 173.775 174.920 -1.145 RESID 57 (V): CA 59.946 59.946 60.622 -0.676 RESID 57 (V): CB 35.191 35.191 34.009 1.182 RESID 57 (V): H 7.084 7.084 8.369 -1.285 RESID 58 (G): N 112.994 112.994 116.329 -3.335 RESID 58 (G): C 171.431 171.431 171.769 -0.338 RESID 58 (G): CA 46.285 46.285 45.785 0.500 RESID 58 (G): H 8.112 8.112 7.854 0.258 RESID 59 (Y): N 111.540 111.540 117.205 -5.665 RESID 59 (Y): HA 4.337 4.337 4.824 -0.487 RESID 59 (Y): CA 55.972 55.972 54.894 1.078 RESID 59 (Y): CB 34.363 34.363 39.085 -4.722 RESID 59 (Y): H 7.796 7.796 8.090 -0.294 RESID 60 (P): HA 4.497 4.497 4.515 -0.018 RESID 60 (P): CA 62.231 62.231 62.746 -0.515 RESID 60 (P): CB 33.314 33.314 32.610 0.704 RESID 61 (I): HA 4.444 4.444 4.622 -0.178 RESID 61 (I): CA 56.601 56.601 60.149 -3.548 RESID 61 (I): CB 38.417 38.417 39.212 -0.795 RESID 62 (V): HA 3.935 3.935 3.809 0.126 RESID 62 (V): CA 64.377 64.377 63.847 0.530 RESID 62 (V): CB 34.087 34.087 32.044 2.043 RESID 62 (V): H 11.229 11.229 8.356 2.873 RESID 63 (K): N 122.578 122.578 119.576 3.002 RESID 63 (K): HA 4.753 4.753 4.570 0.183 RESID 63 (K): CA 52.473 52.473 52.759 -0.286 RESID 63 (K): CB 32.983 32.983 33.524 -0.541 RESID 63 (K): H 7.501 7.501 7.299 0.202 RESID 64 (P): HA 4.362 4.362 4.356 0.006 RESID 64 (P): CA 63.124 63.124 63.285 -0.161 RESID 64 (P): CB 32.121 32.121 31.957 0.164 RESID 65 (G): CA 45.512 45.512 42.895 2.616 RESID 65 (G): H 8.377 8.377 8.268 0.109 RESID 66 (P): HA 4.010 4.010 4.420 -0.410 RESID 66 (P): C 177.072 177.072 176.561 0.511 RESID 66 (P): CA 64.765 64.765 63.764 1.001 RESID 66 (P): CB 32.121 32.121 32.361 -0.240 RESID 67 (N): N 114.419 114.419 118.079 -3.660 RESID 67 (N): HA 4.995 4.995 4.842 0.153 RESID 67 (N): C 173.872 173.872 174.792 -0.920 RESID 67 (N): CA 52.349 52.349 52.603 -0.254 RESID 67 (N): CB 38.955 38.955 38.403 0.552 RESID 67 (N): H 8.330 8.330 8.234 0.096 RESID 68 (C): N 118.995 118.995 116.047 2.948 RESID 68 (C): HA 5.034 5.034 4.805 0.229 RESID 68 (C): CA 54.247 54.247 57.453 -3.206 RESID 68 (C): CB 44.260 44.260 30.476 13.784 RESID 68 (C): H 7.327 7.327 7.416 -0.089 RESID 70 (F): HA 4.305 4.305 4.416 -0.111 RESID 70 (F): CA 58.889 58.889 58.181 0.708 RESID 70 (F): CB 36.557 36.557 40.177 -3.620 RESID 71 (G): N 105.368 105.368 114.074 -8.706 RESID 71 (G): CA 46.043 46.043 44.086 1.957 RESID 71 (G): H 7.339 7.339 7.559 -0.220 RESID 72 (K): N 120.404 120.404 120.742 -0.338 RESID 72 (K): HA 4.264 4.264 3.994 0.270 RESID 72 (K): C 175.440 175.440 174.803 0.637 RESID 72 (K): CA 56.413 56.413 57.204 -0.791 RESID 72 (K): CB 33.686 33.686 31.989 1.697 RESID 72 (K): H 6.946 6.946 8.432 -1.486 RESID 73 (T): N 110.334 110.334 112.848 -2.514 RESID 73 (T): HA 4.233 4.233 4.386 -0.153 RESID 73 (T): C 173.774 173.774 174.767 -0.993 RESID 73 (T): CA 60.879 60.879 60.470 0.409 RESID 73 (T): CB 70.841 70.841 71.627 -0.786 RESID 73 (T): H 7.911 7.911 7.737 0.174 RESID 74 (G): N 109.589 109.589 110.767 -1.178 RESID 74 (G): C 172.715 172.715 174.328 -1.613 RESID 74 (G): CA 43.404 43.404 45.212 -1.808 RESID 74 (G): H 7.904 7.904 8.531 -0.627 RESID 75 (I): N 120.787 120.787 117.208 3.579 RESID 75 (I): HA 4.221 4.221 3.794 0.427 RESID 75 (I): C 176.249 176.249 174.409 1.840 RESID 75 (I): CA 59.422 59.422 61.653 -2.231 RESID 75 (I): CB 36.008 36.008 38.344 -2.336 RESID 75 (I): H 8.265 8.265 7.628 0.637 RESID 76 (I): N 134.542 134.542 124.793 9.749 RESID 76 (I): HA 3.587 3.587 4.390 -0.803 RESID 76 (I): C 173.769 173.769 175.117 -1.348 RESID 76 (I): CA 59.599 59.599 59.398 0.201 RESID 76 (I): CB 33.139 33.139 38.499 -5.360 RESID 76 (I): H 8.660 8.660 8.275 0.385 RESID 77 (D): N 126.213 126.213 125.890 0.323 RESID 77 (D): HA 4.790 4.790 4.552 0.238 RESID 77 (D): C 176.390 176.390 173.904 2.486 RESID 77 (D): CA 52.927 52.927 52.831 0.096 RESID 77 (D): CB 44.224 44.224 42.345 1.879 RESID 77 (D): H 7.925 7.925 8.518 -0.593 RESID 78 (Y): N 126.424 126.424 121.225 5.199 RESID 78 (Y): HA 4.780 4.780 4.606 0.174 RESID 78 (Y): C 177.025 177.025 175.257 1.768 RESID 78 (Y): CA 54.257 54.257 57.503 -3.246 RESID 78 (Y): CB 36.513 36.513 41.742 -5.229 RESID 78 (Y): H 9.313 9.313 7.786 1.527 RESID 79 (G): N 110.776 110.776 109.716 1.060 RESID 79 (G): C 172.389 172.389 173.108 -0.719 RESID 79 (G): CA 44.317 44.317 45.370 -1.053 RESID 79 (G): H 8.880 8.880 7.787 1.093 RESID 80 (I): N 117.437 117.437 119.758 -2.321 RESID 80 (I): HA 3.897 3.897 4.188 -0.291 RESID 80 (I): C 177.495 177.495 174.059 3.436 RESID 80 (I): CA 61.293 61.293 61.562 -0.269 RESID 80 (I): CB 36.412 36.412 40.261 -3.849 RESID 80 (I): H 8.189 8.189 7.835 0.354 RESID 81 (R): N 128.585 128.585 126.481 2.104 RESID 81 (R): HA 4.367 4.367 4.770 -0.403 RESID 81 (R): CA 52.745 52.745 55.056 -2.311 RESID 81 (R): CB 27.133 27.133 31.745 -4.612 RESID 81 (R): H 8.367 8.367 8.774 -0.407 RESID 82 (L): HA 4.145 4.145 4.185 -0.040 RESID 82 (L): C 177.546 177.546 177.037 0.509 RESID 82 (L): CA 56.857 56.857 55.161 1.696 RESID 82 (L): CB 42.266 42.266 41.542 0.723 RESID 82 (L): H 8.226 8.226 8.769 -0.543 RESID 83 (N): N 115.779 115.779 117.825 -2.046 RESID 83 (N): HA 4.913 4.913 4.627 0.286 RESID 83 (N): C 175.764 175.764 176.133 -0.369 RESID 83 (N): CA 51.627 51.627 52.902 -1.275 RESID 83 (N): CB 37.505 37.505 36.678 0.827 RESID 83 (N): H 8.628 8.628 8.431 0.197 RESID 84 (R): N 121.554 121.554 120.393 1.161 RESID 84 (R): HA 4.637 4.637 2.926 1.711 RESID 84 (R): C 177.197 177.197 177.415 -0.218 RESID 84 (R): CA 56.695 56.695 59.029 -2.334 RESID 84 (R): CB 29.361 29.361 29.299 0.062 RESID 84 (R): H 8.593 8.593 7.440 1.153 RESID 85 (S): N 116.623 116.623 114.499 2.124 RESID 85 (S): HA 4.628 4.628 4.216 0.412 RESID 85 (S): C 174.403 174.403 175.175 -0.772 RESID 85 (S): CA 58.827 58.827 60.336 -1.509 RESID 85 (S): CB 62.996 62.996 63.060 -0.064 RESID 85 (S): H 8.567 8.567 8.061 0.506 RESID 86 (E): N 121.171 121.171 120.699 0.472 RESID 86 (E): HA 3.864 3.864 4.352 -0.488 RESID 86 (E): C 174.422 174.422 176.073 -1.651 RESID 86 (E): CA 57.520 57.520 57.280 0.240 RESID 86 (E): CB 31.292 31.292 30.616 0.676 RESID 86 (E): H 7.219 7.219 8.204 -0.985 RESID 87 (R): N 118.124 118.124 122.767 -4.643 RESID 87 (R): HA 4.687 4.687 4.664 0.023 RESID 87 (R): C 173.408 173.408 175.839 -2.431 RESID 87 (R): CA 54.387 54.387 56.833 -2.446 RESID 87 (R): CB 31.544 31.544 31.467 0.077 RESID 87 (R): H 7.263 7.263 8.850 -1.587 RESID 88 (W): N 121.383 121.383 125.029 -3.646 RESID 88 (W): HA 4.899 4.899 4.933 -0.034 RESID 88 (W): CA 54.508 54.508 56.895 -2.387 RESID 88 (W): CB 33.610 33.610 32.377 1.233 RESID 88 (W): H 8.811 8.811 9.345 -0.534 RESID 89 (D): N 119.285 119.285 119.448 -0.163 RESID 89 (D): HA 5.602 5.602 4.517 1.085 RESID 89 (D): C 173.648 173.648 175.194 -1.546 RESID 89 (D): CA 54.558 54.558 54.607 -0.049 RESID 89 (D): CB 40.438 40.438 41.564 -1.126 RESID 89 (D): H 8.552 8.552 8.363 0.189 RESID 90 (A): N 121.014 121.014 118.066 2.948 RESID 90 (A): HA 5.095 5.095 4.687 0.408 RESID 90 (A): C 175.076 175.076 174.567 0.509 RESID 90 (A): CA 52.089 52.089 52.186 -0.097 RESID 90 (A): CB 23.118 23.118 21.925 1.193 RESID 90 (A): H 8.449 8.449 7.499 0.950 RESID 91 (Y): N 118.243 118.243 117.567 0.676 RESID 91 (Y): HA 5.072 5.072 4.918 0.154 RESID 91 (Y): C 174.671 174.671 175.555 -0.884 RESID 91 (Y): CA 58.787 58.787 57.154 1.633 RESID 91 (Y): CB 40.686 40.686 42.125 -1.439 RESID 91 (Y): H 8.421 8.421 8.518 -0.097 RESID 92 (C): N 119.931 119.931 119.267 0.664 RESID 92 (C): HA 5.263 5.263 4.725 0.538 RESID 92 (C): C 172.698 172.698 172.167 0.531 RESID 92 (C): CA 50.601 50.601 58.952 -8.351 RESID 92 (C): CB 37.818 37.818 31.305 6.513 RESID 92 (C): H 8.459 8.459 8.977 -0.518 RESID 93 (Y): N 120.805 120.805 123.724 -2.919 RESID 93 (Y): HA 4.903 4.903 4.816 0.087 RESID 93 (Y): C 173.902 173.902 173.511 0.391 RESID 93 (Y): CA 57.096 57.096 57.247 -0.151 RESID 93 (Y): CB 41.665 41.665 41.468 0.198 RESID 93 (Y): H 9.410 9.410 8.286 1.124 RESID 94 (N): N 124.511 124.511 126.635 -2.124 RESID 94 (N): HA 4.774 4.774 5.066 -0.292 RESID 94 (N): CA 49.599 49.599 49.240 0.359 RESID 94 (N): CB 41.642 41.642 40.221 1.421 RESID 94 (N): H 7.832 7.832 8.749 -0.917 RESID 95 (P): HA 4.141 4.141 4.327 -0.185 RESID 95 (P): C 176.345 176.345 176.899 -0.554 RESID 95 (P): CA 63.800 63.800 64.046 -0.246 RESID 95 (P): CB 32.046 32.046 32.075 -0.029 RESID 96 (H): N 116.009 116.009 118.563 -2.554 RESID 96 (H): HA 4.623 4.623 4.642 -0.019 RESID 96 (H): C 173.999 173.999 174.192 -0.193 RESID 96 (H): CA 55.046 55.046 55.600 -0.554 RESID 96 (H): CB 28.821 28.821 28.648 0.173 RESID 96 (H): H 8.354 8.354 8.366 -0.012 RESID 97 (A): N 123.775 123.775 120.376 3.399 RESID 97 (A): HA 4.269 4.269 4.189 0.080 RESID 97 (A): C 176.350 176.350 176.351 -0.001 RESID 97 (A): CA 51.796 51.796 52.283 -0.487 RESID 97 (A): CB 19.648 19.648 20.545 -0.897 RESID 97 (A): H 7.387 7.387 7.324 0.063 N HA C CA CB H RESID 3 (Y): -2.338 -0.289 -0.863 -0.259 0.315 0.991 RESID 4 (H): -1.265 0.237 -1.892 -1.637 0.738 0.481 RESID 5 (R): 6.574 -0.038 -1.359 -2.089 0.622 0.400 RESID 6 (E): 2.372 0.018 1.675 -1.632 1.834 -0.019 RESID 7 (A): 1.073 0.074 -0.539 -0.772 0.975 0.426 RESID 8 (R): -0.547 -0.083 0.883 0.338 -0.918 0.067 RESID 9 (S): -6.557 -0.313 1.320 0.402 -0.780 -0.827 RESID 10 (G): -0.100 ----- -1.159 -1.542 ----- 0.114 RESID 11 (K): 3.400 -0.221 0.379 1.053 0.474 0.138 RESID 12 (Y): 3.713 -0.697 -1.590 -3.436 -6.129 1.609 RESID 13 (K): -5.438 0.274 1.763 -0.692 3.021 0.804 RESID 14 (L): 2.270 0.473 2.984 0.995 -1.481 1.881 RESID 15 (T): -6.304 0.719 -0.220 -0.327 0.538 0.289 RESID 16 (Y): -4.585 -1.891 -0.767 -0.796 -1.612 -1.897 RESID 17 (A): -1.731 -0.219 1.869 -0.278 0.170 -0.012 RESID 18 (E): -0.780 -0.121 -0.168 -0.532 1.596 -0.186 RESID 19 (A): 2.925 -0.125 -2.425 -0.064 1.671 1.045 RESID 20 (K): 1.208 -0.486 -0.009 1.043 0.970 0.741 RESID 21 (A): -4.514 -0.029 1.142 0.271 -0.320 -0.143 RESID 22 (V): 4.314 0.115 1.338 0.067 -1.062 0.801 RESID 23 (C): 0.625 -0.297 3.231 -4.058 4.687 0.107 RESID 24 (E): -1.020 0.155 2.888 -0.646 -0.143 -0.607 RESID 25 (F): 3.501 -0.023 1.185 0.090 -0.536 0.368 RESID 26 (E): -3.811 -0.196 -1.564 0.224 0.257 -1.057 RESID 27 (G): -1.372 ----- -0.520 0.389 ----- -0.205 RESID 28 (G): 0.801 ----- -1.013 -0.338 ----- -0.248 RESID 29 (H): -1.205 0.054 0.455 -1.959 0.688 0.333 RESID 30 (L): -2.599 0.536 1.425 1.446 0.022 1.288 RESID 31 (A): 1.092 0.069 -0.498 -0.337 0.152 1.175 RESID 32 (T): -4.366 -0.022 -0.370 0.846 -0.996 0.785 RESID 33 (Y): 0.890 -0.323 -1.127 1.103 1.190 -0.312 RESID 34 (K): -2.769 0.229 0.891 1.238 1.422 1.759 RESID 35 (Q): -0.330 -0.154 0.564 0.506 -1.512 0.034 RESID 36 (L): 3.304 0.053 0.133 0.759 0.236 -0.097 RESID 37 (E): 0.838 0.372 -0.175 -1.424 -0.497 0.834 RESID 38 (A): -1.081 -0.026 1.485 0.414 -0.210 0.132 RESID 39 (A): -0.796 0.077 0.275 0.229 -0.933 -0.085 RESID 40 (R): 4.006 0.436 2.032 0.308 0.947 0.692 RESID 41 (K): -1.542 -0.218 0.650 0.822 0.584 0.293 RESID 42 (I): -6.926 0.228 -0.438 1.286 0.663 -0.501 RESID 43 (G): -0.387 ----- -0.589 0.248 ----- -0.101 RESID 44 (F): 4.806 0.080 -3.741 0.001 -0.165 0.488 RESID 45 (H): -0.874 -0.037 1.833 0.802 3.214 -0.755 RESID 46 (V): 3.147 -0.395 ----- 0.966 1.804 -0.101 RESID 47 (C): -0.205 -0.298 -1.512 -3.604 19.910 0.061 RESID 48 (A): -11.001 -0.184 -1.130 -0.497 -0.884 -1.076 RESID 49 (A): 6.480 0.054 -0.033 1.676 -1.374 0.319 RESID 50 (G): -3.146 ----- -1.736 -0.187 ----- 0.813 RESID 51 (W): -0.886 0.400 -1.869 1.540 2.944 0.904 RESID 52 (M): -4.079 0.045 -1.792 0.044 4.293 0.650 RESID 53 (A): -0.061 0.025 -0.122 0.478 0.091 -0.095 RESID 54 (K): -7.517 -0.007 -0.383 0.760 -0.444 -0.407 RESID 55 (G): 1.140 ----- -0.993 0.459 ----- 0.130 RESID 56 (R): 2.140 0.474 -1.161 -1.482 0.763 -1.284 RESID 57 (V): -1.488 -0.193 -1.145 -0.676 1.182 -1.285 RESID 58 (G): -3.335 ----- -0.338 0.500 ----- 0.258 RESID 59 (Y): -5.665 -0.487 ----- 1.078 -4.722 -0.294 RESID 60 (P): ----- -0.018 ----- -0.515 0.704 ----- RESID 61 (I): ----- -0.178 ----- -3.548 -0.795 ----- RESID 62 (V): ----- 0.126 ----- 0.530 2.043 2.873 RESID 63 (K): 3.002 0.183 ----- -0.286 -0.541 0.202 RESID 64 (P): ----- 0.006 ----- -0.161 0.164 ----- RESID 65 (G): ----- ----- ----- 2.616 ----- 0.109 RESID 66 (P): ----- -0.410 0.511 1.001 -0.240 ----- RESID 67 (N): -3.660 0.153 -0.920 -0.254 0.552 0.096 RESID 68 (C): 2.948 0.229 ----- -3.206 13.784 -0.089 RESID 70 (F): ----- -0.111 ----- 0.708 -3.620 ----- RESID 71 (G): -8.706 ----- ----- 1.957 ----- -0.220 RESID 72 (K): -0.338 0.270 0.637 -0.791 1.697 -1.486 RESID 73 (T): -2.514 -0.153 -0.993 0.409 -0.786 0.174 RESID 74 (G): -1.178 ----- -1.613 -1.808 ----- -0.627 RESID 75 (I): 3.579 0.427 1.840 -2.231 -2.336 0.637 RESID 76 (I): 9.749 -0.803 -1.348 0.201 -5.360 0.385 RESID 77 (D): 0.323 0.238 2.486 0.096 1.879 -0.593 RESID 78 (Y): 5.199 0.174 1.768 -3.246 -5.229 1.527 RESID 79 (G): 1.060 ----- -0.719 -1.053 ----- 1.093 RESID 80 (I): -2.321 -0.291 3.436 -0.269 -3.849 0.354 RESID 81 (R): 2.104 -0.403 ----- -2.311 -4.612 -0.407 RESID 82 (L): ----- -0.040 0.509 1.696 0.723 -0.543 RESID 83 (N): -2.046 0.286 -0.369 -1.275 0.827 0.197 RESID 84 (R): 1.161 1.711 -0.218 -2.334 0.062 1.153 RESID 85 (S): 2.124 0.412 -0.772 -1.509 -0.064 0.506 RESID 86 (E): 0.472 -0.488 -1.651 0.240 0.676 -0.985 RESID 87 (R): -4.643 0.023 -2.431 -2.446 0.077 -1.587 RESID 88 (W): -3.646 -0.034 ----- -2.387 1.233 -0.534 RESID 89 (D): -0.163 1.085 -1.546 -0.049 -1.126 0.189 RESID 90 (A): 2.948 0.408 0.509 -0.097 1.193 0.950 RESID 91 (Y): 0.676 0.154 -0.884 1.633 -1.439 -0.097 RESID 92 (C): 0.664 0.538 0.531 -8.351 6.513 -0.518 RESID 93 (Y): -2.919 0.087 0.391 -0.151 0.198 1.124 RESID 94 (N): -2.124 -0.292 ----- 0.359 1.421 -0.917 RESID 95 (P): ----- -0.185 -0.554 -0.246 -0.029 ----- RESID 96 (H): -2.554 -0.019 -0.193 -0.554 0.173 -0.012 RESID 97 (A): 3.399 0.080 -0.001 -0.487 -0.897 0.063 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 86 Average Difference: 0.426 +/- 3.573 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 106 Average Difference: -0.037 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 81 Average Difference: 0.064 +/- 1.405 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 95 Average Difference: 0.381 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 3.328 ppm Count: 84 Average Difference: -0.430 +/- 3.319 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 89 Average Difference: -0.149 +/- 0.798 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 122.402 0.340 RESID 2 (V): HA 5.257 5.257 4.326 0.931 RESID 2 (V): C 174.533 174.533 175.154 -0.621 RESID 2 (V): CA 60.536 60.536 61.423 -0.887 RESID 2 (V): CB 33.278 33.278 32.315 0.963 RESID 2 (V): H 8.486 8.486 8.261 0.225 RESID 3 (Y): N 120.172 120.172 123.704 -3.532 RESID 3 (Y): HA 4.964 4.964 5.157 -0.193 RESID 3 (Y): C 173.399 173.399 173.678 -0.279 RESID 3 (Y): CA 56.073 56.073 57.222 -1.149 RESID 3 (Y): CB 40.278 40.278 40.223 0.055 RESID 3 (Y): H 8.715 8.715 8.248 0.467 RESID 4 (H): N 121.237 121.237 119.174 2.063 RESID 4 (H): HA 4.929 4.929 4.836 0.093 RESID 4 (H): C 172.844 172.844 174.224 -1.380 RESID 4 (H): CA 54.154 54.154 55.542 -1.388 RESID 4 (H): CB 30.961 30.961 30.361 0.600 RESID 4 (H): H 9.414 9.414 8.815 0.599 RESID 5 (R): N 128.770 128.770 123.636 5.134 RESID 5 (R): HA 4.619 4.619 4.548 0.071 RESID 5 (R): C 172.967 172.967 174.371 -1.404 RESID 5 (R): CA 53.177 53.177 55.861 -2.684 RESID 5 (R): CB 33.832 33.832 32.783 1.049 RESID 5 (R): H 8.805 8.805 8.582 0.223 RESID 6 (E): N 121.037 121.037 125.000 -3.963 RESID 6 (E): HA 4.490 4.490 4.728 -0.238 RESID 6 (E): C 176.264 176.264 174.975 1.289 RESID 6 (E): CA 53.336 53.336 54.589 -1.253 RESID 6 (E): CB 33.133 33.133 33.160 -0.027 RESID 6 (E): H 8.232 8.232 8.543 -0.311 RESID 7 (A): N 123.438 123.438 123.740 -0.302 RESID 7 (A): HA 4.215 4.215 4.149 0.066 RESID 7 (A): C 178.419 178.419 177.728 0.691 RESID 7 (A): CA 52.182 52.182 52.956 -0.774 RESID 7 (A): CB 20.128 20.128 19.162 0.966 RESID 7 (A): H 8.756 8.756 8.792 -0.036 RESID 8 (R): N 122.559 122.559 122.031 0.528 RESID 8 (R): HA 3.998 3.998 4.207 -0.209 RESID 8 (R): C 177.448 177.448 176.709 0.739 RESID 8 (R): CA 58.660 58.660 58.098 0.562 RESID 8 (R): CB 29.406 29.406 30.320 -0.914 RESID 8 (R): H 8.945 8.945 8.775 0.170 RESID 9 (S): N 107.309 107.309 112.795 -5.486 RESID 9 (S): HA 4.261 4.261 4.590 -0.329 RESID 9 (S): C 174.411 174.411 174.858 -0.447 RESID 9 (S): CA 58.081 58.081 57.969 0.112 RESID 9 (S): CB 62.972 62.972 63.977 -1.006 RESID 9 (S): H 7.445 7.445 7.983 -0.538 RESID 10 (G): N 109.574 109.574 110.192 -0.618 RESID 10 (G): C 171.580 171.580 173.174 -1.594 RESID 10 (G): CA 44.036 44.036 44.331 -0.295 RESID 10 (G): H 7.379 7.379 7.590 -0.211 RESID 11 (K): N 121.683 121.683 120.398 1.285 RESID 11 (K): HA 3.993 3.993 4.524 -0.531 RESID 11 (K): C 175.995 175.995 174.878 1.117 RESID 11 (K): CA 57.374 57.374 56.858 0.517 RESID 11 (K): CB 34.009 34.009 33.300 0.709 RESID 11 (K): H 8.040 8.040 8.223 -0.183 RESID 12 (Y): N 122.956 122.956 119.557 3.399 RESID 12 (Y): HA 3.990 3.990 4.130 -0.140 RESID 12 (Y): C 173.905 173.905 174.688 -0.783 RESID 12 (Y): CA 54.397 54.397 59.026 -4.629 RESID 12 (Y): CB 32.105 32.105 36.733 -4.628 RESID 12 (Y): H 9.830 9.830 8.864 0.966 RESID 13 (K): N 114.683 114.683 118.224 -3.541 RESID 13 (K): HA 4.577 4.577 4.541 0.036 RESID 13 (K): C 176.999 176.999 175.080 1.919 RESID 13 (K): CA 55.014 55.014 55.643 -0.629 RESID 13 (K): CB 35.021 35.021 33.285 1.736 RESID 13 (K): H 8.445 8.445 8.276 0.169 RESID 14 (L): N 123.176 123.176 120.709 2.467 RESID 14 (L): HA 5.122 5.122 5.151 -0.029 RESID 14 (L): C 178.304 178.304 176.188 2.116 RESID 14 (L): CA 54.800 54.800 53.414 1.386 RESID 14 (L): CB 43.528 43.528 45.700 -2.172 RESID 14 (L): H 9.479 9.479 7.719 1.760 RESID 15 (T): N 116.144 116.144 113.426 2.718 RESID 15 (T): HA 5.485 5.485 5.079 0.406 RESID 15 (T): C 174.697 174.697 175.757 -1.060 RESID 15 (T): CA 61.722 61.722 59.254 2.468 RESID 15 (T): CB 70.914 70.914 71.322 -0.408 RESID 15 (T): H 8.792 8.792 8.440 0.352 RESID 16 (Y): N 120.594 120.594 121.675 -1.081 RESID 16 (Y): HA 2.375 2.375 3.709 -1.334 RESID 16 (Y): C 176.133 176.133 177.152 -1.019 RESID 16 (Y): CA 61.408 61.408 61.625 -0.217 RESID 16 (Y): CB 36.889 36.889 36.051 0.838 RESID 16 (Y): H 7.402 7.402 8.479 -1.077 RESID 17 (A): N 118.108 118.108 120.279 -2.171 RESID 17 (A): HA 3.509 3.509 3.817 -0.308 RESID 17 (A): C 181.575 181.575 179.119 2.456 RESID 17 (A): CA 54.732 54.732 54.267 0.465 RESID 17 (A): CB 18.124 18.124 17.718 0.406 RESID 17 (A): H 8.545 8.545 6.478 2.067 RESID 18 (E): N 117.696 117.696 118.890 -1.194 RESID 18 (E): HA 3.879 3.879 3.984 -0.105 RESID 18 (E): C 178.624 178.624 178.975 -0.351 RESID 18 (E): CA 58.432 58.432 58.495 -0.062 RESID 18 (E): CB 30.814 30.814 29.654 1.160 RESID 18 (E): H 7.327 7.327 7.237 0.090 RESID 19 (A): N 124.629 124.629 122.513 2.116 RESID 19 (A): HA 3.871 3.871 3.929 -0.058 RESID 19 (A): C 177.371 177.371 179.455 -2.084 RESID 19 (A): CA 54.955 54.955 55.257 -0.301 RESID 19 (A): CB 19.893 19.893 18.248 1.645 RESID 19 (A): H 8.744 8.744 8.667 0.077 RESID 20 (K): N 117.842 117.842 116.515 1.327 RESID 20 (K): HA 3.435 3.435 3.992 -0.557 RESID 20 (K): C 178.017 178.017 177.815 0.202 RESID 20 (K): CA 60.086 60.086 59.006 1.080 RESID 20 (K): CB 33.186 33.186 32.347 0.839 RESID 20 (K): H 8.188 8.188 7.431 0.757 RESID 21 (A): N 117.564 117.564 121.143 -3.579 RESID 21 (A): HA 4.040 4.040 4.128 -0.088 RESID 21 (A): C 180.598 180.598 179.385 1.213 RESID 21 (A): CA 54.991 54.991 54.812 0.179 RESID 21 (A): CB 18.071 18.071 18.803 -0.732 RESID 21 (A): H 7.382 7.382 7.787 -0.405 RESID 22 (V): N 120.351 120.351 112.213 8.138 RESID 22 (V): HA 3.883 3.883 3.847 0.036 RESID 22 (V): C 177.921 177.921 176.496 1.425 RESID 22 (V): CA 66.242 66.242 64.802 1.440 RESID 22 (V): CB 31.136 31.136 31.909 -0.773 RESID 22 (V): H 8.203 8.203 7.450 0.753 RESID 23 (C): N 116.368 116.368 117.743 -1.375 RESID 23 (C): HA 4.352 4.352 4.731 -0.379 RESID 23 (C): C 178.687 178.687 175.592 3.095 RESID 23 (C): CA 55.224 55.224 58.203 -2.979 RESID 23 (C): CB 33.542 33.542 28.870 4.672 RESID 23 (C): H 7.788 7.788 7.849 -0.061 RESID 24 (E): N 120.341 120.341 120.945 -0.604 RESID 24 (E): HA 4.259 4.259 4.107 0.152 RESID 24 (E): C 180.516 180.516 177.470 3.046 RESID 24 (E): CA 58.412 58.412 58.918 -0.506 RESID 24 (E): CB 28.855 28.855 29.121 -0.266 RESID 24 (E): H 8.196 8.196 8.871 -0.675 RESID 25 (F): N 124.937 124.937 121.404 3.533 RESID 25 (F): HA 4.267 4.267 4.294 -0.027 RESID 25 (F): C 177.593 177.593 176.300 1.293 RESID 25 (F): CA 60.845 60.845 60.652 0.193 RESID 25 (F): CB 39.035 39.035 39.559 -0.524 RESID 25 (F): H 8.946 8.946 8.414 0.532 RESID 26 (E): N 114.486 114.486 117.726 -3.240 RESID 26 (E): HA 4.090 4.090 4.281 -0.191 RESID 26 (E): C 175.712 175.712 177.316 -1.604 RESID 26 (E): CA 56.249 56.249 55.903 0.346 RESID 26 (E): CB 29.418 29.418 29.020 0.398 RESID 26 (E): H 7.359 7.359 8.558 -1.199 RESID 27 (G): N 106.503 106.503 107.660 -1.157 RESID 27 (G): C 174.107 174.107 174.871 -0.764 RESID 27 (G): CA 45.426 45.426 45.424 0.002 RESID 27 (G): H 7.695 7.695 7.721 -0.026 RESID 28 (G): N 109.515 109.515 108.737 0.778 RESID 28 (G): C 172.079 172.079 173.033 -0.954 RESID 28 (G): CA 43.788 43.788 44.081 -0.293 RESID 28 (G): H 7.745 7.745 7.981 -0.236 RESID 29 (H): N 116.220 116.220 115.480 0.740 RESID 29 (H): HA 4.865 4.865 4.594 0.271 RESID 29 (H): C 174.118 174.118 174.152 -0.034 RESID 29 (H): CA 54.169 54.169 54.985 -0.816 RESID 29 (H): CB 33.436 33.436 33.443 -0.007 RESID 29 (H): H 8.412 8.412 7.761 0.651 RESID 30 (L): N 124.046 124.046 120.615 3.431 RESID 30 (L): HA 4.912 4.912 4.686 0.226 RESID 30 (L): C 178.158 178.158 177.611 0.547 RESID 30 (L): CA 56.817 56.817 55.064 1.753 RESID 30 (L): CB 42.534 42.534 42.449 0.085 RESID 30 (L): H 9.399 9.399 7.896 1.503 RESID 31 (A): N 126.730 126.730 126.317 0.413 RESID 31 (A): HA 4.403 4.403 4.115 0.288 RESID 31 (A): C 176.879 176.879 177.123 -0.244 RESID 31 (A): CA 52.006 52.006 51.941 0.065 RESID 31 (A): CB 19.593 19.593 17.244 2.349 RESID 31 (A): H 9.331 9.331 9.059 0.272 RESID 32 (T): N 111.206 111.206 120.226 -9.020 RESID 32 (T): HA 4.528 4.528 4.228 0.300 RESID 32 (T): C 174.899 174.899 175.093 -0.194 RESID 32 (T): CA 59.818 59.818 62.902 -3.084 RESID 32 (T): CB 70.949 70.949 69.767 1.182 RESID 32 (T): H 8.511 8.511 8.017 0.494 RESID 33 (Y): N 121.971 121.971 127.499 -5.528 RESID 33 (Y): HA 3.745 3.745 3.967 -0.222 RESID 33 (Y): C 176.176 176.176 177.360 -1.184 RESID 33 (Y): CA 62.320 62.320 63.445 -1.125 RESID 33 (Y): CB 38.737 38.737 38.497 0.240 RESID 33 (Y): H 8.623 8.623 8.834 -0.211 RESID 34 (K): N 116.509 116.509 119.696 -3.187 RESID 34 (K): HA 3.905 3.905 3.954 -0.049 RESID 34 (K): C 180.207 180.207 178.647 1.560 RESID 34 (K): CA 59.854 59.854 59.722 0.132 RESID 34 (K): CB 32.743 32.743 31.385 1.358 RESID 34 (K): H 8.284 8.284 8.369 -0.085 RESID 35 (Q): N 119.270 119.270 118.683 0.587 RESID 35 (Q): HA 3.822 3.822 3.981 -0.159 RESID 35 (Q): C 179.050 179.050 178.292 0.758 RESID 35 (Q): CA 58.402 58.402 58.353 0.049 RESID 35 (Q): CB 26.715 26.715 27.672 -0.957 RESID 35 (Q): H 7.747 7.747 7.950 -0.203 RESID 36 (L): N 122.992 122.992 120.516 2.476 RESID 36 (L): HA 3.891 3.891 3.602 0.289 RESID 36 (L): C 177.812 177.812 178.711 -0.899 RESID 36 (L): CA 58.166 58.166 57.720 0.446 RESID 36 (L): CB 41.981 41.981 41.660 0.321 RESID 36 (L): H 8.473 8.473 8.202 0.271 RESID 37 (E): N 120.512 120.512 119.459 1.053 RESID 37 (E): HA 4.244 4.244 3.778 0.466 RESID 37 (E): C 177.984 177.984 178.196 -0.212 RESID 37 (E): CA 58.018 58.018 58.917 -0.899 RESID 37 (E): CB 28.236 28.236 29.005 -0.769 RESID 37 (E): H 8.526 8.526 8.352 0.174 RESID 38 (A): N 121.256 121.256 120.195 1.061 RESID 38 (A): HA 3.995 3.995 4.160 -0.165 RESID 38 (A): C 180.513 180.513 179.047 1.466 RESID 38 (A): CA 54.968 54.968 54.475 0.493 RESID 38 (A): CB 17.792 17.792 18.460 -0.669 RESID 38 (A): H 7.806 7.806 7.288 0.518 RESID 39 (A): N 120.185 120.185 120.865 -0.680 RESID 39 (A): HA 4.164 4.164 4.197 -0.033 RESID 39 (A): C 180.063 180.063 179.616 0.447 RESID 39 (A): CA 54.064 54.064 54.080 -0.016 RESID 39 (A): CB 17.883 17.883 18.169 -0.286 RESID 39 (A): H 7.495 7.495 7.486 0.009 RESID 40 (R): N 124.604 124.604 119.140 5.464 RESID 40 (R): HA 4.658 4.658 4.118 0.540 RESID 40 (R): C 180.610 180.610 178.135 2.475 RESID 40 (R): CA 58.559 58.559 58.476 0.083 RESID 40 (R): CB 30.707 30.707 30.024 0.683 RESID 40 (R): H 8.789 8.789 8.449 0.340 RESID 41 (K): N 117.810 117.810 117.699 0.111 RESID 41 (K): HA 3.925 3.925 4.236 -0.311 RESID 41 (K): C 178.134 178.134 177.226 0.908 RESID 41 (K): CA 59.409 59.409 58.068 1.341 RESID 41 (K): CB 32.786 32.786 31.573 1.213 RESID 41 (K): H 8.267 8.267 7.657 0.610 RESID 42 (I): N 110.889 110.889 119.233 -8.344 RESID 42 (I): HA 4.581 4.581 4.270 0.311 RESID 42 (I): C 176.527 176.527 175.733 0.794 RESID 42 (I): CA 60.751 60.751 60.793 -0.042 RESID 42 (I): CB 37.739 37.739 38.032 -0.293 RESID 42 (I): H 7.263 7.263 8.075 -0.812 RESID 43 (G): N 108.366 108.366 108.717 -0.351 RESID 43 (G): C 173.880 173.880 174.400 -0.520 RESID 43 (G): CA 45.585 45.585 45.401 0.183 RESID 43 (G): H 7.816 7.816 7.536 0.280 RESID 44 (F): N 125.650 125.650 119.729 5.921 RESID 44 (F): HA 4.510 4.510 4.241 0.269 RESID 44 (F): C 171.183 171.183 174.915 -3.732 RESID 44 (F): CA 59.012 59.012 59.366 -0.354 RESID 44 (F): CB 39.986 39.986 39.842 0.144 RESID 44 (F): H 8.003 8.003 7.763 0.240 RESID 45 (H): N 126.999 126.999 126.639 0.360 RESID 45 (H): HA 4.728 4.728 4.778 -0.050 RESID 45 (H): C 175.134 175.134 172.845 2.289 RESID 45 (H): CA 55.539 55.539 55.304 0.235 RESID 45 (H): CB 34.586 34.586 31.736 2.849 RESID 45 (H): H 7.326 7.326 7.754 -0.428 RESID 46 (V): N 126.425 126.425 123.734 2.691 RESID 46 (V): HA 3.665 3.665 4.072 -0.407 RESID 46 (V): CA 61.647 61.647 60.541 1.106 RESID 46 (V): CB 35.141 35.141 35.649 -0.508 RESID 46 (V): H 8.147 8.147 7.888 0.259 RESID 47 (C): N 127.308 127.308 121.725 5.583 RESID 47 (C): HA 4.470 4.470 4.851 -0.381 RESID 47 (C): C 172.533 172.533 172.973 -0.440 RESID 47 (C): CA 55.259 55.259 58.782 -3.523 RESID 47 (C): CB 44.867 44.867 26.049 18.818 RESID 47 (C): H 8.675 8.675 8.651 0.024 RESID 48 (A): N 120.376 120.376 122.622 -2.246 RESID 48 (A): HA 4.278 4.278 4.504 -0.226 RESID 48 (A): C 173.936 173.936 175.074 -1.138 RESID 48 (A): CA 51.286 51.286 50.769 0.517 RESID 48 (A): CB 19.831 19.831 22.203 -2.373 RESID 48 (A): H 6.500 6.500 7.462 -0.962 RESID 49 (A): N 130.715 130.715 123.739 6.976 RESID 49 (A): HA 3.834 3.834 4.129 -0.295 RESID 49 (A): C 176.061 176.061 176.076 -0.015 RESID 49 (A): CA 53.466 53.466 50.978 2.488 RESID 49 (A): CB 18.332 18.332 20.141 -1.809 RESID 49 (A): H 8.424 8.424 8.175 0.249 RESID 50 (G): N 107.085 107.085 111.171 -4.086 RESID 50 (G): C 170.793 170.793 172.604 -1.811 RESID 50 (G): CA 43.792 43.792 44.029 -0.237 RESID 50 (G): H 8.746 8.746 8.044 0.702 RESID 51 (W): N 121.565 121.565 119.748 1.817 RESID 51 (W): HA 4.960 4.960 4.826 0.134 RESID 51 (W): C 174.095 174.095 175.321 -1.226 RESID 51 (W): CA 58.852 58.852 56.690 2.162 RESID 51 (W): CB 32.034 32.034 32.178 -0.144 RESID 51 (W): H 8.596 8.596 8.066 0.530 RESID 52 (M): N 118.713 118.713 120.423 -1.710 RESID 52 (M): HA 4.945 4.945 4.959 -0.014 RESID 52 (M): C 174.575 174.575 174.203 0.372 RESID 52 (M): CA 54.277 54.277 53.685 0.592 RESID 52 (M): CB 39.146 39.146 37.214 1.932 RESID 52 (M): H 9.116 9.116 8.696 0.420 RESID 53 (A): N 120.116 120.116 123.562 -3.446 RESID 53 (A): HA 4.186 4.186 4.190 -0.004 RESID 53 (A): C 178.250 178.250 178.354 -0.104 RESID 53 (A): CA 53.791 53.791 54.060 -0.269 RESID 53 (A): CB 19.462 19.462 19.107 0.355 RESID 53 (A): H 8.517 8.517 8.756 -0.239 RESID 54 (K): N 112.641 112.641 120.702 -8.061 RESID 54 (K): HA 3.857 3.857 3.862 -0.005 RESID 54 (K): C 175.913 175.913 176.839 -0.926 RESID 54 (K): CA 57.608 57.608 56.843 0.765 RESID 54 (K): CB 29.796 29.796 30.509 -0.713 RESID 54 (K): H 8.866 8.866 8.965 -0.099 RESID 55 (G): N 104.227 104.227 104.500 -0.273 RESID 55 (G): C 173.820 173.820 175.232 -1.412 RESID 55 (G): CA 45.933 45.933 45.870 0.063 RESID 55 (G): H 8.239 8.239 8.447 -0.208 RESID 56 (R): N 122.045 122.045 120.885 1.160 RESID 56 (R): HA 4.771 4.771 4.410 0.361 RESID 56 (R): C 173.828 173.828 175.678 -1.850 RESID 56 (R): CA 55.010 55.010 55.641 -0.631 RESID 56 (R): CB 31.939 31.939 28.837 3.102 RESID 56 (R): H 6.825 6.825 7.963 -1.138 RESID 57 (V): N 122.581 122.581 122.093 0.488 RESID 57 (V): HA 4.632 4.632 3.940 0.692 RESID 57 (V): C 173.775 173.775 174.996 -1.221 RESID 57 (V): CA 59.946 59.946 63.346 -3.401 RESID 57 (V): CB 35.191 35.191 32.117 3.074 RESID 57 (V): H 7.084 7.084 8.138 -1.054 RESID 58 (G): N 112.994 112.994 116.705 -3.711 RESID 58 (G): C 171.431 171.431 172.613 -1.182 RESID 58 (G): CA 46.285 46.285 45.365 0.920 RESID 58 (G): H 8.112 8.112 8.676 -0.564 RESID 59 (Y): N 111.540 111.540 118.869 -7.329 RESID 59 (Y): HA 4.337 4.337 4.748 -0.411 RESID 59 (Y): CA 55.972 55.972 53.512 2.460 RESID 59 (Y): CB 34.363 34.363 38.032 -3.669 RESID 59 (Y): H 7.796 7.796 8.058 -0.262 RESID 60 (P): HA 4.497 4.497 4.372 0.125 RESID 60 (P): CA 62.231 62.231 62.680 -0.449 RESID 60 (P): CB 33.314 33.314 32.775 0.539 RESID 61 (I): HA 4.444 4.444 4.477 -0.033 RESID 61 (I): CA 56.601 56.601 60.724 -4.123 RESID 61 (I): CB 38.417 38.417 39.094 -0.677 RESID 62 (V): HA 3.935 3.935 4.010 -0.075 RESID 62 (V): CA 64.377 64.377 64.498 -0.121 RESID 62 (V): CB 34.087 34.087 32.413 1.674 RESID 62 (V): H 11.229 11.229 8.697 2.532 RESID 63 (K): N 122.578 122.578 119.919 2.659 RESID 63 (K): HA 4.753 4.753 4.280 0.473 RESID 63 (K): CA 52.473 52.473 54.643 -2.170 RESID 63 (K): CB 32.983 32.983 31.691 1.292 RESID 63 (K): H 7.501 7.501 7.551 -0.050 RESID 64 (P): HA 4.362 4.362 4.338 0.024 RESID 64 (P): CA 63.124 63.124 63.024 0.100 RESID 64 (P): CB 32.121 32.121 32.270 -0.149 RESID 65 (G): CA 45.512 45.512 43.882 1.630 RESID 65 (G): H 8.377 8.377 7.808 0.569 RESID 66 (P): HA 4.010 4.010 4.239 -0.229 RESID 66 (P): C 177.072 177.072 177.346 -0.274 RESID 66 (P): CA 64.765 64.765 64.540 0.225 RESID 66 (P): CB 32.121 32.121 32.186 -0.065 RESID 67 (N): N 114.419 114.419 114.100 0.319 RESID 67 (N): HA 4.995 4.995 4.627 0.368 RESID 67 (N): C 173.872 173.872 174.349 -0.477 RESID 67 (N): CA 52.349 52.349 52.382 -0.033 RESID 67 (N): CB 38.955 38.955 37.652 1.303 RESID 67 (N): H 8.330 8.330 8.348 -0.018 RESID 68 (C): N 118.995 118.995 115.009 3.986 RESID 68 (C): HA 5.034 5.034 4.575 0.459 RESID 68 (C): CA 54.247 54.247 58.767 -4.520 RESID 68 (C): CB 44.260 44.260 28.547 15.713 RESID 68 (C): H 7.327 7.327 7.742 -0.415 RESID 70 (F): HA 4.305 4.305 3.953 0.352 RESID 70 (F): CA 58.889 58.889 61.063 -2.174 RESID 70 (F): CB 36.557 36.557 37.443 -0.886 RESID 71 (G): N 105.368 105.368 104.088 1.280 RESID 71 (G): CA 46.043 46.043 45.114 0.929 RESID 71 (G): H 7.339 7.339 8.369 -1.030 RESID 72 (K): N 120.404 120.404 123.523 -3.119 RESID 72 (K): HA 4.264 4.264 4.444 -0.180 RESID 72 (K): C 175.440 175.440 176.487 -1.047 RESID 72 (K): CA 56.413 56.413 56.165 0.248 RESID 72 (K): CB 33.686 33.686 32.513 1.173 RESID 72 (K): H 6.946 6.946 8.317 -1.371 RESID 73 (T): N 110.334 110.334 114.427 -4.093 RESID 73 (T): HA 4.233 4.233 5.031 -0.798 RESID 73 (T): C 173.774 173.774 175.243 -1.469 RESID 73 (T): CA 60.879 60.879 60.999 -0.120 RESID 73 (T): CB 70.841 70.841 71.123 -0.281 RESID 73 (T): H 7.911 7.911 8.008 -0.097 RESID 74 (G): N 109.589 109.589 108.744 0.845 RESID 74 (G): C 172.715 172.715 172.715 0.000 RESID 74 (G): CA 43.404 43.404 44.572 -1.168 RESID 74 (G): H 7.904 7.904 7.949 -0.045 RESID 75 (I): N 120.787 120.787 121.538 -0.751 RESID 75 (I): HA 4.221 4.221 4.115 0.106 RESID 75 (I): C 176.249 176.249 175.951 0.298 RESID 75 (I): CA 59.422 59.422 60.799 -1.377 RESID 75 (I): CB 36.008 36.008 38.633 -2.625 RESID 75 (I): H 8.265 8.265 8.233 0.032 RESID 76 (I): N 134.542 134.542 129.161 5.381 RESID 76 (I): HA 3.587 3.587 4.082 -0.495 RESID 76 (I): C 173.769 173.769 174.143 -0.374 RESID 76 (I): CA 59.599 59.599 58.477 1.121 RESID 76 (I): CB 33.139 33.139 34.847 -1.708 RESID 76 (I): H 8.660 8.660 8.384 0.276 RESID 77 (D): N 126.213 126.213 124.755 1.458 RESID 77 (D): HA 4.790 4.790 4.459 0.331 RESID 77 (D): C 176.390 176.390 176.229 0.161 RESID 77 (D): CA 52.927 52.927 53.619 -0.692 RESID 77 (D): CB 44.224 44.224 40.965 3.259 RESID 77 (D): H 7.925 7.925 7.785 0.140 RESID 78 (Y): N 126.424 126.424 124.855 1.569 RESID 78 (Y): HA 4.780 4.780 4.281 0.499 RESID 78 (Y): C 177.025 177.025 176.624 0.401 RESID 78 (Y): CA 54.257 54.257 58.214 -3.957 RESID 78 (Y): CB 36.513 36.513 38.211 -1.698 RESID 78 (Y): H 9.313 9.313 7.719 1.594 RESID 79 (G): N 110.776 110.776 109.006 1.770 RESID 79 (G): C 172.389 172.389 174.684 -2.295 RESID 79 (G): CA 44.317 44.317 45.438 -1.121 RESID 79 (G): H 8.880 8.880 8.514 0.366 RESID 80 (I): N 117.437 117.437 116.931 0.506 RESID 80 (I): HA 3.897 3.897 3.858 0.039 RESID 80 (I): C 177.495 177.495 175.516 1.979 RESID 80 (I): CA 61.293 61.293 62.493 -1.200 RESID 80 (I): CB 36.412 36.412 37.482 -1.070 RESID 80 (I): H 8.189 8.189 8.393 -0.204 RESID 81 (R): N 128.585 128.585 125.702 2.883 RESID 81 (R): HA 4.367 4.367 4.697 -0.330 RESID 81 (R): CA 52.745 52.745 54.503 -1.758 RESID 81 (R): CB 27.133 27.133 31.871 -4.738 RESID 81 (R): H 8.367 8.367 8.148 0.219 RESID 82 (L): HA 4.145 4.145 4.392 -0.247 RESID 82 (L): C 177.546 177.546 176.994 0.552 RESID 82 (L): CA 56.857 56.857 56.017 0.840 RESID 82 (L): CB 42.266 42.266 42.229 0.037 RESID 82 (L): H 8.226 8.226 8.641 -0.415 RESID 83 (N): N 115.779 115.779 116.139 -0.360 RESID 83 (N): HA 4.913 4.913 4.708 0.205 RESID 83 (N): C 175.764 175.764 176.782 -1.018 RESID 83 (N): CA 51.627 51.627 52.796 -1.169 RESID 83 (N): CB 37.505 37.505 36.873 0.632 RESID 83 (N): H 8.628 8.628 8.606 0.022 RESID 84 (R): N 121.554 121.554 119.279 2.275 RESID 84 (R): HA 4.637 4.637 4.052 0.585 RESID 84 (R): C 177.197 177.197 177.063 0.134 RESID 84 (R): CA 56.695 56.695 58.977 -2.283 RESID 84 (R): CB 29.361 29.361 29.169 0.192 RESID 84 (R): H 8.593 8.593 8.169 0.424 RESID 85 (S): N 116.623 116.623 112.701 3.922 RESID 85 (S): HA 4.628 4.628 4.579 0.049 RESID 85 (S): C 174.403 174.403 175.014 -0.611 RESID 85 (S): CA 58.827 58.827 58.926 -0.099 RESID 85 (S): CB 62.996 62.996 63.670 -0.674 RESID 85 (S): H 8.567 8.567 8.176 0.391 RESID 86 (E): N 121.171 121.171 121.774 -0.603 RESID 86 (E): HA 3.864 3.864 4.393 -0.529 RESID 86 (E): C 174.422 174.422 175.571 -1.149 RESID 86 (E): CA 57.520 57.520 56.532 0.988 RESID 86 (E): CB 31.292 31.292 30.576 0.716 RESID 86 (E): H 7.219 7.219 8.280 -1.061 RESID 87 (R): N 118.124 118.124 121.125 -3.001 RESID 87 (R): HA 4.687 4.687 4.707 -0.020 RESID 87 (R): C 173.408 173.408 175.582 -2.174 RESID 87 (R): CA 54.387 54.387 56.384 -1.997 RESID 87 (R): CB 31.544 31.544 32.102 -0.558 RESID 87 (R): H 7.263 7.263 8.526 -1.263 RESID 88 (W): N 121.383 121.383 120.223 1.160 RESID 88 (W): HA 4.899 4.899 4.747 0.152 RESID 88 (W): CA 54.508 54.508 57.043 -2.535 RESID 88 (W): CB 33.610 33.610 31.810 1.800 RESID 88 (W): H 8.811 8.811 9.279 -0.468 RESID 89 (D): N 119.285 119.285 119.255 0.030 RESID 89 (D): HA 5.602 5.602 4.708 0.894 RESID 89 (D): C 173.648 173.648 174.666 -1.018 RESID 89 (D): CA 54.558 54.558 52.737 1.821 RESID 89 (D): CB 40.438 40.438 42.410 -1.972 RESID 89 (D): H 8.552 8.552 8.470 0.082 RESID 90 (A): N 121.014 121.014 118.958 2.056 RESID 90 (A): HA 5.095 5.095 4.057 1.038 RESID 90 (A): C 175.076 175.076 174.617 0.459 RESID 90 (A): CA 52.089 52.089 51.302 0.787 RESID 90 (A): CB 23.118 23.118 21.632 1.486 RESID 90 (A): H 8.449 8.449 8.047 0.402 RESID 91 (Y): N 118.243 118.243 115.392 2.851 RESID 91 (Y): HA 5.072 5.072 4.967 0.105 RESID 91 (Y): C 174.671 174.671 173.691 0.980 RESID 91 (Y): CA 58.787 58.787 55.569 3.218 RESID 91 (Y): CB 40.686 40.686 39.692 0.994 RESID 91 (Y): H 8.421 8.421 8.045 0.376 RESID 92 (C): N 119.931 119.931 118.249 1.682 RESID 92 (C): HA 5.263 5.263 5.532 -0.269 RESID 92 (C): C 172.698 172.698 173.267 -0.569 RESID 92 (C): CA 50.601 50.601 57.734 -7.133 RESID 92 (C): CB 37.818 37.818 30.555 7.263 RESID 92 (C): H 8.459 8.459 9.062 -0.603 RESID 93 (Y): N 120.805 120.805 121.410 -0.605 RESID 93 (Y): HA 4.903 4.903 4.753 0.150 RESID 93 (Y): C 173.902 173.902 173.698 0.204 RESID 93 (Y): CA 57.096 57.096 56.212 0.884 RESID 93 (Y): CB 41.665 41.665 40.725 0.940 RESID 93 (Y): H 9.410 9.410 8.994 0.416 RESID 94 (N): N 124.511 124.511 125.213 -0.702 RESID 94 (N): HA 4.774 4.774 4.833 -0.059 RESID 94 (N): CA 49.599 49.599 52.298 -2.699 RESID 94 (N): CB 41.642 41.642 39.072 2.570 RESID 94 (N): H 7.832 7.832 8.577 -0.745 RESID 95 (P): HA 4.141 4.141 4.356 -0.215 RESID 95 (P): C 176.345 176.345 177.524 -1.179 RESID 95 (P): CA 63.800 63.800 64.476 -0.676 RESID 95 (P): CB 32.046 32.046 31.736 0.310 RESID 96 (H): N 116.009 116.009 120.221 -4.212 RESID 96 (H): HA 4.623 4.623 4.373 0.250 RESID 96 (H): C 173.999 173.999 175.497 -1.498 RESID 96 (H): CA 55.046 55.046 57.897 -2.851 RESID 96 (H): CB 28.821 28.821 29.465 -0.644 RESID 96 (H): H 8.354 8.354 8.188 0.166 RESID 97 (A): N 123.775 123.775 121.539 2.236 RESID 97 (A): HA 4.269 4.269 4.073 0.196 RESID 97 (A): C 176.350 176.350 176.405 -0.055 RESID 97 (A): CA 51.796 51.796 53.240 -1.444 RESID 97 (A): CB 19.648 19.648 18.730 0.918 RESID 97 (A): H 7.387 7.387 8.329 -0.942 N HA C CA CB H RESID 3 (Y): -3.532 -0.193 -0.279 -1.149 0.055 0.467 RESID 4 (H): 2.063 0.093 -1.380 -1.388 0.600 0.599 RESID 5 (R): 5.134 0.071 -1.404 -2.684 1.049 0.223 RESID 6 (E): -3.963 -0.238 1.289 -1.253 -0.027 -0.311 RESID 7 (A): -0.302 0.066 0.691 -0.774 0.966 -0.036 RESID 8 (R): 0.528 -0.209 0.739 0.562 -0.914 0.170 RESID 9 (S): -5.486 -0.329 -0.447 0.112 -1.006 -0.538 RESID 10 (G): -0.618 ----- -1.594 -0.295 ----- -0.211 RESID 11 (K): 1.285 -0.531 1.117 0.517 0.709 -0.183 RESID 12 (Y): 3.399 -0.140 -0.783 -4.629 -4.628 0.966 RESID 13 (K): -3.541 0.036 1.919 -0.629 1.736 0.169 RESID 14 (L): 2.467 -0.029 2.116 1.386 -2.172 1.760 RESID 15 (T): 2.718 0.406 -1.060 2.468 -0.408 0.352 RESID 16 (Y): -1.081 -1.334 -1.019 -0.217 0.838 -1.077 RESID 17 (A): -2.171 -0.308 2.456 0.465 0.406 2.067 RESID 18 (E): -1.194 -0.105 -0.351 -0.062 1.160 0.090 RESID 19 (A): 2.116 -0.058 -2.084 -0.301 1.645 0.077 RESID 20 (K): 1.327 -0.557 0.202 1.080 0.839 0.757 RESID 21 (A): -3.579 -0.088 1.213 0.179 -0.732 -0.405 RESID 22 (V): 8.138 0.036 1.425 1.440 -0.773 0.753 RESID 23 (C): -1.375 -0.379 3.095 -2.979 4.672 -0.061 RESID 24 (E): -0.604 0.152 3.046 -0.506 -0.266 -0.675 RESID 25 (F): 3.533 -0.027 1.293 0.193 -0.524 0.532 RESID 26 (E): -3.240 -0.191 -1.604 0.346 0.398 -1.199 RESID 27 (G): -1.157 ----- -0.764 0.002 ----- -0.026 RESID 28 (G): 0.778 ----- -0.954 -0.293 ----- -0.236 RESID 29 (H): 0.740 0.271 -0.034 -0.816 -0.007 0.651 RESID 30 (L): 3.431 0.226 0.547 1.753 0.085 1.503 RESID 31 (A): 0.413 0.288 -0.244 0.065 2.349 0.272 RESID 32 (T): -9.020 0.300 -0.194 -3.084 1.182 0.494 RESID 33 (Y): -5.528 -0.222 -1.184 -1.125 0.240 -0.211 RESID 34 (K): -3.187 -0.049 1.560 0.132 1.358 -0.085 RESID 35 (Q): 0.587 -0.159 0.758 0.049 -0.957 -0.203 RESID 36 (L): 2.476 0.289 -0.899 0.446 0.321 0.271 RESID 37 (E): 1.053 0.466 -0.212 -0.899 -0.769 0.174 RESID 38 (A): 1.061 -0.165 1.466 0.493 -0.669 0.518 RESID 39 (A): -0.680 -0.033 0.447 -0.016 -0.286 0.009 RESID 40 (R): 5.464 0.540 2.475 0.083 0.683 0.340 RESID 41 (K): 0.111 -0.311 0.908 1.341 1.213 0.610 RESID 42 (I): -8.344 0.311 0.794 -0.042 -0.293 -0.812 RESID 43 (G): -0.351 ----- -0.520 0.183 ----- 0.280 RESID 44 (F): 5.921 0.269 -3.732 -0.354 0.144 0.240 RESID 45 (H): 0.360 -0.050 2.289 0.235 2.849 -0.428 RESID 46 (V): 2.691 -0.407 ----- 1.106 -0.508 0.259 RESID 47 (C): 5.583 -0.381 -0.440 -3.523 18.818 0.024 RESID 48 (A): -2.246 -0.226 -1.138 0.517 -2.373 -0.962 RESID 49 (A): 6.976 -0.295 -0.015 2.488 -1.809 0.249 RESID 50 (G): -4.086 ----- -1.811 -0.237 ----- 0.702 RESID 51 (W): 1.817 0.134 -1.226 2.162 -0.144 0.530 RESID 52 (M): -1.710 -0.014 0.372 0.592 1.932 0.420 RESID 53 (A): -3.446 -0.004 -0.104 -0.269 0.355 -0.239 RESID 54 (K): -8.061 -0.005 -0.926 0.765 -0.713 -0.099 RESID 55 (G): -0.273 ----- -1.412 0.063 ----- -0.208 RESID 56 (R): 1.160 0.361 -1.850 -0.631 3.102 -1.138 RESID 57 (V): 0.488 0.692 -1.221 -3.401 3.074 -1.054 RESID 58 (G): -3.711 ----- -1.182 0.920 ----- -0.564 RESID 59 (Y): -7.329 -0.411 ----- 2.460 -3.669 -0.262 RESID 60 (P): ----- 0.125 ----- -0.449 0.539 ----- RESID 61 (I): ----- -0.033 ----- -4.123 -0.677 ----- RESID 62 (V): ----- -0.075 ----- -0.121 1.674 2.532 RESID 63 (K): 2.659 0.473 ----- -2.170 1.292 -0.050 RESID 64 (P): ----- 0.024 ----- 0.100 -0.149 ----- RESID 65 (G): ----- ----- ----- 1.630 ----- 0.569 RESID 66 (P): ----- -0.229 -0.274 0.225 -0.065 ----- RESID 67 (N): 0.319 0.368 -0.477 -0.033 1.303 -0.018 RESID 68 (C): 3.986 0.459 ----- -4.520 15.713 -0.415 RESID 70 (F): ----- 0.352 ----- -2.174 -0.886 ----- RESID 71 (G): 1.280 ----- ----- 0.929 ----- -1.030 RESID 72 (K): -3.119 -0.180 -1.047 0.248 1.173 -1.371 RESID 73 (T): -4.093 -0.798 -1.469 -0.120 -0.281 -0.097 RESID 74 (G): 0.845 ----- 0.000 -1.168 ----- -0.045 RESID 75 (I): -0.751 0.106 0.298 -1.377 -2.625 0.032 RESID 76 (I): 5.381 -0.495 -0.374 1.121 -1.708 0.276 RESID 77 (D): 1.458 0.331 0.161 -0.692 3.259 0.140 RESID 78 (Y): 1.569 0.499 0.401 -3.957 -1.698 1.594 RESID 79 (G): 1.770 ----- -2.295 -1.121 ----- 0.366 RESID 80 (I): 0.506 0.039 1.979 -1.200 -1.070 -0.204 RESID 81 (R): 2.883 -0.330 ----- -1.758 -4.738 0.219 RESID 82 (L): ----- -0.247 0.552 0.840 0.037 -0.415 RESID 83 (N): -0.360 0.205 -1.018 -1.169 0.632 0.022 RESID 84 (R): 2.275 0.585 0.134 -2.283 0.192 0.424 RESID 85 (S): 3.922 0.049 -0.611 -0.099 -0.674 0.391 RESID 86 (E): -0.603 -0.529 -1.149 0.988 0.716 -1.061 RESID 87 (R): -3.001 -0.020 -2.174 -1.997 -0.558 -1.263 RESID 88 (W): 1.160 0.152 ----- -2.535 1.800 -0.468 RESID 89 (D): 0.030 0.894 -1.018 1.821 -1.972 0.082 RESID 90 (A): 2.056 1.038 0.459 0.787 1.486 0.402 RESID 91 (Y): 2.851 0.105 0.980 3.218 0.994 0.376 RESID 92 (C): 1.682 -0.269 -0.569 -7.133 7.263 -0.603 RESID 93 (Y): -0.605 0.150 0.204 0.884 0.940 0.416 RESID 94 (N): -0.702 -0.059 ----- -2.699 2.570 -0.745 RESID 95 (P): ----- -0.215 -1.179 -0.676 0.310 ----- RESID 96 (H): -4.212 0.250 -1.498 -2.851 -0.644 0.166 RESID 97 (A): 2.236 0.196 -0.055 -1.444 0.918 -0.942 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 86 Average Difference: -0.067 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 106 Average Difference: -0.015 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 81 Average Difference: 0.130 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 95 Average Difference: 0.452 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 3.203 ppm Count: 84 Average Difference: -0.657 +/- 3.154 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 89 Average Difference: -0.054 +/- 0.694 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 118.520 4.222 RESID 2 (V): HA 5.257 5.257 4.298 0.959 RESID 2 (V): C 174.533 174.533 175.313 -0.780 RESID 2 (V): CA 60.536 60.536 60.242 0.294 RESID 2 (V): CB 33.278 33.278 32.112 1.166 RESID 2 (V): H 8.486 8.486 7.186 1.300 RESID 3 (Y): N 120.172 120.172 119.675 0.497 RESID 3 (Y): HA 4.964 4.964 5.048 -0.084 RESID 3 (Y): C 173.399 173.399 173.713 -0.314 RESID 3 (Y): CA 56.073 56.073 56.476 -0.403 RESID 3 (Y): CB 40.278 40.278 40.467 -0.189 RESID 3 (Y): H 8.715 8.715 7.885 0.830 RESID 4 (H): N 121.237 121.237 119.951 1.286 RESID 4 (H): HA 4.929 4.929 5.082 -0.153 RESID 4 (H): C 172.844 172.844 175.051 -2.207 RESID 4 (H): CA 54.154 54.154 54.990 -0.836 RESID 4 (H): CB 30.961 30.961 30.862 0.099 RESID 4 (H): H 9.414 9.414 8.395 1.019 RESID 5 (R): N 128.770 128.770 124.555 4.215 RESID 5 (R): HA 4.619 4.619 4.666 -0.047 RESID 5 (R): C 172.967 172.967 175.643 -2.676 RESID 5 (R): CA 53.177 53.177 55.418 -2.241 RESID 5 (R): CB 33.832 33.832 32.005 1.827 RESID 5 (R): H 8.805 8.805 8.622 0.183 RESID 6 (E): N 121.037 121.037 121.634 -0.597 RESID 6 (E): HA 4.490 4.490 4.559 -0.069 RESID 6 (E): C 176.264 176.264 175.787 0.477 RESID 6 (E): CA 53.336 53.336 55.786 -2.450 RESID 6 (E): CB 33.133 33.133 31.245 1.888 RESID 6 (E): H 8.232 8.232 8.625 -0.393 RESID 7 (A): N 123.438 123.438 128.065 -4.627 RESID 7 (A): HA 4.215 4.215 4.291 -0.076 RESID 7 (A): C 178.419 178.419 179.193 -0.774 RESID 7 (A): CA 52.182 52.182 52.343 -0.161 RESID 7 (A): CB 20.128 20.128 19.622 0.506 RESID 7 (A): H 8.756 8.756 8.644 0.112 RESID 8 (R): N 122.559 122.559 119.734 2.825 RESID 8 (R): HA 3.998 3.998 4.053 -0.055 RESID 8 (R): C 177.448 177.448 177.034 0.414 RESID 8 (R): CA 58.660 58.660 58.221 0.439 RESID 8 (R): CB 29.406 29.406 30.046 -0.640 RESID 8 (R): H 8.945 8.945 8.708 0.237 RESID 9 (S): N 107.309 107.309 112.563 -5.254 RESID 9 (S): HA 4.261 4.261 4.303 -0.042 RESID 9 (S): C 174.411 174.411 175.149 -0.738 RESID 9 (S): CA 58.081 58.081 58.107 -0.026 RESID 9 (S): CB 62.972 62.972 62.549 0.423 RESID 9 (S): H 7.445 7.445 7.803 -0.358 RESID 10 (G): N 109.574 109.574 109.552 0.022 RESID 10 (G): C 171.580 171.580 174.528 -2.948 RESID 10 (G): CA 44.036 44.036 45.934 -1.898 RESID 10 (G): H 7.379 7.379 7.655 -0.276 RESID 11 (K): N 121.683 121.683 119.441 2.242 RESID 11 (K): HA 3.993 3.993 3.802 0.191 RESID 11 (K): C 175.995 175.995 174.427 1.568 RESID 11 (K): CA 57.374 57.374 55.386 1.988 RESID 11 (K): CB 34.009 34.009 33.119 0.890 RESID 11 (K): H 8.040 8.040 7.424 0.616 RESID 12 (Y): N 122.956 122.956 116.786 6.170 RESID 12 (Y): HA 3.990 3.990 4.297 -0.307 RESID 12 (Y): C 173.905 173.905 175.182 -1.277 RESID 12 (Y): CA 54.397 54.397 58.120 -3.723 RESID 12 (Y): CB 32.105 32.105 36.377 -4.272 RESID 12 (Y): H 9.830 9.830 8.066 1.764 RESID 13 (K): N 114.683 114.683 121.023 -6.340 RESID 13 (K): HA 4.577 4.577 4.541 0.036 RESID 13 (K): C 176.999 176.999 174.609 2.390 RESID 13 (K): CA 55.014 55.014 55.794 -0.780 RESID 13 (K): CB 35.021 35.021 33.010 2.011 RESID 13 (K): H 8.445 8.445 8.523 -0.078 RESID 14 (L): N 123.176 123.176 120.965 2.211 RESID 14 (L): HA 5.122 5.122 4.992 0.130 RESID 14 (L): C 178.304 178.304 176.457 1.847 RESID 14 (L): CA 54.800 54.800 53.783 1.017 RESID 14 (L): CB 43.528 43.528 45.397 -1.869 RESID 14 (L): H 9.479 9.479 8.186 1.293 RESID 15 (T): N 116.144 116.144 117.754 -1.610 RESID 15 (T): HA 5.485 5.485 4.612 0.873 RESID 15 (T): C 174.697 174.697 174.758 -0.061 RESID 15 (T): CA 61.722 61.722 60.907 0.814 RESID 15 (T): CB 70.914 70.914 71.578 -0.664 RESID 15 (T): H 8.792 8.792 8.433 0.359 RESID 16 (Y): N 120.594 120.594 125.281 -4.687 RESID 16 (Y): HA 2.375 2.375 3.963 -1.588 RESID 16 (Y): C 176.133 176.133 176.584 -0.451 RESID 16 (Y): CA 61.408 61.408 62.793 -1.385 RESID 16 (Y): CB 36.889 36.889 37.979 -1.090 RESID 16 (Y): H 7.402 7.402 8.285 -0.883 RESID 17 (A): N 118.108 118.108 120.311 -2.203 RESID 17 (A): HA 3.509 3.509 3.568 -0.059 RESID 17 (A): C 181.575 181.575 179.442 2.133 RESID 17 (A): CA 54.732 54.732 54.772 -0.040 RESID 17 (A): CB 18.124 18.124 17.950 0.174 RESID 17 (A): H 8.545 8.545 8.513 0.032 RESID 18 (E): N 117.696 117.696 119.089 -1.393 RESID 18 (E): HA 3.879 3.879 3.893 -0.014 RESID 18 (E): C 178.624 178.624 178.718 -0.094 RESID 18 (E): CA 58.432 58.432 58.998 -0.566 RESID 18 (E): CB 30.814 30.814 29.301 1.513 RESID 18 (E): H 7.327 7.327 7.767 -0.440 RESID 19 (A): N 124.629 124.629 120.780 3.849 RESID 19 (A): HA 3.871 3.871 4.084 -0.213 RESID 19 (A): C 177.371 177.371 179.144 -1.773 RESID 19 (A): CA 54.955 54.955 55.058 -0.103 RESID 19 (A): CB 19.893 19.893 18.388 1.505 RESID 19 (A): H 8.744 8.744 8.663 0.081 RESID 20 (K): N 117.842 117.842 118.023 -0.181 RESID 20 (K): HA 3.435 3.435 4.048 -0.613 RESID 20 (K): C 178.017 178.017 177.972 0.045 RESID 20 (K): CA 60.086 60.086 58.433 1.653 RESID 20 (K): CB 33.186 33.186 32.149 1.037 RESID 20 (K): H 8.188 8.188 7.314 0.874 RESID 21 (A): N 117.564 117.564 122.855 -5.291 RESID 21 (A): HA 4.040 4.040 4.102 -0.062 RESID 21 (A): C 180.598 180.598 179.432 1.166 RESID 21 (A): CA 54.991 54.991 54.808 0.183 RESID 21 (A): CB 18.071 18.071 18.910 -0.839 RESID 21 (A): H 7.382 7.382 7.651 -0.269 RESID 22 (V): N 120.351 120.351 114.561 5.790 RESID 22 (V): HA 3.883 3.883 3.969 -0.086 RESID 22 (V): C 177.921 177.921 176.571 1.350 RESID 22 (V): CA 66.242 66.242 64.142 2.100 RESID 22 (V): CB 31.136 31.136 31.868 -0.732 RESID 22 (V): H 8.203 8.203 7.650 0.553 RESID 23 (C): N 116.368 116.368 117.924 -1.556 RESID 23 (C): HA 4.352 4.352 4.572 -0.220 RESID 23 (C): C 178.687 178.687 174.157 4.530 RESID 23 (C): CA 55.224 55.224 57.927 -2.703 RESID 23 (C): CB 33.542 33.542 29.288 4.254 RESID 23 (C): H 7.788 7.788 7.922 -0.134 RESID 24 (E): N 120.341 120.341 119.721 0.620 RESID 24 (E): HA 4.259 4.259 3.840 0.419 RESID 24 (E): C 180.516 180.516 176.454 4.062 RESID 24 (E): CA 58.412 58.412 58.410 0.002 RESID 24 (E): CB 28.855 28.855 29.133 -0.278 RESID 24 (E): H 8.196 8.196 8.882 -0.686 RESID 25 (F): N 124.937 124.937 118.244 6.693 RESID 25 (F): HA 4.267 4.267 4.151 0.116 RESID 25 (F): C 177.593 177.593 176.637 0.956 RESID 25 (F): CA 60.845 60.845 61.194 -0.349 RESID 25 (F): CB 39.035 39.035 39.169 -0.134 RESID 25 (F): H 8.946 8.946 8.382 0.564 RESID 26 (E): N 114.486 114.486 119.643 -5.157 RESID 26 (E): HA 4.090 4.090 4.155 -0.065 RESID 26 (E): C 175.712 175.712 177.174 -1.462 RESID 26 (E): CA 56.249 56.249 56.938 -0.689 RESID 26 (E): CB 29.418 29.418 29.341 0.077 RESID 26 (E): H 7.359 7.359 8.627 -1.268 RESID 27 (G): N 106.503 106.503 107.019 -0.516 RESID 27 (G): C 174.107 174.107 174.242 -0.135 RESID 27 (G): CA 45.426 45.426 44.773 0.653 RESID 27 (G): H 7.695 7.695 7.709 -0.014 RESID 28 (G): N 109.515 109.515 108.206 1.309 RESID 28 (G): C 172.079 172.079 173.369 -1.290 RESID 28 (G): CA 43.788 43.788 44.856 -1.068 RESID 28 (G): H 7.745 7.745 7.637 0.108 RESID 29 (H): N 116.220 116.220 115.959 0.261 RESID 29 (H): HA 4.865 4.865 4.871 -0.006 RESID 29 (H): C 174.118 174.118 174.937 -0.819 RESID 29 (H): CA 54.169 54.169 55.754 -1.585 RESID 29 (H): CB 33.436 33.436 33.754 -0.318 RESID 29 (H): H 8.412 8.412 7.842 0.570 RESID 30 (L): N 124.046 124.046 122.057 1.989 RESID 30 (L): HA 4.912 4.912 4.370 0.542 RESID 30 (L): C 178.158 178.158 177.508 0.650 RESID 30 (L): CA 56.817 56.817 55.736 1.081 RESID 30 (L): CB 42.534 42.534 42.402 0.132 RESID 30 (L): H 9.399 9.399 8.884 0.515 RESID 31 (A): N 126.730 126.730 125.049 1.681 RESID 31 (A): HA 4.403 4.403 4.108 0.295 RESID 31 (A): C 176.879 176.879 176.928 -0.049 RESID 31 (A): CA 52.006 52.006 52.971 -0.965 RESID 31 (A): CB 19.593 19.593 18.342 1.251 RESID 31 (A): H 9.331 9.331 8.441 0.890 RESID 32 (T): N 111.206 111.206 117.933 -6.727 RESID 32 (T): HA 4.528 4.528 4.346 0.182 RESID 32 (T): C 174.899 174.899 175.252 -0.353 RESID 32 (T): CA 59.818 59.818 60.481 -0.663 RESID 32 (T): CB 70.949 70.949 71.116 -0.167 RESID 32 (T): H 8.511 8.511 7.812 0.699 RESID 33 (Y): N 121.971 121.971 125.835 -3.864 RESID 33 (Y): HA 3.745 3.745 4.068 -0.323 RESID 33 (Y): C 176.176 176.176 177.213 -1.037 RESID 33 (Y): CA 62.320 62.320 62.880 -0.560 RESID 33 (Y): CB 38.737 38.737 38.641 0.096 RESID 33 (Y): H 8.623 8.623 9.030 -0.407 RESID 34 (K): N 116.509 116.509 117.593 -1.084 RESID 34 (K): HA 3.905 3.905 3.976 -0.071 RESID 34 (K): C 180.207 180.207 178.799 1.408 RESID 34 (K): CA 59.854 59.854 59.843 0.011 RESID 34 (K): CB 32.743 32.743 32.019 0.724 RESID 34 (K): H 8.284 8.284 7.878 0.406 RESID 35 (Q): N 119.270 119.270 118.956 0.314 RESID 35 (Q): HA 3.822 3.822 4.058 -0.236 RESID 35 (Q): C 179.050 179.050 178.313 0.737 RESID 35 (Q): CA 58.402 58.402 58.079 0.323 RESID 35 (Q): CB 26.715 26.715 27.909 -1.194 RESID 35 (Q): H 7.747 7.747 7.727 0.020 RESID 36 (L): N 122.992 122.992 120.893 2.099 RESID 36 (L): HA 3.891 3.891 3.681 0.210 RESID 36 (L): C 177.812 177.812 178.355 -0.543 RESID 36 (L): CA 58.166 58.166 57.823 0.343 RESID 36 (L): CB 41.981 41.981 41.721 0.260 RESID 36 (L): H 8.473 8.473 8.540 -0.067 RESID 37 (E): N 120.512 120.512 119.280 1.232 RESID 37 (E): HA 4.244 4.244 3.681 0.563 RESID 37 (E): C 177.984 177.984 178.544 -0.560 RESID 37 (E): CA 58.018 58.018 59.531 -1.513 RESID 37 (E): CB 28.236 28.236 29.385 -1.149 RESID 37 (E): H 8.526 8.526 8.363 0.164 RESID 38 (A): N 121.256 121.256 120.524 0.732 RESID 38 (A): HA 3.995 3.995 4.078 -0.083 RESID 38 (A): C 180.513 180.513 178.675 1.838 RESID 38 (A): CA 54.968 54.968 54.364 0.604 RESID 38 (A): CB 17.792 17.792 18.186 -0.394 RESID 38 (A): H 7.806 7.806 7.465 0.341 RESID 39 (A): N 120.185 120.185 121.057 -0.872 RESID 39 (A): HA 4.164 4.164 4.031 0.133 RESID 39 (A): C 180.063 180.063 180.050 0.013 RESID 39 (A): CA 54.064 54.064 54.069 -0.005 RESID 39 (A): CB 17.883 17.883 18.741 -0.858 RESID 39 (A): H 7.495 7.495 7.371 0.124 RESID 40 (R): N 124.604 124.604 118.447 6.157 RESID 40 (R): HA 4.658 4.658 4.194 0.464 RESID 40 (R): C 180.610 180.610 179.125 1.485 RESID 40 (R): CA 58.559 58.559 57.987 0.572 RESID 40 (R): CB 30.707 30.707 29.469 1.238 RESID 40 (R): H 8.789 8.789 8.245 0.544 RESID 41 (K): N 117.810 117.810 119.356 -1.546 RESID 41 (K): HA 3.925 3.925 4.170 -0.245 RESID 41 (K): C 178.134 178.134 177.428 0.706 RESID 41 (K): CA 59.409 59.409 58.572 0.837 RESID 41 (K): CB 32.786 32.786 32.281 0.505 RESID 41 (K): H 8.267 8.267 7.507 0.760 RESID 42 (I): N 110.889 110.889 117.471 -6.582 RESID 42 (I): HA 4.581 4.581 4.336 0.245 RESID 42 (I): C 176.527 176.527 176.836 -0.309 RESID 42 (I): CA 60.751 60.751 59.385 1.366 RESID 42 (I): CB 37.739 37.739 36.962 0.777 RESID 42 (I): H 7.263 7.263 7.945 -0.682 RESID 43 (G): N 108.366 108.366 108.073 0.293 RESID 43 (G): C 173.880 173.880 174.678 -0.798 RESID 43 (G): CA 45.585 45.585 45.281 0.304 RESID 43 (G): H 7.816 7.816 7.668 0.148 RESID 44 (F): N 125.650 125.650 123.126 2.524 RESID 44 (F): HA 4.510 4.510 4.273 0.237 RESID 44 (F): C 171.183 171.183 174.837 -3.654 RESID 44 (F): CA 59.012 59.012 58.368 0.644 RESID 44 (F): CB 39.986 39.986 39.184 0.802 RESID 44 (F): H 8.003 8.003 7.512 0.491 RESID 45 (H): N 126.999 126.999 126.323 0.676 RESID 45 (H): HA 4.728 4.728 4.665 0.062 RESID 45 (H): C 175.134 175.134 173.584 1.550 RESID 45 (H): CA 55.539 55.539 55.759 -0.220 RESID 45 (H): CB 34.586 34.586 30.419 4.167 RESID 45 (H): H 7.326 7.326 8.044 -0.718 RESID 46 (V): N 126.425 126.425 126.221 0.204 RESID 46 (V): HA 3.665 3.665 3.950 -0.285 RESID 46 (V): CA 61.647 61.647 60.742 0.905 RESID 46 (V): CB 35.141 35.141 36.148 -1.006 RESID 46 (V): H 8.147 8.147 8.092 0.055 RESID 47 (C): N 127.308 127.308 121.938 5.370 RESID 47 (C): HA 4.470 4.470 4.700 -0.231 RESID 47 (C): C 172.533 172.533 172.976 -0.443 RESID 47 (C): CA 55.259 55.259 58.769 -3.510 RESID 47 (C): CB 44.867 44.867 26.858 18.009 RESID 47 (C): H 8.675 8.675 8.712 -0.037 RESID 48 (A): N 120.376 120.376 122.065 -1.689 RESID 48 (A): HA 4.278 4.278 4.371 -0.093 RESID 48 (A): C 173.936 173.936 174.390 -0.454 RESID 48 (A): CA 51.286 51.286 51.370 -0.084 RESID 48 (A): CB 19.831 19.831 22.725 -2.894 RESID 48 (A): H 6.500 6.500 7.935 -1.435 RESID 49 (A): N 130.715 130.715 123.848 6.867 RESID 49 (A): HA 3.834 3.834 5.089 -1.255 RESID 49 (A): C 176.061 176.061 176.596 -0.535 RESID 49 (A): CA 53.466 53.466 50.472 2.994 RESID 49 (A): CB 18.332 18.332 19.918 -1.586 RESID 49 (A): H 8.424 8.424 8.103 0.321 RESID 50 (G): N 107.085 107.085 110.895 -3.810 RESID 50 (G): C 170.793 170.793 172.604 -1.811 RESID 50 (G): CA 43.792 43.792 43.792 -0.000 RESID 50 (G): H 8.746 8.746 7.859 0.887 RESID 51 (W): N 121.565 121.565 122.553 -0.988 RESID 51 (W): HA 4.960 4.960 4.720 0.240 RESID 51 (W): C 174.095 174.095 176.116 -2.021 RESID 51 (W): CA 58.852 58.852 58.014 0.838 RESID 51 (W): CB 32.034 32.034 29.212 2.822 RESID 51 (W): H 8.596 8.596 8.034 0.562 RESID 52 (M): N 118.713 118.713 123.722 -5.009 RESID 52 (M): HA 4.945 4.945 4.936 0.009 RESID 52 (M): C 174.575 174.575 176.219 -1.644 RESID 52 (M): CA 54.277 54.277 54.085 0.192 RESID 52 (M): CB 39.146 39.146 35.279 3.866 RESID 52 (M): H 9.116 9.116 8.877 0.239 RESID 53 (A): N 120.116 120.116 121.269 -1.153 RESID 53 (A): HA 4.186 4.186 4.205 -0.019 RESID 53 (A): C 178.250 178.250 178.557 -0.307 RESID 53 (A): CA 53.791 53.791 54.007 -0.216 RESID 53 (A): CB 19.462 19.462 18.932 0.530 RESID 53 (A): H 8.517 8.517 8.759 -0.242 RESID 54 (K): N 112.641 112.641 121.985 -9.344 RESID 54 (K): HA 3.857 3.857 3.888 -0.031 RESID 54 (K): C 175.913 175.913 176.087 -0.174 RESID 54 (K): CA 57.608 57.608 57.355 0.253 RESID 54 (K): CB 29.796 29.796 31.752 -1.956 RESID 54 (K): H 8.866 8.866 9.251 -0.385 RESID 55 (G): N 104.227 104.227 105.042 -0.815 RESID 55 (G): C 173.820 173.820 173.971 -0.151 RESID 55 (G): CA 45.933 45.933 45.373 0.560 RESID 55 (G): H 8.239 8.239 8.457 -0.218 RESID 56 (R): N 122.045 122.045 119.686 2.359 RESID 56 (R): HA 4.771 4.771 4.374 0.397 RESID 56 (R): C 173.828 173.828 175.036 -1.208 RESID 56 (R): CA 55.010 55.010 56.123 -1.113 RESID 56 (R): CB 31.939 31.939 31.927 0.012 RESID 56 (R): H 6.825 6.825 7.828 -1.003 RESID 57 (V): N 122.581 122.581 123.840 -1.259 RESID 57 (V): HA 4.632 4.632 4.983 -0.351 RESID 57 (V): C 173.775 173.775 174.896 -1.121 RESID 57 (V): CA 59.946 59.946 60.355 -0.409 RESID 57 (V): CB 35.191 35.191 34.741 0.450 RESID 57 (V): H 7.084 7.084 8.154 -1.070 RESID 58 (G): N 112.994 112.994 113.360 -0.366 RESID 58 (G): C 171.431 171.431 172.368 -0.937 RESID 58 (G): CA 46.285 46.285 45.540 0.745 RESID 58 (G): H 8.112 8.112 7.706 0.406 RESID 59 (Y): N 111.540 111.540 118.656 -7.116 RESID 59 (Y): HA 4.337 4.337 5.235 -0.898 RESID 59 (Y): CA 55.972 55.972 54.032 1.940 RESID 59 (Y): CB 34.363 34.363 38.356 -3.993 RESID 59 (Y): H 7.796 7.796 8.350 -0.554 RESID 60 (P): HA 4.497 4.497 4.228 0.269 RESID 60 (P): CA 62.231 62.231 62.609 -0.378 RESID 60 (P): CB 33.314 33.314 32.321 0.994 RESID 61 (I): HA 4.444 4.444 4.481 -0.037 RESID 61 (I): CA 56.601 56.601 59.786 -3.185 RESID 61 (I): CB 38.417 38.417 41.817 -3.400 RESID 62 (V): HA 3.935 3.935 3.762 0.173 RESID 62 (V): CA 64.377 64.377 65.877 -1.500 RESID 62 (V): CB 34.087 34.087 31.850 2.237 RESID 62 (V): H 11.229 11.229 8.999 2.230 RESID 63 (K): N 122.578 122.578 114.944 7.634 RESID 63 (K): HA 4.753 4.753 4.397 0.356 RESID 63 (K): CA 52.473 52.473 56.392 -3.919 RESID 63 (K): CB 32.983 32.983 32.056 0.927 RESID 63 (K): H 7.501 7.501 8.106 -0.605 RESID 64 (P): HA 4.362 4.362 4.411 -0.049 RESID 64 (P): CA 63.124 63.124 63.113 0.011 RESID 64 (P): CB 32.121 32.121 31.858 0.263 RESID 65 (G): CA 45.512 45.512 44.939 0.573 RESID 65 (G): H 8.377 8.377 8.263 0.114 RESID 66 (P): HA 4.010 4.010 4.351 -0.341 RESID 66 (P): C 177.072 177.072 177.125 -0.053 RESID 66 (P): CA 64.765 64.765 64.514 0.251 RESID 66 (P): CB 32.121 32.121 32.038 0.083 RESID 67 (N): N 114.419 114.419 116.971 -2.552 RESID 67 (N): HA 4.995 4.995 4.667 0.328 RESID 67 (N): C 173.872 173.872 174.819 -0.947 RESID 67 (N): CA 52.349 52.349 53.702 -1.353 RESID 67 (N): CB 38.955 38.955 38.405 0.550 RESID 67 (N): H 8.330 8.330 8.755 -0.425 RESID 68 (C): N 118.995 118.995 115.442 3.553 RESID 68 (C): HA 5.034 5.034 4.697 0.337 RESID 68 (C): CA 54.247 54.247 57.314 -3.067 RESID 68 (C): CB 44.260 44.260 30.493 13.767 RESID 68 (C): H 7.327 7.327 7.523 -0.196 RESID 70 (F): HA 4.305 4.305 4.753 -0.448 RESID 70 (F): CA 58.889 58.889 58.062 0.827 RESID 70 (F): CB 36.557 36.557 40.501 -3.944 RESID 71 (G): N 105.368 105.368 115.179 -9.811 RESID 71 (G): CA 46.043 46.043 45.717 0.326 RESID 71 (G): H 7.339 7.339 8.843 -1.504 RESID 72 (K): N 120.404 120.404 123.886 -3.482 RESID 72 (K): HA 4.264 4.264 4.394 -0.130 RESID 72 (K): C 175.440 175.440 175.827 -0.387 RESID 72 (K): CA 56.413 56.413 56.708 -0.295 RESID 72 (K): CB 33.686 33.686 32.772 0.914 RESID 72 (K): H 6.946 6.946 8.148 -1.202 RESID 73 (T): N 110.334 110.334 111.697 -1.363 RESID 73 (T): HA 4.233 4.233 4.400 -0.167 RESID 73 (T): C 173.774 173.774 173.963 -0.189 RESID 73 (T): CA 60.879 60.879 60.732 0.147 RESID 73 (T): CB 70.841 70.841 71.915 -1.074 RESID 73 (T): H 7.911 7.911 7.914 -0.003 RESID 74 (G): N 109.589 109.589 109.438 0.151 RESID 74 (G): C 172.715 172.715 175.257 -2.542 RESID 74 (G): CA 43.404 43.404 44.631 -1.227 RESID 74 (G): H 7.904 7.904 8.409 -0.505 RESID 75 (I): N 120.787 120.787 121.600 -0.813 RESID 75 (I): HA 4.221 4.221 3.602 0.619 RESID 75 (I): C 176.249 176.249 175.986 0.263 RESID 75 (I): CA 59.422 59.422 62.283 -2.861 RESID 75 (I): CB 36.008 36.008 38.187 -2.179 RESID 75 (I): H 8.265 8.265 8.116 0.149 RESID 76 (I): N 134.542 134.542 127.006 7.536 RESID 76 (I): HA 3.587 3.587 4.147 -0.560 RESID 76 (I): C 173.769 173.769 175.035 -1.266 RESID 76 (I): CA 59.599 59.599 59.404 0.195 RESID 76 (I): CB 33.139 33.139 37.838 -4.699 RESID 76 (I): H 8.660 8.660 7.896 0.764 RESID 77 (D): N 126.213 126.213 127.973 -1.760 RESID 77 (D): HA 4.790 4.790 4.746 0.044 RESID 77 (D): C 176.390 176.390 175.501 0.889 RESID 77 (D): CA 52.927 52.927 53.313 -0.386 RESID 77 (D): CB 44.224 44.224 40.958 3.266 RESID 77 (D): H 7.925 7.925 8.558 -0.633 RESID 78 (Y): N 126.424 126.424 126.658 -0.234 RESID 78 (Y): HA 4.780 4.780 4.321 0.459 RESID 78 (Y): C 177.025 177.025 176.305 0.720 RESID 78 (Y): CA 54.257 54.257 58.520 -4.263 RESID 78 (Y): CB 36.513 36.513 39.931 -3.418 RESID 78 (Y): H 9.313 9.313 8.718 0.595 RESID 79 (G): N 110.776 110.776 109.253 1.523 RESID 79 (G): C 172.389 172.389 173.266 -0.877 RESID 79 (G): CA 44.317 44.317 45.386 -1.069 RESID 79 (G): H 8.880 8.880 8.143 0.737 RESID 80 (I): N 117.437 117.437 122.751 -5.314 RESID 80 (I): HA 3.897 3.897 4.254 -0.357 RESID 80 (I): C 177.495 177.495 174.401 3.094 RESID 80 (I): CA 61.293 61.293 60.519 0.774 RESID 80 (I): CB 36.412 36.412 40.811 -4.399 RESID 80 (I): H 8.189 8.189 7.822 0.367 RESID 81 (R): N 128.585 128.585 125.319 3.266 RESID 81 (R): HA 4.367 4.367 4.719 -0.352 RESID 81 (R): CA 52.745 52.745 54.777 -2.032 RESID 81 (R): CB 27.133 27.133 30.091 -2.958 RESID 81 (R): H 8.367 8.367 8.830 -0.463 RESID 82 (L): HA 4.145 4.145 4.605 -0.460 RESID 82 (L): C 177.546 177.546 177.168 0.378 RESID 82 (L): CA 56.857 56.857 56.116 0.741 RESID 82 (L): CB 42.266 42.266 41.952 0.314 RESID 82 (L): H 8.226 8.226 8.665 -0.439 RESID 83 (N): N 115.779 115.779 117.360 -1.581 RESID 83 (N): HA 4.913 4.913 4.730 0.183 RESID 83 (N): C 175.764 175.764 176.665 -0.901 RESID 83 (N): CA 51.627 51.627 52.921 -1.294 RESID 83 (N): CB 37.505 37.505 36.963 0.542 RESID 83 (N): H 8.628 8.628 8.612 0.016 RESID 84 (R): N 121.554 121.554 118.223 3.331 RESID 84 (R): HA 4.637 4.637 3.739 0.898 RESID 84 (R): C 177.197 177.197 176.662 0.535 RESID 84 (R): CA 56.695 56.695 58.703 -2.008 RESID 84 (R): CB 29.361 29.361 28.872 0.489 RESID 84 (R): H 8.593 8.593 8.109 0.484 RESID 85 (S): N 116.623 116.623 113.075 3.548 RESID 85 (S): HA 4.628 4.628 4.451 0.177 RESID 85 (S): C 174.403 174.403 175.022 -0.619 RESID 85 (S): CA 58.827 58.827 59.307 -0.480 RESID 85 (S): CB 62.996 62.996 63.183 -0.187 RESID 85 (S): H 8.567 8.567 8.187 0.380 RESID 86 (E): N 121.171 121.171 123.183 -2.012 RESID 86 (E): HA 3.864 3.864 4.536 -0.672 RESID 86 (E): C 174.422 174.422 175.152 -0.730 RESID 86 (E): CA 57.520 57.520 55.969 1.551 RESID 86 (E): CB 31.292 31.292 31.549 -0.257 RESID 86 (E): H 7.219 7.219 8.419 -1.200 RESID 87 (R): N 118.124 118.124 119.144 -1.020 RESID 87 (R): HA 4.687 4.687 4.735 -0.048 RESID 87 (R): C 173.408 173.408 174.621 -1.213 RESID 87 (R): CA 54.387 54.387 55.486 -1.099 RESID 87 (R): CB 31.544 31.544 33.182 -1.638 RESID 87 (R): H 7.263 7.263 8.223 -0.960 RESID 88 (W): N 121.383 121.383 121.154 0.229 RESID 88 (W): HA 4.899 4.899 4.950 -0.051 RESID 88 (W): CA 54.508 54.508 57.407 -2.899 RESID 88 (W): CB 33.610 33.610 32.077 1.533 RESID 88 (W): H 8.811 8.811 9.481 -0.670 RESID 89 (D): N 119.285 119.285 120.098 -0.813 RESID 89 (D): HA 5.602 5.602 4.741 0.861 RESID 89 (D): C 173.648 173.648 174.893 -1.245 RESID 89 (D): CA 54.558 54.558 54.857 -0.299 RESID 89 (D): CB 40.438 40.438 42.133 -1.696 RESID 89 (D): H 8.552 8.552 8.554 -0.002 RESID 90 (A): N 121.014 121.014 118.642 2.372 RESID 90 (A): HA 5.095 5.095 4.684 0.411 RESID 90 (A): C 175.076 175.076 174.909 0.167 RESID 90 (A): CA 52.089 52.089 52.069 0.020 RESID 90 (A): CB 23.118 23.118 21.842 1.276 RESID 90 (A): H 8.449 8.449 8.104 0.345 RESID 91 (Y): N 118.243 118.243 118.635 -0.392 RESID 91 (Y): HA 5.072 5.072 4.928 0.144 RESID 91 (Y): C 174.671 174.671 174.580 0.091 RESID 91 (Y): CA 58.787 58.787 57.347 1.440 RESID 91 (Y): CB 40.686 40.686 42.373 -1.688 RESID 91 (Y): H 8.421 8.421 8.719 -0.298 RESID 92 (C): N 119.931 119.931 119.808 0.123 RESID 92 (C): HA 5.263 5.263 4.825 0.438 RESID 92 (C): C 172.698 172.698 171.940 0.758 RESID 92 (C): CA 50.601 50.601 58.503 -7.902 RESID 92 (C): CB 37.818 37.818 30.399 7.419 RESID 92 (C): H 8.459 8.459 8.890 -0.431 RESID 93 (Y): N 120.805 120.805 124.441 -3.636 RESID 93 (Y): HA 4.903 4.903 4.690 0.213 RESID 93 (Y): C 173.902 173.902 172.675 1.227 RESID 93 (Y): CA 57.096 57.096 57.167 -0.071 RESID 93 (Y): CB 41.665 41.665 41.898 -0.232 RESID 93 (Y): H 9.410 9.410 8.230 1.180 RESID 94 (N): N 124.511 124.511 121.793 2.718 RESID 94 (N): HA 4.774 4.774 4.715 0.059 RESID 94 (N): CA 49.599 49.599 51.035 -1.436 RESID 94 (N): CB 41.642 41.642 41.181 0.461 RESID 94 (N): H 7.832 7.832 8.260 -0.428 RESID 95 (P): HA 4.141 4.141 4.292 -0.151 RESID 95 (P): C 176.345 176.345 175.671 0.674 RESID 95 (P): CA 63.800 63.800 63.875 -0.075 RESID 95 (P): CB 32.046 32.046 32.236 -0.190 RESID 96 (H): N 116.009 116.009 115.254 0.755 RESID 96 (H): HA 4.623 4.623 4.516 0.107 RESID 96 (H): C 173.999 173.999 173.821 0.178 RESID 96 (H): CA 55.046 55.046 54.835 0.211 RESID 96 (H): CB 28.821 28.821 31.204 -2.383 RESID 96 (H): H 8.354 8.354 7.073 1.281 RESID 97 (A): N 123.775 123.775 123.828 -0.053 RESID 97 (A): HA 4.269 4.269 4.007 0.262 RESID 97 (A): C 176.350 176.350 176.062 0.288 RESID 97 (A): CA 51.796 51.796 52.919 -1.123 RESID 97 (A): CB 19.648 19.648 19.012 0.636 RESID 97 (A): H 7.387 7.387 8.591 -1.204 N HA C CA CB H RESID 3 (Y): 0.497 -0.084 -0.314 -0.403 -0.189 0.830 RESID 4 (H): 1.286 -0.153 -2.207 -0.836 0.099 1.019 RESID 5 (R): 4.215 -0.047 -2.676 -2.241 1.827 0.183 RESID 6 (E): -0.597 -0.069 0.477 -2.450 1.888 -0.393 RESID 7 (A): -4.627 -0.076 -0.774 -0.161 0.506 0.112 RESID 8 (R): 2.825 -0.055 0.414 0.439 -0.640 0.237 RESID 9 (S): -5.254 -0.042 -0.738 -0.026 0.423 -0.358 RESID 10 (G): 0.022 ----- -2.948 -1.898 ----- -0.276 RESID 11 (K): 2.242 0.191 1.568 1.988 0.890 0.616 RESID 12 (Y): 6.170 -0.307 -1.277 -3.723 -4.272 1.764 RESID 13 (K): -6.340 0.036 2.390 -0.780 2.011 -0.078 RESID 14 (L): 2.211 0.130 1.847 1.017 -1.869 1.293 RESID 15 (T): -1.610 0.873 -0.061 0.814 -0.664 0.359 RESID 16 (Y): -4.687 -1.588 -0.451 -1.385 -1.090 -0.883 RESID 17 (A): -2.203 -0.059 2.133 -0.040 0.174 0.032 RESID 18 (E): -1.393 -0.014 -0.094 -0.566 1.513 -0.440 RESID 19 (A): 3.849 -0.213 -1.773 -0.103 1.505 0.081 RESID 20 (K): -0.181 -0.613 0.045 1.653 1.037 0.874 RESID 21 (A): -5.291 -0.062 1.166 0.183 -0.839 -0.269 RESID 22 (V): 5.790 -0.086 1.350 2.100 -0.732 0.553 RESID 23 (C): -1.556 -0.220 4.530 -2.703 4.254 -0.134 RESID 24 (E): 0.620 0.419 4.062 0.002 -0.278 -0.686 RESID 25 (F): 6.693 0.116 0.956 -0.349 -0.134 0.564 RESID 26 (E): -5.157 -0.065 -1.462 -0.689 0.077 -1.268 RESID 27 (G): -0.516 ----- -0.135 0.653 ----- -0.014 RESID 28 (G): 1.309 ----- -1.290 -1.068 ----- 0.108 RESID 29 (H): 0.261 -0.006 -0.819 -1.585 -0.318 0.570 RESID 30 (L): 1.989 0.542 0.650 1.081 0.132 0.515 RESID 31 (A): 1.681 0.295 -0.049 -0.965 1.251 0.890 RESID 32 (T): -6.727 0.182 -0.353 -0.663 -0.167 0.699 RESID 33 (Y): -3.864 -0.323 -1.037 -0.560 0.096 -0.407 RESID 34 (K): -1.084 -0.071 1.408 0.011 0.724 0.406 RESID 35 (Q): 0.314 -0.236 0.737 0.323 -1.194 0.020 RESID 36 (L): 2.099 0.210 -0.543 0.343 0.260 -0.067 RESID 37 (E): 1.232 0.563 -0.560 -1.513 -1.149 0.164 RESID 38 (A): 0.732 -0.083 1.838 0.604 -0.394 0.341 RESID 39 (A): -0.872 0.133 0.013 -0.005 -0.858 0.124 RESID 40 (R): 6.157 0.464 1.485 0.572 1.238 0.544 RESID 41 (K): -1.546 -0.245 0.706 0.837 0.505 0.760 RESID 42 (I): -6.582 0.245 -0.309 1.366 0.777 -0.682 RESID 43 (G): 0.293 ----- -0.798 0.304 ----- 0.148 RESID 44 (F): 2.524 0.237 -3.654 0.644 0.802 0.491 RESID 45 (H): 0.676 0.062 1.550 -0.220 4.167 -0.718 RESID 46 (V): 0.204 -0.285 ----- 0.905 -1.006 0.055 RESID 47 (C): 5.370 -0.231 -0.443 -3.510 18.009 -0.037 RESID 48 (A): -1.689 -0.093 -0.454 -0.084 -2.894 -1.435 RESID 49 (A): 6.867 -1.255 -0.535 2.994 -1.586 0.321 RESID 50 (G): -3.810 ----- -1.811 -0.000 ----- 0.887 RESID 51 (W): -0.988 0.240 -2.021 0.838 2.822 0.562 RESID 52 (M): -5.009 0.009 -1.644 0.192 3.866 0.239 RESID 53 (A): -1.153 -0.019 -0.307 -0.216 0.530 -0.242 RESID 54 (K): -9.344 -0.031 -0.174 0.253 -1.956 -0.385 RESID 55 (G): -0.815 ----- -0.151 0.560 ----- -0.218 RESID 56 (R): 2.359 0.397 -1.208 -1.113 0.012 -1.003 RESID 57 (V): -1.259 -0.351 -1.121 -0.409 0.450 -1.070 RESID 58 (G): -0.366 ----- -0.937 0.745 ----- 0.406 RESID 59 (Y): -7.116 -0.898 ----- 1.940 -3.993 -0.554 RESID 60 (P): ----- 0.269 ----- -0.378 0.994 ----- RESID 61 (I): ----- -0.037 ----- -3.185 -3.400 ----- RESID 62 (V): ----- 0.173 ----- -1.500 2.237 2.230 RESID 63 (K): 7.634 0.356 ----- -3.919 0.927 -0.605 RESID 64 (P): ----- -0.049 ----- 0.011 0.263 ----- RESID 65 (G): ----- ----- ----- 0.573 ----- 0.114 RESID 66 (P): ----- -0.341 -0.053 0.251 0.083 ----- RESID 67 (N): -2.552 0.328 -0.947 -1.353 0.550 -0.425 RESID 68 (C): 3.553 0.337 ----- -3.067 13.767 -0.196 RESID 70 (F): ----- -0.448 ----- 0.827 -3.944 ----- RESID 71 (G): -9.811 ----- ----- 0.326 ----- -1.504 RESID 72 (K): -3.482 -0.130 -0.387 -0.295 0.914 -1.202 RESID 73 (T): -1.363 -0.167 -0.189 0.147 -1.074 -0.003 RESID 74 (G): 0.151 ----- -2.542 -1.227 ----- -0.505 RESID 75 (I): -0.813 0.619 0.263 -2.861 -2.179 0.149 RESID 76 (I): 7.536 -0.560 -1.266 0.195 -4.699 0.764 RESID 77 (D): -1.760 0.044 0.889 -0.386 3.266 -0.633 RESID 78 (Y): -0.234 0.459 0.720 -4.263 -3.418 0.595 RESID 79 (G): 1.523 ----- -0.877 -1.069 ----- 0.737 RESID 80 (I): -5.314 -0.357 3.094 0.774 -4.399 0.367 RESID 81 (R): 3.266 -0.352 ----- -2.032 -2.958 -0.463 RESID 82 (L): ----- -0.460 0.378 0.741 0.314 -0.439 RESID 83 (N): -1.581 0.183 -0.901 -1.294 0.542 0.016 RESID 84 (R): 3.331 0.898 0.535 -2.008 0.489 0.484 RESID 85 (S): 3.548 0.177 -0.619 -0.480 -0.187 0.380 RESID 86 (E): -2.012 -0.672 -0.730 1.551 -0.257 -1.200 RESID 87 (R): -1.020 -0.048 -1.213 -1.099 -1.638 -0.960 RESID 88 (W): 0.229 -0.051 ----- -2.899 1.533 -0.670 RESID 89 (D): -0.813 0.861 -1.245 -0.299 -1.696 -0.002 RESID 90 (A): 2.372 0.411 0.167 0.020 1.276 0.345 RESID 91 (Y): -0.392 0.144 0.091 1.440 -1.688 -0.298 RESID 92 (C): 0.123 0.438 0.758 -7.902 7.419 -0.431 RESID 93 (Y): -3.636 0.213 1.227 -0.071 -0.232 1.180 RESID 94 (N): 2.718 0.059 ----- -1.436 0.461 -0.428 RESID 95 (P): ----- -0.151 0.674 -0.075 -0.190 ----- RESID 96 (H): 0.755 0.107 0.178 0.211 -2.383 1.281 RESID 97 (A): -0.053 0.262 0.288 -1.123 0.636 -1.204 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 86 Average Difference: 0.175 +/- 3.671 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 106 Average Difference: -0.033 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 81 Average Difference: 0.102 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.643 ppm Count: 95 Average Difference: 0.461 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 3.173 ppm Count: 84 Average Difference: -0.335 +/- 3.175 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 89 Average Difference: -0.044 +/- 0.711 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 119.796 2.946 RESID 2 (V): HA 5.257 5.257 4.215 1.042 RESID 2 (V): C 174.533 174.533 175.276 -0.743 RESID 2 (V): CA 60.536 60.536 62.484 -1.948 RESID 2 (V): CB 33.278 33.278 32.727 0.551 RESID 2 (V): H 8.486 8.486 8.309 0.177 RESID 3 (Y): N 120.172 120.172 126.954 -6.782 RESID 3 (Y): HA 4.964 4.964 4.960 0.004 RESID 3 (Y): C 173.399 173.399 173.955 -0.556 RESID 3 (Y): CA 56.073 56.073 56.908 -0.835 RESID 3 (Y): CB 40.278 40.278 42.054 -1.776 RESID 3 (Y): H 8.715 8.715 8.325 0.390 RESID 4 (H): N 121.237 121.237 123.682 -2.445 RESID 4 (H): HA 4.929 4.929 4.844 0.085 RESID 4 (H): C 172.844 172.844 173.660 -0.816 RESID 4 (H): CA 54.154 54.154 55.895 -1.741 RESID 4 (H): CB 30.961 30.961 30.672 0.289 RESID 4 (H): H 9.414 9.414 8.051 1.363 RESID 5 (R): N 128.770 128.770 123.334 5.436 RESID 5 (R): HA 4.619 4.619 4.578 0.041 RESID 5 (R): C 172.967 172.967 174.278 -1.311 RESID 5 (R): CA 53.177 53.177 55.164 -1.987 RESID 5 (R): CB 33.832 33.832 32.596 1.236 RESID 5 (R): H 8.805 8.805 8.594 0.211 RESID 6 (E): N 121.037 121.037 125.143 -4.106 RESID 6 (E): HA 4.490 4.490 4.756 -0.266 RESID 6 (E): C 176.264 176.264 175.048 1.216 RESID 6 (E): CA 53.336 53.336 54.424 -1.088 RESID 6 (E): CB 33.133 33.133 32.736 0.397 RESID 6 (E): H 8.232 8.232 8.634 -0.402 RESID 7 (A): N 123.438 123.438 126.473 -3.035 RESID 7 (A): HA 4.215 4.215 4.312 -0.097 RESID 7 (A): C 178.419 178.419 178.463 -0.044 RESID 7 (A): CA 52.182 52.182 52.615 -0.433 RESID 7 (A): CB 20.128 20.128 19.447 0.681 RESID 7 (A): H 8.756 8.756 8.688 0.068 RESID 8 (R): N 122.559 122.559 123.659 -1.100 RESID 8 (R): HA 3.998 3.998 4.128 -0.130 RESID 8 (R): C 177.448 177.448 176.680 0.768 RESID 8 (R): CA 58.660 58.660 57.893 0.767 RESID 8 (R): CB 29.406 29.406 30.453 -1.047 RESID 8 (R): H 8.945 8.945 8.803 0.142 RESID 9 (S): N 107.309 107.309 113.399 -6.090 RESID 9 (S): HA 4.261 4.261 4.620 -0.359 RESID 9 (S): C 174.411 174.411 173.643 0.768 RESID 9 (S): CA 58.081 58.081 57.612 0.469 RESID 9 (S): CB 62.972 62.972 63.912 -0.940 RESID 9 (S): H 7.445 7.445 8.153 -0.708 RESID 10 (G): N 109.574 109.574 110.888 -1.314 RESID 10 (G): C 171.580 171.580 172.550 -0.970 RESID 10 (G): CA 44.036 44.036 45.810 -1.774 RESID 10 (G): H 7.379 7.379 7.304 0.075 RESID 11 (K): N 121.683 121.683 118.189 3.494 RESID 11 (K): HA 3.993 3.993 4.085 -0.092 RESID 11 (K): C 175.995 175.995 174.206 1.789 RESID 11 (K): CA 57.374 57.374 56.550 0.824 RESID 11 (K): CB 34.009 34.009 34.216 -0.207 RESID 11 (K): H 8.040 8.040 8.068 -0.028 RESID 12 (Y): N 122.956 122.956 119.126 3.830 RESID 12 (Y): HA 3.990 3.990 4.643 -0.653 RESID 12 (Y): C 173.905 173.905 174.618 -0.713 RESID 12 (Y): CA 54.397 54.397 57.697 -3.300 RESID 12 (Y): CB 32.105 32.105 39.121 -7.016 RESID 12 (Y): H 9.830 9.830 7.875 1.955 RESID 13 (K): N 114.683 114.683 120.567 -5.884 RESID 13 (K): HA 4.577 4.577 4.552 0.025 RESID 13 (K): C 176.999 176.999 175.512 1.487 RESID 13 (K): CA 55.014 55.014 56.029 -1.015 RESID 13 (K): CB 35.021 35.021 33.074 1.948 RESID 13 (K): H 8.445 8.445 8.338 0.107 RESID 14 (L): N 123.176 123.176 122.553 0.623 RESID 14 (L): HA 5.122 5.122 4.703 0.419 RESID 14 (L): C 178.304 178.304 176.166 2.138 RESID 14 (L): CA 54.800 54.800 54.071 0.729 RESID 14 (L): CB 43.528 43.528 42.761 0.767 RESID 14 (L): H 9.479 9.479 8.094 1.385 RESID 15 (T): N 116.144 116.144 113.600 2.544 RESID 15 (T): HA 5.485 5.485 4.864 0.621 RESID 15 (T): C 174.697 174.697 175.620 -0.923 RESID 15 (T): CA 61.722 61.722 58.996 2.726 RESID 15 (T): CB 70.914 70.914 71.602 -0.688 RESID 15 (T): H 8.792 8.792 8.110 0.682 RESID 16 (Y): N 120.594 120.594 119.543 1.051 RESID 16 (Y): HA 2.375 2.375 4.057 -1.682 RESID 16 (Y): C 176.133 176.133 177.033 -0.900 RESID 16 (Y): CA 61.408 61.408 61.996 -0.588 RESID 16 (Y): CB 36.889 36.889 36.291 0.598 RESID 16 (Y): H 7.402 7.402 8.710 -1.308 RESID 17 (A): N 118.108 118.108 121.926 -3.818 RESID 17 (A): HA 3.509 3.509 3.970 -0.461 RESID 17 (A): C 181.575 181.575 179.957 1.618 RESID 17 (A): CA 54.732 54.732 54.848 -0.116 RESID 17 (A): CB 18.124 18.124 17.829 0.295 RESID 17 (A): H 8.545 8.545 7.184 1.361 RESID 18 (E): N 117.696 117.696 118.476 -0.780 RESID 18 (E): HA 3.879 3.879 4.023 -0.144 RESID 18 (E): C 178.624 178.624 178.874 -0.250 RESID 18 (E): CA 58.432 58.432 59.181 -0.749 RESID 18 (E): CB 30.814 30.814 29.222 1.592 RESID 18 (E): H 7.327 7.327 7.554 -0.227 RESID 19 (A): N 124.629 124.629 122.875 1.754 RESID 19 (A): HA 3.871 3.871 4.116 -0.245 RESID 19 (A): C 177.371 177.371 179.489 -2.118 RESID 19 (A): CA 54.955 54.955 55.262 -0.307 RESID 19 (A): CB 19.893 19.893 18.611 1.282 RESID 19 (A): H 8.744 8.744 8.565 0.179 RESID 20 (K): N 117.842 117.842 117.509 0.333 RESID 20 (K): HA 3.435 3.435 4.116 -0.681 RESID 20 (K): C 178.017 178.017 178.207 -0.190 RESID 20 (K): CA 60.086 60.086 59.172 0.914 RESID 20 (K): CB 33.186 33.186 32.584 0.602 RESID 20 (K): H 8.188 8.188 8.370 -0.182 RESID 21 (A): N 117.564 117.564 121.293 -3.729 RESID 21 (A): HA 4.040 4.040 4.182 -0.142 RESID 21 (A): C 180.598 180.598 179.192 1.406 RESID 21 (A): CA 54.991 54.991 54.744 0.247 RESID 21 (A): CB 18.071 18.071 18.783 -0.712 RESID 21 (A): H 7.382 7.382 7.439 -0.057 RESID 22 (V): N 120.351 120.351 116.435 3.916 RESID 22 (V): HA 3.883 3.883 3.954 -0.071 RESID 22 (V): C 177.921 177.921 175.547 2.374 RESID 22 (V): CA 66.242 66.242 63.579 2.663 RESID 22 (V): CB 31.136 31.136 32.599 -1.463 RESID 22 (V): H 8.203 8.203 7.508 0.695 RESID 23 (C): N 116.368 116.368 115.004 1.364 RESID 23 (C): HA 4.352 4.352 5.148 -0.796 RESID 23 (C): C 178.687 178.687 175.781 2.906 RESID 23 (C): CA 55.224 55.224 57.467 -2.243 RESID 23 (C): CB 33.542 33.542 29.336 4.206 RESID 23 (C): H 7.788 7.788 7.662 0.126 RESID 24 (E): N 120.341 120.341 120.727 -0.386 RESID 24 (E): HA 4.259 4.259 3.584 0.675 RESID 24 (E): C 180.516 180.516 177.129 3.387 RESID 24 (E): CA 58.412 58.412 58.822 -0.410 RESID 24 (E): CB 28.855 28.855 29.034 -0.179 RESID 24 (E): H 8.196 8.196 9.272 -1.076 RESID 25 (F): N 124.937 124.937 121.080 3.857 RESID 25 (F): HA 4.267 4.267 4.235 0.032 RESID 25 (F): C 177.593 177.593 176.066 1.527 RESID 25 (F): CA 60.845 60.845 60.845 -0.000 RESID 25 (F): CB 39.035 39.035 39.347 -0.312 RESID 25 (F): H 8.946 8.946 8.279 0.667 RESID 26 (E): N 114.486 114.486 116.925 -2.439 RESID 26 (E): HA 4.090 4.090 4.181 -0.091 RESID 26 (E): C 175.712 175.712 177.611 -1.899 RESID 26 (E): CA 56.249 56.249 56.181 0.068 RESID 26 (E): CB 29.418 29.418 28.829 0.589 RESID 26 (E): H 7.359 7.359 8.530 -1.171 RESID 27 (G): N 106.503 106.503 108.027 -1.524 RESID 27 (G): C 174.107 174.107 173.691 0.416 RESID 27 (G): CA 45.426 45.426 45.436 -0.010 RESID 27 (G): H 7.695 7.695 7.800 -0.105 RESID 28 (G): N 109.515 109.515 108.692 0.823 RESID 28 (G): C 172.079 172.079 173.521 -1.442 RESID 28 (G): CA 43.788 43.788 43.643 0.145 RESID 28 (G): H 7.745 7.745 8.034 -0.289 RESID 29 (H): N 116.220 116.220 122.220 -6.000 RESID 29 (H): HA 4.865 4.865 4.869 -0.004 RESID 29 (H): C 174.118 174.118 175.133 -1.015 RESID 29 (H): CA 54.169 54.169 55.429 -1.260 RESID 29 (H): CB 33.436 33.436 32.719 0.717 RESID 29 (H): H 8.412 8.412 8.293 0.119 RESID 30 (L): N 124.046 124.046 121.390 2.656 RESID 30 (L): HA 4.912 4.912 4.320 0.592 RESID 30 (L): C 178.158 178.158 177.691 0.467 RESID 30 (L): CA 56.817 56.817 55.032 1.785 RESID 30 (L): CB 42.534 42.534 42.675 -0.141 RESID 30 (L): H 9.399 9.399 8.510 0.889 RESID 31 (A): N 126.730 126.730 125.309 1.421 RESID 31 (A): HA 4.403 4.403 4.290 0.113 RESID 31 (A): C 176.879 176.879 177.079 -0.200 RESID 31 (A): CA 52.006 52.006 52.615 -0.609 RESID 31 (A): CB 19.593 19.593 19.578 0.015 RESID 31 (A): H 9.331 9.331 8.653 0.678 RESID 32 (T): N 111.206 111.206 114.690 -3.484 RESID 32 (T): HA 4.528 4.528 4.661 -0.133 RESID 32 (T): C 174.899 174.899 175.067 -0.168 RESID 32 (T): CA 59.818 59.818 59.003 0.815 RESID 32 (T): CB 70.949 70.949 72.286 -1.337 RESID 32 (T): H 8.511 8.511 7.673 0.838 RESID 33 (Y): N 121.971 121.971 124.158 -2.187 RESID 33 (Y): HA 3.745 3.745 4.126 -0.381 RESID 33 (Y): C 176.176 176.176 176.876 -0.700 RESID 33 (Y): CA 62.320 62.320 62.130 0.190 RESID 33 (Y): CB 38.737 38.737 38.526 0.211 RESID 33 (Y): H 8.623 8.623 9.104 -0.481 RESID 34 (K): N 116.509 116.509 118.648 -2.139 RESID 34 (K): HA 3.905 3.905 3.806 0.099 RESID 34 (K): C 180.207 180.207 178.910 1.297 RESID 34 (K): CA 59.854 59.854 59.437 0.417 RESID 34 (K): CB 32.743 32.743 32.147 0.596 RESID 34 (K): H 8.284 8.284 7.663 0.621 RESID 35 (Q): N 119.270 119.270 118.835 0.435 RESID 35 (Q): HA 3.822 3.822 4.005 -0.183 RESID 35 (Q): C 179.050 179.050 178.684 0.366 RESID 35 (Q): CA 58.402 58.402 58.486 -0.084 RESID 35 (Q): CB 26.715 26.715 28.856 -2.141 RESID 35 (Q): H 7.747 7.747 7.547 0.200 RESID 36 (L): N 122.992 122.992 119.897 3.095 RESID 36 (L): HA 3.891 3.891 3.588 0.303 RESID 36 (L): C 177.812 177.812 178.579 -0.767 RESID 36 (L): CA 58.166 58.166 57.503 0.663 RESID 36 (L): CB 41.981 41.981 41.547 0.434 RESID 36 (L): H 8.473 8.473 8.600 -0.127 RESID 37 (E): N 120.512 120.512 119.222 1.290 RESID 37 (E): HA 4.244 4.244 3.766 0.478 RESID 37 (E): C 177.984 177.984 177.982 0.002 RESID 37 (E): CA 58.018 58.018 59.148 -1.131 RESID 37 (E): CB 28.236 28.236 28.985 -0.749 RESID 37 (E): H 8.526 8.526 7.636 0.890 RESID 38 (A): N 121.256 121.256 119.576 1.680 RESID 38 (A): HA 3.995 3.995 4.252 -0.257 RESID 38 (A): C 180.513 180.513 179.133 1.380 RESID 38 (A): CA 54.968 54.968 53.954 1.014 RESID 38 (A): CB 17.792 17.792 18.050 -0.258 RESID 38 (A): H 7.806 7.806 7.312 0.494 RESID 39 (A): N 120.185 120.185 120.844 -0.659 RESID 39 (A): HA 4.164 4.164 4.172 -0.008 RESID 39 (A): C 180.063 180.063 179.313 0.750 RESID 39 (A): CA 54.064 54.064 54.188 -0.124 RESID 39 (A): CB 17.883 17.883 18.319 -0.436 RESID 39 (A): H 7.495 7.495 7.458 0.037 RESID 40 (R): N 124.604 124.604 117.817 6.787 RESID 40 (R): HA 4.658 4.658 4.211 0.447 RESID 40 (R): C 180.610 180.610 178.956 1.654 RESID 40 (R): CA 58.559 58.559 57.750 0.809 RESID 40 (R): CB 30.707 30.707 29.645 1.062 RESID 40 (R): H 8.789 8.789 7.770 1.019 RESID 41 (K): N 117.810 117.810 119.080 -1.270 RESID 41 (K): HA 3.925 3.925 4.255 -0.330 RESID 41 (K): C 178.134 178.134 176.995 1.139 RESID 41 (K): CA 59.409 59.409 58.436 0.973 RESID 41 (K): CB 32.786 32.786 31.640 1.146 RESID 41 (K): H 8.267 8.267 7.699 0.568 RESID 42 (I): N 110.889 110.889 118.289 -7.400 RESID 42 (I): HA 4.581 4.581 4.286 0.295 RESID 42 (I): C 176.527 176.527 176.308 0.219 RESID 42 (I): CA 60.751 60.751 59.797 0.953 RESID 42 (I): CB 37.739 37.739 36.975 0.764 RESID 42 (I): H 7.263 7.263 7.557 -0.294 RESID 43 (G): N 108.366 108.366 107.407 0.959 RESID 43 (G): C 173.880 173.880 174.390 -0.510 RESID 43 (G): CA 45.585 45.585 44.967 0.618 RESID 43 (G): H 7.816 7.816 7.516 0.300 RESID 44 (F): N 125.650 125.650 122.419 3.231 RESID 44 (F): HA 4.510 4.510 4.326 0.184 RESID 44 (F): C 171.183 171.183 174.395 -3.212 RESID 44 (F): CA 59.012 59.012 59.246 -0.234 RESID 44 (F): CB 39.986 39.986 39.858 0.127 RESID 44 (F): H 8.003 8.003 7.660 0.343 RESID 45 (H): N 126.999 126.999 127.450 -0.451 RESID 45 (H): HA 4.728 4.728 4.642 0.086 RESID 45 (H): C 175.134 175.134 173.186 1.948 RESID 45 (H): CA 55.539 55.539 55.427 0.112 RESID 45 (H): CB 34.586 34.586 31.051 3.535 RESID 45 (H): H 7.326 7.326 7.895 -0.569 RESID 46 (V): N 126.425 126.425 122.114 4.311 RESID 46 (V): HA 3.665 3.665 4.010 -0.345 RESID 46 (V): CA 61.647 61.647 60.919 0.729 RESID 46 (V): CB 35.141 35.141 34.092 1.049 RESID 46 (V): H 8.147 8.147 7.724 0.423 RESID 47 (C): N 127.308 127.308 127.958 -0.650 RESID 47 (C): HA 4.470 4.470 4.726 -0.256 RESID 47 (C): C 172.533 172.533 174.529 -1.996 RESID 47 (C): CA 55.259 55.259 58.224 -2.965 RESID 47 (C): CB 44.867 44.867 24.581 20.286 RESID 47 (C): H 8.675 8.675 8.647 0.028 RESID 48 (A): N 120.376 120.376 129.696 -9.320 RESID 48 (A): HA 4.278 4.278 4.647 -0.369 RESID 48 (A): C 173.936 173.936 175.920 -1.984 RESID 48 (A): CA 51.286 51.286 51.719 -0.434 RESID 48 (A): CB 19.831 19.831 20.689 -0.858 RESID 48 (A): H 6.500 6.500 7.631 -1.131 RESID 49 (A): N 130.715 130.715 126.467 4.248 RESID 49 (A): HA 3.834 3.834 4.525 -0.691 RESID 49 (A): C 176.061 176.061 177.042 -0.981 RESID 49 (A): CA 53.466 53.466 52.234 1.232 RESID 49 (A): CB 18.332 18.332 18.806 -0.474 RESID 49 (A): H 8.424 8.424 8.355 0.069 RESID 50 (G): N 107.085 107.085 110.977 -3.892 RESID 50 (G): C 170.793 170.793 172.943 -2.150 RESID 50 (G): CA 43.792 43.792 43.758 0.034 RESID 50 (G): H 8.746 8.746 7.851 0.895 RESID 51 (W): N 121.565 121.565 122.863 -1.298 RESID 51 (W): HA 4.960 4.960 4.622 0.338 RESID 51 (W): C 174.095 174.095 175.795 -1.700 RESID 51 (W): CA 58.852 58.852 58.539 0.313 RESID 51 (W): CB 32.034 32.034 30.821 1.213 RESID 51 (W): H 8.596 8.596 7.935 0.661 RESID 52 (M): N 118.713 118.713 113.992 4.721 RESID 52 (M): HA 4.945 4.945 5.037 -0.092 RESID 52 (M): C 174.575 174.575 174.633 -0.058 RESID 52 (M): CA 54.277 54.277 53.783 0.494 RESID 52 (M): CB 39.146 39.146 35.588 3.558 RESID 52 (M): H 9.116 9.116 8.548 0.568 RESID 53 (A): N 120.116 120.116 121.639 -1.523 RESID 53 (A): HA 4.186 4.186 4.088 0.098 RESID 53 (A): C 178.250 178.250 177.797 0.453 RESID 53 (A): CA 53.791 53.791 53.879 -0.088 RESID 53 (A): CB 19.462 19.462 18.337 1.125 RESID 53 (A): H 8.517 8.517 8.410 0.107 RESID 54 (K): N 112.641 112.641 120.119 -7.478 RESID 54 (K): HA 3.857 3.857 3.841 0.016 RESID 54 (K): C 175.913 175.913 176.336 -0.423 RESID 54 (K): CA 57.608 57.608 56.919 0.689 RESID 54 (K): CB 29.796 29.796 30.422 -0.626 RESID 54 (K): H 8.866 8.866 8.955 -0.089 RESID 55 (G): N 104.227 104.227 104.888 -0.661 RESID 55 (G): C 173.820 173.820 175.130 -1.310 RESID 55 (G): CA 45.933 45.933 45.848 0.085 RESID 55 (G): H 8.239 8.239 8.796 -0.557 RESID 56 (R): N 122.045 122.045 121.177 0.868 RESID 56 (R): HA 4.771 4.771 4.346 0.425 RESID 56 (R): C 173.828 173.828 176.076 -2.248 RESID 56 (R): CA 55.010 55.010 55.580 -0.570 RESID 56 (R): CB 31.939 31.939 29.197 2.742 RESID 56 (R): H 6.825 6.825 7.934 -1.109 RESID 57 (V): N 122.581 122.581 121.620 0.961 RESID 57 (V): HA 4.632 4.632 4.107 0.525 RESID 57 (V): C 173.775 173.775 175.316 -1.541 RESID 57 (V): CA 59.946 59.946 63.927 -3.981 RESID 57 (V): CB 35.191 35.191 32.658 2.533 RESID 57 (V): H 7.084 7.084 8.344 -1.260 RESID 58 (G): N 112.994 112.994 112.878 0.116 RESID 58 (G): C 171.431 171.431 172.249 -0.818 RESID 58 (G): CA 46.285 46.285 45.773 0.512 RESID 58 (G): H 8.112 8.112 7.706 0.406 RESID 59 (Y): N 111.540 111.540 116.477 -4.937 RESID 59 (Y): HA 4.337 4.337 5.310 -0.973 RESID 59 (Y): CA 55.972 55.972 54.672 1.300 RESID 59 (Y): CB 34.363 34.363 38.697 -4.334 RESID 59 (Y): H 7.796 7.796 8.584 -0.788 RESID 60 (P): HA 4.497 4.497 4.435 0.062 RESID 60 (P): CA 62.231 62.231 63.142 -0.911 RESID 60 (P): CB 33.314 33.314 32.512 0.802 RESID 61 (I): HA 4.444 4.444 4.608 -0.164 RESID 61 (I): CA 56.601 56.601 60.520 -3.919 RESID 61 (I): CB 38.417 38.417 38.582 -0.165 RESID 62 (V): HA 3.935 3.935 3.846 0.089 RESID 62 (V): CA 64.377 64.377 64.294 0.083 RESID 62 (V): CB 34.087 34.087 32.124 1.963 RESID 62 (V): H 11.229 11.229 7.827 3.402 RESID 63 (K): N 122.578 122.578 117.277 5.301 RESID 63 (K): HA 4.753 4.753 4.561 0.192 RESID 63 (K): CA 52.473 52.473 52.736 -0.264 RESID 63 (K): CB 32.983 32.983 34.557 -1.575 RESID 63 (K): H 7.501 7.501 7.321 0.180 RESID 64 (P): HA 4.362 4.362 4.359 0.003 RESID 64 (P): CA 63.124 63.124 63.242 -0.118 RESID 64 (P): CB 32.121 32.121 32.325 -0.205 RESID 65 (G): CA 45.512 45.512 44.014 1.498 RESID 65 (G): H 8.377 8.377 7.717 0.660 RESID 66 (P): HA 4.010 4.010 4.422 -0.412 RESID 66 (P): C 177.072 177.072 177.622 -0.550 RESID 66 (P): CA 64.765 64.765 64.314 0.451 RESID 66 (P): CB 32.121 32.121 32.256 -0.135 RESID 67 (N): N 114.419 114.419 118.389 -3.970 RESID 67 (N): HA 4.995 4.995 4.615 0.380 RESID 67 (N): C 173.872 173.872 174.903 -1.031 RESID 67 (N): CA 52.349 52.349 53.253 -0.904 RESID 67 (N): CB 38.955 38.955 37.974 0.981 RESID 67 (N): H 8.330 8.330 8.594 -0.264 RESID 68 (C): N 118.995 118.995 114.022 4.973 RESID 68 (C): HA 5.034 5.034 4.562 0.472 RESID 68 (C): CA 54.247 54.247 57.532 -3.285 RESID 68 (C): CB 44.260 44.260 30.049 14.211 RESID 68 (C): H 7.327 7.327 7.451 -0.124 RESID 70 (F): HA 4.305 4.305 4.297 0.008 RESID 70 (F): CA 58.889 58.889 58.383 0.506 RESID 70 (F): CB 36.557 36.557 38.182 -1.625 RESID 71 (G): N 105.368 105.368 109.345 -3.977 RESID 71 (G): CA 46.043 46.043 45.095 0.948 RESID 71 (G): H 7.339 7.339 6.792 0.547 RESID 72 (K): N 120.404 120.404 119.535 0.869 RESID 72 (K): HA 4.264 4.264 4.094 0.170 RESID 72 (K): C 175.440 175.440 175.010 0.430 RESID 72 (K): CA 56.413 56.413 57.782 -1.369 RESID 72 (K): CB 33.686 33.686 32.768 0.918 RESID 72 (K): H 6.946 6.946 8.669 -1.723 RESID 73 (T): N 110.334 110.334 109.604 0.730 RESID 73 (T): HA 4.233 4.233 4.501 -0.268 RESID 73 (T): C 173.774 173.774 174.635 -0.861 RESID 73 (T): CA 60.879 60.879 60.324 0.555 RESID 73 (T): CB 70.841 70.841 71.767 -0.926 RESID 73 (T): H 7.911 7.911 7.931 -0.020 RESID 74 (G): N 109.589 109.589 111.417 -1.828 RESID 74 (G): C 172.715 172.715 174.513 -1.798 RESID 74 (G): CA 43.404 43.404 45.101 -1.697 RESID 74 (G): H 7.904 7.904 8.543 -0.639 RESID 75 (I): N 120.787 120.787 118.622 2.165 RESID 75 (I): HA 4.221 4.221 3.767 0.454 RESID 75 (I): C 176.249 176.249 173.967 2.282 RESID 75 (I): CA 59.422 59.422 61.444 -2.022 RESID 75 (I): CB 36.008 36.008 37.916 -1.908 RESID 75 (I): H 8.265 8.265 8.173 0.092 RESID 76 (I): N 134.542 134.542 126.619 7.923 RESID 76 (I): HA 3.587 3.587 4.211 -0.624 RESID 76 (I): C 173.769 173.769 174.424 -0.655 RESID 76 (I): CA 59.599 59.599 59.598 0.001 RESID 76 (I): CB 33.139 33.139 37.704 -4.565 RESID 76 (I): H 8.660 8.660 8.158 0.502 RESID 77 (D): N 126.213 126.213 127.310 -1.097 RESID 77 (D): HA 4.790 4.790 4.978 -0.188 RESID 77 (D): C 176.390 176.390 175.674 0.716 RESID 77 (D): CA 52.927 52.927 53.133 -0.206 RESID 77 (D): CB 44.224 44.224 44.243 -0.019 RESID 77 (D): H 7.925 7.925 8.696 -0.771 RESID 78 (Y): N 126.424 126.424 123.201 3.223 RESID 78 (Y): HA 4.780 4.780 4.462 0.318 RESID 78 (Y): C 177.025 177.025 176.852 0.173 RESID 78 (Y): CA 54.257 54.257 58.850 -4.593 RESID 78 (Y): CB 36.513 36.513 39.021 -2.508 RESID 78 (Y): H 9.313 9.313 8.609 0.704 RESID 79 (G): N 110.776 110.776 109.189 1.587 RESID 79 (G): C 172.389 172.389 173.271 -0.882 RESID 79 (G): CA 44.317 44.317 45.390 -1.073 RESID 79 (G): H 8.880 8.880 8.440 0.440 RESID 80 (I): N 117.437 117.437 123.100 -5.663 RESID 80 (I): HA 3.897 3.897 4.363 -0.466 RESID 80 (I): C 177.495 177.495 174.532 2.963 RESID 80 (I): CA 61.293 61.293 60.916 0.376 RESID 80 (I): CB 36.412 36.412 40.035 -3.623 RESID 80 (I): H 8.189 8.189 7.859 0.330 RESID 81 (R): N 128.585 128.585 126.690 1.895 RESID 81 (R): HA 4.367 4.367 4.711 -0.344 RESID 81 (R): CA 52.745 52.745 55.451 -2.706 RESID 81 (R): CB 27.133 27.133 31.487 -4.354 RESID 81 (R): H 8.367 8.367 8.903 -0.536 RESID 82 (L): HA 4.145 4.145 4.265 -0.120 RESID 82 (L): C 177.546 177.546 177.068 0.478 RESID 82 (L): CA 56.857 56.857 55.247 1.610 RESID 82 (L): CB 42.266 42.266 41.298 0.968 RESID 82 (L): H 8.226 8.226 8.912 -0.686 RESID 83 (N): N 115.779 115.779 116.335 -0.556 RESID 83 (N): HA 4.913 4.913 4.818 0.095 RESID 83 (N): C 175.764 175.764 176.269 -0.505 RESID 83 (N): CA 51.627 51.627 52.574 -0.947 RESID 83 (N): CB 37.505 37.505 37.943 -0.438 RESID 83 (N): H 8.628 8.628 8.362 0.266 RESID 84 (R): N 121.554 121.554 120.099 1.455 RESID 84 (R): HA 4.637 4.637 3.519 1.118 RESID 84 (R): C 177.197 177.197 176.865 0.332 RESID 84 (R): CA 56.695 56.695 58.673 -1.978 RESID 84 (R): CB 29.361 29.361 29.534 -0.173 RESID 84 (R): H 8.593 8.593 8.009 0.584 RESID 85 (S): N 116.623 116.623 111.122 5.501 RESID 85 (S): HA 4.628 4.628 4.415 0.213 RESID 85 (S): C 174.403 174.403 175.472 -1.069 RESID 85 (S): CA 58.827 58.827 59.732 -0.905 RESID 85 (S): CB 62.996 62.996 63.323 -0.327 RESID 85 (S): H 8.567 8.567 8.079 0.488 RESID 86 (E): N 121.171 121.171 122.934 -1.763 RESID 86 (E): HA 3.864 3.864 4.489 -0.625 RESID 86 (E): C 174.422 174.422 175.780 -1.358 RESID 86 (E): CA 57.520 57.520 56.426 1.094 RESID 86 (E): CB 31.292 31.292 30.930 0.362 RESID 86 (E): H 7.219 7.219 8.403 -1.184 RESID 87 (R): N 118.124 118.124 120.278 -2.154 RESID 87 (R): HA 4.687 4.687 4.500 0.187 RESID 87 (R): C 173.408 173.408 175.346 -1.938 RESID 87 (R): CA 54.387 54.387 56.379 -1.992 RESID 87 (R): CB 31.544 31.544 30.975 0.569 RESID 87 (R): H 7.263 7.263 8.660 -1.397 RESID 88 (W): N 121.383 121.383 122.565 -1.182 RESID 88 (W): HA 4.899 4.899 4.784 0.115 RESID 88 (W): CA 54.508 54.508 57.175 -2.667 RESID 88 (W): CB 33.610 33.610 31.588 2.022 RESID 88 (W): H 8.811 8.811 8.550 0.261 RESID 89 (D): N 119.285 119.285 119.773 -0.488 RESID 89 (D): HA 5.602 5.602 5.060 0.542 RESID 89 (D): C 173.648 173.648 175.029 -1.381 RESID 89 (D): CA 54.558 54.558 53.319 1.239 RESID 89 (D): CB 40.438 40.438 42.522 -2.084 RESID 89 (D): H 8.552 8.552 8.560 -0.008 RESID 90 (A): N 121.014 121.014 118.801 2.213 RESID 90 (A): HA 5.095 5.095 4.816 0.279 RESID 90 (A): C 175.076 175.076 175.016 0.060 RESID 90 (A): CA 52.089 52.089 51.767 0.322 RESID 90 (A): CB 23.118 23.118 21.701 1.417 RESID 90 (A): H 8.449 8.449 7.953 0.496 RESID 91 (Y): N 118.243 118.243 118.081 0.162 RESID 91 (Y): HA 5.072 5.072 4.967 0.105 RESID 91 (Y): C 174.671 174.671 174.947 -0.276 RESID 91 (Y): CA 58.787 58.787 58.355 0.432 RESID 91 (Y): CB 40.686 40.686 41.704 -1.018 RESID 91 (Y): H 8.421 8.421 7.977 0.444 RESID 92 (C): N 119.931 119.931 118.892 1.039 RESID 92 (C): HA 5.263 5.263 4.981 0.282 RESID 92 (C): C 172.698 172.698 172.601 0.097 RESID 92 (C): CA 50.601 50.601 58.010 -7.409 RESID 92 (C): CB 37.818 37.818 31.762 6.056 RESID 92 (C): H 8.459 8.459 8.924 -0.465 RESID 93 (Y): N 120.805 120.805 121.404 -0.599 RESID 93 (Y): HA 4.903 4.903 4.844 0.059 RESID 93 (Y): C 173.902 173.902 173.065 0.837 RESID 93 (Y): CA 57.096 57.096 57.823 -0.727 RESID 93 (Y): CB 41.665 41.665 41.110 0.555 RESID 93 (Y): H 9.410 9.410 8.813 0.597 RESID 94 (N): N 124.511 124.511 124.982 -0.471 RESID 94 (N): HA 4.774 4.774 5.222 -0.448 RESID 94 (N): CA 49.599 49.599 51.152 -1.553 RESID 94 (N): CB 41.642 41.642 41.046 0.596 RESID 94 (N): H 7.832 7.832 8.083 -0.251 RESID 95 (P): HA 4.141 4.141 4.222 -0.081 RESID 95 (P): C 176.345 176.345 175.843 0.502 RESID 95 (P): CA 63.800 63.800 63.969 -0.170 RESID 95 (P): CB 32.046 32.046 31.993 0.053 RESID 96 (H): N 116.009 116.009 116.658 -0.649 RESID 96 (H): HA 4.623 4.623 4.600 0.023 RESID 96 (H): C 173.999 173.999 173.214 0.785 RESID 96 (H): CA 55.046 55.046 54.723 0.323 RESID 96 (H): CB 28.821 28.821 29.221 -0.401 RESID 96 (H): H 8.354 8.354 7.552 0.802 RESID 97 (A): N 123.775 123.775 129.624 -5.849 RESID 97 (A): HA 4.269 4.269 4.356 -0.087 RESID 97 (A): C 176.350 176.350 174.970 1.380 RESID 97 (A): CA 51.796 51.796 52.147 -0.351 RESID 97 (A): CB 19.648 19.648 20.035 -0.386 RESID 97 (A): H 7.387 7.387 7.887 -0.500 N HA C CA CB H RESID 3 (Y): -6.782 0.004 -0.556 -0.835 -1.776 0.390 RESID 4 (H): -2.445 0.085 -0.816 -1.741 0.289 1.363 RESID 5 (R): 5.436 0.041 -1.311 -1.987 1.236 0.211 RESID 6 (E): -4.106 -0.266 1.216 -1.088 0.397 -0.402 RESID 7 (A): -3.035 -0.097 -0.044 -0.433 0.681 0.068 RESID 8 (R): -1.100 -0.130 0.768 0.767 -1.047 0.142 RESID 9 (S): -6.090 -0.359 0.768 0.469 -0.940 -0.708 RESID 10 (G): -1.314 ----- -0.970 -1.774 ----- 0.075 RESID 11 (K): 3.494 -0.092 1.789 0.824 -0.207 -0.028 RESID 12 (Y): 3.830 -0.653 -0.713 -3.300 -7.016 1.955 RESID 13 (K): -5.884 0.025 1.487 -1.015 1.948 0.107 RESID 14 (L): 0.623 0.419 2.138 0.729 0.767 1.385 RESID 15 (T): 2.544 0.621 -0.923 2.726 -0.688 0.682 RESID 16 (Y): 1.051 -1.682 -0.900 -0.588 0.598 -1.308 RESID 17 (A): -3.818 -0.461 1.618 -0.116 0.295 1.361 RESID 18 (E): -0.780 -0.144 -0.250 -0.749 1.592 -0.227 RESID 19 (A): 1.754 -0.245 -2.118 -0.307 1.282 0.179 RESID 20 (K): 0.333 -0.681 -0.190 0.914 0.602 -0.182 RESID 21 (A): -3.729 -0.142 1.406 0.247 -0.712 -0.057 RESID 22 (V): 3.916 -0.071 2.374 2.663 -1.463 0.695 RESID 23 (C): 1.364 -0.796 2.906 -2.243 4.206 0.126 RESID 24 (E): -0.386 0.675 3.387 -0.410 -0.179 -1.076 RESID 25 (F): 3.857 0.032 1.527 -0.000 -0.312 0.667 RESID 26 (E): -2.439 -0.091 -1.899 0.068 0.589 -1.171 RESID 27 (G): -1.524 ----- 0.416 -0.010 ----- -0.105 RESID 28 (G): 0.823 ----- -1.442 0.145 ----- -0.289 RESID 29 (H): -6.000 -0.004 -1.015 -1.260 0.717 0.119 RESID 30 (L): 2.656 0.592 0.467 1.785 -0.141 0.889 RESID 31 (A): 1.421 0.113 -0.200 -0.609 0.015 0.678 RESID 32 (T): -3.484 -0.133 -0.168 0.815 -1.337 0.838 RESID 33 (Y): -2.187 -0.381 -0.700 0.190 0.211 -0.481 RESID 34 (K): -2.139 0.099 1.297 0.417 0.596 0.621 RESID 35 (Q): 0.435 -0.183 0.366 -0.084 -2.141 0.200 RESID 36 (L): 3.095 0.303 -0.767 0.663 0.434 -0.127 RESID 37 (E): 1.290 0.478 0.002 -1.131 -0.749 0.890 RESID 38 (A): 1.680 -0.257 1.380 1.014 -0.258 0.494 RESID 39 (A): -0.659 -0.008 0.750 -0.124 -0.436 0.037 RESID 40 (R): 6.787 0.447 1.654 0.809 1.062 1.019 RESID 41 (K): -1.270 -0.330 1.139 0.973 1.146 0.568 RESID 42 (I): -7.400 0.295 0.219 0.953 0.764 -0.294 RESID 43 (G): 0.959 ----- -0.510 0.618 ----- 0.300 RESID 44 (F): 3.231 0.184 -3.212 -0.234 0.127 0.343 RESID 45 (H): -0.451 0.086 1.948 0.112 3.535 -0.569 RESID 46 (V): 4.311 -0.345 ----- 0.729 1.049 0.423 RESID 47 (C): -0.650 -0.256 -1.996 -2.965 20.286 0.028 RESID 48 (A): -9.320 -0.369 -1.984 -0.434 -0.858 -1.131 RESID 49 (A): 4.248 -0.691 -0.981 1.232 -0.474 0.069 RESID 50 (G): -3.892 ----- -2.150 0.034 ----- 0.895 RESID 51 (W): -1.298 0.338 -1.700 0.313 1.213 0.661 RESID 52 (M): 4.721 -0.092 -0.058 0.494 3.558 0.568 RESID 53 (A): -1.523 0.098 0.453 -0.088 1.125 0.107 RESID 54 (K): -7.478 0.016 -0.423 0.689 -0.626 -0.089 RESID 55 (G): -0.661 ----- -1.310 0.085 ----- -0.557 RESID 56 (R): 0.868 0.425 -2.248 -0.570 2.742 -1.109 RESID 57 (V): 0.961 0.525 -1.541 -3.981 2.533 -1.260 RESID 58 (G): 0.116 ----- -0.818 0.512 ----- 0.406 RESID 59 (Y): -4.937 -0.973 ----- 1.300 -4.334 -0.788 RESID 60 (P): ----- 0.062 ----- -0.911 0.802 ----- RESID 61 (I): ----- -0.164 ----- -3.919 -0.165 ----- RESID 62 (V): ----- 0.089 ----- 0.083 1.963 3.402 RESID 63 (K): 5.301 0.192 ----- -0.264 -1.575 0.180 RESID 64 (P): ----- 0.003 ----- -0.118 -0.205 ----- RESID 65 (G): ----- ----- ----- 1.498 ----- 0.660 RESID 66 (P): ----- -0.412 -0.550 0.451 -0.135 ----- RESID 67 (N): -3.970 0.380 -1.031 -0.904 0.981 -0.264 RESID 68 (C): 4.973 0.472 ----- -3.285 14.211 -0.124 RESID 70 (F): ----- 0.008 ----- 0.506 -1.625 ----- RESID 71 (G): -3.977 ----- ----- 0.948 ----- 0.547 RESID 72 (K): 0.869 0.170 0.430 -1.369 0.918 -1.723 RESID 73 (T): 0.730 -0.268 -0.861 0.555 -0.926 -0.020 RESID 74 (G): -1.828 ----- -1.798 -1.697 ----- -0.639 RESID 75 (I): 2.165 0.454 2.282 -2.022 -1.908 0.092 RESID 76 (I): 7.923 -0.624 -0.655 0.001 -4.565 0.502 RESID 77 (D): -1.097 -0.188 0.716 -0.206 -0.019 -0.771 RESID 78 (Y): 3.223 0.318 0.173 -4.593 -2.508 0.704 RESID 79 (G): 1.587 ----- -0.882 -1.073 ----- 0.440 RESID 80 (I): -5.663 -0.466 2.963 0.376 -3.623 0.330 RESID 81 (R): 1.895 -0.344 ----- -2.706 -4.354 -0.536 RESID 82 (L): ----- -0.120 0.478 1.610 0.968 -0.686 RESID 83 (N): -0.556 0.095 -0.505 -0.947 -0.438 0.266 RESID 84 (R): 1.455 1.118 0.332 -1.978 -0.173 0.584 RESID 85 (S): 5.501 0.213 -1.069 -0.905 -0.327 0.488 RESID 86 (E): -1.763 -0.625 -1.358 1.094 0.362 -1.184 RESID 87 (R): -2.154 0.187 -1.938 -1.992 0.569 -1.397 RESID 88 (W): -1.182 0.115 ----- -2.667 2.022 0.261 RESID 89 (D): -0.488 0.542 -1.381 1.239 -2.084 -0.008 RESID 90 (A): 2.213 0.279 0.060 0.322 1.417 0.496 RESID 91 (Y): 0.162 0.105 -0.276 0.432 -1.018 0.444 RESID 92 (C): 1.039 0.282 0.097 -7.409 6.056 -0.465 RESID 93 (Y): -0.599 0.059 0.837 -0.727 0.555 0.597 RESID 94 (N): -0.471 -0.448 ----- -1.553 0.596 -0.251 RESID 95 (P): ----- -0.081 0.502 -0.170 0.053 ----- RESID 96 (H): -0.649 0.023 0.785 0.323 -0.401 0.802 RESID 97 (A): -5.849 -0.087 1.380 -0.351 -0.386 -0.500 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 86 Average Difference: 0.224 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 106 Average Difference: 0.016 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 81 Average Difference: 0.055 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 95 Average Difference: 0.411 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 3.276 ppm Count: 84 Average Difference: -0.423 +/- 3.268 ppm DATA CS_STAT_INFO HN RMS: 0.773 ppm Count: 89 Average Difference: -0.112 +/- 0.769 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 123.670 -0.928 RESID 2 (V): HA 5.257 5.257 4.356 0.901 RESID 2 (V): C 174.533 174.533 176.248 -1.715 RESID 2 (V): CA 60.536 60.536 61.243 -0.707 RESID 2 (V): CB 33.278 33.278 31.523 1.755 RESID 2 (V): H 8.486 8.486 8.539 -0.053 RESID 3 (Y): N 120.172 120.172 123.618 -3.446 RESID 3 (Y): HA 4.964 4.964 5.115 -0.151 RESID 3 (Y): C 173.399 173.399 173.787 -0.388 RESID 3 (Y): CA 56.073 56.073 56.284 -0.211 RESID 3 (Y): CB 40.278 40.278 40.314 -0.036 RESID 3 (Y): H 8.715 8.715 8.299 0.416 RESID 4 (H): N 121.237 121.237 120.298 0.939 RESID 4 (H): HA 4.929 4.929 5.068 -0.139 RESID 4 (H): C 172.844 172.844 174.536 -1.692 RESID 4 (H): CA 54.154 54.154 55.580 -1.426 RESID 4 (H): CB 30.961 30.961 30.898 0.063 RESID 4 (H): H 9.414 9.414 8.443 0.971 RESID 5 (R): N 128.770 128.770 124.644 4.126 RESID 5 (R): HA 4.619 4.619 4.596 0.023 RESID 5 (R): C 172.967 172.967 174.533 -1.566 RESID 5 (R): CA 53.177 53.177 55.289 -2.112 RESID 5 (R): CB 33.832 33.832 32.167 1.665 RESID 5 (R): H 8.805 8.805 8.533 0.272 RESID 6 (E): N 121.037 121.037 126.287 -5.250 RESID 6 (E): HA 4.490 4.490 4.421 0.069 RESID 6 (E): C 176.264 176.264 176.121 0.143 RESID 6 (E): CA 53.336 53.336 54.871 -1.535 RESID 6 (E): CB 33.133 33.133 31.463 1.670 RESID 6 (E): H 8.232 8.232 8.701 -0.469 RESID 7 (A): N 123.438 123.438 129.543 -6.105 RESID 7 (A): HA 4.215 4.215 4.204 0.011 RESID 7 (A): C 178.419 178.419 177.160 1.259 RESID 7 (A): CA 52.182 52.182 52.452 -0.270 RESID 7 (A): CB 20.128 20.128 19.424 0.704 RESID 7 (A): H 8.756 8.756 8.616 0.140 RESID 8 (R): N 122.559 122.559 121.118 1.441 RESID 8 (R): HA 3.998 3.998 4.200 -0.202 RESID 8 (R): C 177.448 177.448 176.872 0.576 RESID 8 (R): CA 58.660 58.660 57.453 1.207 RESID 8 (R): CB 29.406 29.406 30.344 -0.938 RESID 8 (R): H 8.945 8.945 8.540 0.405 RESID 9 (S): N 107.309 107.309 113.727 -6.418 RESID 9 (S): HA 4.261 4.261 4.701 -0.440 RESID 9 (S): C 174.411 174.411 173.932 0.479 RESID 9 (S): CA 58.081 58.081 57.698 0.383 RESID 9 (S): CB 62.972 62.972 64.670 -1.698 RESID 9 (S): H 7.445 7.445 8.068 -0.623 RESID 10 (G): N 109.574 109.574 109.922 -0.348 RESID 10 (G): C 171.580 171.580 172.941 -1.361 RESID 10 (G): CA 44.036 44.036 45.397 -1.361 RESID 10 (G): H 7.379 7.379 7.731 -0.352 RESID 11 (K): N 121.683 121.683 117.392 4.291 RESID 11 (K): HA 3.993 3.993 4.215 -0.222 RESID 11 (K): C 175.995 175.995 174.780 1.215 RESID 11 (K): CA 57.374 57.374 56.976 0.398 RESID 11 (K): CB 34.009 34.009 33.729 0.280 RESID 11 (K): H 8.040 8.040 8.292 -0.252 RESID 12 (Y): N 122.956 122.956 117.603 5.353 RESID 12 (Y): HA 3.990 3.990 4.759 -0.769 RESID 12 (Y): C 173.905 173.905 175.417 -1.512 RESID 12 (Y): CA 54.397 54.397 57.642 -3.245 RESID 12 (Y): CB 32.105 32.105 39.787 -7.682 RESID 12 (Y): H 9.830 9.830 8.026 1.804 RESID 13 (K): N 114.683 114.683 121.736 -7.053 RESID 13 (K): HA 4.577 4.577 4.437 0.140 RESID 13 (K): C 176.999 176.999 175.768 1.231 RESID 13 (K): CA 55.014 55.014 56.022 -1.008 RESID 13 (K): CB 35.021 35.021 31.514 3.507 RESID 13 (K): H 8.445 8.445 8.000 0.445 RESID 14 (L): N 123.176 123.176 121.081 2.095 RESID 14 (L): HA 5.122 5.122 4.666 0.456 RESID 14 (L): C 178.304 178.304 175.622 2.682 RESID 14 (L): CA 54.800 54.800 53.809 0.991 RESID 14 (L): CB 43.528 43.528 45.032 -1.504 RESID 14 (L): H 9.479 9.479 7.622 1.857 RESID 15 (T): N 116.144 116.144 113.520 2.624 RESID 15 (T): HA 5.485 5.485 4.384 1.101 RESID 15 (T): C 174.697 174.697 175.299 -0.602 RESID 15 (T): CA 61.722 61.722 59.183 2.539 RESID 15 (T): CB 70.914 70.914 71.233 -0.319 RESID 15 (T): H 8.792 8.792 8.111 0.681 RESID 16 (Y): N 120.594 120.594 119.384 1.210 RESID 16 (Y): HA 2.375 2.375 3.998 -1.623 RESID 16 (Y): C 176.133 176.133 176.719 -0.586 RESID 16 (Y): CA 61.408 61.408 61.167 0.241 RESID 16 (Y): CB 36.889 36.889 36.728 0.161 RESID 16 (Y): H 7.402 7.402 8.139 -0.737 RESID 17 (A): N 118.108 118.108 121.028 -2.920 RESID 17 (A): HA 3.509 3.509 3.657 -0.148 RESID 17 (A): C 181.575 181.575 179.483 2.092 RESID 17 (A): CA 54.732 54.732 54.369 0.363 RESID 17 (A): CB 18.124 18.124 17.545 0.579 RESID 17 (A): H 8.545 8.545 6.902 1.643 RESID 18 (E): N 117.696 117.696 118.197 -0.501 RESID 18 (E): HA 3.879 3.879 3.900 -0.021 RESID 18 (E): C 178.624 178.624 178.829 -0.205 RESID 18 (E): CA 58.432 58.432 58.997 -0.565 RESID 18 (E): CB 30.814 30.814 29.175 1.639 RESID 18 (E): H 7.327 7.327 7.364 -0.037 RESID 19 (A): N 124.629 124.629 121.516 3.113 RESID 19 (A): HA 3.871 3.871 4.029 -0.158 RESID 19 (A): C 177.371 177.371 179.296 -1.925 RESID 19 (A): CA 54.955 54.955 55.155 -0.200 RESID 19 (A): CB 19.893 19.893 18.362 1.531 RESID 19 (A): H 8.744 8.744 7.560 1.184 RESID 20 (K): N 117.842 117.842 117.583 0.259 RESID 20 (K): HA 3.435 3.435 4.084 -0.649 RESID 20 (K): C 178.017 178.017 177.382 0.635 RESID 20 (K): CA 60.086 60.086 58.991 1.095 RESID 20 (K): CB 33.186 33.186 32.463 0.723 RESID 20 (K): H 8.188 8.188 7.650 0.538 RESID 21 (A): N 117.564 117.564 121.089 -3.525 RESID 21 (A): HA 4.040 4.040 4.193 -0.153 RESID 21 (A): C 180.598 180.598 179.536 1.062 RESID 21 (A): CA 54.991 54.991 54.590 0.401 RESID 21 (A): CB 18.071 18.071 18.630 -0.559 RESID 21 (A): H 7.382 7.382 7.328 0.054 RESID 22 (V): N 120.351 120.351 115.700 4.651 RESID 22 (V): HA 3.883 3.883 3.848 0.035 RESID 22 (V): C 177.921 177.921 176.664 1.257 RESID 22 (V): CA 66.242 66.242 65.071 1.171 RESID 22 (V): CB 31.136 31.136 31.743 -0.607 RESID 22 (V): H 8.203 8.203 7.625 0.578 RESID 23 (C): N 116.368 116.368 116.191 0.177 RESID 23 (C): HA 4.352 4.352 4.679 -0.327 RESID 23 (C): C 178.687 178.687 174.124 4.563 RESID 23 (C): CA 55.224 55.224 57.787 -2.563 RESID 23 (C): CB 33.542 33.542 29.319 4.223 RESID 23 (C): H 7.788 7.788 7.953 -0.165 RESID 24 (E): N 120.341 120.341 119.642 0.699 RESID 24 (E): HA 4.259 4.259 4.120 0.139 RESID 24 (E): C 180.516 180.516 177.464 3.052 RESID 24 (E): CA 58.412 58.412 58.729 -0.317 RESID 24 (E): CB 28.855 28.855 29.549 -0.694 RESID 24 (E): H 8.196 8.196 8.930 -0.734 RESID 25 (F): N 124.937 124.937 119.123 5.814 RESID 25 (F): HA 4.267 4.267 4.237 0.030 RESID 25 (F): C 177.593 177.593 176.335 1.258 RESID 25 (F): CA 60.845 60.845 61.016 -0.170 RESID 25 (F): CB 39.035 39.035 39.355 -0.320 RESID 25 (F): H 8.946 8.946 8.432 0.514 RESID 26 (E): N 114.486 114.486 118.450 -3.964 RESID 26 (E): HA 4.090 4.090 4.309 -0.219 RESID 26 (E): C 175.712 175.712 177.311 -1.599 RESID 26 (E): CA 56.249 56.249 56.181 0.069 RESID 26 (E): CB 29.418 29.418 28.843 0.575 RESID 26 (E): H 7.359 7.359 8.442 -1.083 RESID 27 (G): N 106.503 106.503 108.107 -1.604 RESID 27 (G): C 174.107 174.107 175.301 -1.194 RESID 27 (G): CA 45.426 45.426 44.949 0.477 RESID 27 (G): H 7.695 7.695 7.956 -0.261 RESID 28 (G): N 109.515 109.515 107.551 1.964 RESID 28 (G): C 172.079 172.079 173.298 -1.219 RESID 28 (G): CA 43.788 43.788 44.529 -0.741 RESID 28 (G): H 7.745 7.745 7.902 -0.157 RESID 29 (H): N 116.220 116.220 116.953 -0.733 RESID 29 (H): HA 4.865 4.865 4.734 0.131 RESID 29 (H): C 174.118 174.118 174.165 -0.047 RESID 29 (H): CA 54.169 54.169 55.761 -1.592 RESID 29 (H): CB 33.436 33.436 32.542 0.894 RESID 29 (H): H 8.412 8.412 8.598 -0.186 RESID 30 (L): N 124.046 124.046 123.819 0.227 RESID 30 (L): HA 4.912 4.912 4.237 0.675 RESID 30 (L): C 178.158 178.158 177.045 1.113 RESID 30 (L): CA 56.817 56.817 55.331 1.486 RESID 30 (L): CB 42.534 42.534 42.357 0.177 RESID 30 (L): H 9.399 9.399 8.130 1.269 RESID 31 (A): N 126.730 126.730 124.319 2.411 RESID 31 (A): HA 4.403 4.403 4.544 -0.141 RESID 31 (A): C 176.879 176.879 177.208 -0.329 RESID 31 (A): CA 52.006 52.006 51.970 0.036 RESID 31 (A): CB 19.593 19.593 20.072 -0.479 RESID 31 (A): H 9.331 9.331 8.344 0.988 RESID 32 (T): N 111.206 111.206 116.731 -5.525 RESID 32 (T): HA 4.528 4.528 4.730 -0.202 RESID 32 (T): C 174.899 174.899 174.853 0.046 RESID 32 (T): CA 59.818 59.818 59.568 0.250 RESID 32 (T): CB 70.949 70.949 71.358 -0.409 RESID 32 (T): H 8.511 8.511 7.873 0.638 RESID 33 (Y): N 121.971 121.971 124.559 -2.588 RESID 33 (Y): HA 3.745 3.745 4.059 -0.314 RESID 33 (Y): C 176.176 176.176 177.104 -0.928 RESID 33 (Y): CA 62.320 62.320 63.023 -0.703 RESID 33 (Y): CB 38.737 38.737 38.704 0.033 RESID 33 (Y): H 8.623 8.623 9.054 -0.431 RESID 34 (K): N 116.509 116.509 118.500 -1.991 RESID 34 (K): HA 3.905 3.905 3.771 0.134 RESID 34 (K): C 180.207 180.207 178.858 1.349 RESID 34 (K): CA 59.854 59.854 60.106 -0.252 RESID 34 (K): CB 32.743 32.743 31.722 1.021 RESID 34 (K): H 8.284 8.284 8.343 -0.059 RESID 35 (Q): N 119.270 119.270 117.409 1.861 RESID 35 (Q): HA 3.822 3.822 3.913 -0.091 RESID 35 (Q): C 179.050 179.050 178.142 0.908 RESID 35 (Q): CA 58.402 58.402 58.761 -0.359 RESID 35 (Q): CB 26.715 26.715 28.327 -1.612 RESID 35 (Q): H 7.747 7.747 8.029 -0.282 RESID 36 (L): N 122.992 122.992 120.230 2.762 RESID 36 (L): HA 3.891 3.891 3.683 0.208 RESID 36 (L): C 177.812 177.812 178.958 -1.146 RESID 36 (L): CA 58.166 58.166 57.532 0.634 RESID 36 (L): CB 41.981 41.981 41.233 0.748 RESID 36 (L): H 8.473 8.473 8.267 0.206 RESID 37 (E): N 120.512 120.512 119.257 1.255 RESID 37 (E): HA 4.244 4.244 3.784 0.460 RESID 37 (E): C 177.984 177.984 178.091 -0.107 RESID 37 (E): CA 58.018 58.018 58.880 -0.862 RESID 37 (E): CB 28.236 28.236 28.890 -0.654 RESID 37 (E): H 8.526 8.526 8.461 0.065 RESID 38 (A): N 121.256 121.256 119.406 1.850 RESID 38 (A): HA 3.995 3.995 4.216 -0.221 RESID 38 (A): C 180.513 180.513 178.879 1.634 RESID 38 (A): CA 54.968 54.968 53.982 0.986 RESID 38 (A): CB 17.792 17.792 18.067 -0.275 RESID 38 (A): H 7.806 7.806 7.160 0.646 RESID 39 (A): N 120.185 120.185 121.131 -0.946 RESID 39 (A): HA 4.164 4.164 4.180 -0.016 RESID 39 (A): C 180.063 180.063 179.951 0.112 RESID 39 (A): CA 54.064 54.064 54.185 -0.121 RESID 39 (A): CB 17.883 17.883 18.310 -0.427 RESID 39 (A): H 7.495 7.495 7.211 0.284 RESID 40 (R): N 124.604 124.604 117.910 6.694 RESID 40 (R): HA 4.658 4.658 4.215 0.443 RESID 40 (R): C 180.610 180.610 178.636 1.974 RESID 40 (R): CA 58.559 58.559 58.165 0.394 RESID 40 (R): CB 30.707 30.707 29.704 1.003 RESID 40 (R): H 8.789 8.789 7.856 0.933 RESID 41 (K): N 117.810 117.810 119.106 -1.296 RESID 41 (K): HA 3.925 3.925 4.252 -0.327 RESID 41 (K): C 178.134 178.134 176.992 1.142 RESID 41 (K): CA 59.409 59.409 58.018 1.391 RESID 41 (K): CB 32.786 32.786 32.266 0.520 RESID 41 (K): H 8.267 8.267 7.540 0.727 RESID 42 (I): N 110.889 110.889 118.262 -7.373 RESID 42 (I): HA 4.581 4.581 4.307 0.274 RESID 42 (I): C 176.527 176.527 176.372 0.155 RESID 42 (I): CA 60.751 60.751 59.925 0.826 RESID 42 (I): CB 37.739 37.739 37.086 0.653 RESID 42 (I): H 7.263 7.263 8.112 -0.849 RESID 43 (G): N 108.366 108.366 108.627 -0.261 RESID 43 (G): C 173.880 173.880 174.886 -1.006 RESID 43 (G): CA 45.585 45.585 44.910 0.675 RESID 43 (G): H 7.816 7.816 7.605 0.211 RESID 44 (F): N 125.650 125.650 121.139 4.511 RESID 44 (F): HA 4.510 4.510 4.445 0.065 RESID 44 (F): C 171.183 171.183 174.138 -2.955 RESID 44 (F): CA 59.012 59.012 59.041 -0.029 RESID 44 (F): CB 39.986 39.986 39.891 0.095 RESID 44 (F): H 8.003 8.003 7.483 0.520 RESID 45 (H): N 126.999 126.999 127.613 -0.614 RESID 45 (H): HA 4.728 4.728 4.551 0.177 RESID 45 (H): C 175.134 175.134 172.515 2.619 RESID 45 (H): CA 55.539 55.539 55.101 0.438 RESID 45 (H): CB 34.586 34.586 31.451 3.135 RESID 45 (H): H 7.326 7.326 7.987 -0.661 RESID 46 (V): N 126.425 126.425 122.476 3.949 RESID 46 (V): HA 3.665 3.665 4.089 -0.424 RESID 46 (V): CA 61.647 61.647 60.524 1.123 RESID 46 (V): CB 35.141 35.141 36.260 -1.119 RESID 46 (V): H 8.147 8.147 8.049 0.098 RESID 47 (C): N 127.308 127.308 121.644 5.664 RESID 47 (C): HA 4.470 4.470 4.865 -0.395 RESID 47 (C): C 172.533 172.533 172.905 -0.372 RESID 47 (C): CA 55.259 55.259 58.675 -3.416 RESID 47 (C): CB 44.867 44.867 27.106 17.761 RESID 47 (C): H 8.675 8.675 9.100 -0.425 RESID 48 (A): N 120.376 120.376 123.144 -2.768 RESID 48 (A): HA 4.278 4.278 4.737 -0.459 RESID 48 (A): C 173.936 173.936 175.487 -1.551 RESID 48 (A): CA 51.286 51.286 51.537 -0.251 RESID 48 (A): CB 19.831 19.831 22.265 -2.434 RESID 48 (A): H 6.500 6.500 7.638 -1.138 RESID 49 (A): N 130.715 130.715 125.018 5.697 RESID 49 (A): HA 3.834 3.834 3.956 -0.122 RESID 49 (A): C 176.061 176.061 176.441 -0.380 RESID 49 (A): CA 53.466 53.466 51.559 1.907 RESID 49 (A): CB 18.332 18.332 19.011 -0.679 RESID 49 (A): H 8.424 8.424 8.388 0.036 RESID 50 (G): N 107.085 107.085 109.961 -2.876 RESID 50 (G): C 170.793 170.793 172.577 -1.784 RESID 50 (G): CA 43.792 43.792 45.061 -1.269 RESID 50 (G): H 8.746 8.746 7.904 0.842 RESID 51 (W): N 121.565 121.565 123.430 -1.865 RESID 51 (W): HA 4.960 4.960 4.857 0.103 RESID 51 (W): C 174.095 174.095 175.667 -1.572 RESID 51 (W): CA 58.852 58.852 59.011 -0.159 RESID 51 (W): CB 32.034 32.034 30.445 1.589 RESID 51 (W): H 8.596 8.596 8.681 -0.085 RESID 52 (M): N 118.713 118.713 116.097 2.616 RESID 52 (M): HA 4.945 4.945 4.754 0.191 RESID 52 (M): C 174.575 174.575 174.846 -0.271 RESID 52 (M): CA 54.277 54.277 53.846 0.431 RESID 52 (M): CB 39.146 39.146 36.836 2.310 RESID 52 (M): H 9.116 9.116 8.473 0.643 RESID 53 (A): N 120.116 120.116 122.972 -2.856 RESID 53 (A): HA 4.186 4.186 3.999 0.187 RESID 53 (A): C 178.250 178.250 178.131 0.119 RESID 53 (A): CA 53.791 53.791 53.867 -0.076 RESID 53 (A): CB 19.462 19.462 18.736 0.726 RESID 53 (A): H 8.517 8.517 8.283 0.234 RESID 54 (K): N 112.641 112.641 122.086 -9.445 RESID 54 (K): HA 3.857 3.857 3.964 -0.107 RESID 54 (K): C 175.913 175.913 176.467 -0.554 RESID 54 (K): CA 57.608 57.608 56.595 1.013 RESID 54 (K): CB 29.796 29.796 31.347 -1.551 RESID 54 (K): H 8.866 8.866 9.037 -0.171 RESID 55 (G): N 104.227 104.227 104.512 -0.285 RESID 55 (G): C 173.820 173.820 174.674 -0.854 RESID 55 (G): CA 45.933 45.933 45.876 0.057 RESID 55 (G): H 8.239 8.239 8.424 -0.185 RESID 56 (R): N 122.045 122.045 121.475 0.570 RESID 56 (R): HA 4.771 4.771 4.466 0.305 RESID 56 (R): C 173.828 173.828 176.109 -2.281 RESID 56 (R): CA 55.010 55.010 56.087 -1.077 RESID 56 (R): CB 31.939 31.939 29.823 2.116 RESID 56 (R): H 6.825 6.825 7.462 -0.637 RESID 57 (V): N 122.581 122.581 127.291 -4.710 RESID 57 (V): HA 4.632 4.632 4.220 0.412 RESID 57 (V): C 173.775 173.775 174.702 -0.927 RESID 57 (V): CA 59.946 59.946 62.381 -2.435 RESID 57 (V): CB 35.191 35.191 32.735 2.456 RESID 57 (V): H 7.084 7.084 8.070 -0.986 RESID 58 (G): N 112.994 112.994 114.702 -1.708 RESID 58 (G): C 171.431 171.431 171.706 -0.275 RESID 58 (G): CA 46.285 46.285 45.462 0.823 RESID 58 (G): H 8.112 8.112 7.800 0.312 RESID 59 (Y): N 111.540 111.540 115.685 -4.145 RESID 59 (Y): HA 4.337 4.337 4.809 -0.472 RESID 59 (Y): CA 55.972 55.972 54.818 1.154 RESID 59 (Y): CB 34.363 34.363 38.209 -3.845 RESID 59 (Y): H 7.796 7.796 8.091 -0.295 RESID 60 (P): HA 4.497 4.497 4.292 0.205 RESID 60 (P): CA 62.231 62.231 63.371 -1.140 RESID 60 (P): CB 33.314 33.314 32.204 1.110 RESID 61 (I): HA 4.444 4.444 4.813 -0.369 RESID 61 (I): CA 56.601 56.601 59.767 -3.166 RESID 61 (I): CB 38.417 38.417 40.000 -1.583 RESID 62 (V): HA 3.935 3.935 3.976 -0.041 RESID 62 (V): CA 64.377 64.377 62.802 1.575 RESID 62 (V): CB 34.087 34.087 31.491 2.596 RESID 62 (V): H 11.229 11.229 8.796 2.433 RESID 63 (K): N 122.578 122.578 117.942 4.636 RESID 63 (K): HA 4.753 4.753 4.518 0.235 RESID 63 (K): CA 52.473 52.473 53.737 -1.264 RESID 63 (K): CB 32.983 32.983 32.821 0.163 RESID 63 (K): H 7.501 7.501 7.428 0.073 RESID 64 (P): HA 4.362 4.362 4.341 0.021 RESID 64 (P): CA 63.124 63.124 62.927 0.197 RESID 64 (P): CB 32.121 32.121 31.928 0.193 RESID 65 (G): CA 45.512 45.512 43.051 2.461 RESID 65 (G): H 8.377 8.377 8.033 0.344 RESID 66 (P): HA 4.010 4.010 4.592 -0.582 RESID 66 (P): C 177.072 177.072 177.411 -0.339 RESID 66 (P): CA 64.765 64.765 64.320 0.445 RESID 66 (P): CB 32.121 32.121 32.153 -0.032 RESID 67 (N): N 114.419 114.419 117.925 -3.506 RESID 67 (N): HA 4.995 4.995 4.677 0.318 RESID 67 (N): C 173.872 173.872 175.099 -1.227 RESID 67 (N): CA 52.349 52.349 53.761 -1.412 RESID 67 (N): CB 38.955 38.955 37.881 1.074 RESID 67 (N): H 8.330 8.330 8.681 -0.351 RESID 68 (C): N 118.995 118.995 116.491 2.504 RESID 68 (C): HA 5.034 5.034 4.829 0.205 RESID 68 (C): CA 54.247 54.247 56.410 -2.163 RESID 68 (C): CB 44.260 44.260 30.878 13.382 RESID 68 (C): H 7.327 7.327 7.490 -0.163 RESID 70 (F): HA 4.305 4.305 4.824 -0.519 RESID 70 (F): CA 58.889 58.889 57.236 1.653 RESID 70 (F): CB 36.557 36.557 40.561 -4.004 RESID 71 (G): N 105.368 105.368 108.401 -3.033 RESID 71 (G): CA 46.043 46.043 45.226 0.817 RESID 71 (G): H 7.339 7.339 8.863 -1.524 RESID 72 (K): N 120.404 120.404 120.429 -0.025 RESID 72 (K): HA 4.264 4.264 4.694 -0.430 RESID 72 (K): C 175.440 175.440 174.864 0.576 RESID 72 (K): CA 56.413 56.413 55.663 0.750 RESID 72 (K): CB 33.686 33.686 34.756 -1.070 RESID 72 (K): H 6.946 6.946 7.884 -0.938 RESID 73 (T): N 110.334 110.334 111.303 -0.969 RESID 73 (T): HA 4.233 4.233 4.846 -0.613 RESID 73 (T): C 173.774 173.774 174.784 -1.010 RESID 73 (T): CA 60.879 60.879 61.014 -0.135 RESID 73 (T): CB 70.841 70.841 71.837 -0.996 RESID 73 (T): H 7.911 7.911 8.117 -0.206 RESID 74 (G): N 109.589 109.589 111.045 -1.456 RESID 74 (G): C 172.715 172.715 175.217 -2.502 RESID 74 (G): CA 43.404 43.404 44.490 -1.086 RESID 74 (G): H 7.904 7.904 7.991 -0.087 RESID 75 (I): N 120.787 120.787 121.228 -0.441 RESID 75 (I): HA 4.221 4.221 3.753 0.468 RESID 75 (I): C 176.249 176.249 176.117 0.132 RESID 75 (I): CA 59.422 59.422 62.729 -3.307 RESID 75 (I): CB 36.008 36.008 38.416 -2.408 RESID 75 (I): H 8.265 8.265 8.117 0.148 RESID 76 (I): N 134.542 134.542 117.838 16.704 RESID 76 (I): HA 3.587 3.587 4.190 -0.603 RESID 76 (I): C 173.769 173.769 174.076 -0.307 RESID 76 (I): CA 59.599 59.599 59.875 -0.276 RESID 76 (I): CB 33.139 33.139 38.287 -5.148 RESID 76 (I): H 8.660 8.660 7.711 0.949 RESID 77 (D): N 126.213 126.213 120.219 5.994 RESID 77 (D): HA 4.790 4.790 4.290 0.500 RESID 77 (D): C 176.390 176.390 175.966 0.424 RESID 77 (D): CA 52.927 52.927 54.095 -1.168 RESID 77 (D): CB 44.224 44.224 41.062 3.162 RESID 77 (D): H 7.925 7.925 7.772 0.153 RESID 78 (Y): N 126.424 126.424 124.340 2.084 RESID 78 (Y): HA 4.780 4.780 4.316 0.465 RESID 78 (Y): C 177.025 177.025 177.051 -0.026 RESID 78 (Y): CA 54.257 54.257 59.718 -5.461 RESID 78 (Y): CB 36.513 36.513 39.147 -2.634 RESID 78 (Y): H 9.313 9.313 8.398 0.915 RESID 79 (G): N 110.776 110.776 105.174 5.602 RESID 79 (G): C 172.389 172.389 172.660 -0.271 RESID 79 (G): CA 44.317 44.317 44.435 -0.118 RESID 79 (G): H 8.880 8.880 8.162 0.718 RESID 80 (I): N 117.437 117.437 124.844 -7.407 RESID 80 (I): HA 3.897 3.897 4.305 -0.408 RESID 80 (I): C 177.495 177.495 175.439 2.056 RESID 80 (I): CA 61.293 61.293 60.825 0.468 RESID 80 (I): CB 36.412 36.412 37.790 -1.378 RESID 80 (I): H 8.189 8.189 8.302 -0.113 RESID 81 (R): N 128.585 128.585 128.909 -0.324 RESID 81 (R): HA 4.367 4.367 4.582 -0.215 RESID 81 (R): CA 52.745 52.745 55.195 -2.450 RESID 81 (R): CB 27.133 27.133 31.149 -4.016 RESID 81 (R): H 8.367 8.367 8.607 -0.240 RESID 82 (L): HA 4.145 4.145 4.405 -0.260 RESID 82 (L): C 177.546 177.546 177.245 0.301 RESID 82 (L): CA 56.857 56.857 55.117 1.740 RESID 82 (L): CB 42.266 42.266 41.867 0.399 RESID 82 (L): H 8.226 8.226 8.688 -0.462 RESID 83 (N): N 115.779 115.779 117.662 -1.883 RESID 83 (N): HA 4.913 4.913 4.668 0.245 RESID 83 (N): C 175.764 175.764 176.325 -0.561 RESID 83 (N): CA 51.627 51.627 52.886 -1.259 RESID 83 (N): CB 37.505 37.505 37.995 -0.490 RESID 83 (N): H 8.628 8.628 8.449 0.179 RESID 84 (R): N 121.554 121.554 119.624 1.930 RESID 84 (R): HA 4.637 4.637 4.029 0.608 RESID 84 (R): C 177.197 177.197 176.403 0.794 RESID 84 (R): CA 56.695 56.695 58.282 -1.587 RESID 84 (R): CB 29.361 29.361 29.137 0.224 RESID 84 (R): H 8.593 8.593 8.299 0.294 RESID 85 (S): N 116.623 116.623 111.939 4.684 RESID 85 (S): HA 4.628 4.628 4.570 0.058 RESID 85 (S): C 174.403 174.403 174.801 -0.398 RESID 85 (S): CA 58.827 58.827 58.769 0.058 RESID 85 (S): CB 62.996 62.996 63.497 -0.501 RESID 85 (S): H 8.567 8.567 8.049 0.518 RESID 86 (E): N 121.171 121.171 122.646 -1.475 RESID 86 (E): HA 3.864 3.864 4.352 -0.488 RESID 86 (E): C 174.422 174.422 174.863 -0.441 RESID 86 (E): CA 57.520 57.520 55.706 1.814 RESID 86 (E): CB 31.292 31.292 31.086 0.206 RESID 86 (E): H 7.219 7.219 8.287 -1.068 RESID 87 (R): N 118.124 118.124 116.505 1.619 RESID 87 (R): HA 4.687 4.687 4.576 0.111 RESID 87 (R): C 173.408 173.408 174.312 -0.904 RESID 87 (R): CA 54.387 54.387 55.396 -1.009 RESID 87 (R): CB 31.544 31.544 32.638 -1.093 RESID 87 (R): H 7.263 7.263 8.036 -0.773 RESID 88 (W): N 121.383 121.383 122.406 -1.023 RESID 88 (W): HA 4.899 4.899 5.220 -0.321 RESID 88 (W): CA 54.508 54.508 56.170 -1.662 RESID 88 (W): CB 33.610 33.610 31.538 2.072 RESID 88 (W): H 8.811 8.811 9.381 -0.570 RESID 89 (D): N 119.285 119.285 120.304 -1.019 RESID 89 (D): HA 5.602 5.602 4.711 0.891 RESID 89 (D): C 173.648 173.648 175.838 -2.190 RESID 89 (D): CA 54.558 54.558 54.859 -0.301 RESID 89 (D): CB 40.438 40.438 41.850 -1.412 RESID 89 (D): H 8.552 8.552 8.941 -0.389 RESID 90 (A): N 121.014 121.014 118.079 2.935 RESID 90 (A): HA 5.095 5.095 4.670 0.425 RESID 90 (A): C 175.076 175.076 175.405 -0.329 RESID 90 (A): CA 52.089 52.089 52.077 0.012 RESID 90 (A): CB 23.118 23.118 21.025 2.093 RESID 90 (A): H 8.449 8.449 8.002 0.447 RESID 91 (Y): N 118.243 118.243 121.976 -3.733 RESID 91 (Y): HA 5.072 5.072 4.942 0.130 RESID 91 (Y): C 174.671 174.671 174.453 0.218 RESID 91 (Y): CA 58.787 58.787 58.187 0.600 RESID 91 (Y): CB 40.686 40.686 42.112 -1.426 RESID 91 (Y): H 8.421 8.421 8.496 -0.075 RESID 92 (C): N 119.931 119.931 118.563 1.368 RESID 92 (C): HA 5.263 5.263 4.821 0.442 RESID 92 (C): C 172.698 172.698 172.452 0.246 RESID 92 (C): CA 50.601 50.601 57.511 -6.910 RESID 92 (C): CB 37.818 37.818 30.746 7.072 RESID 92 (C): H 8.459 8.459 8.985 -0.526 RESID 93 (Y): N 120.805 120.805 121.862 -1.057 RESID 93 (Y): HA 4.903 4.903 4.818 0.085 RESID 93 (Y): C 173.902 173.902 172.999 0.903 RESID 93 (Y): CA 57.096 57.096 58.050 -0.954 RESID 93 (Y): CB 41.665 41.665 40.844 0.821 RESID 93 (Y): H 9.410 9.410 8.617 0.793 RESID 94 (N): N 124.511 124.511 125.285 -0.774 RESID 94 (N): HA 4.774 4.774 5.128 -0.354 RESID 94 (N): CA 49.599 49.599 51.347 -1.748 RESID 94 (N): CB 41.642 41.642 42.178 -0.536 RESID 94 (N): H 7.832 7.832 7.830 0.002 RESID 95 (P): HA 4.141 4.141 4.307 -0.166 RESID 95 (P): C 176.345 176.345 175.482 0.863 RESID 95 (P): CA 63.800 63.800 64.643 -0.843 RESID 95 (P): CB 32.046 32.046 31.844 0.202 RESID 96 (H): N 116.009 116.009 113.745 2.264 RESID 96 (H): HA 4.623 4.623 4.459 0.164 RESID 96 (H): C 173.999 173.999 174.417 -0.418 RESID 96 (H): CA 55.046 55.046 55.326 -0.280 RESID 96 (H): CB 28.821 28.821 30.529 -1.708 RESID 96 (H): H 8.354 8.354 7.765 0.589 RESID 97 (A): N 123.775 123.775 124.282 -0.507 RESID 97 (A): HA 4.269 4.269 3.649 0.620 RESID 97 (A): C 176.350 176.350 176.953 -0.603 RESID 97 (A): CA 51.796 51.796 53.836 -2.040 RESID 97 (A): CB 19.648 19.648 17.776 1.872 RESID 97 (A): H 7.387 7.387 7.614 -0.227 N HA C CA CB H RESID 3 (Y): -3.446 -0.151 -0.388 -0.211 -0.036 0.416 RESID 4 (H): 0.939 -0.139 -1.692 -1.426 0.063 0.971 RESID 5 (R): 4.126 0.023 -1.566 -2.112 1.665 0.272 RESID 6 (E): -5.250 0.069 0.143 -1.535 1.670 -0.469 RESID 7 (A): -6.105 0.011 1.259 -0.270 0.704 0.140 RESID 8 (R): 1.441 -0.202 0.576 1.207 -0.938 0.405 RESID 9 (S): -6.418 -0.440 0.479 0.383 -1.698 -0.623 RESID 10 (G): -0.348 ----- -1.361 -1.361 ----- -0.352 RESID 11 (K): 4.291 -0.222 1.215 0.398 0.280 -0.252 RESID 12 (Y): 5.353 -0.769 -1.512 -3.245 -7.682 1.804 RESID 13 (K): -7.053 0.140 1.231 -1.008 3.507 0.445 RESID 14 (L): 2.095 0.456 2.682 0.991 -1.504 1.857 RESID 15 (T): 2.624 1.101 -0.602 2.539 -0.319 0.681 RESID 16 (Y): 1.210 -1.623 -0.586 0.241 0.161 -0.737 RESID 17 (A): -2.920 -0.148 2.092 0.363 0.579 1.643 RESID 18 (E): -0.501 -0.021 -0.205 -0.565 1.639 -0.037 RESID 19 (A): 3.113 -0.158 -1.925 -0.200 1.531 1.184 RESID 20 (K): 0.259 -0.649 0.635 1.095 0.723 0.538 RESID 21 (A): -3.525 -0.153 1.062 0.401 -0.559 0.054 RESID 22 (V): 4.651 0.035 1.257 1.171 -0.607 0.578 RESID 23 (C): 0.177 -0.327 4.563 -2.563 4.223 -0.165 RESID 24 (E): 0.699 0.139 3.052 -0.317 -0.694 -0.734 RESID 25 (F): 5.814 0.030 1.258 -0.170 -0.320 0.514 RESID 26 (E): -3.964 -0.219 -1.599 0.069 0.575 -1.083 RESID 27 (G): -1.604 ----- -1.194 0.477 ----- -0.261 RESID 28 (G): 1.964 ----- -1.219 -0.741 ----- -0.157 RESID 29 (H): -0.733 0.131 -0.047 -1.592 0.894 -0.186 RESID 30 (L): 0.227 0.675 1.113 1.486 0.177 1.269 RESID 31 (A): 2.411 -0.141 -0.329 0.036 -0.479 0.988 RESID 32 (T): -5.525 -0.202 0.046 0.250 -0.409 0.638 RESID 33 (Y): -2.588 -0.314 -0.928 -0.703 0.033 -0.431 RESID 34 (K): -1.991 0.134 1.349 -0.252 1.021 -0.059 RESID 35 (Q): 1.861 -0.091 0.908 -0.359 -1.612 -0.282 RESID 36 (L): 2.762 0.208 -1.146 0.634 0.748 0.206 RESID 37 (E): 1.255 0.460 -0.107 -0.862 -0.654 0.065 RESID 38 (A): 1.850 -0.221 1.634 0.986 -0.275 0.646 RESID 39 (A): -0.946 -0.016 0.112 -0.121 -0.427 0.284 RESID 40 (R): 6.694 0.443 1.974 0.394 1.003 0.933 RESID 41 (K): -1.296 -0.327 1.142 1.391 0.520 0.727 RESID 42 (I): -7.373 0.274 0.155 0.826 0.653 -0.849 RESID 43 (G): -0.261 ----- -1.006 0.675 ----- 0.211 RESID 44 (F): 4.511 0.065 -2.955 -0.029 0.095 0.520 RESID 45 (H): -0.614 0.177 2.619 0.438 3.135 -0.661 RESID 46 (V): 3.949 -0.424 ----- 1.123 -1.119 0.098 RESID 47 (C): 5.664 -0.395 -0.372 -3.416 17.761 -0.425 RESID 48 (A): -2.768 -0.459 -1.551 -0.251 -2.434 -1.138 RESID 49 (A): 5.697 -0.122 -0.380 1.907 -0.679 0.036 RESID 50 (G): -2.876 ----- -1.784 -1.269 ----- 0.842 RESID 51 (W): -1.865 0.103 -1.572 -0.159 1.589 -0.085 RESID 52 (M): 2.616 0.191 -0.271 0.431 2.310 0.643 RESID 53 (A): -2.856 0.187 0.119 -0.076 0.726 0.234 RESID 54 (K): -9.445 -0.107 -0.554 1.013 -1.551 -0.171 RESID 55 (G): -0.285 ----- -0.854 0.057 ----- -0.185 RESID 56 (R): 0.570 0.305 -2.281 -1.077 2.116 -0.637 RESID 57 (V): -4.710 0.412 -0.927 -2.435 2.456 -0.986 RESID 58 (G): -1.708 ----- -0.275 0.823 ----- 0.312 RESID 59 (Y): -4.145 -0.472 ----- 1.154 -3.845 -0.295 RESID 60 (P): ----- 0.205 ----- -1.140 1.110 ----- RESID 61 (I): ----- -0.369 ----- -3.166 -1.583 ----- RESID 62 (V): ----- -0.041 ----- 1.575 2.596 2.433 RESID 63 (K): 4.636 0.235 ----- -1.264 0.163 0.073 RESID 64 (P): ----- 0.021 ----- 0.197 0.193 ----- RESID 65 (G): ----- ----- ----- 2.461 ----- 0.344 RESID 66 (P): ----- -0.582 -0.339 0.445 -0.032 ----- RESID 67 (N): -3.506 0.318 -1.227 -1.412 1.074 -0.351 RESID 68 (C): 2.504 0.205 ----- -2.163 13.382 -0.163 RESID 70 (F): ----- -0.519 ----- 1.653 -4.004 ----- RESID 71 (G): -3.033 ----- ----- 0.817 ----- -1.524 RESID 72 (K): -0.025 -0.430 0.576 0.750 -1.070 -0.938 RESID 73 (T): -0.969 -0.613 -1.010 -0.135 -0.996 -0.206 RESID 74 (G): -1.456 ----- -2.502 -1.086 ----- -0.087 RESID 75 (I): -0.441 0.468 0.132 -3.307 -2.408 0.148 RESID 76 (I): 16.704 -0.603 -0.307 -0.276 -5.148 0.949 RESID 77 (D): 5.994 0.500 0.424 -1.168 3.162 0.153 RESID 78 (Y): 2.084 0.465 -0.026 -5.461 -2.634 0.915 RESID 79 (G): 5.602 ----- -0.271 -0.118 ----- 0.718 RESID 80 (I): -7.407 -0.408 2.056 0.468 -1.378 -0.113 RESID 81 (R): -0.324 -0.215 ----- -2.450 -4.016 -0.240 RESID 82 (L): ----- -0.260 0.301 1.740 0.399 -0.462 RESID 83 (N): -1.883 0.245 -0.561 -1.259 -0.490 0.179 RESID 84 (R): 1.930 0.608 0.794 -1.587 0.224 0.294 RESID 85 (S): 4.684 0.058 -0.398 0.058 -0.501 0.518 RESID 86 (E): -1.475 -0.488 -0.441 1.814 0.206 -1.068 RESID 87 (R): 1.619 0.111 -0.904 -1.009 -1.093 -0.773 RESID 88 (W): -1.023 -0.321 ----- -1.662 2.072 -0.570 RESID 89 (D): -1.019 0.891 -2.190 -0.301 -1.412 -0.389 RESID 90 (A): 2.935 0.425 -0.329 0.012 2.093 0.447 RESID 91 (Y): -3.733 0.130 0.218 0.600 -1.426 -0.075 RESID 92 (C): 1.368 0.442 0.246 -6.910 7.072 -0.526 RESID 93 (Y): -1.057 0.085 0.903 -0.954 0.821 0.793 RESID 94 (N): -0.774 -0.354 ----- -1.748 -0.536 0.002 RESID 95 (P): ----- -0.166 0.863 -0.843 0.202 ----- RESID 96 (H): 2.264 0.164 -0.418 -0.280 -1.708 0.589 RESID 97 (A): -0.507 0.620 -0.603 -2.040 1.872 -0.227 DATA CS_STAT_INFO N RMS: 3.912 ppm Count: 86 Average Difference: -0.098 +/- 3.933 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 106 Average Difference: 0.018 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 81 Average Difference: 0.065 +/- 1.338 ppm DATA CS_STAT_INFO CA RMS: 1.575 ppm Count: 95 Average Difference: 0.371 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 3.157 ppm Count: 84 Average Difference: -0.389 +/- 3.152 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 89 Average Difference: -0.109 +/- 0.699 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 120.452 2.290 RESID 2 (V): HA 5.257 5.257 4.097 1.160 RESID 2 (V): C 174.533 174.533 175.190 -0.657 RESID 2 (V): CA 60.536 60.536 62.311 -1.775 RESID 2 (V): CB 33.278 33.278 32.304 0.974 RESID 2 (V): H 8.486 8.486 7.441 1.045 RESID 3 (Y): N 120.172 120.172 125.461 -5.289 RESID 3 (Y): HA 4.964 4.964 4.841 0.123 RESID 3 (Y): C 173.399 173.399 174.410 -1.011 RESID 3 (Y): CA 56.073 56.073 56.676 -0.603 RESID 3 (Y): CB 40.278 40.278 41.704 -1.426 RESID 3 (Y): H 8.715 8.715 8.801 -0.086 RESID 4 (H): N 121.237 121.237 123.572 -2.335 RESID 4 (H): HA 4.929 4.929 4.779 0.150 RESID 4 (H): C 172.844 172.844 173.899 -1.055 RESID 4 (H): CA 54.154 54.154 55.895 -1.741 RESID 4 (H): CB 30.961 30.961 30.267 0.694 RESID 4 (H): H 9.414 9.414 7.952 1.462 RESID 5 (R): N 128.770 128.770 125.720 3.050 RESID 5 (R): HA 4.619 4.619 4.604 0.015 RESID 5 (R): C 172.967 172.967 173.889 -0.922 RESID 5 (R): CA 53.177 53.177 55.564 -2.387 RESID 5 (R): CB 33.832 33.832 33.156 0.676 RESID 5 (R): H 8.805 8.805 8.500 0.305 RESID 6 (E): N 121.037 121.037 120.976 0.061 RESID 6 (E): HA 4.490 4.490 4.424 0.066 RESID 6 (E): C 176.264 176.264 174.198 2.066 RESID 6 (E): CA 53.336 53.336 55.154 -1.817 RESID 6 (E): CB 33.133 33.133 31.820 1.313 RESID 6 (E): H 8.232 8.232 8.395 -0.163 RESID 7 (A): N 123.438 123.438 122.406 1.032 RESID 7 (A): HA 4.215 4.215 4.180 0.035 RESID 7 (A): C 178.419 178.419 178.980 -0.561 RESID 7 (A): CA 52.182 52.182 52.941 -0.759 RESID 7 (A): CB 20.128 20.128 19.189 0.939 RESID 7 (A): H 8.756 8.756 8.548 0.208 RESID 8 (R): N 122.559 122.559 122.741 -0.182 RESID 8 (R): HA 3.998 3.998 4.112 -0.114 RESID 8 (R): C 177.448 177.448 176.618 0.830 RESID 8 (R): CA 58.660 58.660 58.244 0.416 RESID 8 (R): CB 29.406 29.406 30.380 -0.974 RESID 8 (R): H 8.945 8.945 8.820 0.125 RESID 9 (S): N 107.309 107.309 113.070 -5.761 RESID 9 (S): HA 4.261 4.261 4.650 -0.389 RESID 9 (S): C 174.411 174.411 173.947 0.464 RESID 9 (S): CA 58.081 58.081 57.153 0.929 RESID 9 (S): CB 62.972 62.972 63.864 -0.891 RESID 9 (S): H 7.445 7.445 8.025 -0.580 RESID 10 (G): N 109.574 109.574 108.641 0.933 RESID 10 (G): C 171.580 171.580 173.026 -1.446 RESID 10 (G): CA 44.036 44.036 45.360 -1.324 RESID 10 (G): H 7.379 7.379 7.336 0.043 RESID 11 (K): N 121.683 121.683 117.772 3.911 RESID 11 (K): HA 3.993 3.993 4.151 -0.158 RESID 11 (K): C 175.995 175.995 174.626 1.369 RESID 11 (K): CA 57.374 57.374 56.545 0.829 RESID 11 (K): CB 34.009 34.009 33.049 0.960 RESID 11 (K): H 8.040 8.040 8.056 -0.016 RESID 12 (Y): N 122.956 122.956 119.040 3.916 RESID 12 (Y): HA 3.990 3.990 4.660 -0.670 RESID 12 (Y): C 173.905 173.905 175.436 -1.531 RESID 12 (Y): CA 54.397 54.397 57.694 -3.297 RESID 12 (Y): CB 32.105 32.105 37.993 -5.888 RESID 12 (Y): H 9.830 9.830 7.958 1.872 RESID 13 (K): N 114.683 114.683 120.678 -5.995 RESID 13 (K): HA 4.577 4.577 4.487 0.090 RESID 13 (K): C 176.999 176.999 174.568 2.431 RESID 13 (K): CA 55.014 55.014 55.848 -0.834 RESID 13 (K): CB 35.021 35.021 33.206 1.815 RESID 13 (K): H 8.445 8.445 8.017 0.428 RESID 14 (L): N 123.176 123.176 120.958 2.218 RESID 14 (L): HA 5.122 5.122 4.930 0.192 RESID 14 (L): C 178.304 178.304 175.259 3.045 RESID 14 (L): CA 54.800 54.800 54.154 0.646 RESID 14 (L): CB 43.528 43.528 45.071 -1.543 RESID 14 (L): H 9.479 9.479 7.693 1.786 RESID 15 (T): N 116.144 116.144 120.968 -4.824 RESID 15 (T): HA 5.485 5.485 4.807 0.678 RESID 15 (T): C 174.697 174.697 175.630 -0.933 RESID 15 (T): CA 61.722 61.722 60.666 1.056 RESID 15 (T): CB 70.914 70.914 71.001 -0.087 RESID 15 (T): H 8.792 8.792 7.982 0.810 RESID 16 (Y): N 120.594 120.594 122.011 -1.417 RESID 16 (Y): HA 2.375 2.375 4.223 -1.848 RESID 16 (Y): C 176.133 176.133 177.100 -0.967 RESID 16 (Y): CA 61.408 61.408 61.913 -0.505 RESID 16 (Y): CB 36.889 36.889 36.898 -0.009 RESID 16 (Y): H 7.402 7.402 8.932 -1.530 RESID 17 (A): N 118.108 118.108 121.487 -3.379 RESID 17 (A): HA 3.509 3.509 3.945 -0.436 RESID 17 (A): C 181.575 181.575 179.723 1.852 RESID 17 (A): CA 54.732 54.732 54.801 -0.069 RESID 17 (A): CB 18.124 18.124 17.930 0.194 RESID 17 (A): H 8.545 8.545 7.436 1.109 RESID 18 (E): N 117.696 117.696 118.982 -1.286 RESID 18 (E): HA 3.879 3.879 4.014 -0.136 RESID 18 (E): C 178.624 178.624 178.843 -0.219 RESID 18 (E): CA 58.432 58.432 58.907 -0.475 RESID 18 (E): CB 30.814 30.814 29.575 1.239 RESID 18 (E): H 7.327 7.327 7.520 -0.193 RESID 19 (A): N 124.629 124.629 122.271 2.358 RESID 19 (A): HA 3.871 3.871 4.071 -0.200 RESID 19 (A): C 177.371 177.371 179.663 -2.292 RESID 19 (A): CA 54.955 54.955 55.331 -0.376 RESID 19 (A): CB 19.893 19.893 18.341 1.552 RESID 19 (A): H 8.744 8.744 8.417 0.327 RESID 20 (K): N 117.842 117.842 117.131 0.711 RESID 20 (K): HA 3.435 3.435 4.157 -0.722 RESID 20 (K): C 178.017 178.017 177.296 0.721 RESID 20 (K): CA 60.086 60.086 58.799 1.287 RESID 20 (K): CB 33.186 33.186 32.640 0.546 RESID 20 (K): H 8.188 8.188 8.301 -0.113 RESID 21 (A): N 117.564 117.564 120.893 -3.329 RESID 21 (A): HA 4.040 4.040 4.209 -0.169 RESID 21 (A): C 180.598 180.598 179.499 1.099 RESID 21 (A): CA 54.991 54.991 54.651 0.340 RESID 21 (A): CB 18.071 18.071 18.875 -0.804 RESID 21 (A): H 7.382 7.382 7.294 0.088 RESID 22 (V): N 120.351 120.351 112.125 8.226 RESID 22 (V): HA 3.883 3.883 3.838 0.045 RESID 22 (V): C 177.921 177.921 176.756 1.165 RESID 22 (V): CA 66.242 66.242 64.982 1.260 RESID 22 (V): CB 31.136 31.136 31.913 -0.777 RESID 22 (V): H 8.203 8.203 7.778 0.425 RESID 23 (C): N 116.368 116.368 117.604 -1.236 RESID 23 (C): HA 4.352 4.352 4.602 -0.250 RESID 23 (C): C 178.687 178.687 174.299 4.388 RESID 23 (C): CA 55.224 55.224 58.743 -3.519 RESID 23 (C): CB 33.542 33.542 28.599 4.942 RESID 23 (C): H 7.788 7.788 7.950 -0.162 RESID 24 (E): N 120.341 120.341 119.896 0.445 RESID 24 (E): HA 4.259 4.259 4.048 0.211 RESID 24 (E): C 180.516 180.516 178.036 2.480 RESID 24 (E): CA 58.412 58.412 58.838 -0.426 RESID 24 (E): CB 28.855 28.855 29.237 -0.382 RESID 24 (E): H 8.196 8.196 8.937 -0.741 RESID 25 (F): N 124.937 124.937 119.487 5.450 RESID 25 (F): HA 4.267 4.267 4.220 0.047 RESID 25 (F): C 177.593 177.593 176.297 1.296 RESID 25 (F): CA 60.845 60.845 60.978 -0.133 RESID 25 (F): CB 39.035 39.035 39.311 -0.276 RESID 25 (F): H 8.946 8.946 8.444 0.502 RESID 26 (E): N 114.486 114.486 118.391 -3.905 RESID 26 (E): HA 4.090 4.090 4.231 -0.141 RESID 26 (E): C 175.712 175.712 177.326 -1.614 RESID 26 (E): CA 56.249 56.249 56.231 0.018 RESID 26 (E): CB 29.418 29.418 28.965 0.453 RESID 26 (E): H 7.359 7.359 8.396 -1.037 RESID 27 (G): N 106.503 106.503 107.876 -1.373 RESID 27 (G): C 174.107 174.107 174.858 -0.751 RESID 27 (G): CA 45.426 45.426 45.228 0.198 RESID 27 (G): H 7.695 7.695 7.864 -0.169 RESID 28 (G): N 109.515 109.515 108.629 0.886 RESID 28 (G): C 172.079 172.079 173.345 -1.266 RESID 28 (G): CA 43.788 43.788 44.041 -0.253 RESID 28 (G): H 7.745 7.745 8.135 -0.390 RESID 29 (H): N 116.220 116.220 117.421 -1.201 RESID 29 (H): HA 4.865 4.865 4.714 0.151 RESID 29 (H): C 174.118 174.118 173.458 0.660 RESID 29 (H): CA 54.169 54.169 54.710 -0.541 RESID 29 (H): CB 33.436 33.436 32.414 1.022 RESID 29 (H): H 8.412 8.412 8.405 0.007 RESID 30 (L): N 124.046 124.046 123.941 0.105 RESID 30 (L): HA 4.912 4.912 4.307 0.605 RESID 30 (L): C 178.158 178.158 177.367 0.791 RESID 30 (L): CA 56.817 56.817 55.487 1.330 RESID 30 (L): CB 42.534 42.534 42.282 0.252 RESID 30 (L): H 9.399 9.399 8.552 0.847 RESID 31 (A): N 126.730 126.730 125.432 1.298 RESID 31 (A): HA 4.403 4.403 4.093 0.310 RESID 31 (A): C 176.879 176.879 177.506 -0.627 RESID 31 (A): CA 52.006 52.006 52.420 -0.414 RESID 31 (A): CB 19.593 19.593 18.681 0.912 RESID 31 (A): H 9.331 9.331 8.225 1.106 RESID 32 (T): N 111.206 111.206 118.531 -7.325 RESID 32 (T): HA 4.528 4.528 4.281 0.247 RESID 32 (T): C 174.899 174.899 175.278 -0.379 RESID 32 (T): CA 59.818 59.818 61.772 -1.954 RESID 32 (T): CB 70.949 70.949 70.225 0.724 RESID 32 (T): H 8.511 8.511 7.965 0.546 RESID 33 (Y): N 121.971 121.971 125.814 -3.843 RESID 33 (Y): HA 3.745 3.745 4.044 -0.299 RESID 33 (Y): C 176.176 176.176 177.297 -1.121 RESID 33 (Y): CA 62.320 62.320 61.319 1.001 RESID 33 (Y): CB 38.737 38.737 37.760 0.977 RESID 33 (Y): H 8.623 8.623 8.929 -0.306 RESID 34 (K): N 116.509 116.509 118.593 -2.084 RESID 34 (K): HA 3.905 3.905 3.582 0.323 RESID 34 (K): C 180.207 180.207 178.925 1.282 RESID 34 (K): CA 59.854 59.854 58.949 0.905 RESID 34 (K): CB 32.743 32.743 31.046 1.697 RESID 34 (K): H 8.284 8.284 6.891 1.393 RESID 35 (Q): N 119.270 119.270 118.970 0.300 RESID 35 (Q): HA 3.822 3.822 4.040 -0.218 RESID 35 (Q): C 179.050 179.050 178.180 0.870 RESID 35 (Q): CA 58.402 58.402 58.129 0.273 RESID 35 (Q): CB 26.715 26.715 28.058 -1.343 RESID 35 (Q): H 7.747 7.747 8.094 -0.347 RESID 36 (L): N 122.992 122.992 120.904 2.088 RESID 36 (L): HA 3.891 3.891 3.915 -0.024 RESID 36 (L): C 177.812 177.812 177.954 -0.142 RESID 36 (L): CA 58.166 58.166 57.287 0.879 RESID 36 (L): CB 41.981 41.981 41.743 0.238 RESID 36 (L): H 8.473 8.473 8.417 0.056 RESID 37 (E): N 120.512 120.512 119.585 0.927 RESID 37 (E): HA 4.244 4.244 3.934 0.310 RESID 37 (E): C 177.984 177.984 178.094 -0.110 RESID 37 (E): CA 58.018 58.018 59.211 -1.193 RESID 37 (E): CB 28.236 28.236 29.091 -0.855 RESID 37 (E): H 8.526 8.526 7.626 0.900 RESID 38 (A): N 121.256 121.256 120.738 0.518 RESID 38 (A): HA 3.995 3.995 4.145 -0.150 RESID 38 (A): C 180.513 180.513 178.568 1.945 RESID 38 (A): CA 54.968 54.968 54.519 0.449 RESID 38 (A): CB 17.792 17.792 18.260 -0.468 RESID 38 (A): H 7.806 7.806 7.637 0.169 RESID 39 (A): N 120.185 120.185 120.284 -0.099 RESID 39 (A): HA 4.164 4.164 4.231 -0.067 RESID 39 (A): C 180.063 180.063 180.377 -0.314 RESID 39 (A): CA 54.064 54.064 54.108 -0.044 RESID 39 (A): CB 17.883 17.883 18.741 -0.858 RESID 39 (A): H 7.495 7.495 7.673 -0.178 RESID 40 (R): N 124.604 124.604 118.601 6.003 RESID 40 (R): HA 4.658 4.658 4.453 0.205 RESID 40 (R): C 180.610 180.610 179.263 1.347 RESID 40 (R): CA 58.559 58.559 57.913 0.646 RESID 40 (R): CB 30.707 30.707 29.498 1.208 RESID 40 (R): H 8.789 8.789 7.850 0.939 RESID 41 (K): N 117.810 117.810 119.447 -1.637 RESID 41 (K): HA 3.925 3.925 4.237 -0.312 RESID 41 (K): C 178.134 178.134 177.603 0.531 RESID 41 (K): CA 59.409 59.409 58.479 0.930 RESID 41 (K): CB 32.786 32.786 32.329 0.457 RESID 41 (K): H 8.267 8.267 7.837 0.430 RESID 42 (I): N 110.889 110.889 118.278 -7.389 RESID 42 (I): HA 4.581 4.581 4.215 0.366 RESID 42 (I): C 176.527 176.527 176.217 0.310 RESID 42 (I): CA 60.751 60.751 61.370 -0.619 RESID 42 (I): CB 37.739 37.739 38.247 -0.508 RESID 42 (I): H 7.263 7.263 7.959 -0.696 RESID 43 (G): N 108.366 108.366 108.769 -0.403 RESID 43 (G): C 173.880 173.880 174.330 -0.450 RESID 43 (G): CA 45.585 45.585 44.843 0.742 RESID 43 (G): H 7.816 7.816 7.508 0.308 RESID 44 (F): N 125.650 125.650 122.420 3.230 RESID 44 (F): HA 4.510 4.510 4.455 0.055 RESID 44 (F): C 171.183 171.183 174.132 -2.949 RESID 44 (F): CA 59.012 59.012 58.838 0.174 RESID 44 (F): CB 39.986 39.986 40.331 -0.345 RESID 44 (F): H 8.003 8.003 7.755 0.248 RESID 45 (H): N 126.999 126.999 127.148 -0.149 RESID 45 (H): HA 4.728 4.728 4.574 0.154 RESID 45 (H): C 175.134 175.134 173.163 1.971 RESID 45 (H): CA 55.539 55.539 55.312 0.227 RESID 45 (H): CB 34.586 34.586 31.789 2.797 RESID 45 (H): H 7.326 7.326 7.968 -0.642 RESID 46 (V): N 126.425 126.425 121.852 4.573 RESID 46 (V): HA 3.665 3.665 4.111 -0.446 RESID 46 (V): CA 61.647 61.647 60.480 1.167 RESID 46 (V): CB 35.141 35.141 34.557 0.584 RESID 46 (V): H 8.147 8.147 7.287 0.860 RESID 47 (C): N 127.308 127.308 127.519 -0.211 RESID 47 (C): HA 4.470 4.470 4.560 -0.090 RESID 47 (C): C 172.533 172.533 173.983 -1.450 RESID 47 (C): CA 55.259 55.259 58.483 -3.224 RESID 47 (C): CB 44.867 44.867 24.967 19.900 RESID 47 (C): H 8.675 8.675 8.780 -0.105 RESID 48 (A): N 120.376 120.376 130.692 -10.316 RESID 48 (A): HA 4.278 4.278 4.586 -0.308 RESID 48 (A): C 173.936 173.936 175.166 -1.230 RESID 48 (A): CA 51.286 51.286 52.297 -1.011 RESID 48 (A): CB 19.831 19.831 20.677 -0.846 RESID 48 (A): H 6.500 6.500 7.895 -1.395 RESID 49 (A): N 130.715 130.715 125.106 5.609 RESID 49 (A): HA 3.834 3.834 5.053 -1.219 RESID 49 (A): C 176.061 176.061 177.018 -0.957 RESID 49 (A): CA 53.466 53.466 51.410 2.056 RESID 49 (A): CB 18.332 18.332 19.962 -1.629 RESID 49 (A): H 8.424 8.424 8.229 0.195 RESID 50 (G): N 107.085 107.085 109.930 -2.845 RESID 50 (G): C 170.793 170.793 172.395 -1.602 RESID 50 (G): CA 43.792 43.792 44.503 -0.711 RESID 50 (G): H 8.746 8.746 7.815 0.931 RESID 51 (W): N 121.565 121.565 122.923 -1.358 RESID 51 (W): HA 4.960 4.960 4.612 0.348 RESID 51 (W): C 174.095 174.095 176.247 -2.152 RESID 51 (W): CA 58.852 58.852 57.822 1.030 RESID 51 (W): CB 32.034 32.034 29.067 2.967 RESID 51 (W): H 8.596 8.596 7.904 0.692 RESID 52 (M): N 118.713 118.713 124.008 -5.295 RESID 52 (M): HA 4.945 4.945 4.802 0.143 RESID 52 (M): C 174.575 174.575 176.155 -1.580 RESID 52 (M): CA 54.277 54.277 54.273 0.004 RESID 52 (M): CB 39.146 39.146 35.208 3.938 RESID 52 (M): H 9.116 9.116 8.691 0.425 RESID 53 (A): N 120.116 120.116 120.304 -0.188 RESID 53 (A): HA 4.186 4.186 4.203 -0.017 RESID 53 (A): C 178.250 178.250 178.549 -0.299 RESID 53 (A): CA 53.791 53.791 53.537 0.254 RESID 53 (A): CB 19.462 19.462 19.328 0.134 RESID 53 (A): H 8.517 8.517 8.424 0.093 RESID 54 (K): N 112.641 112.641 119.088 -6.447 RESID 54 (K): HA 3.857 3.857 3.913 -0.056 RESID 54 (K): C 175.913 175.913 176.946 -1.033 RESID 54 (K): CA 57.608 57.608 56.903 0.705 RESID 54 (K): CB 29.796 29.796 30.571 -0.775 RESID 54 (K): H 8.866 8.866 9.158 -0.292 RESID 55 (G): N 104.227 104.227 103.479 0.748 RESID 55 (G): C 173.820 173.820 174.810 -0.990 RESID 55 (G): CA 45.933 45.933 45.764 0.169 RESID 55 (G): H 8.239 8.239 8.585 -0.346 RESID 56 (R): N 122.045 122.045 119.952 2.093 RESID 56 (R): HA 4.771 4.771 4.406 0.365 RESID 56 (R): C 173.828 173.828 174.656 -0.828 RESID 56 (R): CA 55.010 55.010 56.946 -1.936 RESID 56 (R): CB 31.939 31.939 32.132 -0.193 RESID 56 (R): H 6.825 6.825 7.771 -0.946 RESID 57 (V): N 122.581 122.581 121.093 1.488 RESID 57 (V): HA 4.632 4.632 5.029 -0.397 RESID 57 (V): C 173.775 173.775 174.148 -0.373 RESID 57 (V): CA 59.946 59.946 59.766 0.180 RESID 57 (V): CB 35.191 35.191 35.650 -0.459 RESID 57 (V): H 7.084 7.084 8.235 -1.151 RESID 58 (G): N 112.994 112.994 113.848 -0.854 RESID 58 (G): C 171.431 171.431 171.574 -0.143 RESID 58 (G): CA 46.285 46.285 44.708 1.577 RESID 58 (G): H 8.112 8.112 7.842 0.270 RESID 59 (Y): N 111.540 111.540 115.478 -3.938 RESID 59 (Y): HA 4.337 4.337 5.117 -0.780 RESID 59 (Y): CA 55.972 55.972 53.637 2.335 RESID 59 (Y): CB 34.363 34.363 39.680 -5.317 RESID 59 (Y): H 7.796 7.796 7.840 -0.044 RESID 60 (P): HA 4.497 4.497 4.656 -0.159 RESID 60 (P): CA 62.231 62.231 63.208 -0.977 RESID 60 (P): CB 33.314 33.314 31.763 1.551 RESID 61 (I): HA 4.444 4.444 4.425 0.019 RESID 61 (I): CA 56.601 56.601 60.338 -3.737 RESID 61 (I): CB 38.417 38.417 38.656 -0.239 RESID 62 (V): HA 3.935 3.935 3.852 0.083 RESID 62 (V): CA 64.377 64.377 65.124 -0.747 RESID 62 (V): CB 34.087 34.087 31.710 2.377 RESID 62 (V): H 11.229 11.229 8.796 2.433 RESID 63 (K): N 122.578 122.578 115.629 6.949 RESID 63 (K): HA 4.753 4.753 4.738 0.015 RESID 63 (K): CA 52.473 52.473 52.464 0.009 RESID 63 (K): CB 32.983 32.983 33.016 -0.033 RESID 63 (K): H 7.501 7.501 7.614 -0.113 RESID 64 (P): HA 4.362 4.362 4.372 -0.010 RESID 64 (P): CA 63.124 63.124 62.985 0.139 RESID 64 (P): CB 32.121 32.121 32.187 -0.066 RESID 65 (G): CA 45.512 45.512 43.685 1.827 RESID 65 (G): H 8.377 8.377 8.176 0.201 RESID 66 (P): HA 4.010 4.010 4.352 -0.342 RESID 66 (P): C 177.072 177.072 176.961 0.111 RESID 66 (P): CA 64.765 64.765 64.088 0.677 RESID 66 (P): CB 32.121 32.121 32.435 -0.315 RESID 67 (N): N 114.419 114.419 117.250 -2.831 RESID 67 (N): HA 4.995 4.995 4.575 0.420 RESID 67 (N): C 173.872 173.872 175.222 -1.350 RESID 67 (N): CA 52.349 52.349 53.355 -1.006 RESID 67 (N): CB 38.955 38.955 38.501 0.454 RESID 67 (N): H 8.330 8.330 8.391 -0.061 RESID 68 (C): N 118.995 118.995 118.013 0.982 RESID 68 (C): HA 5.034 5.034 4.511 0.523 RESID 68 (C): CA 54.247 54.247 57.287 -3.040 RESID 68 (C): CB 44.260 44.260 28.232 16.028 RESID 68 (C): H 7.327 7.327 7.667 -0.340 RESID 70 (F): HA 4.305 4.305 4.469 -0.164 RESID 70 (F): CA 58.889 58.889 59.584 -0.695 RESID 70 (F): CB 36.557 36.557 39.595 -3.038 RESID 71 (G): N 105.368 105.368 111.450 -6.082 RESID 71 (G): CA 46.043 46.043 45.084 0.959 RESID 71 (G): H 7.339 7.339 7.775 -0.436 RESID 72 (K): N 120.404 120.404 121.057 -0.653 RESID 72 (K): HA 4.264 4.264 4.182 0.082 RESID 72 (K): C 175.440 175.440 175.762 -0.322 RESID 72 (K): CA 56.413 56.413 58.252 -1.839 RESID 72 (K): CB 33.686 33.686 32.841 0.845 RESID 72 (K): H 6.946 6.946 8.538 -1.592 RESID 73 (T): N 110.334 110.334 105.036 5.298 RESID 73 (T): HA 4.233 4.233 4.999 -0.766 RESID 73 (T): C 173.774 173.774 174.562 -0.788 RESID 73 (T): CA 60.879 60.879 59.636 1.243 RESID 73 (T): CB 70.841 70.841 72.205 -1.364 RESID 73 (T): H 7.911 7.911 7.466 0.445 RESID 74 (G): N 109.589 109.589 107.722 1.867 RESID 74 (G): C 172.715 172.715 174.311 -1.596 RESID 74 (G): CA 43.404 43.404 43.848 -0.444 RESID 74 (G): H 7.904 7.904 8.000 -0.096 RESID 75 (I): N 120.787 120.787 114.963 5.824 RESID 75 (I): HA 4.221 4.221 3.546 0.675 RESID 75 (I): C 176.249 176.249 175.781 0.468 RESID 75 (I): CA 59.422 59.422 62.759 -3.337 RESID 75 (I): CB 36.008 36.008 36.837 -0.829 RESID 75 (I): H 8.265 8.265 7.577 0.688 RESID 76 (I): N 134.542 134.542 120.050 14.492 RESID 76 (I): HA 3.587 3.587 3.657 -0.070 RESID 76 (I): C 173.769 173.769 174.217 -0.448 RESID 76 (I): CA 59.599 59.599 61.247 -1.648 RESID 76 (I): CB 33.139 33.139 35.020 -1.881 RESID 76 (I): H 8.660 8.660 7.405 1.255 RESID 77 (D): N 126.213 126.213 122.392 3.821 RESID 77 (D): HA 4.790 4.790 4.597 0.193 RESID 77 (D): C 176.390 176.390 175.388 1.002 RESID 77 (D): CA 52.927 52.927 52.991 -0.064 RESID 77 (D): CB 44.224 44.224 41.623 2.601 RESID 77 (D): H 7.925 7.925 7.837 0.088 RESID 78 (Y): N 126.424 126.424 121.772 4.652 RESID 78 (Y): HA 4.780 4.780 4.538 0.242 RESID 78 (Y): C 177.025 177.025 176.802 0.223 RESID 78 (Y): CA 54.257 54.257 57.745 -3.488 RESID 78 (Y): CB 36.513 36.513 39.531 -3.018 RESID 78 (Y): H 9.313 9.313 7.830 1.483 RESID 79 (G): N 110.776 110.776 106.395 4.381 RESID 79 (G): C 172.389 172.389 173.450 -1.061 RESID 79 (G): CA 44.317 44.317 44.864 -0.546 RESID 79 (G): H 8.880 8.880 8.429 0.451 RESID 80 (I): N 117.437 117.437 119.972 -2.535 RESID 80 (I): HA 3.897 3.897 3.682 0.215 RESID 80 (I): C 177.495 177.495 175.191 2.304 RESID 80 (I): CA 61.293 61.293 62.331 -1.038 RESID 80 (I): CB 36.412 36.412 37.067 -0.655 RESID 80 (I): H 8.189 8.189 8.569 -0.380 RESID 81 (R): N 128.585 128.585 126.274 2.311 RESID 81 (R): HA 4.367 4.367 4.528 -0.161 RESID 81 (R): CA 52.745 52.745 54.799 -2.054 RESID 81 (R): CB 27.133 27.133 31.519 -4.386 RESID 81 (R): H 8.367 8.367 8.485 -0.118 RESID 82 (L): HA 4.145 4.145 4.273 -0.128 RESID 82 (L): C 177.546 177.546 177.639 -0.093 RESID 82 (L): CA 56.857 56.857 55.497 1.360 RESID 82 (L): CB 42.266 42.266 41.398 0.868 RESID 82 (L): H 8.226 8.226 8.534 -0.308 RESID 83 (N): N 115.779 115.779 118.463 -2.684 RESID 83 (N): HA 4.913 4.913 4.715 0.198 RESID 83 (N): C 175.764 175.764 176.458 -0.694 RESID 83 (N): CA 51.627 51.627 52.648 -1.021 RESID 83 (N): CB 37.505 37.505 38.044 -0.539 RESID 83 (N): H 8.628 8.628 8.521 0.107 RESID 84 (R): N 121.554 121.554 118.069 3.485 RESID 84 (R): HA 4.637 4.637 3.543 1.093 RESID 84 (R): C 177.197 177.197 176.729 0.468 RESID 84 (R): CA 56.695 56.695 57.867 -1.171 RESID 84 (R): CB 29.361 29.361 29.160 0.201 RESID 84 (R): H 8.593 8.593 7.518 1.075 RESID 85 (S): N 116.623 116.623 112.638 3.985 RESID 85 (S): HA 4.628 4.628 4.427 0.201 RESID 85 (S): C 174.403 174.403 175.221 -0.818 RESID 85 (S): CA 58.827 58.827 60.380 -1.553 RESID 85 (S): CB 62.996 62.996 63.690 -0.694 RESID 85 (S): H 8.567 8.567 7.915 0.652 RESID 86 (E): N 121.171 121.171 121.759 -0.588 RESID 86 (E): HA 3.864 3.864 4.455 -0.591 RESID 86 (E): C 174.422 174.422 176.299 -1.877 RESID 86 (E): CA 57.520 57.520 56.343 1.177 RESID 86 (E): CB 31.292 31.292 30.871 0.421 RESID 86 (E): H 7.219 7.219 8.188 -0.969 RESID 87 (R): N 118.124 118.124 120.420 -2.296 RESID 87 (R): HA 4.687 4.687 4.613 0.074 RESID 87 (R): C 173.408 173.408 175.742 -2.334 RESID 87 (R): CA 54.387 54.387 55.637 -1.250 RESID 87 (R): CB 31.544 31.544 31.066 0.478 RESID 87 (R): H 7.263 7.263 8.479 -1.216 RESID 88 (W): N 121.383 121.383 122.569 -1.186 RESID 88 (W): HA 4.899 4.899 4.901 -0.002 RESID 88 (W): CA 54.508 54.508 56.967 -2.458 RESID 88 (W): CB 33.610 33.610 32.409 1.201 RESID 88 (W): H 8.811 8.811 8.854 -0.043 RESID 89 (D): N 119.285 119.285 118.811 0.474 RESID 89 (D): HA 5.602 5.602 4.763 0.839 RESID 89 (D): C 173.648 173.648 175.403 -1.755 RESID 89 (D): CA 54.558 54.558 53.730 0.828 RESID 89 (D): CB 40.438 40.438 41.887 -1.449 RESID 89 (D): H 8.552 8.552 8.323 0.229 RESID 90 (A): N 121.014 121.014 119.086 1.928 RESID 90 (A): HA 5.095 5.095 4.636 0.459 RESID 90 (A): C 175.076 175.076 174.593 0.483 RESID 90 (A): CA 52.089 52.089 51.908 0.181 RESID 90 (A): CB 23.118 23.118 21.544 1.573 RESID 90 (A): H 8.449 8.449 8.098 0.351 RESID 91 (Y): N 118.243 118.243 116.961 1.282 RESID 91 (Y): HA 5.072 5.072 4.942 0.130 RESID 91 (Y): C 174.671 174.671 174.865 -0.194 RESID 91 (Y): CA 58.787 58.787 57.604 1.183 RESID 91 (Y): CB 40.686 40.686 42.178 -1.492 RESID 91 (Y): H 8.421 8.421 8.578 -0.157 RESID 92 (C): N 119.931 119.931 119.483 0.448 RESID 92 (C): HA 5.263 5.263 5.104 0.159 RESID 92 (C): C 172.698 172.698 172.792 -0.094 RESID 92 (C): CA 50.601 50.601 57.063 -6.462 RESID 92 (C): CB 37.818 37.818 30.892 6.926 RESID 92 (C): H 8.459 8.459 8.827 -0.368 RESID 93 (Y): N 120.805 120.805 119.979 0.826 RESID 93 (Y): HA 4.903 4.903 4.726 0.177 RESID 93 (Y): C 173.902 173.902 172.850 1.052 RESID 93 (Y): CA 57.096 57.096 58.610 -1.514 RESID 93 (Y): CB 41.665 41.665 42.522 -0.857 RESID 93 (Y): H 9.410 9.410 8.216 1.194 RESID 94 (N): N 124.511 124.511 122.158 2.353 RESID 94 (N): HA 4.774 4.774 5.491 -0.717 RESID 94 (N): CA 49.599 49.599 51.771 -2.172 RESID 94 (N): CB 41.642 41.642 40.890 0.752 RESID 94 (N): H 7.832 7.832 8.191 -0.359 RESID 95 (P): HA 4.141 4.141 4.478 -0.337 RESID 95 (P): C 176.345 176.345 176.474 -0.129 RESID 95 (P): CA 63.800 63.800 63.466 0.334 RESID 95 (P): CB 32.046 32.046 31.940 0.106 RESID 96 (H): N 116.009 116.009 119.095 -3.086 RESID 96 (H): HA 4.623 4.623 4.220 0.403 RESID 96 (H): C 173.999 173.999 175.771 -1.772 RESID 96 (H): CA 55.046 55.046 58.718 -3.672 RESID 96 (H): CB 28.821 28.821 29.652 -0.831 RESID 96 (H): H 8.354 8.354 8.147 0.207 RESID 97 (A): N 123.775 123.775 121.735 2.040 RESID 97 (A): HA 4.269 4.269 4.139 0.130 RESID 97 (A): C 176.350 176.350 176.765 -0.415 RESID 97 (A): CA 51.796 51.796 53.550 -1.754 RESID 97 (A): CB 19.648 19.648 19.422 0.226 RESID 97 (A): H 7.387 7.387 8.281 -0.894 N HA C CA CB H RESID 3 (Y): -5.289 0.123 -1.011 -0.603 -1.426 -0.086 RESID 4 (H): -2.335 0.150 -1.055 -1.741 0.694 1.462 RESID 5 (R): 3.050 0.015 -0.922 -2.387 0.676 0.305 RESID 6 (E): 0.061 0.066 2.066 -1.817 1.313 -0.163 RESID 7 (A): 1.032 0.035 -0.561 -0.759 0.939 0.208 RESID 8 (R): -0.182 -0.114 0.830 0.416 -0.974 0.125 RESID 9 (S): -5.761 -0.389 0.464 0.929 -0.891 -0.580 RESID 10 (G): 0.933 ----- -1.446 -1.324 ----- 0.043 RESID 11 (K): 3.911 -0.158 1.369 0.829 0.960 -0.016 RESID 12 (Y): 3.916 -0.670 -1.531 -3.297 -5.888 1.872 RESID 13 (K): -5.995 0.090 2.431 -0.834 1.815 0.428 RESID 14 (L): 2.218 0.192 3.045 0.646 -1.543 1.786 RESID 15 (T): -4.824 0.678 -0.933 1.056 -0.087 0.810 RESID 16 (Y): -1.417 -1.848 -0.967 -0.505 -0.009 -1.530 RESID 17 (A): -3.379 -0.436 1.852 -0.069 0.194 1.109 RESID 18 (E): -1.286 -0.136 -0.219 -0.475 1.239 -0.193 RESID 19 (A): 2.358 -0.200 -2.292 -0.376 1.552 0.327 RESID 20 (K): 0.711 -0.722 0.721 1.287 0.546 -0.113 RESID 21 (A): -3.329 -0.169 1.099 0.340 -0.804 0.088 RESID 22 (V): 8.226 0.045 1.165 1.260 -0.777 0.425 RESID 23 (C): -1.236 -0.250 4.388 -3.519 4.942 -0.162 RESID 24 (E): 0.445 0.211 2.480 -0.426 -0.382 -0.741 RESID 25 (F): 5.450 0.047 1.296 -0.133 -0.276 0.502 RESID 26 (E): -3.905 -0.141 -1.614 0.018 0.453 -1.037 RESID 27 (G): -1.373 ----- -0.751 0.198 ----- -0.169 RESID 28 (G): 0.886 ----- -1.266 -0.253 ----- -0.390 RESID 29 (H): -1.201 0.151 0.660 -0.541 1.022 0.007 RESID 30 (L): 0.105 0.605 0.791 1.330 0.252 0.847 RESID 31 (A): 1.298 0.310 -0.627 -0.414 0.912 1.106 RESID 32 (T): -7.325 0.247 -0.379 -1.954 0.724 0.546 RESID 33 (Y): -3.843 -0.299 -1.121 1.001 0.977 -0.306 RESID 34 (K): -2.084 0.323 1.282 0.905 1.697 1.393 RESID 35 (Q): 0.300 -0.218 0.870 0.273 -1.343 -0.347 RESID 36 (L): 2.088 -0.024 -0.142 0.879 0.238 0.056 RESID 37 (E): 0.927 0.310 -0.110 -1.193 -0.855 0.900 RESID 38 (A): 0.518 -0.150 1.945 0.449 -0.468 0.169 RESID 39 (A): -0.099 -0.067 -0.314 -0.044 -0.858 -0.178 RESID 40 (R): 6.003 0.205 1.347 0.646 1.208 0.939 RESID 41 (K): -1.637 -0.312 0.531 0.930 0.457 0.430 RESID 42 (I): -7.389 0.366 0.310 -0.619 -0.508 -0.696 RESID 43 (G): -0.403 ----- -0.450 0.742 ----- 0.308 RESID 44 (F): 3.230 0.055 -2.949 0.174 -0.345 0.248 RESID 45 (H): -0.149 0.154 1.971 0.227 2.797 -0.642 RESID 46 (V): 4.573 -0.446 ----- 1.167 0.584 0.860 RESID 47 (C): -0.211 -0.090 -1.450 -3.224 19.900 -0.105 RESID 48 (A): -10.316 -0.308 -1.230 -1.011 -0.846 -1.395 RESID 49 (A): 5.609 -1.219 -0.957 2.056 -1.629 0.195 RESID 50 (G): -2.845 ----- -1.602 -0.711 ----- 0.931 RESID 51 (W): -1.358 0.348 -2.152 1.030 2.967 0.692 RESID 52 (M): -5.295 0.143 -1.580 0.004 3.938 0.425 RESID 53 (A): -0.188 -0.017 -0.299 0.254 0.134 0.093 RESID 54 (K): -6.447 -0.056 -1.033 0.705 -0.775 -0.292 RESID 55 (G): 0.748 ----- -0.990 0.169 ----- -0.346 RESID 56 (R): 2.093 0.365 -0.828 -1.936 -0.193 -0.946 RESID 57 (V): 1.488 -0.397 -0.373 0.180 -0.459 -1.151 RESID 58 (G): -0.854 ----- -0.143 1.577 ----- 0.270 RESID 59 (Y): -3.938 -0.780 ----- 2.335 -5.317 -0.044 RESID 60 (P): ----- -0.159 ----- -0.977 1.551 ----- RESID 61 (I): ----- 0.019 ----- -3.737 -0.239 ----- RESID 62 (V): ----- 0.083 ----- -0.747 2.377 2.433 RESID 63 (K): 6.949 0.015 ----- 0.009 -0.033 -0.113 RESID 64 (P): ----- -0.010 ----- 0.139 -0.066 ----- RESID 65 (G): ----- ----- ----- 1.827 ----- 0.201 RESID 66 (P): ----- -0.342 0.111 0.677 -0.315 ----- RESID 67 (N): -2.831 0.420 -1.350 -1.006 0.454 -0.061 RESID 68 (C): 0.982 0.523 ----- -3.040 16.028 -0.340 RESID 70 (F): ----- -0.164 ----- -0.695 -3.038 ----- RESID 71 (G): -6.082 ----- ----- 0.959 ----- -0.436 RESID 72 (K): -0.653 0.082 -0.322 -1.839 0.845 -1.592 RESID 73 (T): 5.298 -0.766 -0.788 1.243 -1.364 0.445 RESID 74 (G): 1.867 ----- -1.596 -0.444 ----- -0.096 RESID 75 (I): 5.824 0.675 0.468 -3.337 -0.829 0.688 RESID 76 (I): 14.492 -0.070 -0.448 -1.648 -1.881 1.255 RESID 77 (D): 3.821 0.193 1.002 -0.064 2.601 0.088 RESID 78 (Y): 4.652 0.242 0.223 -3.488 -3.018 1.483 RESID 79 (G): 4.381 ----- -1.061 -0.546 ----- 0.451 RESID 80 (I): -2.535 0.215 2.304 -1.038 -0.655 -0.380 RESID 81 (R): 2.311 -0.161 ----- -2.054 -4.386 -0.118 RESID 82 (L): ----- -0.128 -0.093 1.360 0.868 -0.308 RESID 83 (N): -2.684 0.198 -0.694 -1.021 -0.539 0.107 RESID 84 (R): 3.485 1.093 0.468 -1.171 0.201 1.075 RESID 85 (S): 3.985 0.201 -0.818 -1.553 -0.694 0.652 RESID 86 (E): -0.588 -0.591 -1.877 1.177 0.421 -0.969 RESID 87 (R): -2.296 0.074 -2.334 -1.250 0.478 -1.216 RESID 88 (W): -1.186 -0.002 ----- -2.458 1.201 -0.043 RESID 89 (D): 0.474 0.839 -1.755 0.828 -1.449 0.229 RESID 90 (A): 1.928 0.459 0.483 0.181 1.573 0.351 RESID 91 (Y): 1.282 0.130 -0.194 1.183 -1.492 -0.157 RESID 92 (C): 0.448 0.159 -0.094 -6.462 6.926 -0.368 RESID 93 (Y): 0.826 0.177 1.052 -1.514 -0.857 1.194 RESID 94 (N): 2.353 -0.717 ----- -2.172 0.752 -0.359 RESID 95 (P): ----- -0.337 -0.129 0.334 0.106 ----- RESID 96 (H): -3.086 0.403 -1.772 -3.672 -0.831 0.207 RESID 97 (A): 2.040 0.130 -0.415 -1.754 0.226 -0.894 DATA CS_STAT_INFO N RMS: 3.857 ppm Count: 86 Average Difference: -0.163 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 106 Average Difference: 0.018 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 81 Average Difference: 0.132 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 95 Average Difference: 0.481 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 3.327 ppm Count: 84 Average Difference: -0.504 +/- 3.309 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 89 Average Difference: -0.143 +/- 0.755 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 123.390 -0.648 RESID 2 (V): HA 5.257 5.257 4.513 0.744 RESID 2 (V): C 174.533 174.533 175.955 -1.422 RESID 2 (V): CA 60.536 60.536 62.916 -2.380 RESID 2 (V): CB 33.278 33.278 31.894 1.384 RESID 2 (V): H 8.486 8.486 8.236 0.250 RESID 3 (Y): N 120.172 120.172 125.618 -5.446 RESID 3 (Y): HA 4.964 4.964 5.074 -0.110 RESID 3 (Y): C 173.399 173.399 173.925 -0.526 RESID 3 (Y): CA 56.073 56.073 56.078 -0.005 RESID 3 (Y): CB 40.278 40.278 40.072 0.206 RESID 3 (Y): H 8.715 8.715 8.642 0.073 RESID 4 (H): N 121.237 121.237 120.687 0.550 RESID 4 (H): HA 4.929 4.929 4.956 -0.027 RESID 4 (H): C 172.844 172.844 175.083 -2.239 RESID 4 (H): CA 54.154 54.154 56.575 -2.421 RESID 4 (H): CB 30.961 30.961 30.742 0.219 RESID 4 (H): H 9.414 9.414 8.884 0.530 RESID 5 (R): N 128.770 128.770 123.318 5.452 RESID 5 (R): HA 4.619 4.619 4.466 0.153 RESID 5 (R): C 172.967 172.967 173.947 -0.980 RESID 5 (R): CA 53.177 53.177 54.225 -1.048 RESID 5 (R): CB 33.832 33.832 32.733 1.099 RESID 5 (R): H 8.805 8.805 7.840 0.965 RESID 6 (E): N 121.037 121.037 120.781 0.256 RESID 6 (E): HA 4.490 4.490 4.370 0.120 RESID 6 (E): C 176.264 176.264 174.978 1.286 RESID 6 (E): CA 53.336 53.336 56.086 -2.750 RESID 6 (E): CB 33.133 33.133 31.650 1.483 RESID 6 (E): H 8.232 8.232 8.545 -0.313 RESID 7 (A): N 123.438 123.438 128.882 -5.444 RESID 7 (A): HA 4.215 4.215 4.648 -0.433 RESID 7 (A): C 178.419 178.419 177.120 1.299 RESID 7 (A): CA 52.182 52.182 51.155 1.027 RESID 7 (A): CB 20.128 20.128 20.285 -0.157 RESID 7 (A): H 8.756 8.756 8.636 0.120 RESID 8 (R): N 122.559 122.559 119.427 3.132 RESID 8 (R): HA 3.998 3.998 4.109 -0.111 RESID 8 (R): C 177.448 177.448 177.897 -0.449 RESID 8 (R): CA 58.660 58.660 58.259 0.401 RESID 8 (R): CB 29.406 29.406 30.224 -0.817 RESID 8 (R): H 8.945 8.945 8.713 0.232 RESID 9 (S): N 107.309 107.309 114.745 -7.436 RESID 9 (S): HA 4.261 4.261 4.298 -0.037 RESID 9 (S): C 174.411 174.411 174.682 -0.271 RESID 9 (S): CA 58.081 58.081 59.097 -1.016 RESID 9 (S): CB 62.972 62.972 63.674 -0.702 RESID 9 (S): H 7.445 7.445 8.072 -0.627 RESID 10 (G): N 109.574 109.574 107.040 2.534 RESID 10 (G): C 171.580 171.580 173.953 -2.373 RESID 10 (G): CA 44.036 44.036 44.313 -0.277 RESID 10 (G): H 7.379 7.379 7.496 -0.117 RESID 11 (K): N 121.683 121.683 120.357 1.326 RESID 11 (K): HA 3.993 3.993 4.176 -0.183 RESID 11 (K): C 175.995 175.995 178.006 -2.011 RESID 11 (K): CA 57.374 57.374 57.535 -0.161 RESID 11 (K): CB 34.009 34.009 32.704 1.305 RESID 11 (K): H 8.040 8.040 8.247 -0.207 RESID 12 (Y): N 122.956 122.956 117.235 5.721 RESID 12 (Y): HA 3.990 3.990 4.579 -0.589 RESID 12 (Y): C 173.905 173.905 175.391 -1.486 RESID 12 (Y): CA 54.397 54.397 57.941 -3.544 RESID 12 (Y): CB 32.105 32.105 36.279 -4.174 RESID 12 (Y): H 9.830 9.830 8.078 1.752 RESID 13 (K): N 114.683 114.683 120.388 -5.705 RESID 13 (K): HA 4.577 4.577 4.461 0.116 RESID 13 (K): C 176.999 176.999 174.741 2.258 RESID 13 (K): CA 55.014 55.014 55.726 -0.712 RESID 13 (K): CB 35.021 35.021 33.337 1.684 RESID 13 (K): H 8.445 8.445 8.697 -0.252 RESID 14 (L): N 123.176 123.176 120.445 2.731 RESID 14 (L): HA 5.122 5.122 4.751 0.371 RESID 14 (L): C 178.304 178.304 176.043 2.261 RESID 14 (L): CA 54.800 54.800 53.298 1.502 RESID 14 (L): CB 43.528 43.528 45.277 -1.749 RESID 14 (L): H 9.479 9.479 8.582 0.897 RESID 15 (T): N 116.144 116.144 111.723 4.421 RESID 15 (T): HA 5.485 5.485 4.697 0.788 RESID 15 (T): C 174.697 174.697 175.343 -0.646 RESID 15 (T): CA 61.722 61.722 58.980 2.742 RESID 15 (T): CB 70.914 70.914 71.220 -0.306 RESID 15 (T): H 8.792 8.792 7.956 0.836 RESID 16 (Y): N 120.594 120.594 119.282 1.312 RESID 16 (Y): HA 2.375 2.375 3.167 -0.792 RESID 16 (Y): C 176.133 176.133 176.837 -0.704 RESID 16 (Y): CA 61.408 61.408 61.179 0.229 RESID 16 (Y): CB 36.889 36.889 35.706 1.183 RESID 16 (Y): H 7.402 7.402 7.990 -0.588 RESID 17 (A): N 118.108 118.108 120.548 -2.440 RESID 17 (A): HA 3.509 3.509 3.854 -0.345 RESID 17 (A): C 181.575 181.575 179.558 2.017 RESID 17 (A): CA 54.732 54.732 54.544 0.188 RESID 17 (A): CB 18.124 18.124 17.796 0.328 RESID 17 (A): H 8.545 8.545 6.920 1.625 RESID 18 (E): N 117.696 117.696 116.660 1.036 RESID 18 (E): HA 3.879 3.879 3.972 -0.093 RESID 18 (E): C 178.624 178.624 178.480 0.144 RESID 18 (E): CA 58.432 58.432 58.707 -0.275 RESID 18 (E): CB 30.814 30.814 29.130 1.684 RESID 18 (E): H 7.327 7.327 7.464 -0.137 RESID 19 (A): N 124.629 124.629 122.345 2.284 RESID 19 (A): HA 3.871 3.871 4.081 -0.210 RESID 19 (A): C 177.371 177.371 179.435 -2.064 RESID 19 (A): CA 54.955 54.955 54.970 -0.015 RESID 19 (A): CB 19.893 19.893 18.415 1.478 RESID 19 (A): H 8.744 8.744 7.686 1.058 RESID 20 (K): N 117.842 117.842 117.434 0.408 RESID 20 (K): HA 3.435 3.435 4.185 -0.750 RESID 20 (K): C 178.017 178.017 177.932 0.085 RESID 20 (K): CA 60.086 60.086 58.175 1.911 RESID 20 (K): CB 33.186 33.186 32.118 1.068 RESID 20 (K): H 8.188 8.188 7.692 0.496 RESID 21 (A): N 117.564 117.564 120.542 -2.978 RESID 21 (A): HA 4.040 4.040 4.149 -0.109 RESID 21 (A): C 180.598 180.598 179.482 1.116 RESID 21 (A): CA 54.991 54.991 54.757 0.235 RESID 21 (A): CB 18.071 18.071 18.637 -0.566 RESID 21 (A): H 7.382 7.382 7.223 0.159 RESID 22 (V): N 120.351 120.351 111.626 8.725 RESID 22 (V): HA 3.883 3.883 3.839 0.044 RESID 22 (V): C 177.921 177.921 176.341 1.580 RESID 22 (V): CA 66.242 66.242 64.766 1.476 RESID 22 (V): CB 31.136 31.136 31.838 -0.702 RESID 22 (V): H 8.203 8.203 7.389 0.814 RESID 23 (C): N 116.368 116.368 117.545 -1.177 RESID 23 (C): HA 4.352 4.352 4.873 -0.521 RESID 23 (C): C 178.687 178.687 176.021 2.666 RESID 23 (C): CA 55.224 55.224 58.723 -3.499 RESID 23 (C): CB 33.542 33.542 29.692 3.850 RESID 23 (C): H 7.788 7.788 7.573 0.215 RESID 24 (E): N 120.341 120.341 118.573 1.768 RESID 24 (E): HA 4.259 4.259 4.096 0.163 RESID 24 (E): C 180.516 180.516 176.865 3.651 RESID 24 (E): CA 58.412 58.412 59.539 -1.127 RESID 24 (E): CB 28.855 28.855 28.128 0.727 RESID 24 (E): H 8.196 8.196 9.066 -0.870 RESID 25 (F): N 124.937 124.937 120.425 4.512 RESID 25 (F): HA 4.267 4.267 4.288 -0.021 RESID 25 (F): C 177.593 177.593 176.436 1.157 RESID 25 (F): CA 60.845 60.845 60.724 0.121 RESID 25 (F): CB 39.035 39.035 39.691 -0.655 RESID 25 (F): H 8.946 8.946 8.280 0.666 RESID 26 (E): N 114.486 114.486 116.933 -2.447 RESID 26 (E): HA 4.090 4.090 4.422 -0.332 RESID 26 (E): C 175.712 175.712 177.496 -1.784 RESID 26 (E): CA 56.249 56.249 55.934 0.315 RESID 26 (E): CB 29.418 29.418 29.579 -0.161 RESID 26 (E): H 7.359 7.359 8.679 -1.320 RESID 27 (G): N 106.503 106.503 107.989 -1.486 RESID 27 (G): C 174.107 174.107 174.842 -0.735 RESID 27 (G): CA 45.426 45.426 45.603 -0.177 RESID 27 (G): H 7.695 7.695 7.554 0.141 RESID 28 (G): N 109.515 109.515 108.981 0.534 RESID 28 (G): C 172.079 172.079 172.997 -0.918 RESID 28 (G): CA 43.788 43.788 43.760 0.028 RESID 28 (G): H 7.745 7.745 8.174 -0.429 RESID 29 (H): N 116.220 116.220 113.043 3.177 RESID 29 (H): HA 4.865 4.865 5.292 -0.427 RESID 29 (H): C 174.118 174.118 174.758 -0.640 RESID 29 (H): CA 54.169 54.169 54.723 -0.554 RESID 29 (H): CB 33.436 33.436 32.281 1.155 RESID 29 (H): H 8.412 8.412 7.825 0.587 RESID 30 (L): N 124.046 124.046 121.729 2.317 RESID 30 (L): HA 4.912 4.912 4.551 0.361 RESID 30 (L): C 178.158 178.158 177.080 1.078 RESID 30 (L): CA 56.817 56.817 55.089 1.728 RESID 30 (L): CB 42.534 42.534 42.778 -0.244 RESID 30 (L): H 9.399 9.399 8.716 0.683 RESID 31 (A): N 126.730 126.730 124.731 1.999 RESID 31 (A): HA 4.403 4.403 4.083 0.320 RESID 31 (A): C 176.879 176.879 176.819 0.060 RESID 31 (A): CA 52.006 52.006 52.622 -0.616 RESID 31 (A): CB 19.593 19.593 19.347 0.246 RESID 31 (A): H 9.331 9.331 8.285 1.046 RESID 32 (T): N 111.206 111.206 116.492 -5.286 RESID 32 (T): HA 4.528 4.528 4.621 -0.093 RESID 32 (T): C 174.899 174.899 174.625 0.274 RESID 32 (T): CA 59.818 59.818 61.255 -1.437 RESID 32 (T): CB 70.949 70.949 72.058 -1.109 RESID 32 (T): H 8.511 8.511 8.201 0.310 RESID 33 (Y): N 121.971 121.971 126.495 -4.524 RESID 33 (Y): HA 3.745 3.745 4.031 -0.286 RESID 33 (Y): C 176.176 176.176 176.993 -0.817 RESID 33 (Y): CA 62.320 62.320 62.380 -0.060 RESID 33 (Y): CB 38.737 38.737 38.696 0.041 RESID 33 (Y): H 8.623 8.623 8.955 -0.332 RESID 34 (K): N 116.509 116.509 119.251 -2.742 RESID 34 (K): HA 3.905 3.905 4.012 -0.107 RESID 34 (K): C 180.207 180.207 178.485 1.722 RESID 34 (K): CA 59.854 59.854 59.446 0.408 RESID 34 (K): CB 32.743 32.743 32.023 0.720 RESID 34 (K): H 8.284 8.284 8.284 0.000 RESID 35 (Q): N 119.270 119.270 117.897 1.373 RESID 35 (Q): HA 3.822 3.822 3.944 -0.122 RESID 35 (Q): C 179.050 179.050 178.391 0.659 RESID 35 (Q): CA 58.402 58.402 58.699 -0.297 RESID 35 (Q): CB 26.715 26.715 28.421 -1.706 RESID 35 (Q): H 7.747 7.747 8.162 -0.415 RESID 36 (L): N 122.992 122.992 119.814 3.178 RESID 36 (L): HA 3.891 3.891 3.701 0.190 RESID 36 (L): C 177.812 177.812 178.707 -0.895 RESID 36 (L): CA 58.166 58.166 57.819 0.347 RESID 36 (L): CB 41.981 41.981 41.694 0.287 RESID 36 (L): H 8.473 8.473 8.637 -0.164 RESID 37 (E): N 120.512 120.512 118.951 1.561 RESID 37 (E): HA 4.244 4.244 3.852 0.392 RESID 37 (E): C 177.984 177.984 178.267 -0.283 RESID 37 (E): CA 58.018 58.018 58.856 -0.838 RESID 37 (E): CB 28.236 28.236 28.921 -0.685 RESID 37 (E): H 8.526 8.526 7.419 1.107 RESID 38 (A): N 121.256 121.256 120.962 0.294 RESID 38 (A): HA 3.995 3.995 4.192 -0.197 RESID 38 (A): C 180.513 180.513 178.585 1.928 RESID 38 (A): CA 54.968 54.968 54.369 0.599 RESID 38 (A): CB 17.792 17.792 18.377 -0.584 RESID 38 (A): H 7.806 7.806 7.260 0.546 RESID 39 (A): N 120.185 120.185 119.729 0.456 RESID 39 (A): HA 4.164 4.164 4.304 -0.140 RESID 39 (A): C 180.063 180.063 179.638 0.425 RESID 39 (A): CA 54.064 54.064 53.397 0.667 RESID 39 (A): CB 17.883 17.883 18.806 -0.923 RESID 39 (A): H 7.495 7.495 7.685 -0.190 RESID 40 (R): N 124.604 124.604 120.904 3.700 RESID 40 (R): HA 4.658 4.658 4.186 0.472 RESID 40 (R): C 180.610 180.610 178.055 2.555 RESID 40 (R): CA 58.559 58.559 58.489 0.070 RESID 40 (R): CB 30.707 30.707 29.857 0.850 RESID 40 (R): H 8.789 8.789 8.093 0.696 RESID 41 (K): N 117.810 117.810 118.911 -1.101 RESID 41 (K): HA 3.925 3.925 4.164 -0.239 RESID 41 (K): C 178.134 178.134 177.374 0.760 RESID 41 (K): CA 59.409 59.409 58.555 0.854 RESID 41 (K): CB 32.786 32.786 31.710 1.076 RESID 41 (K): H 8.267 8.267 7.575 0.692 RESID 42 (I): N 110.889 110.889 118.227 -7.338 RESID 42 (I): HA 4.581 4.581 4.331 0.250 RESID 42 (I): C 176.527 176.527 176.672 -0.145 RESID 42 (I): CA 60.751 60.751 59.553 1.198 RESID 42 (I): CB 37.739 37.739 36.322 1.417 RESID 42 (I): H 7.263 7.263 7.548 -0.285 RESID 43 (G): N 108.366 108.366 109.085 -0.719 RESID 43 (G): C 173.880 173.880 174.488 -0.608 RESID 43 (G): CA 45.585 45.585 45.682 -0.097 RESID 43 (G): H 7.816 7.816 8.037 -0.221 RESID 44 (F): N 125.650 125.650 121.019 4.631 RESID 44 (F): HA 4.510 4.510 4.236 0.274 RESID 44 (F): C 171.183 171.183 175.093 -3.910 RESID 44 (F): CA 59.012 59.012 59.130 -0.118 RESID 44 (F): CB 39.986 39.986 38.806 1.180 RESID 44 (F): H 8.003 8.003 7.537 0.466 RESID 45 (H): N 126.999 126.999 125.460 1.539 RESID 45 (H): HA 4.728 4.728 4.767 -0.039 RESID 45 (H): C 175.134 175.134 173.767 1.367 RESID 45 (H): CA 55.539 55.539 55.667 -0.128 RESID 45 (H): CB 34.586 34.586 30.778 3.808 RESID 45 (H): H 7.326 7.326 8.090 -0.764 RESID 46 (V): N 126.425 126.425 124.940 1.485 RESID 46 (V): HA 3.665 3.665 4.012 -0.347 RESID 46 (V): CA 61.647 61.647 61.070 0.577 RESID 46 (V): CB 35.141 35.141 35.877 -0.736 RESID 46 (V): H 8.147 8.147 7.790 0.357 RESID 47 (C): N 127.308 127.308 121.643 5.665 RESID 47 (C): HA 4.470 4.470 4.934 -0.464 RESID 47 (C): C 172.533 172.533 172.784 -0.251 RESID 47 (C): CA 55.259 55.259 59.083 -3.824 RESID 47 (C): CB 44.867 44.867 26.526 18.341 RESID 47 (C): H 8.675 8.675 8.891 -0.216 RESID 48 (A): N 120.376 120.376 122.199 -1.823 RESID 48 (A): HA 4.278 4.278 4.169 0.109 RESID 48 (A): C 173.936 173.936 174.524 -0.588 RESID 48 (A): CA 51.286 51.286 51.690 -0.404 RESID 48 (A): CB 19.831 19.831 21.969 -2.138 RESID 48 (A): H 6.500 6.500 7.693 -1.193 RESID 49 (A): N 130.715 130.715 124.222 6.493 RESID 49 (A): HA 3.834 3.834 4.111 -0.277 RESID 49 (A): C 176.061 176.061 176.773 -0.712 RESID 49 (A): CA 53.466 53.466 51.378 2.088 RESID 49 (A): CB 18.332 18.332 19.213 -0.881 RESID 49 (A): H 8.424 8.424 7.975 0.449 RESID 50 (G): N 107.085 107.085 109.490 -2.405 RESID 50 (G): C 170.793 170.793 172.785 -1.992 RESID 50 (G): CA 43.792 43.792 44.602 -0.810 RESID 50 (G): H 8.746 8.746 7.771 0.975 RESID 51 (W): N 121.565 121.565 123.951 -2.386 RESID 51 (W): HA 4.960 4.960 4.605 0.355 RESID 51 (W): C 174.095 174.095 175.986 -1.891 RESID 51 (W): CA 58.852 58.852 58.752 0.100 RESID 51 (W): CB 32.034 32.034 29.081 2.953 RESID 51 (W): H 8.596 8.596 8.236 0.360 RESID 52 (M): N 118.713 118.713 124.556 -5.843 RESID 52 (M): HA 4.945 4.945 4.727 0.218 RESID 52 (M): C 174.575 174.575 176.367 -1.792 RESID 52 (M): CA 54.277 54.277 54.695 -0.418 RESID 52 (M): CB 39.146 39.146 34.146 5.000 RESID 52 (M): H 9.116 9.116 9.017 0.099 RESID 53 (A): N 120.116 120.116 122.522 -2.406 RESID 53 (A): HA 4.186 4.186 4.172 0.014 RESID 53 (A): C 178.250 178.250 178.501 -0.251 RESID 53 (A): CA 53.791 53.791 54.159 -0.368 RESID 53 (A): CB 19.462 19.462 19.260 0.202 RESID 53 (A): H 8.517 8.517 8.950 -0.433 RESID 54 (K): N 112.641 112.641 119.255 -6.614 RESID 54 (K): HA 3.857 3.857 3.970 -0.113 RESID 54 (K): C 175.913 175.913 176.588 -0.675 RESID 54 (K): CA 57.608 57.608 57.354 0.254 RESID 54 (K): CB 29.796 29.796 31.677 -1.881 RESID 54 (K): H 8.866 8.866 9.056 -0.190 RESID 55 (G): N 104.227 104.227 105.017 -0.790 RESID 55 (G): C 173.820 173.820 174.538 -0.718 RESID 55 (G): CA 45.933 45.933 45.440 0.493 RESID 55 (G): H 8.239 8.239 8.109 0.130 RESID 56 (R): N 122.045 122.045 121.414 0.631 RESID 56 (R): HA 4.771 4.771 4.416 0.355 RESID 56 (R): C 173.828 173.828 174.876 -1.048 RESID 56 (R): CA 55.010 55.010 56.326 -1.316 RESID 56 (R): CB 31.939 31.939 31.574 0.365 RESID 56 (R): H 6.825 6.825 7.868 -1.043 RESID 57 (V): N 122.581 122.581 126.126 -3.545 RESID 57 (V): HA 4.632 4.632 4.752 -0.120 RESID 57 (V): C 173.775 173.775 174.695 -0.920 RESID 57 (V): CA 59.946 59.946 60.785 -0.839 RESID 57 (V): CB 35.191 35.191 31.568 3.623 RESID 57 (V): H 7.084 7.084 7.854 -0.770 RESID 58 (G): N 112.994 112.994 114.914 -1.920 RESID 58 (G): C 171.431 171.431 172.052 -0.621 RESID 58 (G): CA 46.285 46.285 45.399 0.886 RESID 58 (G): H 8.112 8.112 8.049 0.063 RESID 59 (Y): N 111.540 111.540 114.958 -3.418 RESID 59 (Y): HA 4.337 4.337 4.864 -0.527 RESID 59 (Y): CA 55.972 55.972 55.251 0.721 RESID 59 (Y): CB 34.363 34.363 39.370 -5.007 RESID 59 (Y): H 7.796 7.796 7.994 -0.198 RESID 60 (P): HA 4.497 4.497 4.432 0.065 RESID 60 (P): CA 62.231 62.231 62.861 -0.630 RESID 60 (P): CB 33.314 33.314 32.904 0.410 RESID 61 (I): HA 4.444 4.444 4.431 0.013 RESID 61 (I): CA 56.601 56.601 60.502 -3.901 RESID 61 (I): CB 38.417 38.417 38.737 -0.320 RESID 62 (V): HA 3.935 3.935 3.869 0.066 RESID 62 (V): CA 64.377 64.377 65.010 -0.633 RESID 62 (V): CB 34.087 34.087 32.079 2.008 RESID 62 (V): H 11.229 11.229 8.875 2.354 RESID 63 (K): N 122.578 122.578 119.102 3.476 RESID 63 (K): HA 4.753 4.753 4.643 0.110 RESID 63 (K): CA 52.473 52.473 53.989 -1.516 RESID 63 (K): CB 32.983 32.983 33.277 -0.294 RESID 63 (K): H 7.501 7.501 8.168 -0.667 RESID 64 (P): HA 4.362 4.362 4.288 0.074 RESID 64 (P): CA 63.124 63.124 63.207 -0.083 RESID 64 (P): CB 32.121 32.121 32.133 -0.012 RESID 65 (G): CA 45.512 45.512 43.179 2.333 RESID 65 (G): H 8.377 8.377 7.996 0.381 RESID 66 (P): HA 4.010 4.010 4.388 -0.378 RESID 66 (P): C 177.072 177.072 177.958 -0.886 RESID 66 (P): CA 64.765 64.765 64.613 0.152 RESID 66 (P): CB 32.121 32.121 32.301 -0.180 RESID 67 (N): N 114.419 114.419 118.392 -3.973 RESID 67 (N): HA 4.995 4.995 4.625 0.370 RESID 67 (N): C 173.872 173.872 175.055 -1.183 RESID 67 (N): CA 52.349 52.349 54.285 -1.936 RESID 67 (N): CB 38.955 38.955 39.061 -0.106 RESID 67 (N): H 8.330 8.330 8.623 -0.293 RESID 68 (C): N 118.995 118.995 114.153 4.842 RESID 68 (C): HA 5.034 5.034 4.817 0.217 RESID 68 (C): CA 54.247 54.247 57.447 -3.200 RESID 68 (C): CB 44.260 44.260 28.104 16.156 RESID 68 (C): H 7.327 7.327 8.006 -0.679 RESID 70 (F): HA 4.305 4.305 3.957 0.348 RESID 70 (F): CA 58.889 58.889 60.324 -1.435 RESID 70 (F): CB 36.557 36.557 38.292 -1.735 RESID 71 (G): N 105.368 105.368 105.349 0.019 RESID 71 (G): CA 46.043 46.043 44.801 1.242 RESID 71 (G): H 7.339 7.339 8.344 -1.005 RESID 72 (K): N 120.404 120.404 117.551 2.853 RESID 72 (K): HA 4.264 4.264 4.121 0.143 RESID 72 (K): C 175.440 175.440 174.931 0.509 RESID 72 (K): CA 56.413 56.413 57.325 -0.913 RESID 72 (K): CB 33.686 33.686 32.577 1.109 RESID 72 (K): H 6.946 6.946 8.098 -1.152 RESID 73 (T): N 110.334 110.334 113.560 -3.226 RESID 73 (T): HA 4.233 4.233 4.733 -0.500 RESID 73 (T): C 173.774 173.774 173.983 -0.209 RESID 73 (T): CA 60.879 60.879 60.703 0.176 RESID 73 (T): CB 70.841 70.841 71.142 -0.301 RESID 73 (T): H 7.911 7.911 8.168 -0.257 RESID 74 (G): N 109.589 109.589 111.462 -1.873 RESID 74 (G): C 172.715 172.715 172.775 -0.060 RESID 74 (G): CA 43.404 43.404 44.582 -1.178 RESID 74 (G): H 7.904 7.904 8.038 -0.134 RESID 75 (I): N 120.787 120.787 121.995 -1.208 RESID 75 (I): HA 4.221 4.221 4.135 0.086 RESID 75 (I): C 176.249 176.249 175.768 0.481 RESID 75 (I): CA 59.422 59.422 61.314 -1.892 RESID 75 (I): CB 36.008 36.008 38.432 -2.424 RESID 75 (I): H 8.265 8.265 8.243 0.022 RESID 76 (I): N 134.542 134.542 128.559 5.983 RESID 76 (I): HA 3.587 3.587 4.057 -0.470 RESID 76 (I): C 173.769 173.769 174.298 -0.529 RESID 76 (I): CA 59.599 59.599 60.131 -0.532 RESID 76 (I): CB 33.139 33.139 38.114 -4.975 RESID 76 (I): H 8.660 8.660 8.389 0.271 RESID 77 (D): N 126.213 126.213 123.416 2.797 RESID 77 (D): HA 4.790 4.790 4.594 0.196 RESID 77 (D): C 176.390 176.390 175.591 0.799 RESID 77 (D): CA 52.927 52.927 53.300 -0.373 RESID 77 (D): CB 44.224 44.224 42.020 2.204 RESID 77 (D): H 7.925 7.925 7.880 0.045 RESID 78 (Y): N 126.424 126.424 123.016 3.408 RESID 78 (Y): HA 4.780 4.780 4.479 0.301 RESID 78 (Y): C 177.025 177.025 176.127 0.898 RESID 78 (Y): CA 54.257 54.257 57.299 -3.042 RESID 78 (Y): CB 36.513 36.513 38.386 -1.873 RESID 78 (Y): H 9.313 9.313 7.894 1.419 RESID 79 (G): N 110.776 110.776 111.984 -1.208 RESID 79 (G): C 172.389 172.389 174.244 -1.855 RESID 79 (G): CA 44.317 44.317 45.624 -1.307 RESID 79 (G): H 8.880 8.880 8.506 0.374 RESID 80 (I): N 117.437 117.437 120.370 -2.933 RESID 80 (I): HA 3.897 3.897 3.708 0.189 RESID 80 (I): C 177.495 177.495 175.341 2.154 RESID 80 (I): CA 61.293 61.293 62.058 -0.765 RESID 80 (I): CB 36.412 36.412 37.247 -0.835 RESID 80 (I): H 8.189 8.189 7.736 0.453 RESID 81 (R): N 128.585 128.585 124.775 3.810 RESID 81 (R): HA 4.367 4.367 4.184 0.183 RESID 81 (R): CA 52.745 52.745 55.788 -3.043 RESID 81 (R): CB 27.133 27.133 30.881 -3.748 RESID 81 (R): H 8.367 8.367 8.237 0.130 RESID 82 (L): HA 4.145 4.145 4.195 -0.050 RESID 82 (L): C 177.546 177.546 177.849 -0.303 RESID 82 (L): CA 56.857 56.857 56.831 0.026 RESID 82 (L): CB 42.266 42.266 41.738 0.528 RESID 82 (L): H 8.226 8.226 8.515 -0.289 RESID 83 (N): N 115.779 115.779 117.469 -1.690 RESID 83 (N): HA 4.913 4.913 4.702 0.211 RESID 83 (N): C 175.764 175.764 175.721 0.043 RESID 83 (N): CA 51.627 51.627 53.065 -1.438 RESID 83 (N): CB 37.505 37.505 36.502 1.003 RESID 83 (N): H 8.628 8.628 8.807 -0.179 RESID 84 (R): N 121.554 121.554 118.739 2.815 RESID 84 (R): HA 4.637 4.637 4.470 0.167 RESID 84 (R): C 177.197 177.197 177.078 0.119 RESID 84 (R): CA 56.695 56.695 59.027 -2.332 RESID 84 (R): CB 29.361 29.361 29.753 -0.392 RESID 84 (R): H 8.593 8.593 8.044 0.549 RESID 85 (S): N 116.623 116.623 111.587 5.036 RESID 85 (S): HA 4.628 4.628 4.589 0.039 RESID 85 (S): C 174.403 174.403 174.782 -0.379 RESID 85 (S): CA 58.827 58.827 59.019 -0.192 RESID 85 (S): CB 62.996 62.996 63.631 -0.635 RESID 85 (S): H 8.567 8.567 8.162 0.405 RESID 86 (E): N 121.171 121.171 122.525 -1.354 RESID 86 (E): HA 3.864 3.864 4.438 -0.574 RESID 86 (E): C 174.422 174.422 175.597 -1.175 RESID 86 (E): CA 57.520 57.520 55.502 2.018 RESID 86 (E): CB 31.292 31.292 31.464 -0.172 RESID 86 (E): H 7.219 7.219 8.478 -1.259 RESID 87 (R): N 118.124 118.124 124.121 -5.997 RESID 87 (R): HA 4.687 4.687 4.311 0.376 RESID 87 (R): C 173.408 173.408 175.614 -2.206 RESID 87 (R): CA 54.387 54.387 56.561 -2.174 RESID 87 (R): CB 31.544 31.544 31.388 0.156 RESID 87 (R): H 7.263 7.263 8.406 -1.143 RESID 88 (W): N 121.383 121.383 120.402 0.981 RESID 88 (W): HA 4.899 4.899 4.855 0.044 RESID 88 (W): CA 54.508 54.508 57.332 -2.824 RESID 88 (W): CB 33.610 33.610 32.526 1.084 RESID 88 (W): H 8.811 8.811 8.996 -0.185 RESID 89 (D): N 119.285 119.285 119.503 -0.218 RESID 89 (D): HA 5.602 5.602 4.953 0.649 RESID 89 (D): C 173.648 173.648 175.258 -1.610 RESID 89 (D): CA 54.558 54.558 53.150 1.408 RESID 89 (D): CB 40.438 40.438 42.628 -2.190 RESID 89 (D): H 8.552 8.552 8.670 -0.118 RESID 90 (A): N 121.014 121.014 119.228 1.786 RESID 90 (A): HA 5.095 5.095 4.602 0.493 RESID 90 (A): C 175.076 175.076 174.861 0.215 RESID 90 (A): CA 52.089 52.089 51.951 0.138 RESID 90 (A): CB 23.118 23.118 21.624 1.494 RESID 90 (A): H 8.449 8.449 7.828 0.621 RESID 91 (Y): N 118.243 118.243 117.395 0.848 RESID 91 (Y): HA 5.072 5.072 4.818 0.254 RESID 91 (Y): C 174.671 174.671 174.913 -0.242 RESID 91 (Y): CA 58.787 58.787 57.367 1.419 RESID 91 (Y): CB 40.686 40.686 41.837 -1.151 RESID 91 (Y): H 8.421 8.421 8.277 0.144 RESID 92 (C): N 119.931 119.931 118.501 1.430 RESID 92 (C): HA 5.263 5.263 4.999 0.264 RESID 92 (C): C 172.698 172.698 172.477 0.221 RESID 92 (C): CA 50.601 50.601 57.224 -6.623 RESID 92 (C): CB 37.818 37.818 31.282 6.536 RESID 92 (C): H 8.459 8.459 9.043 -0.584 RESID 93 (Y): N 120.805 120.805 120.604 0.201 RESID 93 (Y): HA 4.903 4.903 4.857 0.046 RESID 93 (Y): C 173.902 173.902 173.433 0.469 RESID 93 (Y): CA 57.096 57.096 57.991 -0.895 RESID 93 (Y): CB 41.665 41.665 40.379 1.286 RESID 93 (Y): H 9.410 9.410 8.679 0.731 RESID 94 (N): N 124.511 124.511 126.242 -1.731 RESID 94 (N): HA 4.774 4.774 5.361 -0.587 RESID 94 (N): CA 49.599 49.599 51.231 -1.632 RESID 94 (N): CB 41.642 41.642 39.659 1.983 RESID 94 (N): H 7.832 7.832 8.238 -0.406 RESID 95 (P): HA 4.141 4.141 4.417 -0.276 RESID 95 (P): C 176.345 176.345 175.473 0.872 RESID 95 (P): CA 63.800 63.800 63.783 0.017 RESID 95 (P): CB 32.046 32.046 31.891 0.155 RESID 96 (H): N 116.009 116.009 115.082 0.927 RESID 96 (H): HA 4.623 4.623 4.552 0.071 RESID 96 (H): C 173.999 173.999 175.907 -1.908 RESID 96 (H): CA 55.046 55.046 56.441 -1.395 RESID 96 (H): CB 28.821 28.821 29.448 -0.627 RESID 96 (H): H 8.354 8.354 8.264 0.090 RESID 97 (A): N 123.775 123.775 122.757 1.018 RESID 97 (A): HA 4.269 4.269 3.934 0.335 RESID 97 (A): C 176.350 176.350 177.627 -1.277 RESID 97 (A): CA 51.796 51.796 52.188 -0.392 RESID 97 (A): CB 19.648 19.648 18.665 0.983 RESID 97 (A): H 7.387 7.387 6.749 0.638 N HA C CA CB H RESID 3 (Y): -5.446 -0.110 -0.526 -0.005 0.206 0.073 RESID 4 (H): 0.550 -0.027 -2.239 -2.421 0.219 0.530 RESID 5 (R): 5.452 0.153 -0.980 -1.048 1.099 0.965 RESID 6 (E): 0.256 0.120 1.286 -2.750 1.483 -0.313 RESID 7 (A): -5.444 -0.433 1.299 1.027 -0.157 0.120 RESID 8 (R): 3.132 -0.111 -0.449 0.401 -0.817 0.232 RESID 9 (S): -7.436 -0.037 -0.271 -1.016 -0.702 -0.627 RESID 10 (G): 2.534 ----- -2.373 -0.277 ----- -0.117 RESID 11 (K): 1.326 -0.183 -2.011 -0.161 1.305 -0.207 RESID 12 (Y): 5.721 -0.589 -1.486 -3.544 -4.174 1.752 RESID 13 (K): -5.705 0.116 2.258 -0.712 1.684 -0.252 RESID 14 (L): 2.731 0.371 2.261 1.502 -1.749 0.897 RESID 15 (T): 4.421 0.788 -0.646 2.742 -0.306 0.836 RESID 16 (Y): 1.312 -0.792 -0.704 0.229 1.183 -0.588 RESID 17 (A): -2.440 -0.345 2.017 0.188 0.328 1.625 RESID 18 (E): 1.036 -0.093 0.144 -0.275 1.684 -0.137 RESID 19 (A): 2.284 -0.210 -2.064 -0.015 1.478 1.058 RESID 20 (K): 0.408 -0.750 0.085 1.911 1.068 0.496 RESID 21 (A): -2.978 -0.109 1.116 0.235 -0.566 0.159 RESID 22 (V): 8.725 0.044 1.580 1.476 -0.702 0.814 RESID 23 (C): -1.177 -0.521 2.666 -3.499 3.850 0.215 RESID 24 (E): 1.768 0.163 3.651 -1.127 0.727 -0.870 RESID 25 (F): 4.512 -0.021 1.157 0.121 -0.655 0.666 RESID 26 (E): -2.447 -0.332 -1.784 0.315 -0.161 -1.320 RESID 27 (G): -1.486 ----- -0.735 -0.177 ----- 0.141 RESID 28 (G): 0.534 ----- -0.918 0.028 ----- -0.429 RESID 29 (H): 3.177 -0.427 -0.640 -0.554 1.155 0.587 RESID 30 (L): 2.317 0.361 1.078 1.728 -0.244 0.683 RESID 31 (A): 1.999 0.320 0.060 -0.616 0.246 1.046 RESID 32 (T): -5.286 -0.093 0.274 -1.437 -1.109 0.310 RESID 33 (Y): -4.524 -0.286 -0.817 -0.060 0.041 -0.332 RESID 34 (K): -2.742 -0.107 1.722 0.408 0.720 0.000 RESID 35 (Q): 1.373 -0.122 0.659 -0.297 -1.706 -0.415 RESID 36 (L): 3.178 0.190 -0.895 0.347 0.287 -0.164 RESID 37 (E): 1.561 0.392 -0.283 -0.838 -0.685 1.107 RESID 38 (A): 0.294 -0.197 1.928 0.599 -0.584 0.546 RESID 39 (A): 0.456 -0.140 0.425 0.667 -0.923 -0.190 RESID 40 (R): 3.700 0.472 2.555 0.070 0.850 0.696 RESID 41 (K): -1.101 -0.239 0.760 0.854 1.076 0.692 RESID 42 (I): -7.338 0.250 -0.145 1.198 1.417 -0.285 RESID 43 (G): -0.719 ----- -0.608 -0.097 ----- -0.221 RESID 44 (F): 4.631 0.274 -3.910 -0.118 1.180 0.466 RESID 45 (H): 1.539 -0.039 1.367 -0.128 3.808 -0.764 RESID 46 (V): 1.485 -0.347 ----- 0.577 -0.736 0.357 RESID 47 (C): 5.665 -0.464 -0.251 -3.824 18.341 -0.216 RESID 48 (A): -1.823 0.109 -0.588 -0.404 -2.138 -1.193 RESID 49 (A): 6.493 -0.277 -0.712 2.088 -0.881 0.449 RESID 50 (G): -2.405 ----- -1.992 -0.810 ----- 0.975 RESID 51 (W): -2.386 0.355 -1.891 0.100 2.953 0.360 RESID 52 (M): -5.843 0.218 -1.792 -0.418 5.000 0.099 RESID 53 (A): -2.406 0.014 -0.251 -0.368 0.202 -0.433 RESID 54 (K): -6.614 -0.113 -0.675 0.254 -1.881 -0.190 RESID 55 (G): -0.790 ----- -0.718 0.493 ----- 0.130 RESID 56 (R): 0.631 0.355 -1.048 -1.316 0.365 -1.043 RESID 57 (V): -3.545 -0.120 -0.920 -0.839 3.623 -0.770 RESID 58 (G): -1.920 ----- -0.621 0.886 ----- 0.063 RESID 59 (Y): -3.418 -0.527 ----- 0.721 -5.007 -0.198 RESID 60 (P): ----- 0.065 ----- -0.630 0.410 ----- RESID 61 (I): ----- 0.013 ----- -3.901 -0.320 ----- RESID 62 (V): ----- 0.066 ----- -0.633 2.008 2.354 RESID 63 (K): 3.476 0.110 ----- -1.516 -0.294 -0.667 RESID 64 (P): ----- 0.074 ----- -0.083 -0.012 ----- RESID 65 (G): ----- ----- ----- 2.333 ----- 0.381 RESID 66 (P): ----- -0.378 -0.886 0.152 -0.180 ----- RESID 67 (N): -3.973 0.370 -1.183 -1.936 -0.106 -0.293 RESID 68 (C): 4.842 0.217 ----- -3.200 16.156 -0.679 RESID 70 (F): ----- 0.348 ----- -1.435 -1.735 ----- RESID 71 (G): 0.019 ----- ----- 1.242 ----- -1.005 RESID 72 (K): 2.853 0.143 0.509 -0.913 1.109 -1.152 RESID 73 (T): -3.226 -0.500 -0.209 0.176 -0.301 -0.257 RESID 74 (G): -1.873 ----- -0.060 -1.178 ----- -0.134 RESID 75 (I): -1.208 0.086 0.481 -1.892 -2.424 0.022 RESID 76 (I): 5.983 -0.470 -0.529 -0.532 -4.975 0.271 RESID 77 (D): 2.797 0.196 0.799 -0.373 2.204 0.045 RESID 78 (Y): 3.408 0.301 0.898 -3.042 -1.873 1.419 RESID 79 (G): -1.208 ----- -1.855 -1.307 ----- 0.374 RESID 80 (I): -2.933 0.189 2.154 -0.765 -0.835 0.453 RESID 81 (R): 3.810 0.183 ----- -3.043 -3.748 0.130 RESID 82 (L): ----- -0.050 -0.303 0.026 0.528 -0.289 RESID 83 (N): -1.690 0.211 0.043 -1.438 1.003 -0.179 RESID 84 (R): 2.815 0.167 0.119 -2.332 -0.392 0.549 RESID 85 (S): 5.036 0.039 -0.379 -0.192 -0.635 0.405 RESID 86 (E): -1.354 -0.574 -1.175 2.018 -0.172 -1.259 RESID 87 (R): -5.997 0.376 -2.206 -2.174 0.156 -1.143 RESID 88 (W): 0.981 0.044 ----- -2.824 1.084 -0.185 RESID 89 (D): -0.218 0.649 -1.610 1.408 -2.190 -0.118 RESID 90 (A): 1.786 0.493 0.215 0.138 1.494 0.621 RESID 91 (Y): 0.848 0.254 -0.242 1.419 -1.151 0.144 RESID 92 (C): 1.430 0.264 0.221 -6.623 6.536 -0.584 RESID 93 (Y): 0.201 0.046 0.469 -0.895 1.286 0.731 RESID 94 (N): -1.731 -0.587 ----- -1.632 1.983 -0.406 RESID 95 (P): ----- -0.276 0.872 0.017 0.155 ----- RESID 96 (H): 0.927 0.071 -1.908 -1.395 -0.627 0.090 RESID 97 (A): 1.018 0.335 -1.277 -0.392 0.983 0.638 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 86 Average Difference: -0.162 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 106 Average Difference: 0.017 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 81 Average Difference: 0.174 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 95 Average Difference: 0.502 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 3.248 ppm Count: 84 Average Difference: -0.574 +/- 3.216 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 89 Average Difference: -0.094 +/- 0.687 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 120.057 2.685 RESID 2 (V): HA 5.257 5.257 4.326 0.931 RESID 2 (V): C 174.533 174.533 176.189 -1.656 RESID 2 (V): CA 60.536 60.536 62.309 -1.772 RESID 2 (V): CB 33.278 33.278 32.183 1.095 RESID 2 (V): H 8.486 8.486 8.462 0.024 RESID 3 (Y): N 120.172 120.172 124.035 -3.863 RESID 3 (Y): HA 4.964 4.964 4.992 -0.028 RESID 3 (Y): C 173.399 173.399 174.117 -0.718 RESID 3 (Y): CA 56.073 56.073 56.521 -0.448 RESID 3 (Y): CB 40.278 40.278 40.526 -0.248 RESID 3 (Y): H 8.715 8.715 8.449 0.266 RESID 4 (H): N 121.237 121.237 119.108 2.129 RESID 4 (H): HA 4.929 4.929 4.724 0.205 RESID 4 (H): C 172.844 172.844 174.306 -1.462 RESID 4 (H): CA 54.154 54.154 55.257 -1.103 RESID 4 (H): CB 30.961 30.961 30.505 0.457 RESID 4 (H): H 9.414 9.414 8.490 0.924 RESID 5 (R): N 128.770 128.770 126.008 2.762 RESID 5 (R): HA 4.619 4.619 4.552 0.067 RESID 5 (R): C 172.967 172.967 174.839 -1.872 RESID 5 (R): CA 53.177 53.177 55.542 -2.365 RESID 5 (R): CB 33.832 33.832 31.798 2.034 RESID 5 (R): H 8.805 8.805 8.732 0.073 RESID 6 (E): N 121.037 121.037 126.529 -5.492 RESID 6 (E): HA 4.490 4.490 4.521 -0.031 RESID 6 (E): C 176.264 176.264 175.871 0.393 RESID 6 (E): CA 53.336 53.336 55.534 -2.198 RESID 6 (E): CB 33.133 33.133 31.258 1.875 RESID 6 (E): H 8.232 8.232 8.685 -0.453 RESID 7 (A): N 123.438 123.438 127.916 -4.478 RESID 7 (A): HA 4.215 4.215 4.555 -0.340 RESID 7 (A): C 178.419 178.419 177.747 0.672 RESID 7 (A): CA 52.182 52.182 51.648 0.534 RESID 7 (A): CB 20.128 20.128 20.232 -0.104 RESID 7 (A): H 8.756 8.756 8.300 0.456 RESID 8 (R): N 122.559 122.559 118.384 4.175 RESID 8 (R): HA 3.998 3.998 4.090 -0.092 RESID 8 (R): C 177.448 177.448 177.029 0.419 RESID 8 (R): CA 58.660 58.660 58.317 0.343 RESID 8 (R): CB 29.406 29.406 30.112 -0.706 RESID 8 (R): H 8.945 8.945 8.600 0.345 RESID 9 (S): N 107.309 107.309 114.466 -7.157 RESID 9 (S): HA 4.261 4.261 4.439 -0.178 RESID 9 (S): C 174.411 174.411 174.283 0.128 RESID 9 (S): CA 58.081 58.081 58.008 0.073 RESID 9 (S): CB 62.972 62.972 63.244 -0.272 RESID 9 (S): H 7.445 7.445 7.942 -0.497 RESID 10 (G): N 109.574 109.574 110.029 -0.455 RESID 10 (G): C 171.580 171.580 174.247 -2.667 RESID 10 (G): CA 44.036 44.036 46.165 -2.129 RESID 10 (G): H 7.379 7.379 7.419 -0.040 RESID 11 (K): N 121.683 121.683 123.432 -1.749 RESID 11 (K): HA 3.993 3.993 4.259 -0.266 RESID 11 (K): C 175.995 175.995 175.155 0.840 RESID 11 (K): CA 57.374 57.374 55.854 1.520 RESID 11 (K): CB 34.009 34.009 33.211 0.798 RESID 11 (K): H 8.040 8.040 7.937 0.103 RESID 12 (Y): N 122.956 122.956 116.857 6.099 RESID 12 (Y): HA 3.990 3.990 4.196 -0.206 RESID 12 (Y): C 173.905 173.905 174.923 -1.018 RESID 12 (Y): CA 54.397 54.397 58.870 -4.473 RESID 12 (Y): CB 32.105 32.105 35.397 -3.292 RESID 12 (Y): H 9.830 9.830 7.490 2.340 RESID 13 (K): N 114.683 114.683 118.523 -3.840 RESID 13 (K): HA 4.577 4.577 4.534 0.043 RESID 13 (K): C 176.999 176.999 174.699 2.300 RESID 13 (K): CA 55.014 55.014 55.982 -0.968 RESID 13 (K): CB 35.021 35.021 33.130 1.891 RESID 13 (K): H 8.445 8.445 8.385 0.060 RESID 14 (L): N 123.176 123.176 121.497 1.679 RESID 14 (L): HA 5.122 5.122 4.789 0.333 RESID 14 (L): C 178.304 178.304 175.880 2.424 RESID 14 (L): CA 54.800 54.800 53.724 1.075 RESID 14 (L): CB 43.528 43.528 44.486 -0.958 RESID 14 (L): H 9.479 9.479 8.356 1.123 RESID 15 (T): N 116.144 116.144 113.506 2.638 RESID 15 (T): HA 5.485 5.485 4.911 0.574 RESID 15 (T): C 174.697 174.697 175.764 -1.067 RESID 15 (T): CA 61.722 61.722 59.017 2.705 RESID 15 (T): CB 70.914 70.914 71.510 -0.596 RESID 15 (T): H 8.792 8.792 8.196 0.596 RESID 16 (Y): N 120.594 120.594 120.715 -0.121 RESID 16 (Y): HA 2.375 2.375 4.032 -1.657 RESID 16 (Y): C 176.133 176.133 177.373 -1.240 RESID 16 (Y): CA 61.408 61.408 61.095 0.313 RESID 16 (Y): CB 36.889 36.889 35.817 1.072 RESID 16 (Y): H 7.402 7.402 8.733 -1.331 RESID 17 (A): N 118.108 118.108 120.173 -2.065 RESID 17 (A): HA 3.509 3.509 3.937 -0.428 RESID 17 (A): C 181.575 181.575 179.832 1.743 RESID 17 (A): CA 54.732 54.732 54.735 -0.003 RESID 17 (A): CB 18.124 18.124 17.426 0.698 RESID 17 (A): H 8.545 8.545 6.782 1.763 RESID 18 (E): N 117.696 117.696 119.017 -1.321 RESID 18 (E): HA 3.879 3.879 3.993 -0.114 RESID 18 (E): C 178.624 178.624 178.528 0.096 RESID 18 (E): CA 58.432 58.432 58.439 -0.007 RESID 18 (E): CB 30.814 30.814 29.298 1.516 RESID 18 (E): H 7.327 7.327 7.324 0.003 RESID 19 (A): N 124.629 124.629 122.105 2.524 RESID 19 (A): HA 3.871 3.871 3.935 -0.064 RESID 19 (A): C 177.371 177.371 179.884 -2.513 RESID 19 (A): CA 54.955 54.955 55.343 -0.388 RESID 19 (A): CB 19.893 19.893 18.266 1.627 RESID 19 (A): H 8.744 8.744 8.552 0.192 RESID 20 (K): N 117.842 117.842 116.647 1.195 RESID 20 (K): HA 3.435 3.435 4.099 -0.664 RESID 20 (K): C 178.017 178.017 177.823 0.194 RESID 20 (K): CA 60.086 60.086 58.754 1.332 RESID 20 (K): CB 33.186 33.186 32.106 1.080 RESID 20 (K): H 8.188 8.188 7.878 0.310 RESID 21 (A): N 117.564 117.564 120.594 -3.030 RESID 21 (A): HA 4.040 4.040 4.167 -0.127 RESID 21 (A): C 180.598 180.598 179.480 1.118 RESID 21 (A): CA 54.991 54.991 54.562 0.429 RESID 21 (A): CB 18.071 18.071 18.625 -0.554 RESID 21 (A): H 7.382 7.382 7.452 -0.070 RESID 22 (V): N 120.351 120.351 116.223 4.128 RESID 22 (V): HA 3.883 3.883 3.766 0.117 RESID 22 (V): C 177.921 177.921 176.349 1.572 RESID 22 (V): CA 66.242 66.242 65.859 0.383 RESID 22 (V): CB 31.136 31.136 31.693 -0.557 RESID 22 (V): H 8.203 8.203 7.499 0.704 RESID 23 (C): N 116.368 116.368 115.073 1.295 RESID 23 (C): HA 4.352 4.352 4.538 -0.186 RESID 23 (C): C 178.687 178.687 174.080 4.607 RESID 23 (C): CA 55.224 55.224 58.824 -3.600 RESID 23 (C): CB 33.542 33.542 29.352 4.190 RESID 23 (C): H 7.788 7.788 7.620 0.168 RESID 24 (E): N 120.341 120.341 115.606 4.735 RESID 24 (E): HA 4.259 4.259 4.137 0.122 RESID 24 (E): C 180.516 180.516 178.226 2.290 RESID 24 (E): CA 58.412 58.412 58.658 -0.246 RESID 24 (E): CB 28.855 28.855 28.842 0.013 RESID 24 (E): H 8.196 8.196 8.766 -0.570 RESID 25 (F): N 124.937 124.937 120.427 4.510 RESID 25 (F): HA 4.267 4.267 4.262 0.005 RESID 25 (F): C 177.593 177.593 175.925 1.668 RESID 25 (F): CA 60.845 60.845 61.000 -0.155 RESID 25 (F): CB 39.035 39.035 39.246 -0.211 RESID 25 (F): H 8.946 8.946 8.447 0.499 RESID 26 (E): N 114.486 114.486 118.715 -4.229 RESID 26 (E): HA 4.090 4.090 4.311 -0.221 RESID 26 (E): C 175.712 175.712 177.234 -1.522 RESID 26 (E): CA 56.249 56.249 55.546 0.703 RESID 26 (E): CB 29.418 29.418 28.059 1.359 RESID 26 (E): H 7.359 7.359 8.321 -0.962 RESID 27 (G): N 106.503 106.503 107.155 -0.652 RESID 27 (G): C 174.107 174.107 174.914 -0.807 RESID 27 (G): CA 45.426 45.426 44.958 0.468 RESID 27 (G): H 7.695 7.695 8.006 -0.311 RESID 28 (G): N 109.515 109.515 107.743 1.772 RESID 28 (G): C 172.079 172.079 172.617 -0.538 RESID 28 (G): CA 43.788 43.788 43.734 0.054 RESID 28 (G): H 7.745 7.745 8.272 -0.527 RESID 29 (H): N 116.220 116.220 116.356 -0.136 RESID 29 (H): HA 4.865 4.865 4.747 0.118 RESID 29 (H): C 174.118 174.118 173.665 0.453 RESID 29 (H): CA 54.169 54.169 55.767 -1.598 RESID 29 (H): CB 33.436 33.436 33.167 0.269 RESID 29 (H): H 8.412 8.412 8.379 0.033 RESID 30 (L): N 124.046 124.046 123.033 1.013 RESID 30 (L): HA 4.912 4.912 4.203 0.709 RESID 30 (L): C 178.158 178.158 176.931 1.227 RESID 30 (L): CA 56.817 56.817 55.208 1.609 RESID 30 (L): CB 42.534 42.534 42.387 0.147 RESID 30 (L): H 9.399 9.399 7.733 1.666 RESID 31 (A): N 126.730 126.730 127.103 -0.373 RESID 31 (A): HA 4.403 4.403 4.107 0.296 RESID 31 (A): C 176.879 176.879 177.131 -0.252 RESID 31 (A): CA 52.006 52.006 52.973 -0.967 RESID 31 (A): CB 19.593 19.593 18.937 0.656 RESID 31 (A): H 9.331 9.331 8.394 0.937 RESID 32 (T): N 111.206 111.206 117.234 -6.028 RESID 32 (T): HA 4.528 4.528 4.512 0.016 RESID 32 (T): C 174.899 174.899 174.834 0.065 RESID 32 (T): CA 59.818 59.818 60.189 -0.371 RESID 32 (T): CB 70.949 70.949 71.505 -0.556 RESID 32 (T): H 8.511 8.511 7.849 0.662 RESID 33 (Y): N 121.971 121.971 124.415 -2.444 RESID 33 (Y): HA 3.745 3.745 4.003 -0.258 RESID 33 (Y): C 176.176 176.176 177.202 -1.026 RESID 33 (Y): CA 62.320 62.320 63.267 -0.947 RESID 33 (Y): CB 38.737 38.737 38.739 -0.002 RESID 33 (Y): H 8.623 8.623 9.046 -0.423 RESID 34 (K): N 116.509 116.509 117.584 -1.075 RESID 34 (K): HA 3.905 3.905 3.819 0.086 RESID 34 (K): C 180.207 180.207 178.703 1.504 RESID 34 (K): CA 59.854 59.854 59.566 0.289 RESID 34 (K): CB 32.743 32.743 31.987 0.756 RESID 34 (K): H 8.284 8.284 8.343 -0.059 RESID 35 (Q): N 119.270 119.270 119.028 0.242 RESID 35 (Q): HA 3.822 3.822 4.067 -0.245 RESID 35 (Q): C 179.050 179.050 178.400 0.650 RESID 35 (Q): CA 58.402 58.402 58.068 0.334 RESID 35 (Q): CB 26.715 26.715 27.805 -1.089 RESID 35 (Q): H 7.747 7.747 7.863 -0.116 RESID 36 (L): N 122.992 122.992 120.699 2.293 RESID 36 (L): HA 3.891 3.891 3.626 0.265 RESID 36 (L): C 177.812 177.812 178.466 -0.654 RESID 36 (L): CA 58.166 58.166 57.825 0.341 RESID 36 (L): CB 41.981 41.981 41.546 0.435 RESID 36 (L): H 8.473 8.473 8.668 -0.195 RESID 37 (E): N 120.512 120.512 119.538 0.974 RESID 37 (E): HA 4.244 4.244 3.649 0.595 RESID 37 (E): C 177.984 177.984 178.493 -0.509 RESID 37 (E): CA 58.018 58.018 59.706 -1.688 RESID 37 (E): CB 28.236 28.236 29.281 -1.045 RESID 37 (E): H 8.526 8.526 8.293 0.233 RESID 38 (A): N 121.256 121.256 121.500 -0.244 RESID 38 (A): HA 3.995 3.995 4.064 -0.069 RESID 38 (A): C 180.513 180.513 178.866 1.647 RESID 38 (A): CA 54.968 54.968 54.670 0.298 RESID 38 (A): CB 17.792 17.792 18.219 -0.427 RESID 38 (A): H 7.806 7.806 7.561 0.245 RESID 39 (A): N 120.185 120.185 119.995 0.190 RESID 39 (A): HA 4.164 4.164 4.264 -0.100 RESID 39 (A): C 180.063 180.063 179.918 0.145 RESID 39 (A): CA 54.064 54.064 53.521 0.543 RESID 39 (A): CB 17.883 17.883 18.678 -0.795 RESID 39 (A): H 7.495 7.495 7.175 0.320 RESID 40 (R): N 124.604 124.604 120.257 4.347 RESID 40 (R): HA 4.658 4.658 4.136 0.522 RESID 40 (R): C 180.610 180.610 178.304 2.306 RESID 40 (R): CA 58.559 58.559 58.583 -0.024 RESID 40 (R): CB 30.707 30.707 29.818 0.889 RESID 40 (R): H 8.789 8.789 8.455 0.334 RESID 41 (K): N 117.810 117.810 118.344 -0.534 RESID 41 (K): HA 3.925 3.925 4.141 -0.216 RESID 41 (K): C 178.134 178.134 177.520 0.614 RESID 41 (K): CA 59.409 59.409 58.491 0.918 RESID 41 (K): CB 32.786 32.786 32.045 0.741 RESID 41 (K): H 8.267 8.267 7.564 0.703 RESID 42 (I): N 110.889 110.889 118.131 -7.242 RESID 42 (I): HA 4.581 4.581 4.331 0.250 RESID 42 (I): C 176.527 176.527 176.645 -0.118 RESID 42 (I): CA 60.751 60.751 59.384 1.367 RESID 42 (I): CB 37.739 37.739 36.407 1.332 RESID 42 (I): H 7.263 7.263 7.496 -0.233 RESID 43 (G): N 108.366 108.366 109.142 -0.776 RESID 43 (G): C 173.880 173.880 174.319 -0.439 RESID 43 (G): CA 45.585 45.585 45.742 -0.157 RESID 43 (G): H 7.816 7.816 7.832 -0.016 RESID 44 (F): N 125.650 125.650 120.087 5.563 RESID 44 (F): HA 4.510 4.510 4.337 0.173 RESID 44 (F): C 171.183 171.183 175.136 -3.953 RESID 44 (F): CA 59.012 59.012 59.437 -0.424 RESID 44 (F): CB 39.986 39.986 39.804 0.181 RESID 44 (F): H 8.003 8.003 7.539 0.464 RESID 45 (H): N 126.999 126.999 127.182 -0.183 RESID 45 (H): HA 4.728 4.728 4.807 -0.079 RESID 45 (H): C 175.134 175.134 173.214 1.920 RESID 45 (H): CA 55.539 55.539 55.437 0.102 RESID 45 (H): CB 34.586 34.586 30.637 3.949 RESID 45 (H): H 7.326 7.326 8.134 -0.808 RESID 46 (V): N 126.425 126.425 127.570 -1.145 RESID 46 (V): HA 3.665 3.665 4.152 -0.487 RESID 46 (V): CA 61.647 61.647 61.507 0.140 RESID 46 (V): CB 35.141 35.141 34.703 0.438 RESID 46 (V): H 8.147 8.147 8.262 -0.115 RESID 47 (C): N 127.308 127.308 128.325 -1.017 RESID 47 (C): HA 4.470 4.470 4.650 -0.180 RESID 47 (C): C 172.533 172.533 174.165 -1.632 RESID 47 (C): CA 55.259 55.259 58.213 -2.954 RESID 47 (C): CB 44.867 44.867 24.605 20.262 RESID 47 (C): H 8.675 8.675 8.917 -0.242 RESID 48 (A): N 120.376 120.376 129.326 -8.950 RESID 48 (A): HA 4.278 4.278 4.676 -0.398 RESID 48 (A): C 173.936 173.936 175.646 -1.710 RESID 48 (A): CA 51.286 51.286 51.697 -0.411 RESID 48 (A): CB 19.831 19.831 20.734 -0.903 RESID 48 (A): H 6.500 6.500 7.540 -1.040 RESID 49 (A): N 130.715 130.715 125.480 5.235 RESID 49 (A): HA 3.834 3.834 4.176 -0.342 RESID 49 (A): C 176.061 176.061 176.179 -0.118 RESID 49 (A): CA 53.466 53.466 51.736 1.730 RESID 49 (A): CB 18.332 18.332 19.888 -1.556 RESID 49 (A): H 8.424 8.424 8.166 0.258 RESID 50 (G): N 107.085 107.085 106.908 0.177 RESID 50 (G): C 170.793 170.793 172.010 -1.217 RESID 50 (G): CA 43.792 43.792 44.731 -0.939 RESID 50 (G): H 8.746 8.746 7.949 0.797 RESID 51 (W): N 121.565 121.565 121.428 0.137 RESID 51 (W): HA 4.960 4.960 4.710 0.250 RESID 51 (W): C 174.095 174.095 176.053 -1.958 RESID 51 (W): CA 58.852 58.852 56.995 1.857 RESID 51 (W): CB 32.034 32.034 29.419 2.615 RESID 51 (W): H 8.596 8.596 7.691 0.905 RESID 52 (M): N 118.713 118.713 123.963 -5.250 RESID 52 (M): HA 4.945 4.945 4.837 0.108 RESID 52 (M): C 174.575 174.575 176.401 -1.826 RESID 52 (M): CA 54.277 54.277 53.880 0.397 RESID 52 (M): CB 39.146 39.146 34.377 4.769 RESID 52 (M): H 9.116 9.116 8.924 0.192 RESID 53 (A): N 120.116 120.116 121.975 -1.859 RESID 53 (A): HA 4.186 4.186 4.140 0.046 RESID 53 (A): C 178.250 178.250 178.659 -0.409 RESID 53 (A): CA 53.791 53.791 53.983 -0.192 RESID 53 (A): CB 19.462 19.462 19.128 0.334 RESID 53 (A): H 8.517 8.517 8.552 -0.035 RESID 54 (K): N 112.641 112.641 118.938 -6.297 RESID 54 (K): HA 3.857 3.857 3.820 0.037 RESID 54 (K): C 175.913 175.913 177.156 -1.243 RESID 54 (K): CA 57.608 57.608 57.574 0.034 RESID 54 (K): CB 29.796 29.796 31.113 -1.317 RESID 54 (K): H 8.866 8.866 9.011 -0.145 RESID 55 (G): N 104.227 104.227 105.369 -1.142 RESID 55 (G): C 173.820 173.820 173.845 -0.025 RESID 55 (G): CA 45.933 45.933 45.332 0.601 RESID 55 (G): H 8.239 8.239 8.418 -0.179 RESID 56 (R): N 122.045 122.045 119.608 2.437 RESID 56 (R): HA 4.771 4.771 4.456 0.315 RESID 56 (R): C 173.828 173.828 174.291 -0.463 RESID 56 (R): CA 55.010 55.010 56.695 -1.685 RESID 56 (R): CB 31.939 31.939 32.001 -0.062 RESID 56 (R): H 6.825 6.825 8.166 -1.341 RESID 57 (V): N 122.581 122.581 123.968 -1.387 RESID 57 (V): HA 4.632 4.632 5.017 -0.385 RESID 57 (V): C 173.775 173.775 174.296 -0.521 RESID 57 (V): CA 59.946 59.946 60.088 -0.142 RESID 57 (V): CB 35.191 35.191 35.472 -0.281 RESID 57 (V): H 7.084 7.084 8.557 -1.473 RESID 58 (G): N 112.994 112.994 115.384 -2.390 RESID 58 (G): C 171.431 171.431 172.343 -0.912 RESID 58 (G): CA 46.285 46.285 45.428 0.857 RESID 58 (G): H 8.112 8.112 7.806 0.306 RESID 59 (Y): N 111.540 111.540 122.269 -10.729 RESID 59 (Y): HA 4.337 4.337 4.816 -0.479 RESID 59 (Y): CA 55.972 55.972 54.943 1.030 RESID 59 (Y): CB 34.363 34.363 41.143 -6.780 RESID 59 (Y): H 7.796 7.796 8.300 -0.504 RESID 60 (P): HA 4.497 4.497 4.663 -0.166 RESID 60 (P): CA 62.231 62.231 63.163 -0.932 RESID 60 (P): CB 33.314 33.314 32.083 1.231 RESID 61 (I): HA 4.444 4.444 4.296 0.148 RESID 61 (I): CA 56.601 56.601 60.296 -3.695 RESID 61 (I): CB 38.417 38.417 39.908 -1.491 RESID 62 (V): HA 3.935 3.935 3.679 0.256 RESID 62 (V): CA 64.377 64.377 65.016 -0.639 RESID 62 (V): CB 34.087 34.087 31.559 2.528 RESID 62 (V): H 11.229 11.229 8.251 2.978 RESID 63 (K): N 122.578 122.578 114.228 8.350 RESID 63 (K): HA 4.753 4.753 4.641 0.112 RESID 63 (K): CA 52.473 52.473 52.655 -0.182 RESID 63 (K): CB 32.983 32.983 33.848 -0.865 RESID 63 (K): H 7.501 7.501 7.228 0.273 RESID 64 (P): HA 4.362 4.362 4.475 -0.113 RESID 64 (P): CA 63.124 63.124 63.211 -0.087 RESID 64 (P): CB 32.121 32.121 32.163 -0.043 RESID 65 (G): CA 45.512 45.512 42.968 2.545 RESID 65 (G): H 8.377 8.377 7.934 0.443 RESID 66 (P): HA 4.010 4.010 4.460 -0.450 RESID 66 (P): C 177.072 177.072 177.235 -0.163 RESID 66 (P): CA 64.765 64.765 64.400 0.365 RESID 66 (P): CB 32.121 32.121 32.421 -0.300 RESID 67 (N): N 114.419 114.419 117.346 -2.927 RESID 67 (N): HA 4.995 4.995 4.650 0.345 RESID 67 (N): C 173.872 173.872 175.256 -1.384 RESID 67 (N): CA 52.349 52.349 53.398 -1.048 RESID 67 (N): CB 38.955 38.955 38.566 0.389 RESID 67 (N): H 8.330 8.330 8.499 -0.169 RESID 68 (C): N 118.995 118.995 115.690 3.305 RESID 68 (C): HA 5.034 5.034 4.799 0.235 RESID 68 (C): CA 54.247 54.247 57.673 -3.426 RESID 68 (C): CB 44.260 44.260 29.240 15.020 RESID 68 (C): H 7.327 7.327 7.741 -0.414 RESID 70 (F): HA 4.305 4.305 4.403 -0.098 RESID 70 (F): CA 58.889 58.889 58.742 0.147 RESID 70 (F): CB 36.557 36.557 39.069 -2.512 RESID 71 (G): N 105.368 105.368 106.342 -0.974 RESID 71 (G): CA 46.043 46.043 45.027 1.016 RESID 71 (G): H 7.339 7.339 7.521 -0.182 RESID 72 (K): N 120.404 120.404 118.178 2.226 RESID 72 (K): HA 4.264 4.264 4.569 -0.305 RESID 72 (K): C 175.440 175.440 174.763 0.677 RESID 72 (K): CA 56.413 56.413 56.375 0.038 RESID 72 (K): CB 33.686 33.686 32.617 1.069 RESID 72 (K): H 6.946 6.946 8.344 -1.398 RESID 73 (T): N 110.334 110.334 112.941 -2.607 RESID 73 (T): HA 4.233 4.233 4.437 -0.204 RESID 73 (T): C 173.774 173.774 174.350 -0.576 RESID 73 (T): CA 60.879 60.879 61.041 -0.162 RESID 73 (T): CB 70.841 70.841 71.023 -0.182 RESID 73 (T): H 7.911 7.911 7.701 0.210 RESID 74 (G): N 109.589 109.589 109.074 0.515 RESID 74 (G): C 172.715 172.715 174.645 -1.930 RESID 74 (G): CA 43.404 43.404 46.268 -2.864 RESID 74 (G): H 7.904 7.904 8.466 -0.562 RESID 75 (I): N 120.787 120.787 122.530 -1.743 RESID 75 (I): HA 4.221 4.221 4.195 0.026 RESID 75 (I): C 176.249 176.249 176.337 -0.088 RESID 75 (I): CA 59.422 59.422 61.415 -1.993 RESID 75 (I): CB 36.008 36.008 38.420 -2.412 RESID 75 (I): H 8.265 8.265 8.250 0.015 RESID 76 (I): N 134.542 134.542 122.509 12.033 RESID 76 (I): HA 3.587 3.587 4.442 -0.855 RESID 76 (I): C 173.769 173.769 175.084 -1.315 RESID 76 (I): CA 59.599 59.599 59.731 -0.132 RESID 76 (I): CB 33.139 33.139 38.123 -4.984 RESID 76 (I): H 8.660 8.660 8.509 0.151 RESID 77 (D): N 126.213 126.213 121.141 5.072 RESID 77 (D): HA 4.790 4.790 4.995 -0.205 RESID 77 (D): C 176.390 176.390 176.841 -0.451 RESID 77 (D): CA 52.927 52.927 53.314 -0.387 RESID 77 (D): CB 44.224 44.224 41.650 2.574 RESID 77 (D): H 7.925 7.925 8.031 -0.106 RESID 78 (Y): N 126.424 126.424 126.648 -0.224 RESID 78 (Y): HA 4.780 4.780 4.354 0.426 RESID 78 (Y): C 177.025 177.025 176.562 0.463 RESID 78 (Y): CA 54.257 54.257 59.278 -5.021 RESID 78 (Y): CB 36.513 36.513 38.980 -2.467 RESID 78 (Y): H 9.313 9.313 8.930 0.383 RESID 79 (G): N 110.776 110.776 105.940 4.836 RESID 79 (G): C 172.389 172.389 173.678 -1.289 RESID 79 (G): CA 44.317 44.317 44.478 -0.161 RESID 79 (G): H 8.880 8.880 7.994 0.886 RESID 80 (I): N 117.437 117.437 118.493 -1.056 RESID 80 (I): HA 3.897 3.897 3.701 0.196 RESID 80 (I): C 177.495 177.495 174.915 2.580 RESID 80 (I): CA 61.293 61.293 62.448 -1.155 RESID 80 (I): CB 36.412 36.412 37.922 -1.510 RESID 80 (I): H 8.189 8.189 8.413 -0.224 RESID 81 (R): N 128.585 128.585 125.858 2.727 RESID 81 (R): HA 4.367 4.367 4.711 -0.344 RESID 81 (R): CA 52.745 52.745 53.751 -1.006 RESID 81 (R): CB 27.133 27.133 31.598 -4.465 RESID 81 (R): H 8.367 8.367 8.576 -0.209 RESID 82 (L): HA 4.145 4.145 4.289 -0.144 RESID 82 (L): C 177.546 177.546 177.430 0.116 RESID 82 (L): CA 56.857 56.857 55.643 1.214 RESID 82 (L): CB 42.266 42.266 41.712 0.553 RESID 82 (L): H 8.226 8.226 8.694 -0.468 RESID 83 (N): N 115.779 115.779 115.519 0.260 RESID 83 (N): HA 4.913 4.913 4.818 0.095 RESID 83 (N): C 175.764 175.764 175.994 -0.230 RESID 83 (N): CA 51.627 51.627 52.410 -0.784 RESID 83 (N): CB 37.505 37.505 37.853 -0.348 RESID 83 (N): H 8.628 8.628 8.300 0.328 RESID 84 (R): N 121.554 121.554 119.847 1.707 RESID 84 (R): HA 4.637 4.637 3.383 1.254 RESID 84 (R): C 177.197 177.197 176.405 0.792 RESID 84 (R): CA 56.695 56.695 58.631 -1.936 RESID 84 (R): CB 29.361 29.361 29.455 -0.094 RESID 84 (R): H 8.593 8.593 7.424 1.169 RESID 85 (S): N 116.623 116.623 111.763 4.860 RESID 85 (S): HA 4.628 4.628 4.316 0.312 RESID 85 (S): C 174.403 174.403 175.545 -1.142 RESID 85 (S): CA 58.827 58.827 59.856 -1.029 RESID 85 (S): CB 62.996 62.996 62.477 0.519 RESID 85 (S): H 8.567 8.567 8.151 0.416 RESID 86 (E): N 121.171 121.171 122.044 -0.873 RESID 86 (E): HA 3.864 3.864 4.315 -0.451 RESID 86 (E): C 174.422 174.422 176.792 -2.370 RESID 86 (E): CA 57.520 57.520 57.094 0.426 RESID 86 (E): CB 31.292 31.292 30.794 0.498 RESID 86 (E): H 7.219 7.219 8.134 -0.915 RESID 87 (R): N 118.124 118.124 119.414 -1.290 RESID 87 (R): HA 4.687 4.687 4.639 0.048 RESID 87 (R): C 173.408 173.408 175.289 -1.881 RESID 87 (R): CA 54.387 54.387 55.763 -1.376 RESID 87 (R): CB 31.544 31.544 32.370 -0.826 RESID 87 (R): H 7.263 7.263 8.643 -1.380 RESID 88 (W): N 121.383 121.383 123.429 -2.046 RESID 88 (W): HA 4.899 4.899 5.077 -0.178 RESID 88 (W): CA 54.508 54.508 56.958 -2.450 RESID 88 (W): CB 33.610 33.610 32.478 1.132 RESID 88 (W): H 8.811 8.811 9.208 -0.397 RESID 89 (D): N 119.285 119.285 119.167 0.118 RESID 89 (D): HA 5.602 5.602 4.589 1.013 RESID 89 (D): C 173.648 173.648 174.864 -1.216 RESID 89 (D): CA 54.558 54.558 54.125 0.433 RESID 89 (D): CB 40.438 40.438 41.500 -1.062 RESID 89 (D): H 8.552 8.552 8.723 -0.171 RESID 90 (A): N 121.014 121.014 118.502 2.512 RESID 90 (A): HA 5.095 5.095 4.311 0.784 RESID 90 (A): C 175.076 175.076 174.502 0.574 RESID 90 (A): CA 52.089 52.089 51.514 0.575 RESID 90 (A): CB 23.118 23.118 21.687 1.431 RESID 90 (A): H 8.449 8.449 8.017 0.432 RESID 91 (Y): N 118.243 118.243 118.197 0.046 RESID 91 (Y): HA 5.072 5.072 4.867 0.205 RESID 91 (Y): C 174.671 174.671 175.059 -0.388 RESID 91 (Y): CA 58.787 58.787 56.755 2.032 RESID 91 (Y): CB 40.686 40.686 41.591 -0.905 RESID 91 (Y): H 8.421 8.421 8.259 0.162 RESID 92 (C): N 119.931 119.931 118.595 1.336 RESID 92 (C): HA 5.263 5.263 4.864 0.399 RESID 92 (C): C 172.698 172.698 172.888 -0.190 RESID 92 (C): CA 50.601 50.601 57.218 -6.617 RESID 92 (C): CB 37.818 37.818 31.078 6.740 RESID 92 (C): H 8.459 8.459 8.928 -0.469 RESID 93 (Y): N 120.805 120.805 120.507 0.298 RESID 93 (Y): HA 4.903 4.903 4.768 0.135 RESID 93 (Y): C 173.902 173.902 173.434 0.468 RESID 93 (Y): CA 57.096 57.096 57.701 -0.605 RESID 93 (Y): CB 41.665 41.665 42.705 -1.040 RESID 93 (Y): H 9.410 9.410 8.698 0.712 RESID 94 (N): N 124.511 124.511 122.432 2.079 RESID 94 (N): HA 4.774 4.774 4.963 -0.189 RESID 94 (N): CA 49.599 49.599 50.208 -0.609 RESID 94 (N): CB 41.642 41.642 40.506 1.136 RESID 94 (N): H 7.832 7.832 7.094 0.738 RESID 95 (P): HA 4.141 4.141 4.417 -0.276 RESID 95 (P): C 176.345 176.345 175.917 0.428 RESID 95 (P): CA 63.800 63.800 63.614 0.186 RESID 95 (P): CB 32.046 32.046 31.104 0.942 RESID 96 (H): N 116.009 116.009 120.511 -4.502 RESID 96 (H): HA 4.623 4.623 4.430 0.193 RESID 96 (H): C 173.999 173.999 174.885 -0.886 RESID 96 (H): CA 55.046 55.046 54.526 0.520 RESID 96 (H): CB 28.821 28.821 29.799 -0.978 RESID 96 (H): H 8.354 8.354 7.096 1.258 RESID 97 (A): N 123.775 123.775 122.548 1.227 RESID 97 (A): HA 4.269 4.269 4.055 0.214 RESID 97 (A): C 176.350 176.350 176.353 -0.003 RESID 97 (A): CA 51.796 51.796 53.087 -1.291 RESID 97 (A): CB 19.648 19.648 18.067 1.581 RESID 97 (A): H 7.387 7.387 8.348 -0.961 N HA C CA CB H RESID 3 (Y): -3.863 -0.028 -0.718 -0.448 -0.248 0.266 RESID 4 (H): 2.129 0.205 -1.462 -1.103 0.457 0.924 RESID 5 (R): 2.762 0.067 -1.872 -2.365 2.034 0.073 RESID 6 (E): -5.492 -0.031 0.393 -2.198 1.875 -0.453 RESID 7 (A): -4.478 -0.340 0.672 0.534 -0.104 0.456 RESID 8 (R): 4.175 -0.092 0.419 0.343 -0.706 0.345 RESID 9 (S): -7.157 -0.178 0.128 0.073 -0.272 -0.497 RESID 10 (G): -0.455 ----- -2.667 -2.129 ----- -0.040 RESID 11 (K): -1.749 -0.266 0.840 1.520 0.798 0.103 RESID 12 (Y): 6.099 -0.206 -1.018 -4.473 -3.292 2.340 RESID 13 (K): -3.840 0.043 2.300 -0.968 1.891 0.060 RESID 14 (L): 1.679 0.333 2.424 1.075 -0.958 1.123 RESID 15 (T): 2.638 0.574 -1.067 2.705 -0.596 0.596 RESID 16 (Y): -0.121 -1.657 -1.240 0.313 1.072 -1.331 RESID 17 (A): -2.065 -0.428 1.743 -0.003 0.698 1.763 RESID 18 (E): -1.321 -0.114 0.096 -0.007 1.516 0.003 RESID 19 (A): 2.524 -0.064 -2.513 -0.388 1.627 0.192 RESID 20 (K): 1.195 -0.664 0.194 1.332 1.080 0.310 RESID 21 (A): -3.030 -0.127 1.118 0.429 -0.554 -0.070 RESID 22 (V): 4.128 0.117 1.572 0.383 -0.557 0.704 RESID 23 (C): 1.295 -0.186 4.607 -3.600 4.190 0.168 RESID 24 (E): 4.735 0.122 2.290 -0.246 0.013 -0.570 RESID 25 (F): 4.510 0.005 1.668 -0.155 -0.211 0.499 RESID 26 (E): -4.229 -0.221 -1.522 0.703 1.359 -0.962 RESID 27 (G): -0.652 ----- -0.807 0.468 ----- -0.311 RESID 28 (G): 1.772 ----- -0.538 0.054 ----- -0.527 RESID 29 (H): -0.136 0.118 0.453 -1.598 0.269 0.033 RESID 30 (L): 1.013 0.709 1.227 1.609 0.147 1.666 RESID 31 (A): -0.373 0.296 -0.252 -0.967 0.656 0.937 RESID 32 (T): -6.028 0.016 0.065 -0.371 -0.556 0.662 RESID 33 (Y): -2.444 -0.258 -1.026 -0.947 -0.002 -0.423 RESID 34 (K): -1.075 0.086 1.504 0.289 0.756 -0.059 RESID 35 (Q): 0.242 -0.245 0.650 0.334 -1.089 -0.116 RESID 36 (L): 2.293 0.265 -0.654 0.341 0.435 -0.195 RESID 37 (E): 0.974 0.595 -0.509 -1.688 -1.045 0.233 RESID 38 (A): -0.244 -0.069 1.647 0.298 -0.427 0.245 RESID 39 (A): 0.190 -0.100 0.145 0.543 -0.795 0.320 RESID 40 (R): 4.347 0.522 2.306 -0.024 0.889 0.334 RESID 41 (K): -0.534 -0.216 0.614 0.918 0.741 0.703 RESID 42 (I): -7.242 0.250 -0.118 1.367 1.332 -0.233 RESID 43 (G): -0.776 ----- -0.439 -0.157 ----- -0.016 RESID 44 (F): 5.563 0.173 -3.953 -0.424 0.181 0.464 RESID 45 (H): -0.183 -0.079 1.920 0.102 3.949 -0.808 RESID 46 (V): -1.145 -0.487 ----- 0.140 0.438 -0.115 RESID 47 (C): -1.017 -0.180 -1.632 -2.954 20.262 -0.242 RESID 48 (A): -8.950 -0.398 -1.710 -0.411 -0.903 -1.040 RESID 49 (A): 5.235 -0.342 -0.118 1.730 -1.556 0.258 RESID 50 (G): 0.177 ----- -1.217 -0.939 ----- 0.797 RESID 51 (W): 0.137 0.250 -1.958 1.857 2.615 0.905 RESID 52 (M): -5.250 0.108 -1.826 0.397 4.769 0.192 RESID 53 (A): -1.859 0.046 -0.409 -0.192 0.334 -0.035 RESID 54 (K): -6.297 0.037 -1.243 0.034 -1.317 -0.145 RESID 55 (G): -1.142 ----- -0.025 0.601 ----- -0.179 RESID 56 (R): 2.437 0.315 -0.463 -1.685 -0.062 -1.341 RESID 57 (V): -1.387 -0.385 -0.521 -0.142 -0.281 -1.473 RESID 58 (G): -2.390 ----- -0.912 0.857 ----- 0.306 RESID 59 (Y): -10.729 -0.479 ----- 1.030 -6.780 -0.504 RESID 60 (P): ----- -0.166 ----- -0.932 1.231 ----- RESID 61 (I): ----- 0.148 ----- -3.695 -1.491 ----- RESID 62 (V): ----- 0.256 ----- -0.639 2.528 2.978 RESID 63 (K): 8.350 0.112 ----- -0.182 -0.865 0.273 RESID 64 (P): ----- -0.113 ----- -0.087 -0.043 ----- RESID 65 (G): ----- ----- ----- 2.545 ----- 0.443 RESID 66 (P): ----- -0.450 -0.163 0.365 -0.300 ----- RESID 67 (N): -2.927 0.345 -1.384 -1.048 0.389 -0.169 RESID 68 (C): 3.305 0.235 ----- -3.426 15.020 -0.414 RESID 70 (F): ----- -0.098 ----- 0.147 -2.512 ----- RESID 71 (G): -0.974 ----- ----- 1.016 ----- -0.182 RESID 72 (K): 2.226 -0.305 0.677 0.038 1.069 -1.398 RESID 73 (T): -2.607 -0.204 -0.576 -0.162 -0.182 0.210 RESID 74 (G): 0.515 ----- -1.930 -2.864 ----- -0.562 RESID 75 (I): -1.743 0.026 -0.088 -1.993 -2.412 0.015 RESID 76 (I): 12.033 -0.855 -1.315 -0.132 -4.984 0.151 RESID 77 (D): 5.072 -0.205 -0.451 -0.387 2.574 -0.106 RESID 78 (Y): -0.224 0.426 0.463 -5.021 -2.467 0.383 RESID 79 (G): 4.836 ----- -1.289 -0.161 ----- 0.886 RESID 80 (I): -1.056 0.196 2.580 -1.155 -1.510 -0.224 RESID 81 (R): 2.727 -0.344 ----- -1.006 -4.465 -0.209 RESID 82 (L): ----- -0.144 0.116 1.214 0.553 -0.468 RESID 83 (N): 0.260 0.095 -0.230 -0.784 -0.348 0.328 RESID 84 (R): 1.707 1.254 0.792 -1.936 -0.094 1.169 RESID 85 (S): 4.860 0.312 -1.142 -1.029 0.519 0.416 RESID 86 (E): -0.873 -0.451 -2.370 0.426 0.498 -0.915 RESID 87 (R): -1.290 0.048 -1.881 -1.376 -0.826 -1.380 RESID 88 (W): -2.046 -0.178 ----- -2.450 1.132 -0.397 RESID 89 (D): 0.118 1.013 -1.216 0.433 -1.062 -0.171 RESID 90 (A): 2.512 0.784 0.574 0.575 1.431 0.432 RESID 91 (Y): 0.046 0.205 -0.388 2.032 -0.905 0.162 RESID 92 (C): 1.336 0.399 -0.190 -6.617 6.740 -0.469 RESID 93 (Y): 0.298 0.135 0.468 -0.605 -1.040 0.712 RESID 94 (N): 2.079 -0.189 ----- -0.609 1.136 0.738 RESID 95 (P): ----- -0.276 0.428 0.186 0.942 ----- RESID 96 (H): -4.502 0.193 -0.886 0.520 -0.978 1.258 RESID 97 (A): 1.227 0.214 -0.003 -1.291 1.581 -0.961 DATA CS_STAT_INFO N RMS: 3.679 ppm Count: 86 Average Difference: -0.030 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 106 Average Difference: -0.021 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.409 ppm Count: 81 Average Difference: 0.179 +/- 1.406 ppm DATA CS_STAT_INFO CA RMS: 1.604 ppm Count: 95 Average Difference: 0.422 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 3.341 ppm Count: 84 Average Difference: -0.548 +/- 3.315 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 89 Average Difference: -0.099 +/- 0.754 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 117.077 5.665 RESID 2 (V): HA 5.257 5.257 4.654 0.603 RESID 2 (V): C 174.533 174.533 174.263 0.270 RESID 2 (V): CA 60.536 60.536 60.656 -0.120 RESID 2 (V): CB 33.278 33.278 33.625 -0.347 RESID 2 (V): H 8.486 8.486 7.399 1.087 RESID 3 (Y): N 120.172 120.172 122.189 -2.017 RESID 3 (Y): HA 4.964 4.964 5.016 -0.052 RESID 3 (Y): C 173.399 173.399 174.683 -1.284 RESID 3 (Y): CA 56.073 56.073 56.401 -0.328 RESID 3 (Y): CB 40.278 40.278 40.493 -0.215 RESID 3 (Y): H 8.715 8.715 8.250 0.465 RESID 4 (H): N 121.237 121.237 122.677 -1.440 RESID 4 (H): HA 4.929 4.929 4.677 0.252 RESID 4 (H): C 172.844 172.844 175.149 -2.305 RESID 4 (H): CA 54.154 54.154 56.375 -2.221 RESID 4 (H): CB 30.961 30.961 30.409 0.552 RESID 4 (H): H 9.414 9.414 8.765 0.649 RESID 5 (R): N 128.770 128.770 127.243 1.527 RESID 5 (R): HA 4.619 4.619 4.547 0.072 RESID 5 (R): C 172.967 172.967 174.333 -1.366 RESID 5 (R): CA 53.177 53.177 54.748 -1.571 RESID 5 (R): CB 33.832 33.832 32.088 1.744 RESID 5 (R): H 8.805 8.805 8.429 0.376 RESID 6 (E): N 121.037 121.037 119.546 1.491 RESID 6 (E): HA 4.490 4.490 4.456 0.034 RESID 6 (E): C 176.264 176.264 175.306 0.958 RESID 6 (E): CA 53.336 53.336 56.205 -2.869 RESID 6 (E): CB 33.133 33.133 31.595 1.538 RESID 6 (E): H 8.232 8.232 8.556 -0.324 RESID 7 (A): N 123.438 123.438 128.141 -4.703 RESID 7 (A): HA 4.215 4.215 4.536 -0.321 RESID 7 (A): C 178.419 178.419 178.032 0.387 RESID 7 (A): CA 52.182 52.182 51.916 0.266 RESID 7 (A): CB 20.128 20.128 19.904 0.224 RESID 7 (A): H 8.756 8.756 8.601 0.155 RESID 8 (R): N 122.559 122.559 119.226 3.333 RESID 8 (R): HA 3.998 3.998 4.164 -0.166 RESID 8 (R): C 177.448 177.448 178.054 -0.606 RESID 8 (R): CA 58.660 58.660 58.055 0.605 RESID 8 (R): CB 29.406 29.406 30.161 -0.755 RESID 8 (R): H 8.945 8.945 8.610 0.335 RESID 9 (S): N 107.309 107.309 114.517 -7.208 RESID 9 (S): HA 4.261 4.261 4.408 -0.147 RESID 9 (S): C 174.411 174.411 174.686 -0.275 RESID 9 (S): CA 58.081 58.081 59.454 -1.373 RESID 9 (S): CB 62.972 62.972 63.862 -0.890 RESID 9 (S): H 7.445 7.445 8.055 -0.610 RESID 10 (G): N 109.574 109.574 109.000 0.574 RESID 10 (G): C 171.580 171.580 172.326 -0.746 RESID 10 (G): CA 44.036 44.036 44.568 -0.532 RESID 10 (G): H 7.379 7.379 7.642 -0.263 RESID 11 (K): N 121.683 121.683 119.282 2.401 RESID 11 (K): HA 3.993 3.993 4.547 -0.554 RESID 11 (K): C 175.995 175.995 176.136 -0.141 RESID 11 (K): CA 57.374 57.374 55.469 1.905 RESID 11 (K): CB 34.009 34.009 34.239 -0.230 RESID 11 (K): H 8.040 8.040 8.233 -0.193 RESID 12 (Y): N 122.956 122.956 115.492 7.464 RESID 12 (Y): HA 3.990 3.990 4.284 -0.294 RESID 12 (Y): C 173.905 173.905 175.755 -1.850 RESID 12 (Y): CA 54.397 54.397 59.798 -5.401 RESID 12 (Y): CB 32.105 32.105 36.266 -4.161 RESID 12 (Y): H 9.830 9.830 8.891 0.939 RESID 13 (K): N 114.683 114.683 117.762 -3.079 RESID 13 (K): HA 4.577 4.577 4.437 0.140 RESID 13 (K): C 176.999 176.999 174.865 2.134 RESID 13 (K): CA 55.014 55.014 55.685 -0.671 RESID 13 (K): CB 35.021 35.021 33.600 1.421 RESID 13 (K): H 8.445 8.445 8.183 0.262 RESID 14 (L): N 123.176 123.176 120.304 2.872 RESID 14 (L): HA 5.122 5.122 4.946 0.176 RESID 14 (L): C 178.304 178.304 176.357 1.947 RESID 14 (L): CA 54.800 54.800 53.601 1.199 RESID 14 (L): CB 43.528 43.528 45.574 -2.046 RESID 14 (L): H 9.479 9.479 7.971 1.508 RESID 15 (T): N 116.144 116.144 118.311 -2.167 RESID 15 (T): HA 5.485 5.485 4.820 0.665 RESID 15 (T): C 174.697 174.697 174.698 -0.001 RESID 15 (T): CA 61.722 61.722 61.569 0.153 RESID 15 (T): CB 70.914 70.914 70.839 0.075 RESID 15 (T): H 8.792 8.792 8.282 0.510 RESID 16 (Y): N 120.594 120.594 124.833 -4.239 RESID 16 (Y): HA 2.375 2.375 3.594 -1.219 RESID 16 (Y): C 176.133 176.133 176.671 -0.538 RESID 16 (Y): CA 61.408 61.408 63.020 -1.611 RESID 16 (Y): CB 36.889 36.889 37.692 -0.803 RESID 16 (Y): H 7.402 7.402 8.432 -1.030 RESID 17 (A): N 118.108 118.108 120.416 -2.308 RESID 17 (A): HA 3.509 3.509 3.809 -0.300 RESID 17 (A): C 181.575 181.575 179.139 2.436 RESID 17 (A): CA 54.732 54.732 55.121 -0.389 RESID 17 (A): CB 18.124 18.124 17.819 0.305 RESID 17 (A): H 8.545 8.545 8.563 -0.018 RESID 18 (E): N 117.696 117.696 119.186 -1.490 RESID 18 (E): HA 3.879 3.879 3.979 -0.100 RESID 18 (E): C 178.624 178.624 178.739 -0.115 RESID 18 (E): CA 58.432 58.432 58.418 0.014 RESID 18 (E): CB 30.814 30.814 29.343 1.471 RESID 18 (E): H 7.327 7.327 7.684 -0.357 RESID 19 (A): N 124.629 124.629 122.172 2.457 RESID 19 (A): HA 3.871 3.871 3.948 -0.077 RESID 19 (A): C 177.371 177.371 179.427 -2.056 RESID 19 (A): CA 54.955 54.955 54.916 0.039 RESID 19 (A): CB 19.893 19.893 18.171 1.722 RESID 19 (A): H 8.744 8.744 8.638 0.106 RESID 20 (K): N 117.842 117.842 118.491 -0.649 RESID 20 (K): HA 3.435 3.435 3.845 -0.410 RESID 20 (K): C 178.017 178.017 179.075 -1.058 RESID 20 (K): CA 60.086 60.086 58.948 1.138 RESID 20 (K): CB 33.186 33.186 32.008 1.178 RESID 20 (K): H 8.188 8.188 7.489 0.699 RESID 21 (A): N 117.564 117.564 122.314 -4.750 RESID 21 (A): HA 4.040 4.040 4.081 -0.041 RESID 21 (A): C 180.598 180.598 178.976 1.622 RESID 21 (A): CA 54.991 54.991 54.824 0.167 RESID 21 (A): CB 18.071 18.071 18.265 -0.194 RESID 21 (A): H 7.382 7.382 7.555 -0.173 RESID 22 (V): N 120.351 120.351 114.722 5.629 RESID 22 (V): HA 3.883 3.883 3.796 0.087 RESID 22 (V): C 177.921 177.921 175.796 2.125 RESID 22 (V): CA 66.242 66.242 65.000 1.242 RESID 22 (V): CB 31.136 31.136 31.280 -0.144 RESID 22 (V): H 8.203 8.203 7.570 0.633 RESID 23 (C): N 116.368 116.368 115.630 0.738 RESID 23 (C): HA 4.352 4.352 4.583 -0.231 RESID 23 (C): C 178.687 178.687 173.844 4.843 RESID 23 (C): CA 55.224 55.224 57.733 -2.509 RESID 23 (C): CB 33.542 33.542 29.682 3.860 RESID 23 (C): H 7.788 7.788 7.525 0.263 RESID 24 (E): N 120.341 120.341 116.713 3.628 RESID 24 (E): HA 4.259 4.259 4.141 0.118 RESID 24 (E): C 180.516 180.516 177.623 2.893 RESID 24 (E): CA 58.412 58.412 58.621 -0.209 RESID 24 (E): CB 28.855 28.855 29.023 -0.168 RESID 24 (E): H 8.196 8.196 8.841 -0.645 RESID 25 (F): N 124.937 124.937 119.352 5.585 RESID 25 (F): HA 4.267 4.267 4.205 0.062 RESID 25 (F): C 177.593 177.593 176.393 1.200 RESID 25 (F): CA 60.845 60.845 60.957 -0.112 RESID 25 (F): CB 39.035 39.035 39.364 -0.329 RESID 25 (F): H 8.946 8.946 8.402 0.544 RESID 26 (E): N 114.486 114.486 117.739 -3.253 RESID 26 (E): HA 4.090 4.090 4.257 -0.167 RESID 26 (E): C 175.712 175.712 176.919 -1.207 RESID 26 (E): CA 56.249 56.249 56.188 0.061 RESID 26 (E): CB 29.418 29.418 29.434 -0.016 RESID 26 (E): H 7.359 7.359 8.482 -1.123 RESID 27 (G): N 106.503 106.503 108.497 -1.994 RESID 27 (G): C 174.107 174.107 173.642 0.465 RESID 27 (G): CA 45.426 45.426 44.986 0.440 RESID 27 (G): H 7.695 7.695 7.731 -0.036 RESID 28 (G): N 109.515 109.515 109.130 0.385 RESID 28 (G): C 172.079 172.079 172.839 -0.760 RESID 28 (G): CA 43.788 43.788 44.260 -0.472 RESID 28 (G): H 7.745 7.745 7.889 -0.144 RESID 29 (H): N 116.220 116.220 115.502 0.718 RESID 29 (H): HA 4.865 4.865 4.788 0.077 RESID 29 (H): C 174.118 174.118 173.572 0.546 RESID 29 (H): CA 54.169 54.169 54.959 -0.790 RESID 29 (H): CB 33.436 33.436 30.872 2.564 RESID 29 (H): H 8.412 8.412 8.147 0.265 RESID 30 (L): N 124.046 124.046 120.448 3.598 RESID 30 (L): HA 4.912 4.912 4.510 0.402 RESID 30 (L): C 178.158 178.158 177.389 0.769 RESID 30 (L): CA 56.817 56.817 54.533 2.284 RESID 30 (L): CB 42.534 42.534 42.591 -0.057 RESID 30 (L): H 9.399 9.399 8.520 0.879 RESID 31 (A): N 126.730 126.730 126.520 0.210 RESID 31 (A): HA 4.403 4.403 4.101 0.302 RESID 31 (A): C 176.879 176.879 176.502 0.377 RESID 31 (A): CA 52.006 52.006 52.663 -0.657 RESID 31 (A): CB 19.593 19.593 19.248 0.345 RESID 31 (A): H 9.331 9.331 8.141 1.190 RESID 32 (T): N 111.206 111.206 117.619 -6.413 RESID 32 (T): HA 4.528 4.528 4.639 -0.111 RESID 32 (T): C 174.899 174.899 174.473 0.426 RESID 32 (T): CA 59.818 59.818 60.721 -0.903 RESID 32 (T): CB 70.949 70.949 71.575 -0.626 RESID 32 (T): H 8.511 8.511 8.188 0.323 RESID 33 (Y): N 121.971 121.971 127.139 -5.168 RESID 33 (Y): HA 3.745 3.745 4.121 -0.376 RESID 33 (Y): C 176.176 176.176 176.467 -0.291 RESID 33 (Y): CA 62.320 62.320 61.979 0.341 RESID 33 (Y): CB 38.737 38.737 38.266 0.471 RESID 33 (Y): H 8.623 8.623 9.059 -0.436 RESID 34 (K): N 116.509 116.509 119.428 -2.919 RESID 34 (K): HA 3.905 3.905 3.856 0.049 RESID 34 (K): C 180.207 180.207 177.864 2.343 RESID 34 (K): CA 59.854 59.854 58.889 0.965 RESID 34 (K): CB 32.743 32.743 31.980 0.763 RESID 34 (K): H 8.284 8.284 8.041 0.243 RESID 35 (Q): N 119.270 119.270 117.182 2.088 RESID 35 (Q): HA 3.822 3.822 4.086 -0.264 RESID 35 (Q): C 179.050 179.050 178.376 0.674 RESID 35 (Q): CA 58.402 58.402 57.978 0.423 RESID 35 (Q): CB 26.715 26.715 27.790 -1.075 RESID 35 (Q): H 7.747 7.747 8.003 -0.256 RESID 36 (L): N 122.992 122.992 121.274 1.718 RESID 36 (L): HA 3.891 3.891 3.808 0.083 RESID 36 (L): C 177.812 177.812 178.203 -0.391 RESID 36 (L): CA 58.166 58.166 57.476 0.690 RESID 36 (L): CB 41.981 41.981 41.589 0.392 RESID 36 (L): H 8.473 8.473 8.549 -0.076 RESID 37 (E): N 120.512 120.512 119.474 1.038 RESID 37 (E): HA 4.244 4.244 3.804 0.440 RESID 37 (E): C 177.984 177.984 178.128 -0.144 RESID 37 (E): CA 58.018 58.018 59.152 -1.134 RESID 37 (E): CB 28.236 28.236 28.367 -0.131 RESID 37 (E): H 8.526 8.526 7.747 0.779 RESID 38 (A): N 121.256 121.256 120.156 1.100 RESID 38 (A): HA 3.995 3.995 4.297 -0.302 RESID 38 (A): C 180.513 180.513 178.304 2.209 RESID 38 (A): CA 54.968 54.968 53.740 1.228 RESID 38 (A): CB 17.792 17.792 18.339 -0.547 RESID 38 (A): H 7.806 7.806 7.475 0.331 RESID 39 (A): N 120.185 120.185 121.144 -0.959 RESID 39 (A): HA 4.164 4.164 4.274 -0.110 RESID 39 (A): C 180.063 180.063 179.971 0.092 RESID 39 (A): CA 54.064 54.064 54.019 0.045 RESID 39 (A): CB 17.883 17.883 18.669 -0.786 RESID 39 (A): H 7.495 7.495 7.724 -0.229 RESID 40 (R): N 124.604 124.604 119.004 5.600 RESID 40 (R): HA 4.658 4.658 4.201 0.457 RESID 40 (R): C 180.610 180.610 178.599 2.011 RESID 40 (R): CA 58.559 58.559 58.559 0.000 RESID 40 (R): CB 30.707 30.707 29.853 0.854 RESID 40 (R): H 8.789 8.789 8.547 0.242 RESID 41 (K): N 117.810 117.810 118.920 -1.110 RESID 41 (K): HA 3.925 3.925 4.135 -0.210 RESID 41 (K): C 178.134 178.134 177.917 0.217 RESID 41 (K): CA 59.409 59.409 58.768 0.641 RESID 41 (K): CB 32.786 32.786 32.193 0.593 RESID 41 (K): H 8.267 8.267 7.586 0.681 RESID 42 (I): N 110.889 110.889 117.799 -6.910 RESID 42 (I): HA 4.581 4.581 4.247 0.334 RESID 42 (I): C 176.527 176.527 176.729 -0.202 RESID 42 (I): CA 60.751 60.751 59.765 0.986 RESID 42 (I): CB 37.739 37.739 36.002 1.737 RESID 42 (I): H 7.263 7.263 7.764 -0.501 RESID 43 (G): N 108.366 108.366 108.788 -0.422 RESID 43 (G): C 173.880 173.880 174.366 -0.486 RESID 43 (G): CA 45.585 45.585 45.784 -0.199 RESID 43 (G): H 7.816 7.816 7.775 0.041 RESID 44 (F): N 125.650 125.650 119.638 6.012 RESID 44 (F): HA 4.510 4.510 4.330 0.180 RESID 44 (F): C 171.183 171.183 175.174 -3.991 RESID 44 (F): CA 59.012 59.012 59.428 -0.416 RESID 44 (F): CB 39.986 39.986 40.060 -0.074 RESID 44 (F): H 8.003 8.003 7.487 0.516 RESID 45 (H): N 126.999 126.999 126.937 0.062 RESID 45 (H): HA 4.728 4.728 4.839 -0.111 RESID 45 (H): C 175.134 175.134 173.869 1.265 RESID 45 (H): CA 55.539 55.539 55.468 0.071 RESID 45 (H): CB 34.586 34.586 31.242 3.344 RESID 45 (H): H 7.326 7.326 8.201 -0.875 RESID 46 (V): N 126.425 126.425 123.903 2.522 RESID 46 (V): HA 3.665 3.665 4.148 -0.483 RESID 46 (V): CA 61.647 61.647 61.275 0.372 RESID 46 (V): CB 35.141 35.141 33.402 1.739 RESID 46 (V): H 8.147 8.147 8.117 0.030 RESID 47 (C): N 127.308 127.308 128.363 -1.055 RESID 47 (C): HA 4.470 4.470 4.751 -0.281 RESID 47 (C): C 172.533 172.533 174.480 -1.947 RESID 47 (C): CA 55.259 55.259 58.304 -3.045 RESID 47 (C): CB 44.867 44.867 24.571 20.296 RESID 47 (C): H 8.675 8.675 8.691 -0.016 RESID 48 (A): N 120.376 120.376 128.726 -8.350 RESID 48 (A): HA 4.278 4.278 4.882 -0.604 RESID 48 (A): C 173.936 173.936 176.213 -2.277 RESID 48 (A): CA 51.286 51.286 51.551 -0.265 RESID 48 (A): CB 19.831 19.831 21.848 -2.017 RESID 48 (A): H 6.500 6.500 7.658 -1.158 RESID 49 (A): N 130.715 130.715 127.340 3.375 RESID 49 (A): HA 3.834 3.834 4.418 -0.584 RESID 49 (A): C 176.061 176.061 176.246 -0.185 RESID 49 (A): CA 53.466 53.466 51.198 2.268 RESID 49 (A): CB 18.332 18.332 19.807 -1.475 RESID 49 (A): H 8.424 8.424 9.130 -0.706 RESID 50 (G): N 107.085 107.085 109.146 -2.061 RESID 50 (G): C 170.793 170.793 171.948 -1.155 RESID 50 (G): CA 43.792 43.792 44.304 -0.512 RESID 50 (G): H 8.746 8.746 7.902 0.844 RESID 51 (W): N 121.565 121.565 121.580 -0.015 RESID 51 (W): HA 4.960 4.960 4.932 0.028 RESID 51 (W): C 174.095 174.095 175.259 -1.164 RESID 51 (W): CA 58.852 58.852 55.365 3.487 RESID 51 (W): CB 32.034 32.034 31.476 0.558 RESID 51 (W): H 8.596 8.596 8.094 0.502 RESID 52 (M): N 118.713 118.713 123.221 -4.508 RESID 52 (M): HA 4.945 4.945 5.230 -0.285 RESID 52 (M): C 174.575 174.575 176.597 -2.022 RESID 52 (M): CA 54.277 54.277 53.204 1.073 RESID 52 (M): CB 39.146 39.146 33.942 5.204 RESID 52 (M): H 9.116 9.116 8.524 0.592 RESID 53 (A): N 120.116 120.116 122.620 -2.504 RESID 53 (A): HA 4.186 4.186 4.271 -0.085 RESID 53 (A): C 178.250 178.250 178.134 0.116 RESID 53 (A): CA 53.791 53.791 53.464 0.327 RESID 53 (A): CB 19.462 19.462 19.398 0.064 RESID 53 (A): H 8.517 8.517 8.432 0.085 RESID 54 (K): N 112.641 112.641 117.363 -4.722 RESID 54 (K): HA 3.857 3.857 3.986 -0.129 RESID 54 (K): C 175.913 175.913 176.050 -0.137 RESID 54 (K): CA 57.608 57.608 56.831 0.777 RESID 54 (K): CB 29.796 29.796 30.038 -0.242 RESID 54 (K): H 8.866 8.866 9.106 -0.240 RESID 55 (G): N 104.227 104.227 103.208 1.019 RESID 55 (G): C 173.820 173.820 174.752 -0.932 RESID 55 (G): CA 45.933 45.933 45.629 0.304 RESID 55 (G): H 8.239 8.239 8.267 -0.028 RESID 56 (R): N 122.045 122.045 118.228 3.817 RESID 56 (R): HA 4.771 4.771 4.476 0.295 RESID 56 (R): C 173.828 173.828 174.415 -0.587 RESID 56 (R): CA 55.010 55.010 56.142 -1.132 RESID 56 (R): CB 31.939 31.939 32.355 -0.416 RESID 56 (R): H 6.825 6.825 7.751 -0.926 RESID 57 (V): N 122.581 122.581 119.197 3.384 RESID 57 (V): HA 4.632 4.632 4.427 0.205 RESID 57 (V): C 173.775 173.775 173.466 0.309 RESID 57 (V): CA 59.946 59.946 60.461 -0.515 RESID 57 (V): CB 35.191 35.191 34.857 0.334 RESID 57 (V): H 7.084 7.084 8.450 -1.366 RESID 58 (G): N 112.994 112.994 113.405 -0.411 RESID 58 (G): C 171.431 171.431 172.717 -1.286 RESID 58 (G): CA 46.285 46.285 44.604 1.681 RESID 58 (G): H 8.112 8.112 7.979 0.133 RESID 59 (Y): N 111.540 111.540 116.114 -4.574 RESID 59 (Y): HA 4.337 4.337 4.930 -0.593 RESID 59 (Y): CA 55.972 55.972 54.836 1.136 RESID 59 (Y): CB 34.363 34.363 38.210 -3.847 RESID 59 (Y): H 7.796 7.796 7.609 0.186 RESID 60 (P): HA 4.497 4.497 4.571 -0.074 RESID 60 (P): CA 62.231 62.231 63.182 -0.951 RESID 60 (P): CB 33.314 33.314 32.372 0.942 RESID 61 (I): HA 4.444 4.444 4.540 -0.096 RESID 61 (I): CA 56.601 56.601 60.804 -4.203 RESID 61 (I): CB 38.417 38.417 38.886 -0.469 RESID 62 (V): HA 3.935 3.935 3.952 -0.017 RESID 62 (V): CA 64.377 64.377 63.739 0.638 RESID 62 (V): CB 34.087 34.087 32.019 2.068 RESID 62 (V): H 11.229 11.229 8.181 3.048 RESID 63 (K): N 122.578 122.578 119.329 3.249 RESID 63 (K): HA 4.753 4.753 4.601 0.152 RESID 63 (K): CA 52.473 52.473 53.363 -0.890 RESID 63 (K): CB 32.983 32.983 33.421 -0.438 RESID 63 (K): H 7.501 7.501 7.716 -0.215 RESID 64 (P): HA 4.362 4.362 4.321 0.041 RESID 64 (P): CA 63.124 63.124 63.145 -0.021 RESID 64 (P): CB 32.121 32.121 32.184 -0.063 RESID 65 (G): CA 45.512 45.512 43.097 2.415 RESID 65 (G): H 8.377 8.377 8.119 0.258 RESID 66 (P): HA 4.010 4.010 4.323 -0.313 RESID 66 (P): C 177.072 177.072 177.598 -0.526 RESID 66 (P): CA 64.765 64.765 64.597 0.168 RESID 66 (P): CB 32.121 32.121 32.255 -0.134 RESID 67 (N): N 114.419 114.419 117.879 -3.460 RESID 67 (N): HA 4.995 4.995 4.577 0.418 RESID 67 (N): C 173.872 173.872 175.140 -1.268 RESID 67 (N): CA 52.349 52.349 53.630 -1.281 RESID 67 (N): CB 38.955 38.955 37.782 1.173 RESID 67 (N): H 8.330 8.330 8.527 -0.197 RESID 68 (C): N 118.995 118.995 114.778 4.217 RESID 68 (C): HA 5.034 5.034 4.699 0.335 RESID 68 (C): CA 54.247 54.247 58.421 -4.174 RESID 68 (C): CB 44.260 44.260 28.200 16.060 RESID 68 (C): H 7.327 7.327 7.679 -0.352 RESID 70 (F): HA 4.305 4.305 4.480 -0.175 RESID 70 (F): CA 58.889 58.889 57.863 1.026 RESID 70 (F): CB 36.557 36.557 40.473 -3.916 RESID 71 (G): N 105.368 105.368 110.753 -5.385 RESID 71 (G): CA 46.043 46.043 45.451 0.592 RESID 71 (G): H 7.339 7.339 7.674 -0.335 RESID 72 (K): N 120.404 120.404 121.162 -0.758 RESID 72 (K): HA 4.264 4.264 4.468 -0.204 RESID 72 (K): C 175.440 175.440 175.847 -0.407 RESID 72 (K): CA 56.413 56.413 56.667 -0.254 RESID 72 (K): CB 33.686 33.686 33.453 0.233 RESID 72 (K): H 6.946 6.946 8.283 -1.337 RESID 73 (T): N 110.334 110.334 109.865 0.469 RESID 73 (T): HA 4.233 4.233 4.731 -0.498 RESID 73 (T): C 173.774 173.774 174.200 -0.426 RESID 73 (T): CA 60.879 60.879 60.235 0.644 RESID 73 (T): CB 70.841 70.841 71.799 -0.958 RESID 73 (T): H 7.911 7.911 7.967 -0.056 RESID 74 (G): N 109.589 109.589 110.971 -1.382 RESID 74 (G): C 172.715 172.715 172.930 -0.215 RESID 74 (G): CA 43.404 43.404 44.606 -1.202 RESID 74 (G): H 7.904 7.904 8.042 -0.138 RESID 75 (I): N 120.787 120.787 124.435 -3.648 RESID 75 (I): HA 4.221 4.221 4.249 -0.028 RESID 75 (I): C 176.249 176.249 175.547 0.702 RESID 75 (I): CA 59.422 59.422 60.875 -1.453 RESID 75 (I): CB 36.008 36.008 38.330 -2.322 RESID 75 (I): H 8.265 8.265 8.303 -0.038 RESID 76 (I): N 134.542 134.542 129.546 4.996 RESID 76 (I): HA 3.587 3.587 3.959 -0.372 RESID 76 (I): C 173.769 173.769 174.101 -0.332 RESID 76 (I): CA 59.599 59.599 58.782 0.817 RESID 76 (I): CB 33.139 33.139 35.827 -2.688 RESID 76 (I): H 8.660 8.660 8.523 0.137 RESID 77 (D): N 126.213 126.213 127.003 -0.790 RESID 77 (D): HA 4.790 4.790 4.555 0.235 RESID 77 (D): C 176.390 176.390 174.533 1.857 RESID 77 (D): CA 52.927 52.927 52.631 0.296 RESID 77 (D): CB 44.224 44.224 42.717 1.507 RESID 77 (D): H 7.925 7.925 7.897 0.028 RESID 78 (Y): N 126.424 126.424 122.070 4.354 RESID 78 (Y): HA 4.780 4.780 4.588 0.192 RESID 78 (Y): C 177.025 177.025 176.091 0.934 RESID 78 (Y): CA 54.257 54.257 57.196 -2.938 RESID 78 (Y): CB 36.513 36.513 42.288 -5.775 RESID 78 (Y): H 9.313 9.313 8.062 1.251 RESID 79 (G): N 110.776 110.776 110.414 0.362 RESID 79 (G): C 172.389 172.389 174.032 -1.643 RESID 79 (G): CA 44.317 44.317 45.713 -1.396 RESID 79 (G): H 8.880 8.880 8.639 0.241 RESID 80 (I): N 117.437 117.437 120.242 -2.805 RESID 80 (I): HA 3.897 3.897 4.241 -0.344 RESID 80 (I): C 177.495 177.495 175.054 2.441 RESID 80 (I): CA 61.293 61.293 60.836 0.457 RESID 80 (I): CB 36.412 36.412 39.555 -3.143 RESID 80 (I): H 8.189 8.189 7.652 0.537 RESID 81 (R): N 128.585 128.585 127.590 0.995 RESID 81 (R): HA 4.367 4.367 4.346 0.021 RESID 81 (R): CA 52.745 52.745 56.047 -3.302 RESID 81 (R): CB 27.133 27.133 31.090 -3.957 RESID 81 (R): H 8.367 8.367 8.766 -0.399 RESID 82 (L): HA 4.145 4.145 4.286 -0.141 RESID 82 (L): C 177.546 177.546 177.430 0.116 RESID 82 (L): CA 56.857 56.857 55.881 0.976 RESID 82 (L): CB 42.266 42.266 41.854 0.412 RESID 82 (L): H 8.226 8.226 8.577 -0.351 RESID 83 (N): N 115.779 115.779 116.866 -1.087 RESID 83 (N): HA 4.913 4.913 4.741 0.172 RESID 83 (N): C 175.764 175.764 176.236 -0.472 RESID 83 (N): CA 51.627 51.627 52.611 -0.984 RESID 83 (N): CB 37.505 37.505 36.950 0.555 RESID 83 (N): H 8.628 8.628 8.583 0.045 RESID 84 (R): N 121.554 121.554 120.003 1.551 RESID 84 (R): HA 4.637 4.637 4.207 0.430 RESID 84 (R): C 177.197 177.197 176.486 0.711 RESID 84 (R): CA 56.695 56.695 58.673 -1.978 RESID 84 (R): CB 29.361 29.361 29.480 -0.119 RESID 84 (R): H 8.593 8.593 7.970 0.623 RESID 85 (S): N 116.623 116.623 112.232 4.391 RESID 85 (S): HA 4.628 4.628 4.528 0.100 RESID 85 (S): C 174.403 174.403 174.754 -0.351 RESID 85 (S): CA 58.827 58.827 59.333 -0.506 RESID 85 (S): CB 62.996 62.996 63.597 -0.601 RESID 85 (S): H 8.567 8.567 8.128 0.439 RESID 86 (E): N 121.171 121.171 121.200 -0.029 RESID 86 (E): HA 3.864 3.864 4.450 -0.586 RESID 86 (E): C 174.422 174.422 175.197 -0.775 RESID 86 (E): CA 57.520 57.520 55.876 1.645 RESID 86 (E): CB 31.292 31.292 31.250 0.042 RESID 86 (E): H 7.219 7.219 8.416 -1.197 RESID 87 (R): N 118.124 118.124 118.233 -0.109 RESID 87 (R): HA 4.687 4.687 4.768 -0.081 RESID 87 (R): C 173.408 173.408 174.734 -1.326 RESID 87 (R): CA 54.387 54.387 55.597 -1.210 RESID 87 (R): CB 31.544 31.544 33.962 -2.418 RESID 87 (R): H 7.263 7.263 8.167 -0.904 RESID 88 (W): N 121.383 121.383 120.336 1.047 RESID 88 (W): HA 4.899 4.899 4.543 0.356 RESID 88 (W): CA 54.508 54.508 57.054 -2.546 RESID 88 (W): CB 33.610 33.610 31.287 2.323 RESID 88 (W): H 8.811 8.811 9.308 -0.497 RESID 89 (D): N 119.285 119.285 120.524 -1.239 RESID 89 (D): HA 5.602 5.602 4.397 1.205 RESID 89 (D): C 173.648 173.648 174.330 -0.682 RESID 89 (D): CA 54.558 54.558 53.504 1.054 RESID 89 (D): CB 40.438 40.438 41.682 -1.244 RESID 89 (D): H 8.552 8.552 7.986 0.566 RESID 90 (A): N 121.014 121.014 117.906 3.108 RESID 90 (A): HA 5.095 5.095 4.160 0.935 RESID 90 (A): C 175.076 175.076 174.477 0.599 RESID 90 (A): CA 52.089 52.089 51.408 0.681 RESID 90 (A): CB 23.118 23.118 21.032 2.086 RESID 90 (A): H 8.449 8.449 7.594 0.855 RESID 91 (Y): N 118.243 118.243 118.688 -0.445 RESID 91 (Y): HA 5.072 5.072 4.831 0.241 RESID 91 (Y): C 174.671 174.671 174.984 -0.313 RESID 91 (Y): CA 58.787 58.787 56.811 1.976 RESID 91 (Y): CB 40.686 40.686 40.459 0.227 RESID 91 (Y): H 8.421 8.421 8.335 0.086 RESID 92 (C): N 119.931 119.931 120.304 -0.373 RESID 92 (C): HA 5.263 5.263 5.149 0.114 RESID 92 (C): C 172.698 172.698 172.979 -0.281 RESID 92 (C): CA 50.601 50.601 57.169 -6.568 RESID 92 (C): CB 37.818 37.818 30.948 6.870 RESID 92 (C): H 8.459 8.459 9.063 -0.604 RESID 93 (Y): N 120.805 120.805 119.583 1.222 RESID 93 (Y): HA 4.903 4.903 4.673 0.230 RESID 93 (Y): C 173.902 173.902 172.798 1.104 RESID 93 (Y): CA 57.096 57.096 57.902 -0.806 RESID 93 (Y): CB 41.665 41.665 41.682 -0.017 RESID 93 (Y): H 9.410 9.410 8.241 1.169 RESID 94 (N): N 124.511 124.511 122.143 2.368 RESID 94 (N): HA 4.774 4.774 4.868 -0.094 RESID 94 (N): CA 49.599 49.599 51.223 -1.624 RESID 94 (N): CB 41.642 41.642 39.620 2.022 RESID 94 (N): H 7.832 7.832 7.515 0.317 RESID 95 (P): HA 4.141 4.141 4.032 0.109 RESID 95 (P): C 176.345 176.345 176.591 -0.246 RESID 95 (P): CA 63.800 63.800 62.997 0.803 RESID 95 (P): CB 32.046 32.046 32.148 -0.102 RESID 96 (H): N 116.009 116.009 120.666 -4.657 RESID 96 (H): HA 4.623 4.623 4.157 0.466 RESID 96 (H): C 173.999 173.999 174.772 -0.773 RESID 96 (H): CA 55.046 55.046 57.972 -2.926 RESID 96 (H): CB 28.821 28.821 28.006 0.815 RESID 96 (H): H 8.354 8.354 8.563 -0.209 RESID 97 (A): N 123.775 123.775 126.728 -2.953 RESID 97 (A): HA 4.269 4.269 4.402 -0.133 RESID 97 (A): C 176.350 176.350 176.207 0.143 RESID 97 (A): CA 51.796 51.796 52.577 -0.781 RESID 97 (A): CB 19.648 19.648 20.853 -1.205 RESID 97 (A): H 7.387 7.387 8.602 -1.215 N HA C CA CB H RESID 3 (Y): -2.017 -0.052 -1.284 -0.328 -0.215 0.465 RESID 4 (H): -1.440 0.252 -2.305 -2.221 0.552 0.649 RESID 5 (R): 1.527 0.072 -1.366 -1.571 1.744 0.376 RESID 6 (E): 1.491 0.034 0.958 -2.869 1.538 -0.324 RESID 7 (A): -4.703 -0.321 0.387 0.266 0.224 0.155 RESID 8 (R): 3.333 -0.166 -0.606 0.605 -0.755 0.335 RESID 9 (S): -7.208 -0.147 -0.275 -1.373 -0.890 -0.610 RESID 10 (G): 0.574 ----- -0.746 -0.532 ----- -0.263 RESID 11 (K): 2.401 -0.554 -0.141 1.905 -0.230 -0.193 RESID 12 (Y): 7.464 -0.294 -1.850 -5.401 -4.161 0.939 RESID 13 (K): -3.079 0.140 2.134 -0.671 1.421 0.262 RESID 14 (L): 2.872 0.176 1.947 1.199 -2.046 1.508 RESID 15 (T): -2.167 0.665 -0.001 0.153 0.075 0.510 RESID 16 (Y): -4.239 -1.219 -0.538 -1.611 -0.803 -1.030 RESID 17 (A): -2.308 -0.300 2.436 -0.389 0.305 -0.018 RESID 18 (E): -1.490 -0.100 -0.115 0.014 1.471 -0.357 RESID 19 (A): 2.457 -0.077 -2.056 0.039 1.722 0.106 RESID 20 (K): -0.649 -0.410 -1.058 1.138 1.178 0.699 RESID 21 (A): -4.750 -0.041 1.622 0.167 -0.194 -0.173 RESID 22 (V): 5.629 0.087 2.125 1.242 -0.144 0.633 RESID 23 (C): 0.738 -0.231 4.843 -2.509 3.860 0.263 RESID 24 (E): 3.628 0.118 2.893 -0.209 -0.168 -0.645 RESID 25 (F): 5.585 0.062 1.200 -0.112 -0.329 0.544 RESID 26 (E): -3.253 -0.167 -1.207 0.061 -0.016 -1.123 RESID 27 (G): -1.994 ----- 0.465 0.440 ----- -0.036 RESID 28 (G): 0.385 ----- -0.760 -0.472 ----- -0.144 RESID 29 (H): 0.718 0.077 0.546 -0.790 2.564 0.265 RESID 30 (L): 3.598 0.402 0.769 2.284 -0.057 0.879 RESID 31 (A): 0.210 0.302 0.377 -0.657 0.345 1.190 RESID 32 (T): -6.413 -0.111 0.426 -0.903 -0.626 0.323 RESID 33 (Y): -5.168 -0.376 -0.291 0.341 0.471 -0.436 RESID 34 (K): -2.919 0.049 2.343 0.965 0.763 0.243 RESID 35 (Q): 2.088 -0.264 0.674 0.423 -1.075 -0.256 RESID 36 (L): 1.718 0.083 -0.391 0.690 0.392 -0.076 RESID 37 (E): 1.038 0.440 -0.144 -1.134 -0.131 0.779 RESID 38 (A): 1.100 -0.302 2.209 1.228 -0.547 0.331 RESID 39 (A): -0.959 -0.110 0.092 0.045 -0.786 -0.229 RESID 40 (R): 5.600 0.457 2.011 0.000 0.854 0.242 RESID 41 (K): -1.110 -0.210 0.217 0.641 0.593 0.681 RESID 42 (I): -6.910 0.334 -0.202 0.986 1.737 -0.501 RESID 43 (G): -0.422 ----- -0.486 -0.199 ----- 0.041 RESID 44 (F): 6.012 0.180 -3.991 -0.416 -0.074 0.516 RESID 45 (H): 0.062 -0.111 1.265 0.071 3.344 -0.875 RESID 46 (V): 2.522 -0.483 ----- 0.372 1.739 0.030 RESID 47 (C): -1.055 -0.281 -1.947 -3.045 20.296 -0.016 RESID 48 (A): -8.350 -0.604 -2.277 -0.265 -2.017 -1.158 RESID 49 (A): 3.375 -0.584 -0.185 2.268 -1.475 -0.706 RESID 50 (G): -2.061 ----- -1.155 -0.512 ----- 0.844 RESID 51 (W): -0.015 0.028 -1.164 3.487 0.558 0.502 RESID 52 (M): -4.508 -0.285 -2.022 1.073 5.204 0.592 RESID 53 (A): -2.504 -0.085 0.116 0.327 0.064 0.085 RESID 54 (K): -4.722 -0.129 -0.137 0.777 -0.242 -0.240 RESID 55 (G): 1.019 ----- -0.932 0.304 ----- -0.028 RESID 56 (R): 3.817 0.295 -0.587 -1.132 -0.416 -0.926 RESID 57 (V): 3.384 0.205 0.309 -0.515 0.334 -1.366 RESID 58 (G): -0.411 ----- -1.286 1.681 ----- 0.133 RESID 59 (Y): -4.574 -0.593 ----- 1.136 -3.847 0.186 RESID 60 (P): ----- -0.074 ----- -0.951 0.942 ----- RESID 61 (I): ----- -0.096 ----- -4.203 -0.469 ----- RESID 62 (V): ----- -0.017 ----- 0.638 2.068 3.048 RESID 63 (K): 3.249 0.152 ----- -0.890 -0.438 -0.215 RESID 64 (P): ----- 0.041 ----- -0.021 -0.063 ----- RESID 65 (G): ----- ----- ----- 2.415 ----- 0.258 RESID 66 (P): ----- -0.313 -0.526 0.168 -0.134 ----- RESID 67 (N): -3.460 0.418 -1.268 -1.281 1.173 -0.197 RESID 68 (C): 4.217 0.335 ----- -4.174 16.060 -0.352 RESID 70 (F): ----- -0.175 ----- 1.026 -3.916 ----- RESID 71 (G): -5.385 ----- ----- 0.592 ----- -0.335 RESID 72 (K): -0.758 -0.204 -0.407 -0.254 0.233 -1.337 RESID 73 (T): 0.469 -0.498 -0.426 0.644 -0.958 -0.056 RESID 74 (G): -1.382 ----- -0.215 -1.202 ----- -0.138 RESID 75 (I): -3.648 -0.028 0.702 -1.453 -2.322 -0.038 RESID 76 (I): 4.996 -0.372 -0.332 0.817 -2.688 0.137 RESID 77 (D): -0.790 0.235 1.857 0.296 1.507 0.028 RESID 78 (Y): 4.354 0.192 0.934 -2.938 -5.775 1.251 RESID 79 (G): 0.362 ----- -1.643 -1.396 ----- 0.241 RESID 80 (I): -2.805 -0.344 2.441 0.457 -3.143 0.537 RESID 81 (R): 0.995 0.021 ----- -3.302 -3.957 -0.399 RESID 82 (L): ----- -0.141 0.116 0.976 0.412 -0.351 RESID 83 (N): -1.087 0.172 -0.472 -0.984 0.555 0.045 RESID 84 (R): 1.551 0.430 0.711 -1.978 -0.119 0.623 RESID 85 (S): 4.391 0.100 -0.351 -0.506 -0.601 0.439 RESID 86 (E): -0.029 -0.586 -0.775 1.645 0.042 -1.197 RESID 87 (R): -0.109 -0.081 -1.326 -1.210 -2.418 -0.904 RESID 88 (W): 1.047 0.356 ----- -2.546 2.323 -0.497 RESID 89 (D): -1.239 1.205 -0.682 1.054 -1.244 0.566 RESID 90 (A): 3.108 0.935 0.599 0.681 2.086 0.855 RESID 91 (Y): -0.445 0.241 -0.313 1.976 0.227 0.086 RESID 92 (C): -0.373 0.114 -0.281 -6.568 6.870 -0.604 RESID 93 (Y): 1.222 0.230 1.104 -0.806 -0.017 1.169 RESID 94 (N): 2.368 -0.094 ----- -1.624 2.022 0.317 RESID 95 (P): ----- 0.109 -0.246 0.803 -0.102 ----- RESID 96 (H): -4.657 0.466 -0.773 -2.926 0.815 -0.209 RESID 97 (A): -2.953 -0.133 0.143 -0.781 -1.205 -1.215 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 86 Average Difference: 0.095 +/- 3.389 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 106 Average Difference: 0.009 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 81 Average Difference: 0.004 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 1.668 ppm Count: 95 Average Difference: 0.331 +/- 1.644 ppm DATA CS_STAT_INFO CB RMS: 3.396 ppm Count: 84 Average Difference: -0.470 +/- 3.384 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 89 Average Difference: -0.070 +/- 0.694 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 123.921 -1.179 RESID 2 (V): HA 5.257 5.257 5.028 0.229 RESID 2 (V): C 174.533 174.533 174.947 -0.414 RESID 2 (V): CA 60.536 60.536 61.952 -1.416 RESID 2 (V): CB 33.278 33.278 33.002 0.276 RESID 2 (V): H 8.486 8.486 8.087 0.399 RESID 3 (Y): N 120.172 120.172 124.235 -4.063 RESID 3 (Y): HA 4.964 4.964 4.882 0.082 RESID 3 (Y): C 173.399 173.399 173.729 -0.330 RESID 3 (Y): CA 56.073 56.073 55.570 0.503 RESID 3 (Y): CB 40.278 40.278 40.014 0.264 RESID 3 (Y): H 8.715 8.715 7.981 0.734 RESID 4 (H): N 121.237 121.237 120.751 0.486 RESID 4 (H): HA 4.929 4.929 4.936 -0.007 RESID 4 (H): C 172.844 172.844 175.635 -2.791 RESID 4 (H): CA 54.154 54.154 56.189 -2.035 RESID 4 (H): CB 30.961 30.961 30.279 0.682 RESID 4 (H): H 9.414 9.414 8.343 1.071 RESID 5 (R): N 128.770 128.770 124.955 3.815 RESID 5 (R): HA 4.619 4.619 4.654 -0.035 RESID 5 (R): C 172.967 172.967 175.502 -2.535 RESID 5 (R): CA 53.177 53.177 55.345 -2.168 RESID 5 (R): CB 33.832 33.832 32.087 1.745 RESID 5 (R): H 8.805 8.805 8.570 0.235 RESID 6 (E): N 121.037 121.037 122.843 -1.806 RESID 6 (E): HA 4.490 4.490 4.598 -0.108 RESID 6 (E): C 176.264 176.264 175.618 0.646 RESID 6 (E): CA 53.336 53.336 56.211 -2.875 RESID 6 (E): CB 33.133 33.133 31.137 1.996 RESID 6 (E): H 8.232 8.232 8.545 -0.313 RESID 7 (A): N 123.438 123.438 127.807 -4.369 RESID 7 (A): HA 4.215 4.215 4.420 -0.205 RESID 7 (A): C 178.419 178.419 177.557 0.862 RESID 7 (A): CA 52.182 52.182 52.357 -0.175 RESID 7 (A): CB 20.128 20.128 19.798 0.330 RESID 7 (A): H 8.756 8.756 8.444 0.312 RESID 8 (R): N 122.559 122.559 118.707 3.852 RESID 8 (R): HA 3.998 3.998 4.070 -0.072 RESID 8 (R): C 177.448 177.448 177.080 0.368 RESID 8 (R): CA 58.660 58.660 58.373 0.286 RESID 8 (R): CB 29.406 29.406 30.307 -0.901 RESID 8 (R): H 8.945 8.945 8.570 0.375 RESID 9 (S): N 107.309 107.309 112.722 -5.413 RESID 9 (S): HA 4.261 4.261 4.394 -0.133 RESID 9 (S): C 174.411 174.411 174.032 0.379 RESID 9 (S): CA 58.081 58.081 58.203 -0.122 RESID 9 (S): CB 62.972 62.972 63.816 -0.843 RESID 9 (S): H 7.445 7.445 7.881 -0.436 RESID 10 (G): N 109.574 109.574 109.703 -0.129 RESID 10 (G): C 171.580 171.580 174.099 -2.519 RESID 10 (G): CA 44.036 44.036 45.815 -1.779 RESID 10 (G): H 7.379 7.379 7.928 -0.549 RESID 11 (K): N 121.683 121.683 121.693 -0.010 RESID 11 (K): HA 3.993 3.993 3.904 0.089 RESID 11 (K): C 175.995 175.995 175.172 0.823 RESID 11 (K): CA 57.374 57.374 54.464 2.910 RESID 11 (K): CB 34.009 34.009 32.567 1.442 RESID 11 (K): H 8.040 8.040 7.749 0.291 RESID 12 (Y): N 122.956 122.956 114.382 8.574 RESID 12 (Y): HA 3.990 3.990 4.148 -0.158 RESID 12 (Y): C 173.905 173.905 176.725 -2.820 RESID 12 (Y): CA 54.397 54.397 58.337 -3.940 RESID 12 (Y): CB 32.105 32.105 35.641 -3.536 RESID 12 (Y): H 9.830 9.830 8.156 1.674 RESID 13 (K): N 114.683 114.683 118.597 -3.914 RESID 13 (K): HA 4.577 4.577 4.314 0.263 RESID 13 (K): C 176.999 176.999 175.052 1.947 RESID 13 (K): CA 55.014 55.014 56.207 -1.193 RESID 13 (K): CB 35.021 35.021 31.335 3.686 RESID 13 (K): H 8.445 8.445 8.216 0.229 RESID 14 (L): N 123.176 123.176 123.102 0.074 RESID 14 (L): HA 5.122 5.122 5.134 -0.012 RESID 14 (L): C 178.304 178.304 175.824 2.480 RESID 14 (L): CA 54.800 54.800 53.344 1.456 RESID 14 (L): CB 43.528 43.528 45.811 -2.283 RESID 14 (L): H 9.479 9.479 7.438 2.041 RESID 15 (T): N 116.144 116.144 118.412 -2.268 RESID 15 (T): HA 5.485 5.485 4.613 0.872 RESID 15 (T): C 174.697 174.697 175.098 -0.401 RESID 15 (T): CA 61.722 61.722 59.658 2.064 RESID 15 (T): CB 70.914 70.914 71.189 -0.275 RESID 15 (T): H 8.792 8.792 8.437 0.355 RESID 16 (Y): N 120.594 120.594 123.756 -3.162 RESID 16 (Y): HA 2.375 2.375 3.985 -1.610 RESID 16 (Y): C 176.133 176.133 176.852 -0.719 RESID 16 (Y): CA 61.408 61.408 62.416 -1.008 RESID 16 (Y): CB 36.889 36.889 37.909 -1.020 RESID 16 (Y): H 7.402 7.402 8.636 -1.234 RESID 17 (A): N 118.108 118.108 120.160 -2.052 RESID 17 (A): HA 3.509 3.509 3.581 -0.072 RESID 17 (A): C 181.575 181.575 179.642 1.933 RESID 17 (A): CA 54.732 54.732 54.674 0.058 RESID 17 (A): CB 18.124 18.124 18.081 0.043 RESID 17 (A): H 8.545 8.545 8.150 0.395 RESID 18 (E): N 117.696 117.696 118.725 -1.029 RESID 18 (E): HA 3.879 3.879 3.963 -0.085 RESID 18 (E): C 178.624 178.624 179.331 -0.707 RESID 18 (E): CA 58.432 58.432 58.812 -0.380 RESID 18 (E): CB 30.814 30.814 29.656 1.158 RESID 18 (E): H 7.327 7.327 7.509 -0.182 RESID 19 (A): N 124.629 124.629 122.430 2.199 RESID 19 (A): HA 3.871 3.871 4.035 -0.164 RESID 19 (A): C 177.371 177.371 179.354 -1.983 RESID 19 (A): CA 54.955 54.955 55.075 -0.120 RESID 19 (A): CB 19.893 19.893 18.193 1.700 RESID 19 (A): H 8.744 8.744 8.158 0.586 RESID 20 (K): N 117.842 117.842 116.601 1.241 RESID 20 (K): HA 3.435 3.435 3.969 -0.534 RESID 20 (K): C 178.017 178.017 177.635 0.382 RESID 20 (K): CA 60.086 60.086 58.960 1.126 RESID 20 (K): CB 33.186 33.186 32.193 0.993 RESID 20 (K): H 8.188 8.188 7.458 0.730 RESID 21 (A): N 117.564 117.564 121.086 -3.522 RESID 21 (A): HA 4.040 4.040 4.153 -0.113 RESID 21 (A): C 180.598 180.598 179.362 1.236 RESID 21 (A): CA 54.991 54.991 54.611 0.380 RESID 21 (A): CB 18.071 18.071 18.789 -0.718 RESID 21 (A): H 7.382 7.382 7.521 -0.139 RESID 22 (V): N 120.351 120.351 116.025 4.326 RESID 22 (V): HA 3.883 3.883 3.822 0.061 RESID 22 (V): C 177.921 177.921 176.350 1.571 RESID 22 (V): CA 66.242 66.242 65.637 0.605 RESID 22 (V): CB 31.136 31.136 32.011 -0.875 RESID 22 (V): H 8.203 8.203 7.503 0.700 RESID 23 (C): N 116.368 116.368 115.853 0.515 RESID 23 (C): HA 4.352 4.352 4.518 -0.166 RESID 23 (C): C 178.687 178.687 174.015 4.672 RESID 23 (C): CA 55.224 55.224 57.837 -2.614 RESID 23 (C): CB 33.542 33.542 29.011 4.531 RESID 23 (C): H 7.788 7.788 7.970 -0.182 RESID 24 (E): N 120.341 120.341 119.873 0.468 RESID 24 (E): HA 4.259 4.259 3.995 0.264 RESID 24 (E): C 180.516 180.516 177.961 2.555 RESID 24 (E): CA 58.412 58.412 58.827 -0.415 RESID 24 (E): CB 28.855 28.855 29.209 -0.353 RESID 24 (E): H 8.196 8.196 8.904 -0.708 RESID 25 (F): N 124.937 124.937 119.381 5.556 RESID 25 (F): HA 4.267 4.267 4.206 0.061 RESID 25 (F): C 177.593 177.593 176.301 1.292 RESID 25 (F): CA 60.845 60.845 60.854 -0.009 RESID 25 (F): CB 39.035 39.035 39.275 -0.240 RESID 25 (F): H 8.946 8.946 8.369 0.577 RESID 26 (E): N 114.486 114.486 118.523 -4.037 RESID 26 (E): HA 4.090 4.090 4.202 -0.112 RESID 26 (E): C 175.712 175.712 177.333 -1.621 RESID 26 (E): CA 56.249 56.249 56.219 0.029 RESID 26 (E): CB 29.418 29.418 28.856 0.562 RESID 26 (E): H 7.359 7.359 8.403 -1.044 RESID 27 (G): N 106.503 106.503 108.032 -1.529 RESID 27 (G): C 174.107 174.107 175.201 -1.094 RESID 27 (G): CA 45.426 45.426 44.959 0.467 RESID 27 (G): H 7.695 7.695 7.930 -0.235 RESID 28 (G): N 109.515 109.515 108.568 0.947 RESID 28 (G): C 172.079 172.079 173.168 -1.089 RESID 28 (G): CA 43.788 43.788 44.500 -0.712 RESID 28 (G): H 7.745 7.745 7.855 -0.110 RESID 29 (H): N 116.220 116.220 114.041 2.179 RESID 29 (H): HA 4.865 4.865 4.727 0.138 RESID 29 (H): C 174.118 174.118 174.198 -0.080 RESID 29 (H): CA 54.169 54.169 54.825 -0.656 RESID 29 (H): CB 33.436 33.436 31.298 2.138 RESID 29 (H): H 8.412 8.412 7.741 0.671 RESID 30 (L): N 124.046 124.046 121.628 2.418 RESID 30 (L): HA 4.912 4.912 4.287 0.625 RESID 30 (L): C 178.158 178.158 177.467 0.691 RESID 30 (L): CA 56.817 56.817 55.532 1.285 RESID 30 (L): CB 42.534 42.534 42.670 -0.136 RESID 30 (L): H 9.399 9.399 8.761 0.638 RESID 31 (A): N 126.730 126.730 126.004 0.726 RESID 31 (A): HA 4.403 4.403 4.283 0.120 RESID 31 (A): C 176.879 176.879 177.168 -0.289 RESID 31 (A): CA 52.006 52.006 52.763 -0.757 RESID 31 (A): CB 19.593 19.593 18.859 0.734 RESID 31 (A): H 9.331 9.331 8.215 1.116 RESID 32 (T): N 111.206 111.206 115.881 -4.675 RESID 32 (T): HA 4.528 4.528 4.485 0.043 RESID 32 (T): C 174.899 174.899 174.756 0.143 RESID 32 (T): CA 59.818 59.818 60.240 -0.422 RESID 32 (T): CB 70.949 70.949 71.647 -0.698 RESID 32 (T): H 8.511 8.511 7.746 0.765 RESID 33 (Y): N 121.971 121.971 124.441 -2.470 RESID 33 (Y): HA 3.745 3.745 3.899 -0.154 RESID 33 (Y): C 176.176 176.176 177.301 -1.125 RESID 33 (Y): CA 62.320 62.320 63.278 -0.958 RESID 33 (Y): CB 38.737 38.737 38.656 0.081 RESID 33 (Y): H 8.623 8.623 8.886 -0.263 RESID 34 (K): N 116.509 116.509 117.958 -1.449 RESID 34 (K): HA 3.905 3.905 3.848 0.057 RESID 34 (K): C 180.207 180.207 179.070 1.137 RESID 34 (K): CA 59.854 59.854 59.042 0.812 RESID 34 (K): CB 32.743 32.743 31.676 1.067 RESID 34 (K): H 8.284 8.284 8.419 -0.135 RESID 35 (Q): N 119.270 119.270 117.958 1.312 RESID 35 (Q): HA 3.822 3.822 3.932 -0.110 RESID 35 (Q): C 179.050 179.050 178.591 0.459 RESID 35 (Q): CA 58.402 58.402 57.789 0.613 RESID 35 (Q): CB 26.715 26.715 28.500 -1.785 RESID 35 (Q): H 7.747 7.747 7.542 0.205 RESID 36 (L): N 122.992 122.992 121.565 1.427 RESID 36 (L): HA 3.891 3.891 3.715 0.176 RESID 36 (L): C 177.812 177.812 178.184 -0.372 RESID 36 (L): CA 58.166 58.166 57.668 0.498 RESID 36 (L): CB 41.981 41.981 41.731 0.250 RESID 36 (L): H 8.473 8.473 8.516 -0.043 RESID 37 (E): N 120.512 120.512 119.515 0.997 RESID 37 (E): HA 4.244 4.244 3.646 0.598 RESID 37 (E): C 177.984 177.984 178.366 -0.382 RESID 37 (E): CA 58.018 58.018 59.739 -1.722 RESID 37 (E): CB 28.236 28.236 29.244 -1.008 RESID 37 (E): H 8.526 8.526 7.816 0.710 RESID 38 (A): N 121.256 121.256 120.431 0.825 RESID 38 (A): HA 3.995 3.995 4.067 -0.072 RESID 38 (A): C 180.513 180.513 178.898 1.615 RESID 38 (A): CA 54.968 54.968 54.553 0.415 RESID 38 (A): CB 17.792 17.792 18.202 -0.410 RESID 38 (A): H 7.806 7.806 7.688 0.118 RESID 39 (A): N 120.185 120.185 120.972 -0.787 RESID 39 (A): HA 4.164 4.164 4.233 -0.069 RESID 39 (A): C 180.063 180.063 179.807 0.256 RESID 39 (A): CA 54.064 54.064 53.765 0.299 RESID 39 (A): CB 17.883 17.883 19.002 -1.119 RESID 39 (A): H 7.495 7.495 7.432 0.063 RESID 40 (R): N 124.604 124.604 120.143 4.461 RESID 40 (R): HA 4.658 4.658 4.186 0.472 RESID 40 (R): C 180.610 180.610 178.760 1.850 RESID 40 (R): CA 58.559 58.559 58.397 0.162 RESID 40 (R): CB 30.707 30.707 29.820 0.887 RESID 40 (R): H 8.789 8.789 8.551 0.238 RESID 41 (K): N 117.810 117.810 118.969 -1.159 RESID 41 (K): HA 3.925 3.925 4.212 -0.287 RESID 41 (K): C 178.134 178.134 177.577 0.557 RESID 41 (K): CA 59.409 59.409 58.357 1.052 RESID 41 (K): CB 32.786 32.786 32.343 0.443 RESID 41 (K): H 8.267 8.267 7.644 0.623 RESID 42 (I): N 110.889 110.889 118.305 -7.416 RESID 42 (I): HA 4.581 4.581 4.229 0.352 RESID 42 (I): C 176.527 176.527 176.122 0.405 RESID 42 (I): CA 60.751 60.751 61.138 -0.387 RESID 42 (I): CB 37.739 37.739 37.932 -0.193 RESID 42 (I): H 7.263 7.263 7.890 -0.627 RESID 43 (G): N 108.366 108.366 107.949 0.417 RESID 43 (G): C 173.880 173.880 174.575 -0.695 RESID 43 (G): CA 45.585 45.585 44.917 0.668 RESID 43 (G): H 7.816 7.816 7.608 0.208 RESID 44 (F): N 125.650 125.650 120.621 5.029 RESID 44 (F): HA 4.510 4.510 4.440 0.070 RESID 44 (F): C 171.183 171.183 174.844 -3.661 RESID 44 (F): CA 59.012 59.012 59.292 -0.280 RESID 44 (F): CB 39.986 39.986 40.053 -0.067 RESID 44 (F): H 8.003 8.003 7.578 0.425 RESID 45 (H): N 126.999 126.999 125.872 1.127 RESID 45 (H): HA 4.728 4.728 4.734 -0.006 RESID 45 (H): C 175.134 175.134 173.185 1.949 RESID 45 (H): CA 55.539 55.539 55.829 -0.290 RESID 45 (H): CB 34.586 34.586 31.019 3.567 RESID 45 (H): H 7.326 7.326 8.043 -0.717 RESID 46 (V): N 126.425 126.425 127.182 -0.757 RESID 46 (V): HA 3.665 3.665 3.949 -0.284 RESID 46 (V): CA 61.647 61.647 61.401 0.246 RESID 46 (V): CB 35.141 35.141 34.275 0.866 RESID 46 (V): H 8.147 8.147 8.312 -0.165 RESID 47 (C): N 127.308 127.308 129.256 -1.948 RESID 47 (C): HA 4.470 4.470 4.643 -0.173 RESID 47 (C): C 172.533 172.533 173.673 -1.140 RESID 47 (C): CA 55.259 55.259 58.196 -2.937 RESID 47 (C): CB 44.867 44.867 24.691 20.176 RESID 47 (C): H 8.675 8.675 8.882 -0.207 RESID 48 (A): N 120.376 120.376 129.721 -9.345 RESID 48 (A): HA 4.278 4.278 4.457 -0.179 RESID 48 (A): C 173.936 173.936 175.621 -1.685 RESID 48 (A): CA 51.286 51.286 52.114 -0.828 RESID 48 (A): CB 19.831 19.831 20.664 -0.833 RESID 48 (A): H 6.500 6.500 7.622 -1.122 RESID 49 (A): N 130.715 130.715 125.757 4.958 RESID 49 (A): HA 3.834 3.834 4.742 -0.908 RESID 49 (A): C 176.061 176.061 177.268 -1.207 RESID 49 (A): CA 53.466 53.466 52.214 1.252 RESID 49 (A): CB 18.332 18.332 19.533 -1.201 RESID 49 (A): H 8.424 8.424 8.162 0.262 RESID 50 (G): N 107.085 107.085 109.405 -2.320 RESID 50 (G): C 170.793 170.793 172.047 -1.254 RESID 50 (G): CA 43.792 43.792 44.744 -0.952 RESID 50 (G): H 8.746 8.746 7.945 0.801 RESID 51 (W): N 121.565 121.565 119.389 2.176 RESID 51 (W): HA 4.960 4.960 5.131 -0.171 RESID 51 (W): C 174.095 174.095 175.489 -1.394 RESID 51 (W): CA 58.852 58.852 57.044 1.808 RESID 51 (W): CB 32.034 32.034 33.063 -1.029 RESID 51 (W): H 8.596 8.596 8.330 0.266 RESID 52 (M): N 118.713 118.713 116.193 2.520 RESID 52 (M): HA 4.945 4.945 5.061 -0.116 RESID 52 (M): C 174.575 174.575 174.883 -0.308 RESID 52 (M): CA 54.277 54.277 53.817 0.460 RESID 52 (M): CB 39.146 39.146 37.813 1.333 RESID 52 (M): H 9.116 9.116 9.100 0.016 RESID 53 (A): N 120.116 120.116 121.346 -1.230 RESID 53 (A): HA 4.186 4.186 4.228 -0.042 RESID 53 (A): C 178.250 178.250 178.766 -0.516 RESID 53 (A): CA 53.791 53.791 53.478 0.313 RESID 53 (A): CB 19.462 19.462 19.185 0.277 RESID 53 (A): H 8.517 8.517 8.541 -0.024 RESID 54 (K): N 112.641 112.641 120.402 -7.761 RESID 54 (K): HA 3.857 3.857 3.939 -0.082 RESID 54 (K): C 175.913 175.913 176.234 -0.321 RESID 54 (K): CA 57.608 57.608 56.895 0.714 RESID 54 (K): CB 29.796 29.796 30.155 -0.359 RESID 54 (K): H 8.866 8.866 8.870 -0.004 RESID 55 (G): N 104.227 104.227 103.030 1.197 RESID 55 (G): C 173.820 173.820 174.172 -0.352 RESID 55 (G): CA 45.933 45.933 45.236 0.697 RESID 55 (G): H 8.239 8.239 8.062 0.177 RESID 56 (R): N 122.045 122.045 120.166 1.879 RESID 56 (R): HA 4.771 4.771 4.533 0.238 RESID 56 (R): C 173.828 173.828 175.043 -1.215 RESID 56 (R): CA 55.010 55.010 56.508 -1.498 RESID 56 (R): CB 31.939 31.939 31.754 0.185 RESID 56 (R): H 6.825 6.825 7.501 -0.676 RESID 57 (V): N 122.581 122.581 119.083 3.498 RESID 57 (V): HA 4.632 4.632 5.002 -0.370 RESID 57 (V): C 173.775 173.775 174.182 -0.407 RESID 57 (V): CA 59.946 59.946 59.264 0.682 RESID 57 (V): CB 35.191 35.191 35.377 -0.186 RESID 57 (V): H 7.084 7.084 7.663 -0.579 RESID 58 (G): N 112.994 112.994 108.769 4.225 RESID 58 (G): C 171.431 171.431 172.067 -0.636 RESID 58 (G): CA 46.285 46.285 45.233 1.052 RESID 58 (G): H 8.112 8.112 7.626 0.486 RESID 59 (Y): N 111.540 111.540 113.861 -2.321 RESID 59 (Y): HA 4.337 4.337 4.928 -0.591 RESID 59 (Y): CA 55.972 55.972 54.688 1.284 RESID 59 (Y): CB 34.363 34.363 38.404 -4.041 RESID 59 (Y): H 7.796 7.796 7.941 -0.145 RESID 60 (P): HA 4.497 4.497 4.363 0.134 RESID 60 (P): CA 62.231 62.231 63.429 -1.198 RESID 60 (P): CB 33.314 33.314 32.035 1.279 RESID 61 (I): HA 4.444 4.444 4.528 -0.084 RESID 61 (I): CA 56.601 56.601 60.657 -4.056 RESID 61 (I): CB 38.417 38.417 39.965 -1.548 RESID 62 (V): HA 3.935 3.935 3.818 0.117 RESID 62 (V): CA 64.377 64.377 63.704 0.673 RESID 62 (V): CB 34.087 34.087 31.837 2.250 RESID 62 (V): H 11.229 11.229 8.118 3.111 RESID 63 (K): N 122.578 122.578 115.235 7.343 RESID 63 (K): HA 4.753 4.753 4.549 0.204 RESID 63 (K): CA 52.473 52.473 53.540 -1.067 RESID 63 (K): CB 32.983 32.983 32.779 0.204 RESID 63 (K): H 7.501 7.501 7.527 -0.026 RESID 64 (P): HA 4.362 4.362 4.236 0.127 RESID 64 (P): CA 63.124 63.124 63.158 -0.034 RESID 64 (P): CB 32.121 32.121 32.142 -0.021 RESID 65 (G): CA 45.512 45.512 44.704 0.808 RESID 65 (G): H 8.377 8.377 7.595 0.782 RESID 66 (P): HA 4.010 4.010 4.291 -0.281 RESID 66 (P): C 177.072 177.072 177.788 -0.716 RESID 66 (P): CA 64.765 64.765 64.275 0.490 RESID 66 (P): CB 32.121 32.121 32.367 -0.246 RESID 67 (N): N 114.419 114.419 118.246 -3.827 RESID 67 (N): HA 4.995 4.995 4.642 0.353 RESID 67 (N): C 173.872 173.872 175.095 -1.223 RESID 67 (N): CA 52.349 52.349 54.000 -1.651 RESID 67 (N): CB 38.955 38.955 38.678 0.277 RESID 67 (N): H 8.330 8.330 8.595 -0.265 RESID 68 (C): N 118.995 118.995 113.233 5.762 RESID 68 (C): HA 5.034 5.034 4.564 0.470 RESID 68 (C): CA 54.247 54.247 57.690 -3.443 RESID 68 (C): CB 44.260 44.260 31.374 12.886 RESID 68 (C): H 7.327 7.327 7.685 -0.358 RESID 70 (F): HA 4.305 4.305 4.544 -0.239 RESID 70 (F): CA 58.889 58.889 57.784 1.105 RESID 70 (F): CB 36.557 36.557 39.063 -2.506 RESID 71 (G): N 105.368 105.368 111.128 -5.760 RESID 71 (G): CA 46.043 46.043 46.531 -0.488 RESID 71 (G): H 7.339 7.339 8.525 -1.186 RESID 72 (K): N 120.404 120.404 120.036 0.368 RESID 72 (K): HA 4.264 4.264 4.479 -0.214 RESID 72 (K): C 175.440 175.440 174.363 1.077 RESID 72 (K): CA 56.413 56.413 56.470 -0.057 RESID 72 (K): CB 33.686 33.686 33.567 0.119 RESID 72 (K): H 6.946 6.946 8.464 -1.518 RESID 73 (T): N 110.334 110.334 110.221 0.113 RESID 73 (T): HA 4.233 4.233 4.796 -0.563 RESID 73 (T): C 173.774 173.774 174.352 -0.578 RESID 73 (T): CA 60.879 60.879 60.773 0.106 RESID 73 (T): CB 70.841 70.841 71.512 -0.671 RESID 73 (T): H 7.911 7.911 7.672 0.239 RESID 74 (G): N 109.589 109.589 109.933 -0.344 RESID 74 (G): C 172.715 172.715 173.797 -1.082 RESID 74 (G): CA 43.404 43.404 44.731 -1.327 RESID 74 (G): H 7.904 7.904 7.893 0.011 RESID 75 (I): N 120.787 120.787 122.536 -1.749 RESID 75 (I): HA 4.221 4.221 4.101 0.120 RESID 75 (I): C 176.249 176.249 175.471 0.778 RESID 75 (I): CA 59.422 59.422 61.050 -1.628 RESID 75 (I): CB 36.008 36.008 38.907 -2.900 RESID 75 (I): H 8.265 8.265 8.267 -0.002 RESID 76 (I): N 134.542 134.542 117.957 16.585 RESID 76 (I): HA 3.587 3.587 3.683 -0.096 RESID 76 (I): C 173.769 173.769 173.288 0.481 RESID 76 (I): CA 59.599 59.599 61.384 -1.785 RESID 76 (I): CB 33.139 33.139 37.995 -4.856 RESID 76 (I): H 8.660 8.660 7.928 0.732 RESID 77 (D): N 126.213 126.213 122.038 4.175 RESID 77 (D): HA 4.790 4.790 4.277 0.513 RESID 77 (D): C 176.390 176.390 175.016 1.374 RESID 77 (D): CA 52.927 52.927 52.164 0.763 RESID 77 (D): CB 44.224 44.224 42.002 2.222 RESID 77 (D): H 7.925 7.925 7.858 0.067 RESID 78 (Y): N 126.424 126.424 122.855 3.569 RESID 78 (Y): HA 4.780 4.780 4.337 0.443 RESID 78 (Y): C 177.025 177.025 176.778 0.247 RESID 78 (Y): CA 54.257 54.257 60.225 -5.968 RESID 78 (Y): CB 36.513 36.513 38.915 -2.402 RESID 78 (Y): H 9.313 9.313 8.387 0.926 RESID 79 (G): N 110.776 110.776 104.656 6.120 RESID 79 (G): C 172.389 172.389 172.742 -0.353 RESID 79 (G): CA 44.317 44.317 44.324 -0.007 RESID 79 (G): H 8.880 8.880 7.874 1.006 RESID 80 (I): N 117.437 117.437 123.953 -6.516 RESID 80 (I): HA 3.897 3.897 4.305 -0.408 RESID 80 (I): C 177.495 177.495 175.755 1.740 RESID 80 (I): CA 61.293 61.293 61.127 0.167 RESID 80 (I): CB 36.412 36.412 37.361 -0.949 RESID 80 (I): H 8.189 8.189 8.324 -0.135 RESID 81 (R): N 128.585 128.585 128.231 0.354 RESID 81 (R): HA 4.367 4.367 4.509 -0.142 RESID 81 (R): CA 52.745 52.745 55.571 -2.825 RESID 81 (R): CB 27.133 27.133 30.998 -3.865 RESID 81 (R): H 8.367 8.367 8.159 0.208 RESID 82 (L): HA 4.145 4.145 4.457 -0.312 RESID 82 (L): C 177.546 177.546 177.107 0.439 RESID 82 (L): CA 56.857 56.857 56.179 0.678 RESID 82 (L): CB 42.266 42.266 41.931 0.335 RESID 82 (L): H 8.226 8.226 8.686 -0.460 RESID 83 (N): N 115.779 115.779 116.247 -0.468 RESID 83 (N): HA 4.913 4.913 4.780 0.133 RESID 83 (N): C 175.764 175.764 176.203 -0.439 RESID 83 (N): CA 51.627 51.627 52.817 -1.190 RESID 83 (N): CB 37.505 37.505 37.848 -0.343 RESID 83 (N): H 8.628 8.628 8.467 0.161 RESID 84 (R): N 121.554 121.554 119.795 1.759 RESID 84 (R): HA 4.637 4.637 3.900 0.737 RESID 84 (R): C 177.197 177.197 177.190 0.007 RESID 84 (R): CA 56.695 56.695 58.799 -2.104 RESID 84 (R): CB 29.361 29.361 28.952 0.409 RESID 84 (R): H 8.593 8.593 7.960 0.633 RESID 85 (S): N 116.623 116.623 114.647 1.976 RESID 85 (S): HA 4.628 4.628 4.234 0.394 RESID 85 (S): C 174.403 174.403 175.276 -0.873 RESID 85 (S): CA 58.827 58.827 60.548 -1.721 RESID 85 (S): CB 62.996 62.996 62.975 0.021 RESID 85 (S): H 8.567 8.567 8.465 0.102 RESID 86 (E): N 121.171 121.171 120.849 0.322 RESID 86 (E): HA 3.864 3.864 4.441 -0.577 RESID 86 (E): C 174.422 174.422 176.480 -2.058 RESID 86 (E): CA 57.520 57.520 56.067 1.453 RESID 86 (E): CB 31.292 31.292 30.855 0.437 RESID 86 (E): H 7.219 7.219 8.358 -1.139 RESID 87 (R): N 118.124 118.124 118.619 -0.495 RESID 87 (R): HA 4.687 4.687 4.617 0.070 RESID 87 (R): C 173.408 173.408 174.922 -1.514 RESID 87 (R): CA 54.387 54.387 55.479 -1.092 RESID 87 (R): CB 31.544 31.544 32.792 -1.248 RESID 87 (R): H 7.263 7.263 8.324 -1.061 RESID 88 (W): N 121.383 121.383 122.099 -0.716 RESID 88 (W): HA 4.899 4.899 4.917 -0.018 RESID 88 (W): CA 54.508 54.508 57.334 -2.826 RESID 88 (W): CB 33.610 33.610 31.543 2.067 RESID 88 (W): H 8.811 8.811 8.737 0.074 RESID 89 (D): N 119.285 119.285 119.620 -0.335 RESID 89 (D): HA 5.602 5.602 4.835 0.767 RESID 89 (D): C 173.648 173.648 174.854 -1.206 RESID 89 (D): CA 54.558 54.558 53.976 0.582 RESID 89 (D): CB 40.438 40.438 42.644 -2.206 RESID 89 (D): H 8.552 8.552 8.535 0.017 RESID 90 (A): N 121.014 121.014 119.058 1.956 RESID 90 (A): HA 5.095 5.095 4.735 0.360 RESID 90 (A): C 175.076 175.076 175.420 -0.344 RESID 90 (A): CA 52.089 52.089 51.895 0.194 RESID 90 (A): CB 23.118 23.118 22.125 0.993 RESID 90 (A): H 8.449 8.449 7.972 0.477 RESID 91 (Y): N 118.243 118.243 118.406 -0.163 RESID 91 (Y): HA 5.072 5.072 4.897 0.175 RESID 91 (Y): C 174.671 174.671 174.704 -0.033 RESID 91 (Y): CA 58.787 58.787 57.851 0.936 RESID 91 (Y): CB 40.686 40.686 42.963 -2.277 RESID 91 (Y): H 8.421 8.421 8.392 0.029 RESID 92 (C): N 119.931 119.931 121.274 -1.343 RESID 92 (C): HA 5.263 5.263 4.910 0.353 RESID 92 (C): C 172.698 172.698 172.413 0.285 RESID 92 (C): CA 50.601 50.601 57.645 -7.044 RESID 92 (C): CB 37.818 37.818 29.917 7.901 RESID 92 (C): H 8.459 8.459 9.257 -0.798 RESID 93 (Y): N 120.805 120.805 126.611 -5.806 RESID 93 (Y): HA 4.903 4.903 4.878 0.025 RESID 93 (Y): C 173.902 173.902 172.929 0.973 RESID 93 (Y): CA 57.096 57.096 56.439 0.657 RESID 93 (Y): CB 41.665 41.665 40.926 0.739 RESID 93 (Y): H 9.410 9.410 8.334 1.076 RESID 94 (N): N 124.511 124.511 126.188 -1.677 RESID 94 (N): HA 4.774 4.774 4.906 -0.132 RESID 94 (N): CA 49.599 49.599 50.424 -0.825 RESID 94 (N): CB 41.642 41.642 38.705 2.937 RESID 94 (N): H 7.832 7.832 7.328 0.504 RESID 95 (P): HA 4.141 4.141 4.128 0.013 RESID 95 (P): C 176.345 176.345 176.558 -0.213 RESID 95 (P): CA 63.800 63.800 63.356 0.444 RESID 95 (P): CB 32.046 32.046 31.736 0.310 RESID 96 (H): N 116.009 116.009 122.193 -6.184 RESID 96 (H): HA 4.623 4.623 4.214 0.409 RESID 96 (H): C 173.999 173.999 175.197 -1.198 RESID 96 (H): CA 55.046 55.046 57.985 -2.939 RESID 96 (H): CB 28.821 28.821 29.624 -0.803 RESID 96 (H): H 8.354 8.354 8.513 -0.159 RESID 97 (A): N 123.775 123.775 125.780 -2.005 RESID 97 (A): HA 4.269 4.269 4.358 -0.089 RESID 97 (A): C 176.350 176.350 175.577 0.773 RESID 97 (A): CA 51.796 51.796 52.179 -0.383 RESID 97 (A): CB 19.648 19.648 19.577 0.071 RESID 97 (A): H 7.387 7.387 8.468 -1.081 N HA C CA CB H RESID 3 (Y): -4.063 0.082 -0.330 0.503 0.264 0.734 RESID 4 (H): 0.486 -0.007 -2.791 -2.035 0.682 1.071 RESID 5 (R): 3.815 -0.035 -2.535 -2.168 1.745 0.235 RESID 6 (E): -1.806 -0.108 0.646 -2.875 1.996 -0.313 RESID 7 (A): -4.369 -0.205 0.862 -0.175 0.330 0.312 RESID 8 (R): 3.852 -0.072 0.368 0.286 -0.901 0.375 RESID 9 (S): -5.413 -0.133 0.379 -0.122 -0.843 -0.436 RESID 10 (G): -0.129 ----- -2.519 -1.779 ----- -0.549 RESID 11 (K): -0.010 0.089 0.823 2.910 1.442 0.291 RESID 12 (Y): 8.574 -0.158 -2.820 -3.940 -3.536 1.674 RESID 13 (K): -3.914 0.263 1.947 -1.193 3.686 0.229 RESID 14 (L): 0.074 -0.012 2.480 1.456 -2.283 2.041 RESID 15 (T): -2.268 0.872 -0.401 2.064 -0.275 0.355 RESID 16 (Y): -3.162 -1.610 -0.719 -1.008 -1.020 -1.234 RESID 17 (A): -2.052 -0.072 1.933 0.058 0.043 0.395 RESID 18 (E): -1.029 -0.085 -0.707 -0.380 1.158 -0.182 RESID 19 (A): 2.199 -0.164 -1.983 -0.120 1.700 0.586 RESID 20 (K): 1.241 -0.534 0.382 1.126 0.993 0.730 RESID 21 (A): -3.522 -0.113 1.236 0.380 -0.718 -0.139 RESID 22 (V): 4.326 0.061 1.571 0.605 -0.875 0.700 RESID 23 (C): 0.515 -0.166 4.672 -2.614 4.531 -0.182 RESID 24 (E): 0.468 0.264 2.555 -0.415 -0.353 -0.708 RESID 25 (F): 5.556 0.061 1.292 -0.009 -0.240 0.577 RESID 26 (E): -4.037 -0.112 -1.621 0.029 0.562 -1.044 RESID 27 (G): -1.529 ----- -1.094 0.467 ----- -0.235 RESID 28 (G): 0.947 ----- -1.089 -0.712 ----- -0.110 RESID 29 (H): 2.179 0.138 -0.080 -0.656 2.138 0.671 RESID 30 (L): 2.418 0.625 0.691 1.285 -0.136 0.638 RESID 31 (A): 0.726 0.120 -0.289 -0.757 0.734 1.116 RESID 32 (T): -4.675 0.043 0.143 -0.422 -0.698 0.765 RESID 33 (Y): -2.470 -0.154 -1.125 -0.958 0.081 -0.263 RESID 34 (K): -1.449 0.057 1.137 0.812 1.067 -0.135 RESID 35 (Q): 1.312 -0.110 0.459 0.613 -1.785 0.205 RESID 36 (L): 1.427 0.176 -0.372 0.498 0.250 -0.043 RESID 37 (E): 0.997 0.598 -0.382 -1.722 -1.008 0.710 RESID 38 (A): 0.825 -0.072 1.615 0.415 -0.410 0.118 RESID 39 (A): -0.787 -0.069 0.256 0.299 -1.119 0.063 RESID 40 (R): 4.461 0.472 1.850 0.162 0.887 0.238 RESID 41 (K): -1.159 -0.287 0.557 1.052 0.443 0.623 RESID 42 (I): -7.416 0.352 0.405 -0.387 -0.193 -0.627 RESID 43 (G): 0.417 ----- -0.695 0.668 ----- 0.208 RESID 44 (F): 5.029 0.070 -3.661 -0.280 -0.067 0.425 RESID 45 (H): 1.127 -0.006 1.949 -0.290 3.567 -0.717 RESID 46 (V): -0.757 -0.284 ----- 0.246 0.866 -0.165 RESID 47 (C): -1.948 -0.173 -1.140 -2.937 20.176 -0.207 RESID 48 (A): -9.345 -0.179 -1.685 -0.828 -0.833 -1.122 RESID 49 (A): 4.958 -0.908 -1.207 1.252 -1.201 0.262 RESID 50 (G): -2.320 ----- -1.254 -0.952 ----- 0.801 RESID 51 (W): 2.176 -0.171 -1.394 1.808 -1.029 0.266 RESID 52 (M): 2.520 -0.116 -0.308 0.460 1.333 0.016 RESID 53 (A): -1.230 -0.042 -0.516 0.313 0.277 -0.024 RESID 54 (K): -7.761 -0.082 -0.321 0.714 -0.359 -0.004 RESID 55 (G): 1.197 ----- -0.352 0.697 ----- 0.177 RESID 56 (R): 1.879 0.238 -1.215 -1.498 0.185 -0.676 RESID 57 (V): 3.498 -0.370 -0.407 0.682 -0.186 -0.579 RESID 58 (G): 4.225 ----- -0.636 1.052 ----- 0.486 RESID 59 (Y): -2.321 -0.591 ----- 1.284 -4.041 -0.145 RESID 60 (P): ----- 0.134 ----- -1.198 1.279 ----- RESID 61 (I): ----- -0.084 ----- -4.056 -1.548 ----- RESID 62 (V): ----- 0.117 ----- 0.673 2.250 3.111 RESID 63 (K): 7.343 0.204 ----- -1.067 0.204 -0.026 RESID 64 (P): ----- 0.127 ----- -0.034 -0.021 ----- RESID 65 (G): ----- ----- ----- 0.808 ----- 0.782 RESID 66 (P): ----- -0.281 -0.716 0.490 -0.246 ----- RESID 67 (N): -3.827 0.353 -1.223 -1.651 0.277 -0.265 RESID 68 (C): 5.762 0.470 ----- -3.443 12.886 -0.358 RESID 70 (F): ----- -0.239 ----- 1.105 -2.506 ----- RESID 71 (G): -5.760 ----- ----- -0.488 ----- -1.186 RESID 72 (K): 0.368 -0.214 1.077 -0.057 0.119 -1.518 RESID 73 (T): 0.113 -0.563 -0.578 0.106 -0.671 0.239 RESID 74 (G): -0.344 ----- -1.082 -1.327 ----- 0.011 RESID 75 (I): -1.749 0.120 0.778 -1.628 -2.900 -0.002 RESID 76 (I): 16.585 -0.096 0.481 -1.785 -4.856 0.732 RESID 77 (D): 4.175 0.513 1.374 0.763 2.222 0.067 RESID 78 (Y): 3.569 0.443 0.247 -5.968 -2.402 0.926 RESID 79 (G): 6.120 ----- -0.353 -0.007 ----- 1.006 RESID 80 (I): -6.516 -0.408 1.740 0.167 -0.949 -0.135 RESID 81 (R): 0.354 -0.142 ----- -2.825 -3.865 0.208 RESID 82 (L): ----- -0.312 0.439 0.678 0.335 -0.460 RESID 83 (N): -0.468 0.133 -0.439 -1.190 -0.343 0.161 RESID 84 (R): 1.759 0.737 0.007 -2.104 0.409 0.633 RESID 85 (S): 1.976 0.394 -0.873 -1.721 0.021 0.102 RESID 86 (E): 0.322 -0.577 -2.058 1.453 0.437 -1.139 RESID 87 (R): -0.495 0.070 -1.514 -1.092 -1.248 -1.061 RESID 88 (W): -0.716 -0.018 ----- -2.826 2.067 0.074 RESID 89 (D): -0.335 0.767 -1.206 0.582 -2.206 0.017 RESID 90 (A): 1.956 0.360 -0.344 0.194 0.993 0.477 RESID 91 (Y): -0.163 0.175 -0.033 0.936 -2.277 0.029 RESID 92 (C): -1.343 0.353 0.285 -7.044 7.901 -0.798 RESID 93 (Y): -5.806 0.025 0.973 0.657 0.739 1.076 RESID 94 (N): -1.677 -0.132 ----- -0.825 2.937 0.504 RESID 95 (P): ----- 0.013 -0.213 0.444 0.310 ----- RESID 96 (H): -6.184 0.409 -1.198 -2.939 -0.803 -0.159 RESID 97 (A): -2.005 -0.089 0.773 -0.383 0.071 -1.081 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 86 Average Difference: -0.050 +/- 3.908 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 106 Average Difference: -0.023 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 81 Average Difference: 0.117 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.676 ppm Count: 95 Average Difference: 0.474 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 3.195 ppm Count: 84 Average Difference: -0.428 +/- 3.185 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 89 Average Difference: -0.119 +/- 0.717 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 119.712 3.030 RESID 2 (V): HA 5.257 5.257 4.235 1.022 RESID 2 (V): C 174.533 174.533 174.459 0.074 RESID 2 (V): CA 60.536 60.536 61.221 -0.685 RESID 2 (V): CB 33.278 33.278 33.255 0.023 RESID 2 (V): H 8.486 8.486 7.403 1.083 RESID 3 (Y): N 120.172 120.172 127.783 -7.611 RESID 3 (Y): HA 4.964 4.964 4.978 -0.014 RESID 3 (Y): C 173.399 173.399 173.943 -0.544 RESID 3 (Y): CA 56.073 56.073 56.822 -0.749 RESID 3 (Y): CB 40.278 40.278 41.835 -1.557 RESID 3 (Y): H 8.715 8.715 8.360 0.355 RESID 4 (H): N 121.237 121.237 126.697 -5.460 RESID 4 (H): HA 4.929 4.929 4.773 0.156 RESID 4 (H): C 172.844 172.844 174.262 -1.418 RESID 4 (H): CA 54.154 54.154 57.178 -3.024 RESID 4 (H): CB 30.961 30.961 30.786 0.175 RESID 4 (H): H 9.414 9.414 8.461 0.953 RESID 5 (R): N 128.770 128.770 124.361 4.409 RESID 5 (R): HA 4.619 4.619 4.521 0.098 RESID 5 (R): C 172.967 172.967 173.953 -0.986 RESID 5 (R): CA 53.177 53.177 53.930 -0.753 RESID 5 (R): CB 33.832 33.832 33.387 0.445 RESID 5 (R): H 8.805 8.805 7.778 1.027 RESID 6 (E): N 121.037 121.037 121.285 -0.248 RESID 6 (E): HA 4.490 4.490 4.568 -0.078 RESID 6 (E): C 176.264 176.264 174.940 1.324 RESID 6 (E): CA 53.336 53.336 54.976 -1.640 RESID 6 (E): CB 33.133 33.133 32.455 0.678 RESID 6 (E): H 8.232 8.232 8.410 -0.178 RESID 7 (A): N 123.438 123.438 126.386 -2.948 RESID 7 (A): HA 4.215 4.215 4.187 0.028 RESID 7 (A): C 178.419 178.419 177.962 0.457 RESID 7 (A): CA 52.182 52.182 52.806 -0.624 RESID 7 (A): CB 20.128 20.128 19.307 0.821 RESID 7 (A): H 8.756 8.756 8.502 0.254 RESID 8 (R): N 122.559 122.559 122.982 -0.423 RESID 8 (R): HA 3.998 3.998 4.236 -0.238 RESID 8 (R): C 177.448 177.448 176.859 0.589 RESID 8 (R): CA 58.660 58.660 57.782 0.878 RESID 8 (R): CB 29.406 29.406 30.536 -1.130 RESID 8 (R): H 8.945 8.945 8.747 0.198 RESID 9 (S): N 107.309 107.309 113.280 -5.971 RESID 9 (S): HA 4.261 4.261 4.562 -0.301 RESID 9 (S): C 174.411 174.411 174.571 -0.160 RESID 9 (S): CA 58.081 58.081 58.036 0.045 RESID 9 (S): CB 62.972 62.972 63.944 -0.972 RESID 9 (S): H 7.445 7.445 7.826 -0.381 RESID 10 (G): N 109.574 109.574 110.565 -0.991 RESID 10 (G): C 171.580 171.580 173.650 -2.070 RESID 10 (G): CA 44.036 44.036 44.442 -0.406 RESID 10 (G): H 7.379 7.379 7.797 -0.418 RESID 11 (K): N 121.683 121.683 120.078 1.605 RESID 11 (K): HA 3.993 3.993 4.378 -0.385 RESID 11 (K): C 175.995 175.995 175.178 0.817 RESID 11 (K): CA 57.374 57.374 55.282 2.092 RESID 11 (K): CB 34.009 34.009 32.278 1.731 RESID 11 (K): H 8.040 8.040 8.338 -0.298 RESID 12 (Y): N 122.956 122.956 119.534 3.422 RESID 12 (Y): HA 3.990 3.990 4.213 -0.223 RESID 12 (Y): C 173.905 173.905 175.079 -1.174 RESID 12 (Y): CA 54.397 54.397 58.955 -4.558 RESID 12 (Y): CB 32.105 32.105 36.541 -4.436 RESID 12 (Y): H 9.830 9.830 8.172 1.658 RESID 13 (K): N 114.683 114.683 119.971 -5.288 RESID 13 (K): HA 4.577 4.577 4.509 0.068 RESID 13 (K): C 176.999 176.999 174.597 2.402 RESID 13 (K): CA 55.014 55.014 55.902 -0.888 RESID 13 (K): CB 35.021 35.021 32.928 2.093 RESID 13 (K): H 8.445 8.445 8.257 0.188 RESID 14 (L): N 123.176 123.176 121.793 1.383 RESID 14 (L): HA 5.122 5.122 5.113 0.009 RESID 14 (L): C 178.304 178.304 176.647 1.657 RESID 14 (L): CA 54.800 54.800 53.633 1.167 RESID 14 (L): CB 43.528 43.528 43.901 -0.373 RESID 14 (L): H 9.479 9.479 7.699 1.780 RESID 15 (T): N 116.144 116.144 116.075 0.069 RESID 15 (T): HA 5.485 5.485 4.456 1.029 RESID 15 (T): C 174.697 174.697 174.718 -0.021 RESID 15 (T): CA 61.722 61.722 59.444 2.278 RESID 15 (T): CB 70.914 70.914 72.115 -1.201 RESID 15 (T): H 8.792 8.792 8.158 0.634 RESID 16 (Y): N 120.594 120.594 123.810 -3.216 RESID 16 (Y): HA 2.375 2.375 3.897 -1.522 RESID 16 (Y): C 176.133 176.133 176.635 -0.502 RESID 16 (Y): CA 61.408 61.408 63.293 -1.885 RESID 16 (Y): CB 36.889 36.889 38.092 -1.203 RESID 16 (Y): H 7.402 7.402 8.109 -0.707 RESID 17 (A): N 118.108 118.108 119.286 -1.178 RESID 17 (A): HA 3.509 3.509 3.661 -0.152 RESID 17 (A): C 181.575 181.575 179.292 2.283 RESID 17 (A): CA 54.732 54.732 54.779 -0.047 RESID 17 (A): CB 18.124 18.124 18.073 0.051 RESID 17 (A): H 8.545 8.545 8.187 0.358 RESID 18 (E): N 117.696 117.696 117.706 -0.010 RESID 18 (E): HA 3.879 3.879 4.004 -0.125 RESID 18 (E): C 178.624 178.624 178.122 0.502 RESID 18 (E): CA 58.432 58.432 58.558 -0.126 RESID 18 (E): CB 30.814 30.814 29.531 1.283 RESID 18 (E): H 7.327 7.327 7.651 -0.324 RESID 19 (A): N 124.629 124.629 122.814 1.815 RESID 19 (A): HA 3.871 3.871 4.006 -0.135 RESID 19 (A): C 177.371 177.371 179.381 -2.010 RESID 19 (A): CA 54.955 54.955 55.138 -0.183 RESID 19 (A): CB 19.893 19.893 18.488 1.405 RESID 19 (A): H 8.744 8.744 7.816 0.928 RESID 20 (K): N 117.842 117.842 118.100 -0.258 RESID 20 (K): HA 3.435 3.435 4.149 -0.714 RESID 20 (K): C 178.017 178.017 178.282 -0.265 RESID 20 (K): CA 60.086 60.086 58.996 1.089 RESID 20 (K): CB 33.186 33.186 32.171 1.015 RESID 20 (K): H 8.188 8.188 7.639 0.549 RESID 21 (A): N 117.564 117.564 121.918 -4.354 RESID 21 (A): HA 4.040 4.040 4.104 -0.064 RESID 21 (A): C 180.598 180.598 179.062 1.536 RESID 21 (A): CA 54.991 54.991 54.680 0.311 RESID 21 (A): CB 18.071 18.071 18.321 -0.250 RESID 21 (A): H 7.382 7.382 7.132 0.250 RESID 22 (V): N 120.351 120.351 116.875 3.476 RESID 22 (V): HA 3.883 3.883 3.910 -0.027 RESID 22 (V): C 177.921 177.921 175.866 2.055 RESID 22 (V): CA 66.242 66.242 65.238 1.004 RESID 22 (V): CB 31.136 31.136 32.664 -1.528 RESID 22 (V): H 8.203 8.203 7.407 0.796 RESID 23 (C): N 116.368 116.368 115.083 1.285 RESID 23 (C): HA 4.352 4.352 4.739 -0.387 RESID 23 (C): C 178.687 178.687 174.941 3.746 RESID 23 (C): CA 55.224 55.224 57.761 -2.537 RESID 23 (C): CB 33.542 33.542 28.750 4.792 RESID 23 (C): H 7.788 7.788 7.932 -0.144 RESID 24 (E): N 120.341 120.341 122.345 -2.004 RESID 24 (E): HA 4.259 4.259 4.088 0.171 RESID 24 (E): C 180.516 180.516 177.188 3.328 RESID 24 (E): CA 58.412 58.412 58.845 -0.433 RESID 24 (E): CB 28.855 28.855 28.858 -0.003 RESID 24 (E): H 8.196 8.196 9.022 -0.826 RESID 25 (F): N 124.937 124.937 120.577 4.360 RESID 25 (F): HA 4.267 4.267 4.274 -0.007 RESID 25 (F): C 177.593 177.593 176.055 1.538 RESID 25 (F): CA 60.845 60.845 60.741 0.104 RESID 25 (F): CB 39.035 39.035 39.570 -0.535 RESID 25 (F): H 8.946 8.946 7.876 1.070 RESID 26 (E): N 114.486 114.486 118.120 -3.634 RESID 26 (E): HA 4.090 4.090 4.221 -0.131 RESID 26 (E): C 175.712 175.712 177.378 -1.666 RESID 26 (E): CA 56.249 56.249 56.236 0.013 RESID 26 (E): CB 29.418 29.418 29.082 0.336 RESID 26 (E): H 7.359 7.359 8.441 -1.082 RESID 27 (G): N 106.503 106.503 108.367 -1.864 RESID 27 (G): C 174.107 174.107 174.970 -0.863 RESID 27 (G): CA 45.426 45.426 45.358 0.068 RESID 27 (G): H 7.695 7.695 7.863 -0.168 RESID 28 (G): N 109.515 109.515 110.183 -0.668 RESID 28 (G): C 172.079 172.079 173.540 -1.461 RESID 28 (G): CA 43.788 43.788 45.419 -1.631 RESID 28 (G): H 7.745 7.745 8.054 -0.309 RESID 29 (H): N 116.220 116.220 115.731 0.489 RESID 29 (H): HA 4.865 4.865 4.623 0.242 RESID 29 (H): C 174.118 174.118 173.696 0.422 RESID 29 (H): CA 54.169 54.169 55.691 -1.522 RESID 29 (H): CB 33.436 33.436 33.607 -0.171 RESID 29 (H): H 8.412 8.412 8.100 0.312 RESID 30 (L): N 124.046 124.046 123.352 0.694 RESID 30 (L): HA 4.912 4.912 4.525 0.387 RESID 30 (L): C 178.158 178.158 176.778 1.380 RESID 30 (L): CA 56.817 56.817 54.404 2.413 RESID 30 (L): CB 42.534 42.534 42.855 -0.321 RESID 30 (L): H 9.399 9.399 7.939 1.460 RESID 31 (A): N 126.730 126.730 125.829 0.901 RESID 31 (A): HA 4.403 4.403 4.346 0.057 RESID 31 (A): C 176.879 176.879 177.151 -0.272 RESID 31 (A): CA 52.006 52.006 52.830 -0.824 RESID 31 (A): CB 19.593 19.593 19.459 0.134 RESID 31 (A): H 9.331 9.331 8.271 1.060 RESID 32 (T): N 111.206 111.206 116.836 -5.630 RESID 32 (T): HA 4.528 4.528 4.599 -0.071 RESID 32 (T): C 174.899 174.899 174.762 0.137 RESID 32 (T): CA 59.818 59.818 59.493 0.325 RESID 32 (T): CB 70.949 70.949 71.571 -0.622 RESID 32 (T): H 8.511 8.511 7.765 0.746 RESID 33 (Y): N 121.971 121.971 123.532 -1.561 RESID 33 (Y): HA 3.745 3.745 4.107 -0.362 RESID 33 (Y): C 176.176 176.176 176.456 -0.280 RESID 33 (Y): CA 62.320 62.320 62.091 0.229 RESID 33 (Y): CB 38.737 38.737 38.633 0.104 RESID 33 (Y): H 8.623 8.623 9.101 -0.478 RESID 34 (K): N 116.509 116.509 119.108 -2.599 RESID 34 (K): HA 3.905 3.905 4.027 -0.122 RESID 34 (K): C 180.207 180.207 178.681 1.526 RESID 34 (K): CA 59.854 59.854 59.510 0.344 RESID 34 (K): CB 32.743 32.743 32.194 0.549 RESID 34 (K): H 8.284 8.284 7.541 0.743 RESID 35 (Q): N 119.270 119.270 118.494 0.776 RESID 35 (Q): HA 3.822 3.822 3.993 -0.171 RESID 35 (Q): C 179.050 179.050 178.715 0.335 RESID 35 (Q): CA 58.402 58.402 58.465 -0.063 RESID 35 (Q): CB 26.715 26.715 28.479 -1.764 RESID 35 (Q): H 7.747 7.747 7.750 -0.003 RESID 36 (L): N 122.992 122.992 119.587 3.405 RESID 36 (L): HA 3.891 3.891 3.807 0.084 RESID 36 (L): C 177.812 177.812 178.466 -0.654 RESID 36 (L): CA 58.166 58.166 57.728 0.438 RESID 36 (L): CB 41.981 41.981 41.599 0.382 RESID 36 (L): H 8.473 8.473 8.834 -0.361 RESID 37 (E): N 120.512 120.512 118.892 1.620 RESID 37 (E): HA 4.244 4.244 3.781 0.463 RESID 37 (E): C 177.984 177.984 177.923 0.061 RESID 37 (E): CA 58.018 58.018 58.993 -0.975 RESID 37 (E): CB 28.236 28.236 28.988 -0.752 RESID 37 (E): H 8.526 8.526 7.636 0.890 RESID 38 (A): N 121.256 121.256 120.572 0.684 RESID 38 (A): HA 3.995 3.995 4.226 -0.231 RESID 38 (A): C 180.513 180.513 178.501 2.012 RESID 38 (A): CA 54.968 54.968 53.881 1.087 RESID 38 (A): CB 17.792 17.792 18.243 -0.451 RESID 38 (A): H 7.806 7.806 7.430 0.376 RESID 39 (A): N 120.185 120.185 121.898 -1.713 RESID 39 (A): HA 4.164 4.164 4.065 0.099 RESID 39 (A): C 180.063 180.063 179.928 0.135 RESID 39 (A): CA 54.064 54.064 54.226 -0.162 RESID 39 (A): CB 17.883 17.883 18.770 -0.887 RESID 39 (A): H 7.495 7.495 7.453 0.042 RESID 40 (R): N 124.604 124.604 118.061 6.543 RESID 40 (R): HA 4.658 4.658 4.206 0.452 RESID 40 (R): C 180.610 180.610 178.783 1.827 RESID 40 (R): CA 58.559 58.559 58.370 0.189 RESID 40 (R): CB 30.707 30.707 29.648 1.059 RESID 40 (R): H 8.789 8.789 8.013 0.776 RESID 41 (K): N 117.810 117.810 118.555 -0.745 RESID 41 (K): HA 3.925 3.925 4.193 -0.268 RESID 41 (K): C 178.134 178.134 177.531 0.603 RESID 41 (K): CA 59.409 59.409 58.010 1.399 RESID 41 (K): CB 32.786 32.786 31.888 0.898 RESID 41 (K): H 8.267 8.267 7.630 0.637 RESID 42 (I): N 110.889 110.889 117.831 -6.942 RESID 42 (I): HA 4.581 4.581 4.276 0.305 RESID 42 (I): C 176.527 176.527 176.251 0.276 RESID 42 (I): CA 60.751 60.751 61.197 -0.446 RESID 42 (I): CB 37.739 37.739 37.822 -0.083 RESID 42 (I): H 7.263 7.263 8.099 -0.836 RESID 43 (G): N 108.366 108.366 108.435 -0.069 RESID 43 (G): C 173.880 173.880 174.774 -0.894 RESID 43 (G): CA 45.585 45.585 45.115 0.470 RESID 43 (G): H 7.816 7.816 7.806 0.010 RESID 44 (F): N 125.650 125.650 122.293 3.357 RESID 44 (F): HA 4.510 4.510 4.425 0.085 RESID 44 (F): C 171.183 171.183 174.316 -3.133 RESID 44 (F): CA 59.012 59.012 58.516 0.496 RESID 44 (F): CB 39.986 39.986 40.072 -0.086 RESID 44 (F): H 8.003 8.003 7.747 0.256 RESID 45 (H): N 126.999 126.999 124.946 2.053 RESID 45 (H): HA 4.728 4.728 4.665 0.063 RESID 45 (H): C 175.134 175.134 173.567 1.567 RESID 45 (H): CA 55.539 55.539 55.002 0.537 RESID 45 (H): CB 34.586 34.586 30.741 3.845 RESID 45 (H): H 7.326 7.326 7.767 -0.441 RESID 46 (V): N 126.425 126.425 123.216 3.209 RESID 46 (V): HA 3.665 3.665 4.149 -0.484 RESID 46 (V): CA 61.647 61.647 60.908 0.739 RESID 46 (V): CB 35.141 35.141 33.494 1.647 RESID 46 (V): H 8.147 8.147 7.955 0.192 RESID 47 (C): N 127.308 127.308 128.680 -1.372 RESID 47 (C): HA 4.470 4.470 4.688 -0.218 RESID 47 (C): C 172.533 172.533 174.354 -1.821 RESID 47 (C): CA 55.259 55.259 58.700 -3.442 RESID 47 (C): CB 44.867 44.867 24.703 20.164 RESID 47 (C): H 8.675 8.675 8.752 -0.077 RESID 48 (A): N 120.376 120.376 127.562 -7.186 RESID 48 (A): HA 4.278 4.278 4.556 -0.278 RESID 48 (A): C 173.936 173.936 175.033 -1.097 RESID 48 (A): CA 51.286 51.286 51.919 -0.633 RESID 48 (A): CB 19.831 19.831 22.462 -2.631 RESID 48 (A): H 6.500 6.500 7.845 -1.345 RESID 49 (A): N 130.715 130.715 124.584 6.131 RESID 49 (A): HA 3.834 3.834 5.707 -1.873 RESID 49 (A): C 176.061 176.061 177.143 -1.082 RESID 49 (A): CA 53.466 53.466 50.514 2.951 RESID 49 (A): CB 18.332 18.332 20.849 -2.517 RESID 49 (A): H 8.424 8.424 8.449 -0.025 RESID 50 (G): N 107.085 107.085 109.437 -2.352 RESID 50 (G): C 170.793 170.793 172.000 -1.207 RESID 50 (G): CA 43.792 43.792 45.009 -1.217 RESID 50 (G): H 8.746 8.746 7.880 0.866 RESID 51 (W): N 121.565 121.565 119.449 2.116 RESID 51 (W): HA 4.960 4.960 5.289 -0.329 RESID 51 (W): C 174.095 174.095 175.650 -1.555 RESID 51 (W): CA 58.852 58.852 57.288 1.564 RESID 51 (W): CB 32.034 32.034 31.941 0.093 RESID 51 (W): H 8.596 8.596 8.466 0.130 RESID 52 (M): N 118.713 118.713 119.009 -0.296 RESID 52 (M): HA 4.945 4.945 5.066 -0.121 RESID 52 (M): C 174.575 174.575 175.099 -0.524 RESID 52 (M): CA 54.277 54.277 53.489 0.788 RESID 52 (M): CB 39.146 39.146 37.090 2.056 RESID 52 (M): H 9.116 9.116 8.982 0.134 RESID 53 (A): N 120.116 120.116 121.333 -1.217 RESID 53 (A): HA 4.186 4.186 4.229 -0.043 RESID 53 (A): C 178.250 178.250 178.661 -0.411 RESID 53 (A): CA 53.791 53.791 54.134 -0.343 RESID 53 (A): CB 19.462 19.462 18.987 0.475 RESID 53 (A): H 8.517 8.517 8.725 -0.208 RESID 54 (K): N 112.641 112.641 119.466 -6.825 RESID 54 (K): HA 3.857 3.857 3.850 0.007 RESID 54 (K): C 175.913 175.913 176.044 -0.131 RESID 54 (K): CA 57.608 57.608 57.249 0.359 RESID 54 (K): CB 29.796 29.796 30.845 -1.049 RESID 54 (K): H 8.866 8.866 9.148 -0.282 RESID 55 (G): N 104.227 104.227 105.134 -0.907 RESID 55 (G): C 173.820 173.820 174.471 -0.651 RESID 55 (G): CA 45.933 45.933 45.462 0.471 RESID 55 (G): H 8.239 8.239 8.238 0.001 RESID 56 (R): N 122.045 122.045 119.382 2.663 RESID 56 (R): HA 4.771 4.771 4.338 0.433 RESID 56 (R): C 173.828 173.828 174.528 -0.700 RESID 56 (R): CA 55.010 55.010 56.825 -1.815 RESID 56 (R): CB 31.939 31.939 31.978 -0.039 RESID 56 (R): H 6.825 6.825 7.751 -0.926 RESID 57 (V): N 122.581 122.581 120.353 2.228 RESID 57 (V): HA 4.632 4.632 5.004 -0.372 RESID 57 (V): C 173.775 173.775 173.820 -0.045 RESID 57 (V): CA 59.946 59.946 59.191 0.755 RESID 57 (V): CB 35.191 35.191 35.282 -0.091 RESID 57 (V): H 7.084 7.084 7.592 -0.508 RESID 58 (G): N 112.994 112.994 112.270 0.724 RESID 58 (G): C 171.431 171.431 171.935 -0.504 RESID 58 (G): CA 46.285 46.285 45.720 0.565 RESID 58 (G): H 8.112 8.112 8.112 0.000 RESID 59 (Y): N 111.540 111.540 115.134 -3.594 RESID 59 (Y): HA 4.337 4.337 5.296 -0.959 RESID 59 (Y): CA 55.972 55.972 54.491 1.481 RESID 59 (Y): CB 34.363 34.363 38.435 -4.072 RESID 59 (Y): H 7.796 7.796 8.411 -0.615 RESID 60 (P): HA 4.497 4.497 4.392 0.105 RESID 60 (P): CA 62.231 62.231 63.343 -1.112 RESID 60 (P): CB 33.314 33.314 32.050 1.264 RESID 61 (I): HA 4.444 4.444 4.623 -0.179 RESID 61 (I): CA 56.601 56.601 58.163 -1.562 RESID 61 (I): CB 38.417 38.417 41.912 -3.495 RESID 62 (V): HA 3.935 3.935 3.984 -0.049 RESID 62 (V): CA 64.377 64.377 63.662 0.715 RESID 62 (V): CB 34.087 34.087 31.983 2.103 RESID 62 (V): H 11.229 11.229 7.757 3.472 RESID 63 (K): N 122.578 122.578 119.045 3.533 RESID 63 (K): HA 4.753 4.753 4.531 0.222 RESID 63 (K): CA 52.473 52.473 53.554 -1.081 RESID 63 (K): CB 32.983 32.983 34.149 -1.166 RESID 63 (K): H 7.501 7.501 7.132 0.369 RESID 64 (P): HA 4.362 4.362 4.230 0.132 RESID 64 (P): CA 63.124 63.124 63.020 0.104 RESID 64 (P): CB 32.121 32.121 32.218 -0.097 RESID 65 (G): CA 45.512 45.512 44.028 1.484 RESID 65 (G): H 8.377 8.377 8.306 0.071 RESID 66 (P): HA 4.010 4.010 4.260 -0.250 RESID 66 (P): C 177.072 177.072 178.145 -1.073 RESID 66 (P): CA 64.765 64.765 64.510 0.255 RESID 66 (P): CB 32.121 32.121 32.270 -0.150 RESID 67 (N): N 114.419 114.419 116.812 -2.393 RESID 67 (N): HA 4.995 4.995 4.649 0.346 RESID 67 (N): C 173.872 173.872 174.813 -0.941 RESID 67 (N): CA 52.349 52.349 53.901 -1.552 RESID 67 (N): CB 38.955 38.955 38.466 0.489 RESID 67 (N): H 8.330 8.330 8.738 -0.408 RESID 68 (C): N 118.995 118.995 113.010 5.985 RESID 68 (C): HA 5.034 5.034 4.824 0.210 RESID 68 (C): CA 54.247 54.247 58.509 -4.262 RESID 68 (C): CB 44.260 44.260 29.985 14.275 RESID 68 (C): H 7.327 7.327 7.175 0.152 RESID 70 (F): HA 4.305 4.305 4.321 -0.016 RESID 70 (F): CA 58.889 58.889 58.128 0.761 RESID 70 (F): CB 36.557 36.557 38.075 -1.518 RESID 71 (G): N 105.368 105.368 107.114 -1.746 RESID 71 (G): CA 46.043 46.043 44.011 2.032 RESID 71 (G): H 7.339 7.339 6.493 0.846 RESID 72 (K): N 120.404 120.404 119.261 1.143 RESID 72 (K): HA 4.264 4.264 4.323 -0.059 RESID 72 (K): C 175.440 175.440 176.298 -0.858 RESID 72 (K): CA 56.413 56.413 56.862 -0.449 RESID 72 (K): CB 33.686 33.686 33.248 0.438 RESID 72 (K): H 6.946 6.946 8.405 -1.459 RESID 73 (T): N 110.334 110.334 110.166 0.168 RESID 73 (T): HA 4.233 4.233 4.415 -0.182 RESID 73 (T): C 173.774 173.774 174.713 -0.939 RESID 73 (T): CA 60.879 60.879 60.711 0.168 RESID 73 (T): CB 70.841 70.841 71.150 -0.309 RESID 73 (T): H 7.911 7.911 8.076 -0.165 RESID 74 (G): N 109.589 109.589 110.348 -0.759 RESID 74 (G): C 172.715 172.715 175.098 -2.383 RESID 74 (G): CA 43.404 43.404 45.198 -1.794 RESID 74 (G): H 7.904 7.904 8.328 -0.424 RESID 75 (I): N 120.787 120.787 117.612 3.175 RESID 75 (I): HA 4.221 4.221 3.612 0.609 RESID 75 (I): C 176.249 176.249 174.193 2.056 RESID 75 (I): CA 59.422 59.422 61.981 -2.559 RESID 75 (I): CB 36.008 36.008 37.896 -1.888 RESID 75 (I): H 8.265 8.265 7.697 0.568 RESID 76 (I): N 134.542 134.542 126.233 8.309 RESID 76 (I): HA 3.587 3.587 4.061 -0.474 RESID 76 (I): C 173.769 173.769 174.503 -0.734 RESID 76 (I): CA 59.599 59.599 59.546 0.053 RESID 76 (I): CB 33.139 33.139 37.615 -4.476 RESID 76 (I): H 8.660 8.660 8.051 0.609 RESID 77 (D): N 126.213 126.213 125.797 0.416 RESID 77 (D): HA 4.790 4.790 4.485 0.305 RESID 77 (D): C 176.390 176.390 174.475 1.915 RESID 77 (D): CA 52.927 52.927 53.993 -1.067 RESID 77 (D): CB 44.224 44.224 41.165 3.059 RESID 77 (D): H 7.925 7.925 8.107 -0.182 RESID 78 (Y): N 126.424 126.424 123.354 3.070 RESID 78 (Y): HA 4.780 4.780 4.766 0.014 RESID 78 (Y): C 177.025 177.025 176.313 0.712 RESID 78 (Y): CA 54.257 54.257 58.337 -4.080 RESID 78 (Y): CB 36.513 36.513 40.311 -3.798 RESID 78 (Y): H 9.313 9.313 8.649 0.664 RESID 79 (G): N 110.776 110.776 107.096 3.680 RESID 79 (G): C 172.389 172.389 172.365 0.024 RESID 79 (G): CA 44.317 44.317 44.957 -0.640 RESID 79 (G): H 8.880 8.880 8.060 0.820 RESID 80 (I): N 117.437 117.437 122.242 -4.805 RESID 80 (I): HA 3.897 3.897 4.332 -0.435 RESID 80 (I): C 177.495 177.495 175.912 1.583 RESID 80 (I): CA 61.293 61.293 60.588 0.705 RESID 80 (I): CB 36.412 36.412 39.105 -2.693 RESID 80 (I): H 8.189 8.189 8.259 -0.070 RESID 81 (R): N 128.585 128.585 127.153 1.432 RESID 81 (R): HA 4.367 4.367 4.428 -0.061 RESID 81 (R): CA 52.745 52.745 55.001 -2.256 RESID 81 (R): CB 27.133 27.133 30.626 -3.493 RESID 81 (R): H 8.367 8.367 8.549 -0.182 RESID 82 (L): HA 4.145 4.145 4.568 -0.423 RESID 82 (L): C 177.546 177.546 177.107 0.439 RESID 82 (L): CA 56.857 56.857 55.778 1.079 RESID 82 (L): CB 42.266 42.266 41.836 0.430 RESID 82 (L): H 8.226 8.226 8.440 -0.214 RESID 83 (N): N 115.779 115.779 116.442 -0.663 RESID 83 (N): HA 4.913 4.913 4.733 0.180 RESID 83 (N): C 175.764 175.764 176.489 -0.725 RESID 83 (N): CA 51.627 51.627 52.776 -1.149 RESID 83 (N): CB 37.505 37.505 37.938 -0.433 RESID 83 (N): H 8.628 8.628 8.281 0.347 RESID 84 (R): N 121.554 121.554 118.669 2.885 RESID 84 (R): HA 4.637 4.637 4.095 0.542 RESID 84 (R): C 177.197 177.197 176.930 0.267 RESID 84 (R): CA 56.695 56.695 58.165 -1.470 RESID 84 (R): CB 29.361 29.361 29.579 -0.218 RESID 84 (R): H 8.593 8.593 8.514 0.079 RESID 85 (S): N 116.623 116.623 111.938 4.685 RESID 85 (S): HA 4.628 4.628 4.472 0.156 RESID 85 (S): C 174.403 174.403 175.192 -0.789 RESID 85 (S): CA 58.827 58.827 59.098 -0.271 RESID 85 (S): CB 62.996 62.996 63.967 -0.971 RESID 85 (S): H 8.567 8.567 8.104 0.463 RESID 86 (E): N 121.171 121.171 122.995 -1.824 RESID 86 (E): HA 3.864 3.864 4.331 -0.467 RESID 86 (E): C 174.422 174.422 175.464 -1.042 RESID 86 (E): CA 57.520 57.520 56.600 0.920 RESID 86 (E): CB 31.292 31.292 30.774 0.518 RESID 86 (E): H 7.219 7.219 8.332 -1.113 RESID 87 (R): N 118.124 118.124 118.491 -0.367 RESID 87 (R): HA 4.687 4.687 4.858 -0.171 RESID 87 (R): C 173.408 173.408 174.650 -1.242 RESID 87 (R): CA 54.387 54.387 55.572 -1.185 RESID 87 (R): CB 31.544 31.544 33.504 -1.960 RESID 87 (R): H 7.263 7.263 8.315 -1.052 RESID 88 (W): N 121.383 121.383 120.420 0.963 RESID 88 (W): HA 4.899 4.899 4.995 -0.096 RESID 88 (W): CA 54.508 54.508 57.434 -2.926 RESID 88 (W): CB 33.610 33.610 31.971 1.639 RESID 88 (W): H 8.811 8.811 8.952 -0.141 RESID 89 (D): N 119.285 119.285 119.824 -0.539 RESID 89 (D): HA 5.602 5.602 4.687 0.915 RESID 89 (D): C 173.648 173.648 175.146 -1.498 RESID 89 (D): CA 54.558 54.558 54.986 -0.428 RESID 89 (D): CB 40.438 40.438 42.373 -1.935 RESID 89 (D): H 8.552 8.552 8.777 -0.225 RESID 90 (A): N 121.014 121.014 119.168 1.846 RESID 90 (A): HA 5.095 5.095 4.808 0.287 RESID 90 (A): C 175.076 175.076 175.054 0.022 RESID 90 (A): CA 52.089 52.089 51.584 0.505 RESID 90 (A): CB 23.118 23.118 22.037 1.081 RESID 90 (A): H 8.449 8.449 8.120 0.329 RESID 91 (Y): N 118.243 118.243 118.304 -0.061 RESID 91 (Y): HA 5.072 5.072 4.972 0.100 RESID 91 (Y): C 174.671 174.671 175.106 -0.435 RESID 91 (Y): CA 58.787 58.787 57.854 0.933 RESID 91 (Y): CB 40.686 40.686 42.149 -1.463 RESID 91 (Y): H 8.421 8.421 8.254 0.167 RESID 92 (C): N 119.931 119.931 118.015 1.916 RESID 92 (C): HA 5.263 5.263 5.106 0.157 RESID 92 (C): C 172.698 172.698 173.081 -0.383 RESID 92 (C): CA 50.601 50.601 58.237 -7.636 RESID 92 (C): CB 37.818 37.818 32.255 5.563 RESID 92 (C): H 8.459 8.459 8.678 -0.219 RESID 93 (Y): N 120.805 120.805 120.689 0.116 RESID 93 (Y): HA 4.903 4.903 4.751 0.152 RESID 93 (Y): C 173.902 173.902 172.613 1.289 RESID 93 (Y): CA 57.096 57.096 58.179 -1.083 RESID 93 (Y): CB 41.665 41.665 41.608 0.057 RESID 93 (Y): H 9.410 9.410 8.526 0.884 RESID 94 (N): N 124.511 124.511 123.272 1.239 RESID 94 (N): HA 4.774 4.774 5.095 -0.321 RESID 94 (N): CA 49.599 49.599 51.331 -1.732 RESID 94 (N): CB 41.642 41.642 42.130 -0.488 RESID 94 (N): H 7.832 7.832 7.612 0.220 RESID 95 (P): HA 4.141 4.141 4.247 -0.106 RESID 95 (P): C 176.345 176.345 175.124 1.221 RESID 95 (P): CA 63.800 63.800 63.838 -0.038 RESID 95 (P): CB 32.046 32.046 31.342 0.704 RESID 96 (H): N 116.009 116.009 114.652 1.357 RESID 96 (H): HA 4.623 4.623 4.682 -0.059 RESID 96 (H): C 173.999 173.999 174.940 -0.941 RESID 96 (H): CA 55.046 55.046 54.799 0.247 RESID 96 (H): CB 28.821 28.821 29.102 -0.281 RESID 96 (H): H 8.354 8.354 7.400 0.954 RESID 97 (A): N 123.775 123.775 123.727 0.048 RESID 97 (A): HA 4.269 4.269 4.110 0.159 RESID 97 (A): C 176.350 176.350 176.971 -0.621 RESID 97 (A): CA 51.796 51.796 54.091 -2.295 RESID 97 (A): CB 19.648 19.648 19.672 -0.024 RESID 97 (A): H 7.387 7.387 7.684 -0.297 N HA C CA CB H RESID 3 (Y): -7.611 -0.014 -0.544 -0.749 -1.557 0.355 RESID 4 (H): -5.460 0.156 -1.418 -3.024 0.175 0.953 RESID 5 (R): 4.409 0.098 -0.986 -0.753 0.445 1.027 RESID 6 (E): -0.248 -0.078 1.324 -1.640 0.678 -0.178 RESID 7 (A): -2.948 0.028 0.457 -0.624 0.821 0.254 RESID 8 (R): -0.423 -0.238 0.589 0.878 -1.130 0.198 RESID 9 (S): -5.971 -0.301 -0.160 0.045 -0.972 -0.381 RESID 10 (G): -0.991 ----- -2.070 -0.406 ----- -0.418 RESID 11 (K): 1.605 -0.385 0.817 2.092 1.731 -0.298 RESID 12 (Y): 3.422 -0.223 -1.174 -4.558 -4.436 1.658 RESID 13 (K): -5.288 0.068 2.402 -0.888 2.093 0.188 RESID 14 (L): 1.383 0.009 1.657 1.167 -0.373 1.780 RESID 15 (T): 0.069 1.029 -0.021 2.278 -1.201 0.634 RESID 16 (Y): -3.216 -1.522 -0.502 -1.885 -1.203 -0.707 RESID 17 (A): -1.178 -0.152 2.283 -0.047 0.051 0.358 RESID 18 (E): -0.010 -0.125 0.502 -0.126 1.283 -0.324 RESID 19 (A): 1.815 -0.135 -2.010 -0.183 1.405 0.928 RESID 20 (K): -0.258 -0.714 -0.265 1.089 1.015 0.549 RESID 21 (A): -4.354 -0.064 1.536 0.311 -0.250 0.250 RESID 22 (V): 3.476 -0.027 2.055 1.004 -1.528 0.796 RESID 23 (C): 1.285 -0.387 3.746 -2.537 4.792 -0.144 RESID 24 (E): -2.004 0.171 3.328 -0.433 -0.003 -0.826 RESID 25 (F): 4.360 -0.007 1.538 0.104 -0.535 1.070 RESID 26 (E): -3.634 -0.131 -1.666 0.013 0.336 -1.082 RESID 27 (G): -1.864 ----- -0.863 0.068 ----- -0.168 RESID 28 (G): -0.668 ----- -1.461 -1.631 ----- -0.309 RESID 29 (H): 0.489 0.242 0.422 -1.522 -0.171 0.312 RESID 30 (L): 0.694 0.387 1.380 2.413 -0.321 1.460 RESID 31 (A): 0.901 0.057 -0.272 -0.824 0.134 1.060 RESID 32 (T): -5.630 -0.071 0.137 0.325 -0.622 0.746 RESID 33 (Y): -1.561 -0.362 -0.280 0.229 0.104 -0.478 RESID 34 (K): -2.599 -0.122 1.526 0.344 0.549 0.743 RESID 35 (Q): 0.776 -0.171 0.335 -0.063 -1.764 -0.003 RESID 36 (L): 3.405 0.084 -0.654 0.438 0.382 -0.361 RESID 37 (E): 1.620 0.463 0.061 -0.975 -0.752 0.890 RESID 38 (A): 0.684 -0.231 2.012 1.087 -0.451 0.376 RESID 39 (A): -1.713 0.099 0.135 -0.162 -0.887 0.042 RESID 40 (R): 6.543 0.452 1.827 0.189 1.059 0.776 RESID 41 (K): -0.745 -0.268 0.603 1.399 0.898 0.637 RESID 42 (I): -6.942 0.305 0.276 -0.446 -0.083 -0.836 RESID 43 (G): -0.069 ----- -0.894 0.470 ----- 0.010 RESID 44 (F): 3.357 0.085 -3.133 0.496 -0.086 0.256 RESID 45 (H): 2.053 0.063 1.567 0.537 3.845 -0.441 RESID 46 (V): 3.209 -0.484 ----- 0.739 1.647 0.192 RESID 47 (C): -1.372 -0.218 -1.821 -3.442 20.164 -0.077 RESID 48 (A): -7.186 -0.278 -1.097 -0.633 -2.631 -1.345 RESID 49 (A): 6.131 -1.873 -1.082 2.951 -2.517 -0.025 RESID 50 (G): -2.352 ----- -1.207 -1.217 ----- 0.866 RESID 51 (W): 2.116 -0.329 -1.555 1.564 0.093 0.130 RESID 52 (M): -0.296 -0.121 -0.524 0.788 2.056 0.134 RESID 53 (A): -1.217 -0.043 -0.411 -0.343 0.475 -0.208 RESID 54 (K): -6.825 0.007 -0.131 0.359 -1.049 -0.282 RESID 55 (G): -0.907 ----- -0.651 0.471 ----- 0.001 RESID 56 (R): 2.663 0.433 -0.700 -1.815 -0.039 -0.926 RESID 57 (V): 2.228 -0.372 -0.045 0.755 -0.091 -0.508 RESID 58 (G): 0.724 ----- -0.504 0.565 ----- 0.000 RESID 59 (Y): -3.594 -0.959 ----- 1.481 -4.072 -0.615 RESID 60 (P): ----- 0.105 ----- -1.112 1.264 ----- RESID 61 (I): ----- -0.179 ----- -1.562 -3.495 ----- RESID 62 (V): ----- -0.049 ----- 0.715 2.103 3.472 RESID 63 (K): 3.533 0.222 ----- -1.081 -1.166 0.369 RESID 64 (P): ----- 0.132 ----- 0.104 -0.097 ----- RESID 65 (G): ----- ----- ----- 1.484 ----- 0.071 RESID 66 (P): ----- -0.250 -1.073 0.255 -0.150 ----- RESID 67 (N): -2.393 0.346 -0.941 -1.552 0.489 -0.408 RESID 68 (C): 5.985 0.210 ----- -4.262 14.275 0.152 RESID 70 (F): ----- -0.016 ----- 0.761 -1.518 ----- RESID 71 (G): -1.746 ----- ----- 2.032 ----- 0.846 RESID 72 (K): 1.143 -0.059 -0.858 -0.449 0.438 -1.459 RESID 73 (T): 0.168 -0.182 -0.939 0.168 -0.309 -0.165 RESID 74 (G): -0.759 ----- -2.383 -1.794 ----- -0.424 RESID 75 (I): 3.175 0.609 2.056 -2.559 -1.888 0.568 RESID 76 (I): 8.309 -0.474 -0.734 0.053 -4.476 0.609 RESID 77 (D): 0.416 0.305 1.915 -1.067 3.059 -0.182 RESID 78 (Y): 3.070 0.014 0.712 -4.080 -3.798 0.664 RESID 79 (G): 3.680 ----- 0.024 -0.640 ----- 0.820 RESID 80 (I): -4.805 -0.435 1.583 0.705 -2.693 -0.070 RESID 81 (R): 1.432 -0.061 ----- -2.256 -3.493 -0.182 RESID 82 (L): ----- -0.423 0.439 1.079 0.430 -0.214 RESID 83 (N): -0.663 0.180 -0.725 -1.149 -0.433 0.347 RESID 84 (R): 2.885 0.542 0.267 -1.470 -0.218 0.079 RESID 85 (S): 4.685 0.156 -0.789 -0.271 -0.971 0.463 RESID 86 (E): -1.824 -0.467 -1.042 0.920 0.518 -1.113 RESID 87 (R): -0.367 -0.171 -1.242 -1.185 -1.960 -1.052 RESID 88 (W): 0.963 -0.096 ----- -2.926 1.639 -0.141 RESID 89 (D): -0.539 0.915 -1.498 -0.428 -1.935 -0.225 RESID 90 (A): 1.846 0.287 0.022 0.505 1.081 0.329 RESID 91 (Y): -0.061 0.100 -0.435 0.933 -1.463 0.167 RESID 92 (C): 1.916 0.157 -0.383 -7.636 5.563 -0.219 RESID 93 (Y): 0.116 0.152 1.289 -1.083 0.057 0.884 RESID 94 (N): 1.239 -0.321 ----- -1.732 -0.488 0.220 RESID 95 (P): ----- -0.106 1.221 -0.038 0.704 ----- RESID 96 (H): 1.357 -0.059 -0.941 0.247 -0.281 0.954 RESID 97 (A): 0.048 0.159 -0.621 -2.295 -0.024 -0.297 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 86 Average Difference: -0.071 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 106 Average Difference: 0.044 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.310 ppm Count: 81 Average Difference: 0.007 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.658 ppm Count: 95 Average Difference: 0.396 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 3.225 ppm Count: 84 Average Difference: -0.218 +/- 3.237 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 89 Average Difference: -0.164 +/- 0.735 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 114.302 8.440 RESID 2 (V): HA 5.257 5.257 4.592 0.665 RESID 2 (V): C 174.533 174.533 173.417 1.116 RESID 2 (V): CA 60.536 60.536 59.618 0.918 RESID 2 (V): CB 33.278 33.278 34.195 -0.917 RESID 2 (V): H 8.486 8.486 7.408 1.078 RESID 3 (Y): N 120.172 120.172 126.262 -6.090 RESID 3 (Y): HA 4.964 4.964 4.868 0.096 RESID 3 (Y): C 173.399 173.399 174.196 -0.797 RESID 3 (Y): CA 56.073 56.073 56.792 -0.719 RESID 3 (Y): CB 40.278 40.278 41.855 -1.577 RESID 3 (Y): H 8.715 8.715 8.810 -0.095 RESID 4 (H): N 121.237 121.237 124.149 -2.912 RESID 4 (H): HA 4.929 4.929 4.763 0.166 RESID 4 (H): C 172.844 172.844 174.448 -1.604 RESID 4 (H): CA 54.154 54.154 55.004 -0.850 RESID 4 (H): CB 30.961 30.961 31.148 -0.187 RESID 4 (H): H 9.414 9.414 7.944 1.470 RESID 5 (R): N 128.770 128.770 120.911 7.859 RESID 5 (R): HA 4.619 4.619 4.719 -0.100 RESID 5 (R): C 172.967 172.967 174.089 -1.122 RESID 5 (R): CA 53.177 53.177 55.500 -2.323 RESID 5 (R): CB 33.832 33.832 33.955 -0.122 RESID 5 (R): H 8.805 8.805 8.302 0.503 RESID 6 (E): N 121.037 121.037 120.298 0.739 RESID 6 (E): HA 4.490 4.490 4.512 -0.022 RESID 6 (E): C 176.264 176.264 174.619 1.645 RESID 6 (E): CA 53.336 53.336 54.608 -1.272 RESID 6 (E): CB 33.133 33.133 32.943 0.190 RESID 6 (E): H 8.232 8.232 8.550 -0.318 RESID 7 (A): N 123.438 123.438 124.233 -0.795 RESID 7 (A): HA 4.215 4.215 4.237 -0.022 RESID 7 (A): C 178.419 178.419 178.673 -0.254 RESID 7 (A): CA 52.182 52.182 53.193 -1.011 RESID 7 (A): CB 20.128 20.128 19.394 0.734 RESID 7 (A): H 8.756 8.756 8.542 0.214 RESID 8 (R): N 122.559 122.559 122.537 0.022 RESID 8 (R): HA 3.998 3.998 4.109 -0.111 RESID 8 (R): C 177.448 177.448 176.646 0.802 RESID 8 (R): CA 58.660 58.660 58.026 0.634 RESID 8 (R): CB 29.406 29.406 30.312 -0.906 RESID 8 (R): H 8.945 8.945 8.866 0.079 RESID 9 (S): N 107.309 107.309 111.624 -4.315 RESID 9 (S): HA 4.261 4.261 4.597 -0.336 RESID 9 (S): C 174.411 174.411 174.140 0.271 RESID 9 (S): CA 58.081 58.081 57.221 0.860 RESID 9 (S): CB 62.972 62.972 63.968 -0.996 RESID 9 (S): H 7.445 7.445 8.082 -0.637 RESID 10 (G): N 109.574 109.574 109.171 0.403 RESID 10 (G): C 171.580 171.580 173.135 -1.555 RESID 10 (G): CA 44.036 44.036 45.423 -1.387 RESID 10 (G): H 7.379 7.379 7.240 0.139 RESID 11 (K): N 121.683 121.683 117.217 4.466 RESID 11 (K): HA 3.993 3.993 4.185 -0.192 RESID 11 (K): C 175.995 175.995 173.819 2.176 RESID 11 (K): CA 57.374 57.374 56.609 0.765 RESID 11 (K): CB 34.009 34.009 33.940 0.069 RESID 11 (K): H 8.040 8.040 8.096 -0.056 RESID 12 (Y): N 122.956 122.956 118.503 4.453 RESID 12 (Y): HA 3.990 3.990 4.704 -0.714 RESID 12 (Y): C 173.905 173.905 174.426 -0.521 RESID 12 (Y): CA 54.397 54.397 57.593 -3.196 RESID 12 (Y): CB 32.105 32.105 38.603 -6.498 RESID 12 (Y): H 9.830 9.830 7.893 1.937 RESID 13 (K): N 114.683 114.683 120.631 -5.948 RESID 13 (K): HA 4.577 4.577 4.603 -0.026 RESID 13 (K): C 176.999 176.999 174.714 2.285 RESID 13 (K): CA 55.014 55.014 55.909 -0.895 RESID 13 (K): CB 35.021 35.021 32.856 2.165 RESID 13 (K): H 8.445 8.445 8.284 0.161 RESID 14 (L): N 123.176 123.176 121.219 1.957 RESID 14 (L): HA 5.122 5.122 5.161 -0.039 RESID 14 (L): C 178.304 178.304 176.409 1.895 RESID 14 (L): CA 54.800 54.800 53.741 1.059 RESID 14 (L): CB 43.528 43.528 44.448 -0.920 RESID 14 (L): H 9.479 9.479 7.672 1.807 RESID 15 (T): N 116.144 116.144 118.725 -2.581 RESID 15 (T): HA 5.485 5.485 4.883 0.602 RESID 15 (T): C 174.697 174.697 174.832 -0.135 RESID 15 (T): CA 61.722 61.722 60.720 1.002 RESID 15 (T): CB 70.914 70.914 71.486 -0.572 RESID 15 (T): H 8.792 8.792 8.398 0.394 RESID 16 (Y): N 120.594 120.594 124.301 -3.707 RESID 16 (Y): HA 2.375 2.375 3.912 -1.537 RESID 16 (Y): C 176.133 176.133 176.722 -0.589 RESID 16 (Y): CA 61.408 61.408 62.612 -1.204 RESID 16 (Y): CB 36.889 36.889 37.805 -0.916 RESID 16 (Y): H 7.402 7.402 8.467 -1.065 RESID 17 (A): N 118.108 118.108 119.709 -1.601 RESID 17 (A): HA 3.509 3.509 3.528 -0.019 RESID 17 (A): C 181.575 181.575 179.585 1.990 RESID 17 (A): CA 54.732 54.732 55.022 -0.290 RESID 17 (A): CB 18.124 18.124 17.924 0.200 RESID 17 (A): H 8.545 8.545 8.283 0.262 RESID 18 (E): N 117.696 117.696 118.793 -1.097 RESID 18 (E): HA 3.879 3.879 4.015 -0.136 RESID 18 (E): C 178.624 178.624 178.884 -0.260 RESID 18 (E): CA 58.432 58.432 59.078 -0.646 RESID 18 (E): CB 30.814 30.814 29.453 1.361 RESID 18 (E): H 7.327 7.327 8.213 -0.886 RESID 19 (A): N 124.629 124.629 121.781 2.848 RESID 19 (A): HA 3.871 3.871 3.993 -0.122 RESID 19 (A): C 177.371 177.371 179.245 -1.874 RESID 19 (A): CA 54.955 54.955 55.410 -0.455 RESID 19 (A): CB 19.893 19.893 18.462 1.431 RESID 19 (A): H 8.744 8.744 8.720 0.024 RESID 20 (K): N 117.842 117.842 117.070 0.772 RESID 20 (K): HA 3.435 3.435 4.066 -0.631 RESID 20 (K): C 178.017 178.017 177.778 0.239 RESID 20 (K): CA 60.086 60.086 58.611 1.475 RESID 20 (K): CB 33.186 33.186 32.211 0.975 RESID 20 (K): H 8.188 8.188 7.537 0.651 RESID 21 (A): N 117.564 117.564 121.740 -4.176 RESID 21 (A): HA 4.040 4.040 4.233 -0.193 RESID 21 (A): C 180.598 180.598 178.788 1.810 RESID 21 (A): CA 54.991 54.991 54.367 0.624 RESID 21 (A): CB 18.071 18.071 18.866 -0.795 RESID 21 (A): H 7.382 7.382 7.607 -0.225 RESID 22 (V): N 120.351 120.351 116.284 4.067 RESID 22 (V): HA 3.883 3.883 3.783 0.101 RESID 22 (V): C 177.921 177.921 175.841 2.080 RESID 22 (V): CA 66.242 66.242 63.957 2.285 RESID 22 (V): CB 31.136 31.136 31.999 -0.863 RESID 22 (V): H 8.203 8.203 7.526 0.677 RESID 23 (C): N 116.368 116.368 115.774 0.594 RESID 23 (C): HA 4.352 4.352 4.715 -0.363 RESID 23 (C): C 178.687 178.687 173.492 5.195 RESID 23 (C): CA 55.224 55.224 57.975 -2.751 RESID 23 (C): CB 33.542 33.542 30.270 3.272 RESID 23 (C): H 7.788 7.788 7.470 0.318 RESID 24 (E): N 120.341 120.341 116.882 3.459 RESID 24 (E): HA 4.259 4.259 3.968 0.291 RESID 24 (E): C 180.516 180.516 177.745 2.771 RESID 24 (E): CA 58.412 58.412 58.749 -0.337 RESID 24 (E): CB 28.855 28.855 28.988 -0.133 RESID 24 (E): H 8.196 8.196 9.131 -0.935 RESID 25 (F): N 124.937 124.937 118.948 5.989 RESID 25 (F): HA 4.267 4.267 4.206 0.061 RESID 25 (F): C 177.593 177.593 176.385 1.208 RESID 25 (F): CA 60.845 60.845 60.910 -0.065 RESID 25 (F): CB 39.035 39.035 39.355 -0.320 RESID 25 (F): H 8.946 8.946 8.303 0.643 RESID 26 (E): N 114.486 114.486 119.051 -4.565 RESID 26 (E): HA 4.090 4.090 4.226 -0.136 RESID 26 (E): C 175.712 175.712 177.109 -1.397 RESID 26 (E): CA 56.249 56.249 56.098 0.151 RESID 26 (E): CB 29.418 29.418 28.810 0.608 RESID 26 (E): H 7.359 7.359 8.429 -1.070 RESID 27 (G): N 106.503 106.503 108.467 -1.964 RESID 27 (G): C 174.107 174.107 174.688 -0.581 RESID 27 (G): CA 45.426 45.426 44.855 0.571 RESID 27 (G): H 7.695 7.695 7.530 0.165 RESID 28 (G): N 109.515 109.515 108.783 0.732 RESID 28 (G): C 172.079 172.079 173.050 -0.971 RESID 28 (G): CA 43.788 43.788 44.356 -0.568 RESID 28 (G): H 7.745 7.745 8.016 -0.271 RESID 29 (H): N 116.220 116.220 122.049 -5.829 RESID 29 (H): HA 4.865 4.865 4.772 0.093 RESID 29 (H): C 174.118 174.118 174.929 -0.811 RESID 29 (H): CA 54.169 54.169 53.905 0.264 RESID 29 (H): CB 33.436 33.436 31.830 1.606 RESID 29 (H): H 8.412 8.412 8.181 0.231 RESID 30 (L): N 124.046 124.046 120.236 3.810 RESID 30 (L): HA 4.912 4.912 4.539 0.373 RESID 30 (L): C 178.158 178.158 178.044 0.114 RESID 30 (L): CA 56.817 56.817 55.385 1.432 RESID 30 (L): CB 42.534 42.534 42.558 -0.024 RESID 30 (L): H 9.399 9.399 8.880 0.519 RESID 31 (A): N 126.730 126.730 125.125 1.605 RESID 31 (A): HA 4.403 4.403 4.162 0.241 RESID 31 (A): C 176.879 176.879 177.188 -0.309 RESID 31 (A): CA 52.006 52.006 52.419 -0.413 RESID 31 (A): CB 19.593 19.593 18.073 1.520 RESID 31 (A): H 9.331 9.331 8.354 0.977 RESID 32 (T): N 111.206 111.206 118.196 -6.990 RESID 32 (T): HA 4.528 4.528 4.315 0.213 RESID 32 (T): C 174.899 174.899 175.289 -0.390 RESID 32 (T): CA 59.818 59.818 60.490 -0.672 RESID 32 (T): CB 70.949 70.949 70.504 0.445 RESID 32 (T): H 8.511 8.511 7.852 0.659 RESID 33 (Y): N 121.971 121.971 123.191 -1.220 RESID 33 (Y): HA 3.745 3.745 4.048 -0.303 RESID 33 (Y): C 176.176 176.176 177.034 -0.858 RESID 33 (Y): CA 62.320 62.320 63.011 -0.691 RESID 33 (Y): CB 38.737 38.737 38.521 0.216 RESID 33 (Y): H 8.623 8.623 8.967 -0.344 RESID 34 (K): N 116.509 116.509 118.380 -1.871 RESID 34 (K): HA 3.905 3.905 3.850 0.055 RESID 34 (K): C 180.207 180.207 178.591 1.616 RESID 34 (K): CA 59.854 59.854 60.195 -0.341 RESID 34 (K): CB 32.743 32.743 32.159 0.584 RESID 34 (K): H 8.284 8.284 8.116 0.168 RESID 35 (Q): N 119.270 119.270 118.325 0.945 RESID 35 (Q): HA 3.822 3.822 4.005 -0.183 RESID 35 (Q): C 179.050 179.050 178.891 0.159 RESID 35 (Q): CA 58.402 58.402 58.589 -0.187 RESID 35 (Q): CB 26.715 26.715 27.878 -1.163 RESID 35 (Q): H 7.747 7.747 8.048 -0.301 RESID 36 (L): N 122.992 122.992 120.930 2.062 RESID 36 (L): HA 3.891 3.891 3.621 0.270 RESID 36 (L): C 177.812 177.812 178.583 -0.771 RESID 36 (L): CA 58.166 58.166 58.334 -0.168 RESID 36 (L): CB 41.981 41.981 41.470 0.511 RESID 36 (L): H 8.473 8.473 8.653 -0.180 RESID 37 (E): N 120.512 120.512 119.642 0.870 RESID 37 (E): HA 4.244 4.244 3.664 0.580 RESID 37 (E): C 177.984 177.984 178.529 -0.545 RESID 37 (E): CA 58.018 58.018 59.645 -1.627 RESID 37 (E): CB 28.236 28.236 29.353 -1.117 RESID 37 (E): H 8.526 8.526 8.405 0.121 RESID 38 (A): N 121.256 121.256 120.930 0.326 RESID 38 (A): HA 3.995 3.995 4.019 -0.024 RESID 38 (A): C 180.513 180.513 179.034 1.479 RESID 38 (A): CA 54.968 54.968 54.593 0.375 RESID 38 (A): CB 17.792 17.792 18.263 -0.471 RESID 38 (A): H 7.806 7.806 7.546 0.260 RESID 39 (A): N 120.185 120.185 120.289 -0.104 RESID 39 (A): HA 4.164 4.164 4.150 0.014 RESID 39 (A): C 180.063 180.063 179.606 0.457 RESID 39 (A): CA 54.064 54.064 53.715 0.349 RESID 39 (A): CB 17.883 17.883 18.873 -0.990 RESID 39 (A): H 7.495 7.495 7.373 0.122 RESID 40 (R): N 124.604 124.604 120.070 4.534 RESID 40 (R): HA 4.658 4.658 4.112 0.546 RESID 40 (R): C 180.610 180.610 178.807 1.803 RESID 40 (R): CA 58.559 58.559 58.564 -0.005 RESID 40 (R): CB 30.707 30.707 29.784 0.923 RESID 40 (R): H 8.789 8.789 8.452 0.337 RESID 41 (K): N 117.810 117.810 118.184 -0.374 RESID 41 (K): HA 3.925 3.925 4.152 -0.227 RESID 41 (K): C 178.134 178.134 177.927 0.207 RESID 41 (K): CA 59.409 59.409 57.803 1.606 RESID 41 (K): CB 32.786 32.786 31.746 1.040 RESID 41 (K): H 8.267 8.267 7.456 0.811 RESID 42 (I): N 110.889 110.889 118.940 -8.051 RESID 42 (I): HA 4.581 4.581 4.149 0.432 RESID 42 (I): C 176.527 176.527 175.963 0.564 RESID 42 (I): CA 60.751 60.751 60.242 0.508 RESID 42 (I): CB 37.739 37.739 38.095 -0.356 RESID 42 (I): H 7.263 7.263 8.105 -0.842 RESID 43 (G): N 108.366 108.366 108.745 -0.379 RESID 43 (G): C 173.880 173.880 174.031 -0.151 RESID 43 (G): CA 45.585 45.585 44.971 0.614 RESID 43 (G): H 7.816 7.816 7.612 0.204 RESID 44 (F): N 125.650 125.650 120.440 5.210 RESID 44 (F): HA 4.510 4.510 4.455 0.055 RESID 44 (F): C 171.183 171.183 174.853 -3.670 RESID 44 (F): CA 59.012 59.012 59.086 -0.074 RESID 44 (F): CB 39.986 39.986 40.273 -0.287 RESID 44 (F): H 8.003 8.003 7.575 0.428 RESID 45 (H): N 126.999 126.999 125.952 1.047 RESID 45 (H): HA 4.728 4.728 4.723 0.005 RESID 45 (H): C 175.134 175.134 173.244 1.890 RESID 45 (H): CA 55.539 55.539 56.048 -0.509 RESID 45 (H): CB 34.586 34.586 30.935 3.651 RESID 45 (H): H 7.326 7.326 7.902 -0.576 RESID 46 (V): N 126.425 126.425 126.657 -0.232 RESID 46 (V): HA 3.665 3.665 3.996 -0.331 RESID 46 (V): CA 61.647 61.647 61.281 0.366 RESID 46 (V): CB 35.141 35.141 34.718 0.423 RESID 46 (V): H 8.147 8.147 7.939 0.208 RESID 47 (C): N 127.308 127.308 129.464 -2.156 RESID 47 (C): HA 4.470 4.470 4.595 -0.125 RESID 47 (C): C 172.533 172.533 173.947 -1.414 RESID 47 (C): CA 55.259 55.259 58.003 -2.744 RESID 47 (C): CB 44.867 44.867 24.442 20.425 RESID 47 (C): H 8.675 8.675 8.759 -0.084 RESID 48 (A): N 120.376 120.376 130.225 -9.849 RESID 48 (A): HA 4.278 4.278 4.649 -0.371 RESID 48 (A): C 173.936 173.936 175.680 -1.744 RESID 48 (A): CA 51.286 51.286 52.038 -0.752 RESID 48 (A): CB 19.831 19.831 20.699 -0.868 RESID 48 (A): H 6.500 6.500 7.665 -1.165 RESID 49 (A): N 130.715 130.715 125.919 4.796 RESID 49 (A): HA 3.834 3.834 4.938 -1.104 RESID 49 (A): C 176.061 176.061 177.189 -1.128 RESID 49 (A): CA 53.466 53.466 52.026 1.440 RESID 49 (A): CB 18.332 18.332 19.766 -1.434 RESID 49 (A): H 8.424 8.424 8.305 0.119 RESID 50 (G): N 107.085 107.085 109.683 -2.598 RESID 50 (G): C 170.793 170.793 172.288 -1.495 RESID 50 (G): CA 43.792 43.792 44.361 -0.569 RESID 50 (G): H 8.746 8.746 8.055 0.691 RESID 51 (W): N 121.565 121.565 119.758 1.807 RESID 51 (W): HA 4.960 4.960 5.013 -0.053 RESID 51 (W): C 174.095 174.095 175.894 -1.799 RESID 51 (W): CA 58.852 58.852 57.821 1.031 RESID 51 (W): CB 32.034 32.034 31.715 0.319 RESID 51 (W): H 8.596 8.596 7.913 0.683 RESID 52 (M): N 118.713 118.713 117.086 1.627 RESID 52 (M): HA 4.945 4.945 5.045 -0.100 RESID 52 (M): C 174.575 174.575 175.150 -0.575 RESID 52 (M): CA 54.277 54.277 53.801 0.476 RESID 52 (M): CB 39.146 39.146 37.198 1.948 RESID 52 (M): H 9.116 9.116 9.191 -0.075 RESID 53 (A): N 120.116 120.116 122.283 -2.167 RESID 53 (A): HA 4.186 4.186 4.265 -0.079 RESID 53 (A): C 178.250 178.250 178.348 -0.098 RESID 53 (A): CA 53.791 53.791 54.057 -0.266 RESID 53 (A): CB 19.462 19.462 19.018 0.444 RESID 53 (A): H 8.517 8.517 8.651 -0.134 RESID 54 (K): N 112.641 112.641 119.843 -7.202 RESID 54 (K): HA 3.857 3.857 3.920 -0.063 RESID 54 (K): C 175.913 175.913 176.382 -0.469 RESID 54 (K): CA 57.608 57.608 56.688 0.920 RESID 54 (K): CB 29.796 29.796 29.199 0.597 RESID 54 (K): H 8.866 8.866 8.963 -0.097 RESID 55 (G): N 104.227 104.227 103.284 0.943 RESID 55 (G): C 173.820 173.820 174.143 -0.323 RESID 55 (G): CA 45.933 45.933 45.115 0.818 RESID 55 (G): H 8.239 8.239 7.657 0.582 RESID 56 (R): N 122.045 122.045 119.732 2.313 RESID 56 (R): HA 4.771 4.771 4.258 0.513 RESID 56 (R): C 173.828 173.828 174.514 -0.686 RESID 56 (R): CA 55.010 55.010 57.020 -2.010 RESID 56 (R): CB 31.939 31.939 31.495 0.444 RESID 56 (R): H 6.825 6.825 7.532 -0.708 RESID 57 (V): N 122.581 122.581 123.016 -0.435 RESID 57 (V): HA 4.632 4.632 5.094 -0.462 RESID 57 (V): C 173.775 173.775 173.520 0.255 RESID 57 (V): CA 59.946 59.946 59.411 0.535 RESID 57 (V): CB 35.191 35.191 34.668 0.523 RESID 57 (V): H 7.084 7.084 8.365 -1.281 RESID 58 (G): N 112.994 112.994 113.173 -0.179 RESID 58 (G): C 171.431 171.431 171.300 0.131 RESID 58 (G): CA 46.285 46.285 45.399 0.886 RESID 58 (G): H 8.112 8.112 7.737 0.375 RESID 59 (Y): N 111.540 111.540 115.001 -3.461 RESID 59 (Y): HA 4.337 4.337 5.154 -0.817 RESID 59 (Y): CA 55.972 55.972 54.499 1.473 RESID 59 (Y): CB 34.363 34.363 39.504 -5.141 RESID 59 (Y): H 7.796 7.796 7.919 -0.123 RESID 60 (P): HA 4.497 4.497 4.605 -0.108 RESID 60 (P): CA 62.231 62.231 63.097 -0.866 RESID 60 (P): CB 33.314 33.314 32.099 1.216 RESID 61 (I): HA 4.444 4.444 4.868 -0.424 RESID 61 (I): CA 56.601 56.601 59.737 -3.136 RESID 61 (I): CB 38.417 38.417 41.960 -3.543 RESID 62 (V): HA 3.935 3.935 3.995 -0.060 RESID 62 (V): CA 64.377 64.377 64.133 0.244 RESID 62 (V): CB 34.087 34.087 31.678 2.409 RESID 62 (V): H 11.229 11.229 8.633 2.596 RESID 63 (K): N 122.578 122.578 117.879 4.699 RESID 63 (K): HA 4.753 4.753 4.625 0.128 RESID 63 (K): CA 52.473 52.473 53.123 -0.651 RESID 63 (K): CB 32.983 32.983 32.748 0.235 RESID 63 (K): H 7.501 7.501 7.463 0.038 RESID 64 (P): HA 4.362 4.362 4.264 0.098 RESID 64 (P): CA 63.124 63.124 63.207 -0.083 RESID 64 (P): CB 32.121 32.121 31.982 0.139 RESID 65 (G): CA 45.512 45.512 42.899 2.613 RESID 65 (G): H 8.377 8.377 8.634 -0.257 RESID 66 (P): HA 4.010 4.010 4.432 -0.422 RESID 66 (P): C 177.072 177.072 177.061 0.011 RESID 66 (P): CA 64.765 64.765 64.745 0.020 RESID 66 (P): CB 32.121 32.121 32.130 -0.009 RESID 67 (N): N 114.419 114.419 116.850 -2.431 RESID 67 (N): HA 4.995 4.995 4.732 0.263 RESID 67 (N): C 173.872 173.872 174.786 -0.914 RESID 67 (N): CA 52.349 52.349 53.513 -1.164 RESID 67 (N): CB 38.955 38.955 38.828 0.127 RESID 67 (N): H 8.330 8.330 8.606 -0.276 RESID 68 (C): N 118.995 118.995 112.970 6.025 RESID 68 (C): HA 5.034 5.034 4.884 0.150 RESID 68 (C): CA 54.247 54.247 57.957 -3.710 RESID 68 (C): CB 44.260 44.260 31.078 13.182 RESID 68 (C): H 7.327 7.327 7.937 -0.610 RESID 70 (F): HA 4.305 4.305 4.428 -0.123 RESID 70 (F): CA 58.889 58.889 58.080 0.809 RESID 70 (F): CB 36.557 36.557 37.232 -0.675 RESID 71 (G): N 105.368 105.368 108.847 -3.479 RESID 71 (G): CA 46.043 46.043 44.852 1.191 RESID 71 (G): H 7.339 7.339 6.651 0.688 RESID 72 (K): N 120.404 120.404 117.296 3.108 RESID 72 (K): HA 4.264 4.264 4.453 -0.189 RESID 72 (K): C 175.440 175.440 174.994 0.446 RESID 72 (K): CA 56.413 56.413 55.496 0.917 RESID 72 (K): CB 33.686 33.686 33.625 0.061 RESID 72 (K): H 6.946 6.946 7.922 -0.976 RESID 73 (T): N 110.334 110.334 112.943 -2.609 RESID 73 (T): HA 4.233 4.233 4.420 -0.187 RESID 73 (T): C 173.774 173.774 175.061 -1.287 RESID 73 (T): CA 60.879 60.879 61.442 -0.563 RESID 73 (T): CB 70.841 70.841 70.730 0.111 RESID 73 (T): H 7.911 7.911 8.189 -0.278 RESID 74 (G): N 109.589 109.589 109.510 0.079 RESID 74 (G): C 172.715 172.715 173.925 -1.210 RESID 74 (G): CA 43.404 43.404 44.712 -1.308 RESID 74 (G): H 7.904 7.904 7.880 0.024 RESID 75 (I): N 120.787 120.787 119.701 1.086 RESID 75 (I): HA 4.221 4.221 3.647 0.574 RESID 75 (I): C 176.249 176.249 176.836 -0.587 RESID 75 (I): CA 59.422 59.422 62.642 -3.220 RESID 75 (I): CB 36.008 36.008 37.710 -1.702 RESID 75 (I): H 8.265 8.265 8.186 0.079 RESID 76 (I): N 134.542 134.542 125.665 8.877 RESID 76 (I): HA 3.587 3.587 4.082 -0.495 RESID 76 (I): C 173.769 173.769 174.542 -0.773 RESID 76 (I): CA 59.599 59.599 59.032 0.567 RESID 76 (I): CB 33.139 33.139 37.595 -4.456 RESID 76 (I): H 8.660 8.660 8.029 0.631 RESID 77 (D): N 126.213 126.213 121.301 4.912 RESID 77 (D): HA 4.790 4.790 4.355 0.435 RESID 77 (D): C 176.390 176.390 175.922 0.468 RESID 77 (D): CA 52.927 52.927 54.510 -1.583 RESID 77 (D): CB 44.224 44.224 41.268 2.956 RESID 77 (D): H 7.925 7.925 7.922 0.003 RESID 78 (Y): N 126.424 126.424 122.615 3.809 RESID 78 (Y): HA 4.780 4.780 4.506 0.274 RESID 78 (Y): C 177.025 177.025 175.997 1.028 RESID 78 (Y): CA 54.257 54.257 57.529 -3.272 RESID 78 (Y): CB 36.513 36.513 38.795 -2.282 RESID 78 (Y): H 9.313 9.313 8.180 1.133 RESID 79 (G): N 110.776 110.776 109.786 0.990 RESID 79 (G): C 172.389 172.389 174.543 -2.154 RESID 79 (G): CA 44.317 44.317 45.160 -0.843 RESID 79 (G): H 8.880 8.880 8.543 0.337 RESID 80 (I): N 117.437 117.437 117.367 0.070 RESID 80 (I): HA 3.897 3.897 3.768 0.129 RESID 80 (I): C 177.495 177.495 175.667 1.828 RESID 80 (I): CA 61.293 61.293 62.439 -1.146 RESID 80 (I): CB 36.412 36.412 37.037 -0.625 RESID 80 (I): H 8.189 8.189 8.279 -0.090 RESID 81 (R): N 128.585 128.585 125.873 2.712 RESID 81 (R): HA 4.367 4.367 4.486 -0.119 RESID 81 (R): CA 52.745 52.745 54.969 -2.224 RESID 81 (R): CB 27.133 27.133 31.413 -4.280 RESID 81 (R): H 8.367 8.367 8.610 -0.243 RESID 82 (L): HA 4.145 4.145 4.327 -0.182 RESID 82 (L): C 177.546 177.546 177.485 0.061 RESID 82 (L): CA 56.857 56.857 56.087 0.770 RESID 82 (L): CB 42.266 42.266 41.722 0.544 RESID 82 (L): H 8.226 8.226 8.539 -0.313 RESID 83 (N): N 115.779 115.779 117.652 -1.873 RESID 83 (N): HA 4.913 4.913 4.719 0.194 RESID 83 (N): C 175.764 175.764 176.775 -1.011 RESID 83 (N): CA 51.627 51.627 53.426 -1.799 RESID 83 (N): CB 37.505 37.505 36.888 0.617 RESID 83 (N): H 8.628 8.628 8.712 -0.084 RESID 84 (R): N 121.554 121.554 118.547 3.007 RESID 84 (R): HA 4.637 4.637 4.041 0.596 RESID 84 (R): C 177.197 177.197 176.956 0.241 RESID 84 (R): CA 56.695 56.695 58.679 -1.984 RESID 84 (R): CB 29.361 29.361 29.368 -0.007 RESID 84 (R): H 8.593 8.593 8.079 0.514 RESID 85 (S): N 116.623 116.623 112.551 4.072 RESID 85 (S): HA 4.628 4.628 4.497 0.131 RESID 85 (S): C 174.403 174.403 174.561 -0.158 RESID 85 (S): CA 58.827 58.827 59.872 -1.045 RESID 85 (S): CB 62.996 62.996 64.152 -1.156 RESID 85 (S): H 8.567 8.567 8.165 0.402 RESID 86 (E): N 121.171 121.171 121.251 -0.080 RESID 86 (E): HA 3.864 3.864 4.369 -0.505 RESID 86 (E): C 174.422 174.422 175.959 -1.537 RESID 86 (E): CA 57.520 57.520 56.233 1.288 RESID 86 (E): CB 31.292 31.292 30.952 0.340 RESID 86 (E): H 7.219 7.219 8.123 -0.904 RESID 87 (R): N 118.124 118.124 121.713 -3.589 RESID 87 (R): HA 4.687 4.687 4.669 0.018 RESID 87 (R): C 173.408 173.408 175.633 -2.225 RESID 87 (R): CA 54.387 54.387 55.726 -1.339 RESID 87 (R): CB 31.544 31.544 31.344 0.200 RESID 87 (R): H 7.263 7.263 8.554 -1.291 RESID 88 (W): N 121.383 121.383 121.485 -0.102 RESID 88 (W): HA 4.899 4.899 4.897 0.002 RESID 88 (W): CA 54.508 54.508 57.268 -2.760 RESID 88 (W): CB 33.610 33.610 32.294 1.316 RESID 88 (W): H 8.811 8.811 8.987 -0.176 RESID 89 (D): N 119.285 119.285 119.351 -0.066 RESID 89 (D): HA 5.602 5.602 4.673 0.929 RESID 89 (D): C 173.648 173.648 175.758 -2.110 RESID 89 (D): CA 54.558 54.558 55.529 -0.971 RESID 89 (D): CB 40.438 40.438 41.685 -1.247 RESID 89 (D): H 8.552 8.552 8.444 0.108 RESID 90 (A): N 121.014 121.014 118.748 2.266 RESID 90 (A): HA 5.095 5.095 4.790 0.305 RESID 90 (A): C 175.076 175.076 174.963 0.113 RESID 90 (A): CA 52.089 52.089 51.916 0.173 RESID 90 (A): CB 23.118 23.118 22.284 0.834 RESID 90 (A): H 8.449 8.449 8.134 0.315 RESID 91 (Y): N 118.243 118.243 119.922 -1.679 RESID 91 (Y): HA 5.072 5.072 5.000 0.072 RESID 91 (Y): C 174.671 174.671 175.088 -0.417 RESID 91 (Y): CA 58.787 58.787 58.135 0.652 RESID 91 (Y): CB 40.686 40.686 41.889 -1.203 RESID 91 (Y): H 8.421 8.421 8.165 0.256 RESID 92 (C): N 119.931 119.931 119.376 0.555 RESID 92 (C): HA 5.263 5.263 4.983 0.280 RESID 92 (C): C 172.698 172.698 172.838 -0.140 RESID 92 (C): CA 50.601 50.601 58.044 -7.443 RESID 92 (C): CB 37.818 37.818 32.276 5.542 RESID 92 (C): H 8.459 8.459 8.953 -0.494 RESID 93 (Y): N 120.805 120.805 120.996 -0.191 RESID 93 (Y): HA 4.903 4.903 4.832 0.071 RESID 93 (Y): C 173.902 173.902 172.513 1.389 RESID 93 (Y): CA 57.096 57.096 58.094 -0.999 RESID 93 (Y): CB 41.665 41.665 40.891 0.774 RESID 93 (Y): H 9.410 9.410 8.702 0.708 RESID 94 (N): N 124.511 124.511 126.290 -1.779 RESID 94 (N): HA 4.774 4.774 4.874 -0.100 RESID 94 (N): CA 49.599 49.599 49.684 -0.085 RESID 94 (N): CB 41.642 41.642 39.144 2.498 RESID 94 (N): H 7.832 7.832 8.464 -0.632 RESID 95 (P): HA 4.141 4.141 3.883 0.258 RESID 95 (P): C 176.345 176.345 177.119 -0.774 RESID 95 (P): CA 63.800 63.800 63.801 -0.001 RESID 95 (P): CB 32.046 32.046 31.780 0.266 RESID 96 (H): N 116.009 116.009 122.616 -6.607 RESID 96 (H): HA 4.623 4.623 4.101 0.522 RESID 96 (H): C 173.999 173.999 175.626 -1.627 RESID 96 (H): CA 55.046 55.046 58.733 -3.687 RESID 96 (H): CB 28.821 28.821 28.694 0.127 RESID 96 (H): H 8.354 8.354 8.469 -0.115 RESID 97 (A): N 123.775 123.775 124.301 -0.526 RESID 97 (A): HA 4.269 4.269 4.101 0.168 RESID 97 (A): C 176.350 176.350 176.323 0.027 RESID 97 (A): CA 51.796 51.796 53.247 -1.451 RESID 97 (A): CB 19.648 19.648 17.788 1.860 RESID 97 (A): H 7.387 7.387 8.670 -1.283 N HA C CA CB H RESID 3 (Y): -6.090 0.096 -0.797 -0.719 -1.577 -0.095 RESID 4 (H): -2.912 0.166 -1.604 -0.850 -0.187 1.470 RESID 5 (R): 7.859 -0.100 -1.122 -2.323 -0.122 0.503 RESID 6 (E): 0.739 -0.022 1.645 -1.272 0.190 -0.318 RESID 7 (A): -0.795 -0.022 -0.254 -1.011 0.734 0.214 RESID 8 (R): 0.022 -0.111 0.802 0.634 -0.906 0.079 RESID 9 (S): -4.315 -0.336 0.271 0.860 -0.996 -0.637 RESID 10 (G): 0.403 ----- -1.555 -1.387 ----- 0.139 RESID 11 (K): 4.466 -0.192 2.176 0.765 0.069 -0.056 RESID 12 (Y): 4.453 -0.714 -0.521 -3.196 -6.498 1.937 RESID 13 (K): -5.948 -0.026 2.285 -0.895 2.165 0.161 RESID 14 (L): 1.957 -0.039 1.895 1.059 -0.920 1.807 RESID 15 (T): -2.581 0.602 -0.135 1.002 -0.572 0.394 RESID 16 (Y): -3.707 -1.537 -0.589 -1.204 -0.916 -1.065 RESID 17 (A): -1.601 -0.019 1.990 -0.290 0.200 0.262 RESID 18 (E): -1.097 -0.136 -0.260 -0.646 1.361 -0.886 RESID 19 (A): 2.848 -0.122 -1.874 -0.455 1.431 0.024 RESID 20 (K): 0.772 -0.631 0.239 1.475 0.975 0.651 RESID 21 (A): -4.176 -0.193 1.810 0.624 -0.795 -0.225 RESID 22 (V): 4.067 0.101 2.080 2.285 -0.863 0.677 RESID 23 (C): 0.594 -0.363 5.195 -2.751 3.272 0.318 RESID 24 (E): 3.459 0.291 2.771 -0.337 -0.133 -0.935 RESID 25 (F): 5.989 0.061 1.208 -0.065 -0.320 0.643 RESID 26 (E): -4.565 -0.136 -1.397 0.151 0.608 -1.070 RESID 27 (G): -1.964 ----- -0.581 0.571 ----- 0.165 RESID 28 (G): 0.732 ----- -0.971 -0.568 ----- -0.271 RESID 29 (H): -5.829 0.093 -0.811 0.264 1.606 0.231 RESID 30 (L): 3.810 0.373 0.114 1.432 -0.024 0.519 RESID 31 (A): 1.605 0.241 -0.309 -0.413 1.520 0.977 RESID 32 (T): -6.990 0.213 -0.390 -0.672 0.445 0.659 RESID 33 (Y): -1.220 -0.303 -0.858 -0.691 0.216 -0.344 RESID 34 (K): -1.871 0.055 1.616 -0.341 0.584 0.168 RESID 35 (Q): 0.945 -0.183 0.159 -0.187 -1.163 -0.301 RESID 36 (L): 2.062 0.270 -0.771 -0.168 0.511 -0.180 RESID 37 (E): 0.870 0.580 -0.545 -1.627 -1.117 0.121 RESID 38 (A): 0.326 -0.024 1.479 0.375 -0.471 0.260 RESID 39 (A): -0.104 0.014 0.457 0.349 -0.990 0.122 RESID 40 (R): 4.534 0.546 1.803 -0.005 0.923 0.337 RESID 41 (K): -0.374 -0.227 0.207 1.606 1.040 0.811 RESID 42 (I): -8.051 0.432 0.564 0.508 -0.356 -0.842 RESID 43 (G): -0.379 ----- -0.151 0.614 ----- 0.204 RESID 44 (F): 5.210 0.055 -3.670 -0.074 -0.287 0.428 RESID 45 (H): 1.047 0.005 1.890 -0.509 3.651 -0.576 RESID 46 (V): -0.232 -0.331 ----- 0.366 0.423 0.208 RESID 47 (C): -2.156 -0.125 -1.414 -2.744 20.425 -0.084 RESID 48 (A): -9.849 -0.371 -1.744 -0.752 -0.868 -1.165 RESID 49 (A): 4.796 -1.104 -1.128 1.440 -1.434 0.119 RESID 50 (G): -2.598 ----- -1.495 -0.569 ----- 0.691 RESID 51 (W): 1.807 -0.053 -1.799 1.031 0.319 0.683 RESID 52 (M): 1.627 -0.100 -0.575 0.476 1.948 -0.075 RESID 53 (A): -2.167 -0.079 -0.098 -0.266 0.444 -0.134 RESID 54 (K): -7.202 -0.063 -0.469 0.920 0.597 -0.097 RESID 55 (G): 0.943 ----- -0.323 0.818 ----- 0.582 RESID 56 (R): 2.313 0.513 -0.686 -2.010 0.444 -0.708 RESID 57 (V): -0.435 -0.462 0.255 0.535 0.523 -1.281 RESID 58 (G): -0.179 ----- 0.131 0.886 ----- 0.375 RESID 59 (Y): -3.461 -0.817 ----- 1.473 -5.141 -0.123 RESID 60 (P): ----- -0.108 ----- -0.866 1.216 ----- RESID 61 (I): ----- -0.424 ----- -3.136 -3.543 ----- RESID 62 (V): ----- -0.060 ----- 0.244 2.409 2.596 RESID 63 (K): 4.699 0.128 ----- -0.651 0.235 0.038 RESID 64 (P): ----- 0.098 ----- -0.083 0.139 ----- RESID 65 (G): ----- ----- ----- 2.613 ----- -0.257 RESID 66 (P): ----- -0.422 0.011 0.020 -0.009 ----- RESID 67 (N): -2.431 0.263 -0.914 -1.164 0.127 -0.276 RESID 68 (C): 6.025 0.150 ----- -3.710 13.182 -0.610 RESID 70 (F): ----- -0.123 ----- 0.809 -0.675 ----- RESID 71 (G): -3.479 ----- ----- 1.191 ----- 0.688 RESID 72 (K): 3.108 -0.189 0.446 0.917 0.061 -0.976 RESID 73 (T): -2.609 -0.187 -1.287 -0.563 0.111 -0.278 RESID 74 (G): 0.079 ----- -1.210 -1.308 ----- 0.024 RESID 75 (I): 1.086 0.574 -0.587 -3.220 -1.702 0.079 RESID 76 (I): 8.877 -0.495 -0.773 0.567 -4.456 0.631 RESID 77 (D): 4.912 0.435 0.468 -1.583 2.956 0.003 RESID 78 (Y): 3.809 0.274 1.028 -3.272 -2.282 1.133 RESID 79 (G): 0.990 ----- -2.154 -0.843 ----- 0.337 RESID 80 (I): 0.070 0.129 1.828 -1.146 -0.625 -0.090 RESID 81 (R): 2.712 -0.119 ----- -2.224 -4.280 -0.243 RESID 82 (L): ----- -0.182 0.061 0.770 0.544 -0.313 RESID 83 (N): -1.873 0.194 -1.011 -1.799 0.617 -0.084 RESID 84 (R): 3.007 0.596 0.241 -1.984 -0.007 0.514 RESID 85 (S): 4.072 0.131 -0.158 -1.045 -1.156 0.402 RESID 86 (E): -0.080 -0.505 -1.537 1.288 0.340 -0.904 RESID 87 (R): -3.589 0.018 -2.225 -1.339 0.200 -1.291 RESID 88 (W): -0.102 0.002 ----- -2.760 1.316 -0.176 RESID 89 (D): -0.066 0.929 -2.110 -0.971 -1.247 0.108 RESID 90 (A): 2.266 0.305 0.113 0.173 0.834 0.315 RESID 91 (Y): -1.679 0.072 -0.417 0.652 -1.203 0.256 RESID 92 (C): 0.555 0.280 -0.140 -7.443 5.542 -0.494 RESID 93 (Y): -0.191 0.071 1.389 -0.999 0.774 0.708 RESID 94 (N): -1.779 -0.100 ----- -0.085 2.498 -0.632 RESID 95 (P): ----- 0.258 -0.774 -0.001 0.266 ----- RESID 96 (H): -6.607 0.522 -1.627 -3.687 0.127 -0.115 RESID 97 (A): -0.526 0.168 0.027 -1.451 1.860 -1.283 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 86 Average Difference: -0.083 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 106 Average Difference: -0.011 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.380 ppm Count: 81 Average Difference: 0.075 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 95 Average Difference: 0.459 +/- 1.523 ppm DATA CS_STAT_INFO CB RMS: 3.175 ppm Count: 84 Average Difference: -0.395 +/- 3.170 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 89 Average Difference: -0.071 +/- 0.693 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.742 122.742 119.946 2.796 RESID 2 (V): HA 5.257 5.257 4.268 0.989 RESID 2 (V): C 174.533 174.533 175.214 -0.681 RESID 2 (V): CA 60.536 60.536 61.933 -1.397 RESID 2 (V): CB 33.278 33.278 32.673 0.605 RESID 2 (V): H 8.486 8.486 7.575 0.911 RESID 3 (Y): N 120.172 120.172 127.275 -7.103 RESID 3 (Y): HA 4.964 4.964 4.991 -0.027 RESID 3 (Y): C 173.399 173.399 174.164 -0.765 RESID 3 (Y): CA 56.073 56.073 56.530 -0.457 RESID 3 (Y): CB 40.278 40.278 41.496 -1.218 RESID 3 (Y): H 8.715 8.715 8.440 0.275 RESID 4 (H): N 121.237 121.237 122.938 -1.701 RESID 4 (H): HA 4.929 4.929 4.775 0.154 RESID 4 (H): C 172.844 172.844 174.213 -1.369 RESID 4 (H): CA 54.154 54.154 55.442 -1.288 RESID 4 (H): CB 30.961 30.961 30.285 0.676 RESID 4 (H): H 9.414 9.414 8.402 1.012 RESID 5 (R): N 128.770 128.770 124.057 4.713 RESID 5 (R): HA 4.619 4.619 4.550 0.069 RESID 5 (R): C 172.967 172.967 173.921 -0.954 RESID 5 (R): CA 53.177 53.177 55.425 -2.248 RESID 5 (R): CB 33.832 33.832 33.226 0.606 RESID 5 (R): H 8.805 8.805 8.669 0.136 RESID 6 (E): N 121.037 121.037 120.749 0.288 RESID 6 (E): HA 4.490 4.490 4.574 -0.084 RESID 6 (E): C 176.264 176.264 174.246 2.018 RESID 6 (E): CA 53.336 53.336 55.102 -1.766 RESID 6 (E): CB 33.133 33.133 32.353 0.780 RESID 6 (E): H 8.232 8.232 8.376 -0.144 RESID 7 (A): N 123.438 123.438 122.767 0.671 RESID 7 (A): HA 4.215 4.215 4.578 -0.363 RESID 7 (A): C 178.419 178.419 177.476 0.943 RESID 7 (A): CA 52.182 52.182 51.543 0.639 RESID 7 (A): CB 20.128 20.128 20.420 -0.292 RESID 7 (A): H 8.756 8.756 8.380 0.376 RESID 8 (R): N 122.559 122.559 119.455 3.104 RESID 8 (R): HA 3.998 3.998 4.207 -0.209 RESID 8 (R): C 177.448 177.448 177.506 -0.058 RESID 8 (R): CA 58.660 58.660 57.892 0.768 RESID 8 (R): CB 29.406 29.406 30.350 -0.944 RESID 8 (R): H 8.945 8.945 8.633 0.312 RESID 9 (S): N 107.309 107.309 113.796 -6.487 RESID 9 (S): HA 4.261 4.261 4.399 -0.138 RESID 9 (S): C 174.411 174.411 174.802 -0.391 RESID 9 (S): CA 58.081 58.081 58.854 -0.773 RESID 9 (S): CB 62.972 62.972 64.181 -1.209 RESID 9 (S): H 7.445 7.445 7.915 -0.469 RESID 10 (G): N 109.574 109.574 109.225 0.349 RESID 10 (G): C 171.580 171.580 174.153 -2.573 RESID 10 (G): CA 44.036 44.036 44.583 -0.547 RESID 10 (G): H 7.379 7.379 7.462 -0.083 RESID 11 (K): N 121.683 121.683 119.599 2.084 RESID 11 (K): HA 3.993 3.993 3.989 0.004 RESID 11 (K): C 175.995 175.995 176.336 -0.341 RESID 11 (K): CA 57.374 57.374 57.841 -0.467 RESID 11 (K): CB 34.009 34.009 32.801 1.208 RESID 11 (K): H 8.040 8.040 8.412 -0.372 RESID 12 (Y): N 122.956 122.956 114.323 8.633 RESID 12 (Y): HA 3.990 3.990 4.421 -0.431 RESID 12 (Y): C 173.905 173.905 174.861 -0.956 RESID 12 (Y): CA 54.397 54.397 57.340 -2.943 RESID 12 (Y): CB 32.105 32.105 36.605 -4.500 RESID 12 (Y): H 9.830 9.830 7.968 1.862 RESID 13 (K): N 114.683 114.683 119.896 -5.213 RESID 13 (K): HA 4.577 4.577 4.532 0.045 RESID 13 (K): C 176.999 176.999 174.689 2.310 RESID 13 (K): CA 55.014 55.014 55.467 -0.452 RESID 13 (K): CB 35.021 35.021 33.617 1.404 RESID 13 (K): H 8.445 8.445 7.557 0.888 RESID 14 (L): N 123.176 123.176 121.130 2.046 RESID 14 (L): HA 5.122 5.122 4.989 0.133 RESID 14 (L): C 178.304 178.304 175.236 3.068 RESID 14 (L): CA 54.800 54.800 53.221 1.579 RESID 14 (L): CB 43.528 43.528 45.491 -1.963 RESID 14 (L): H 9.479 9.479 7.477 2.002 RESID 15 (T): N 116.144 116.144 117.335 -1.191 RESID 15 (T): HA 5.485 5.485 4.956 0.529 RESID 15 (T): C 174.697 174.697 175.940 -1.243 RESID 15 (T): CA 61.722 61.722 59.924 1.798 RESID 15 (T): CB 70.914 70.914 70.994 -0.080 RESID 15 (T): H 8.792 8.792 9.421 -0.629 RESID 16 (Y): N 120.594 120.594 121.331 -0.737 RESID 16 (Y): HA 2.375 2.375 4.012 -1.637 RESID 16 (Y): C 176.133 176.133 176.710 -0.577 RESID 16 (Y): CA 61.408 61.408 61.352 0.056 RESID 16 (Y): CB 36.889 36.889 36.400 0.489 RESID 16 (Y): H 7.402 7.402 8.754 -1.352 RESID 17 (A): N 118.108 118.108 120.619 -2.511 RESID 17 (A): HA 3.509 3.509 3.638 -0.129 RESID 17 (A): C 181.575 181.575 179.287 2.288 RESID 17 (A): CA 54.732 54.732 54.406 0.327 RESID 17 (A): CB 18.124 18.124 17.781 0.343 RESID 17 (A): H 8.545 8.545 7.072 1.473 RESID 18 (E): N 117.696 117.696 118.922 -1.226 RESID 18 (E): HA 3.879 3.879 3.925 -0.046 RESID 18 (E): C 178.624 178.624 178.880 -0.256 RESID 18 (E): CA 58.432 58.432 59.087 -0.655 RESID 18 (E): CB 30.814 30.814 29.591 1.222 RESID 18 (E): H 7.327 7.327 7.412 -0.085 RESID 19 (A): N 124.629 124.629 121.750 2.879 RESID 19 (A): HA 3.871 3.871 3.975 -0.104 RESID 19 (A): C 177.371 177.371 179.781 -2.410 RESID 19 (A): CA 54.955 54.955 55.406 -0.451 RESID 19 (A): CB 19.893 19.893 18.340 1.553 RESID 19 (A): H 8.744 8.744 8.184 0.560 RESID 20 (K): N 117.842 117.842 117.427 0.415 RESID 20 (K): HA 3.435 3.435 4.160 -0.725 RESID 20 (K): C 178.017 178.017 178.191 -0.174 RESID 20 (K): CA 60.086 60.086 58.645 1.441 RESID 20 (K): CB 33.186 33.186 32.296 0.890 RESID 20 (K): H 8.188 8.188 7.859 0.329 RESID 21 (A): N 117.564 117.564 121.322 -3.758 RESID 21 (A): HA 4.040 4.040 4.223 -0.183 RESID 21 (A): C 180.598 180.598 179.369 1.229 RESID 21 (A): CA 54.991 54.991 54.449 0.542 RESID 21 (A): CB 18.071 18.071 19.019 -0.948 RESID 21 (A): H 7.382 7.382 7.446 -0.064 RESID 22 (V): N 120.351 120.351 115.878 4.473 RESID 22 (V): HA 3.883 3.883 3.808 0.075 RESID 22 (V): C 177.921 177.921 176.418 1.503 RESID 22 (V): CA 66.242 66.242 65.121 1.121 RESID 22 (V): CB 31.136 31.136 32.126 -0.990 RESID 22 (V): H 8.203 8.203 7.787 0.416 RESID 23 (C): N 116.368 116.368 116.875 -0.507 RESID 23 (C): HA 4.352 4.352 4.729 -0.377 RESID 23 (C): C 178.687 178.687 173.467 5.220 RESID 23 (C): CA 55.224 55.224 59.425 -4.201 RESID 23 (C): CB 33.542 33.542 30.220 3.322 RESID 23 (C): H 7.788 7.788 7.542 0.246 RESID 24 (E): N 120.341 120.341 115.043 5.298 RESID 24 (E): HA 4.259 4.259 4.046 0.213 RESID 24 (E): C 180.516 180.516 176.940 3.576 RESID 24 (E): CA 58.412 58.412 58.053 0.359 RESID 24 (E): CB 28.855 28.855 28.215 0.640 RESID 24 (E): H 8.196 8.196 8.881 -0.685 RESID 25 (F): N 124.937 124.937 118.169 6.768 RESID 25 (F): HA 4.267 4.267 4.359 -0.092 RESID 25 (F): C 177.593 177.593 176.135 1.458 RESID 25 (F): CA 60.845 60.845 60.397 0.448 RESID 25 (F): CB 39.035 39.035 38.773 0.262 RESID 25 (F): H 8.946 8.946 8.172 0.774 RESID 26 (E): N 114.486 114.486 117.941 -3.455 RESID 26 (E): HA 4.090 4.090 4.179 -0.089 RESID 26 (E): C 175.712 175.712 177.044 -1.332 RESID 26 (E): CA 56.249 56.249 54.887 1.362 RESID 26 (E): CB 29.418 29.418 27.145 2.273 RESID 26 (E): H 7.359 7.359 6.828 0.531 RESID 27 (G): N 106.503 106.503 107.055 -0.552 RESID 27 (G): C 174.107 174.107 174.726 -0.619 RESID 27 (G): CA 45.426 45.426 44.831 0.595 RESID 27 (G): H 7.695 7.695 7.655 0.040 RESID 28 (G): N 109.515 109.515 108.191 1.324 RESID 28 (G): C 172.079 172.079 172.377 -0.298 RESID 28 (G): CA 43.788 43.788 43.508 0.280 RESID 28 (G): H 7.745 7.745 8.093 -0.348 RESID 29 (H): N 116.220 116.220 115.373 0.847 RESID 29 (H): HA 4.865 4.865 4.781 0.084 RESID 29 (H): C 174.118 174.118 173.902 0.216 RESID 29 (H): CA 54.169 54.169 55.019 -0.850 RESID 29 (H): CB 33.436 33.436 31.146 2.290 RESID 29 (H): H 8.412 8.412 7.905 0.507 RESID 30 (L): N 124.046 124.046 122.040 2.006 RESID 30 (L): HA 4.912 4.912 4.602 0.310 RESID 30 (L): C 178.158 178.158 178.117 0.041 RESID 30 (L): CA 56.817 56.817 55.705 1.112 RESID 30 (L): CB 42.534 42.534 42.625 -0.091 RESID 30 (L): H 9.399 9.399 8.559 0.840 RESID 31 (A): N 126.730 126.730 124.833 1.897 RESID 31 (A): HA 4.403 4.403 4.433 -0.030 RESID 31 (A): C 176.879 176.879 177.437 -0.558 RESID 31 (A): CA 52.006 52.006 52.521 -0.515 RESID 31 (A): CB 19.593 19.593 18.496 1.097 RESID 31 (A): H 9.331 9.331 8.260 1.071 RESID 32 (T): N 111.206 111.206 117.766 -6.560 RESID 32 (T): HA 4.528 4.528 4.320 0.208 RESID 32 (T): C 174.899 174.899 175.155 -0.256 RESID 32 (T): CA 59.818 59.818 60.862 -1.044 RESID 32 (T): CB 70.949 70.949 70.912 0.037 RESID 32 (T): H 8.511 8.511 7.885 0.626 RESID 33 (Y): N 121.971 121.971 124.330 -2.359 RESID 33 (Y): HA 3.745 3.745 4.096 -0.351 RESID 33 (Y): C 176.176 176.176 177.162 -0.986 RESID 33 (Y): CA 62.320 62.320 63.563 -1.243 RESID 33 (Y): CB 38.737 38.737 38.663 0.074 RESID 33 (Y): H 8.623 8.623 9.060 -0.437 RESID 34 (K): N 116.509 116.509 118.580 -2.071 RESID 34 (K): HA 3.905 3.905 3.802 0.103 RESID 34 (K): C 180.207 180.207 178.489 1.718 RESID 34 (K): CA 59.854 59.854 59.550 0.304 RESID 34 (K): CB 32.743 32.743 31.708 1.035 RESID 34 (K): H 8.284 8.284 8.557 -0.273 RESID 35 (Q): N 119.270 119.270 118.766 0.504 RESID 35 (Q): HA 3.822 3.822 4.041 -0.219 RESID 35 (Q): C 179.050 179.050 178.449 0.601 RESID 35 (Q): CA 58.402 58.402 58.632 -0.230 RESID 35 (Q): CB 26.715 26.715 28.313 -1.598 RESID 35 (Q): H 7.747 7.747 8.063 -0.316 RESID 36 (L): N 122.992 122.992 120.422 2.570 RESID 36 (L): HA 3.891 3.891 3.650 0.241 RESID 36 (L): C 177.812 177.812 178.620 -0.808 RESID 36 (L): CA 58.166 58.166 57.691 0.475 RESID 36 (L): CB 41.981 41.981 41.747 0.234 RESID 36 (L): H 8.473 8.473 8.531 -0.058 RESID 37 (E): N 120.512 120.512 119.215 1.297 RESID 37 (E): HA 4.244 4.244 3.736 0.508 RESID 37 (E): C 177.984 177.984 178.521 -0.537 RESID 37 (E): CA 58.018 58.018 59.378 -1.360 RESID 37 (E): CB 28.236 28.236 29.386 -1.150 RESID 37 (E): H 8.526 8.526 8.250 0.276 RESID 38 (A): N 121.256 121.256 120.968 0.288 RESID 38 (A): HA 3.995 3.995 4.078 -0.083 RESID 38 (A): C 180.513 180.513 179.314 1.199 RESID 38 (A): CA 54.968 54.968 54.617 0.351 RESID 38 (A): CB 17.792 17.792 18.201 -0.409 RESID 38 (A): H 7.806 7.806 7.447 0.359 RESID 39 (A): N 120.185 120.185 119.993 0.192 RESID 39 (A): HA 4.164 4.164 4.297 -0.133 RESID 39 (A): C 180.063 180.063 179.640 0.423 RESID 39 (A): CA 54.064 54.064 53.580 0.484 RESID 39 (A): CB 17.883 17.883 18.684 -0.801 RESID 39 (A): H 7.495 7.495 7.436 0.059 RESID 40 (R): N 124.604 124.604 120.387 4.217 RESID 40 (R): HA 4.658 4.658 4.170 0.488 RESID 40 (R): C 180.610 180.610 178.652 1.958 RESID 40 (R): CA 58.559 58.559 58.521 0.038 RESID 40 (R): CB 30.707 30.707 29.740 0.967 RESID 40 (R): H 8.789 8.789 7.879 0.910 RESID 41 (K): N 117.810 117.810 118.943 -1.133 RESID 41 (K): HA 3.925 3.925 4.219 -0.294 RESID 41 (K): C 178.134 178.134 177.577 0.557 RESID 41 (K): CA 59.409 59.409 58.390 1.019 RESID 41 (K): CB 32.786 32.786 32.336 0.450 RESID 41 (K): H 8.267 8.267 7.547 0.720 RESID 42 (I): N 110.889 110.889 118.611 -7.722 RESID 42 (I): HA 4.581 4.581 4.170 0.411 RESID 42 (I): C 176.527 176.527 176.298 0.229 RESID 42 (I): CA 60.751 60.751 61.525 -0.774 RESID 42 (I): CB 37.739 37.739 38.143 -0.404 RESID 42 (I): H 7.263 7.263 7.950 -0.687 RESID 43 (G): N 108.366 108.366 108.960 -0.594 RESID 43 (G): C 173.880 173.880 174.281 -0.401 RESID 43 (G): CA 45.585 45.585 44.815 0.770 RESID 43 (G): H 7.816 7.816 7.533 0.283 RESID 44 (F): N 125.650 125.650 120.743 4.907 RESID 44 (F): HA 4.510 4.510 4.492 0.018 RESID 44 (F): C 171.183 171.183 174.699 -3.516 RESID 44 (F): CA 59.012 59.012 59.015 -0.003 RESID 44 (F): CB 39.986 39.986 40.117 -0.132 RESID 44 (F): H 8.003 8.003 7.557 0.446 RESID 45 (H): N 126.999 126.999 125.807 1.192 RESID 45 (H): HA 4.728 4.728 4.637 0.091 RESID 45 (H): C 175.134 175.134 172.934 2.200 RESID 45 (H): CA 55.539 55.539 55.744 -0.205 RESID 45 (H): CB 34.586 34.586 30.999 3.587 RESID 45 (H): H 7.326 7.326 7.806 -0.480 RESID 46 (V): N 126.425 126.425 127.061 -0.636 RESID 46 (V): HA 3.665 3.665 3.917 -0.252 RESID 46 (V): CA 61.647 61.647 61.403 0.244 RESID 46 (V): CB 35.141 35.141 34.199 0.942 RESID 46 (V): H 8.147 8.147 7.657 0.490 RESID 47 (C): N 127.308 127.308 128.425 -1.117 RESID 47 (C): HA 4.470 4.470 4.567 -0.097 RESID 47 (C): C 172.533 172.533 174.192 -1.659 RESID 47 (C): CA 55.259 55.259 58.856 -3.597 RESID 47 (C): CB 44.867 44.867 25.313 19.554 RESID 47 (C): H 8.675 8.675 8.574 0.101 RESID 48 (A): N 120.376 120.376 131.479 -11.103 RESID 48 (A): HA 4.278 4.278 4.556 -0.278 RESID 48 (A): C 173.936 173.936 175.944 -2.008 RESID 48 (A): CA 51.286 51.286 52.180 -0.894 RESID 48 (A): CB 19.831 19.831 20.869 -1.038 RESID 48 (A): H 6.500 6.500 8.027 -1.527 RESID 49 (A): N 130.715 130.715 127.265 3.450 RESID 49 (A): HA 3.834 3.834 5.374 -1.540 RESID 49 (A): C 176.061 176.061 177.198 -1.137 RESID 49 (A): CA 53.466 53.466 51.478 1.988 RESID 49 (A): CB 18.332 18.332 20.171 -1.839 RESID 49 (A): H 8.424 8.424 8.785 -0.361 RESID 50 (G): N 107.085 107.085 109.387 -2.302 RESID 50 (G): C 170.793 170.793 172.048 -1.255 RESID 50 (G): CA 43.792 43.792 45.122 -1.330 RESID 50 (G): H 8.746 8.746 7.851 0.895 RESID 51 (W): N 121.565 121.565 119.868 1.697 RESID 51 (W): HA 4.960 4.960 4.871 0.089 RESID 51 (W): C 174.095 174.095 175.882 -1.787 RESID 51 (W): CA 58.852 58.852 57.569 1.283 RESID 51 (W): CB 32.034 32.034 31.760 0.274 RESID 51 (W): H 8.596 8.596 8.978 -0.382 RESID 52 (M): N 118.713 118.713 116.930 1.783 RESID 52 (M): HA 4.945 4.945 4.965 -0.020 RESID 52 (M): C 174.575 174.575 175.093 -0.518 RESID 52 (M): CA 54.277 54.277 53.838 0.439 RESID 52 (M): CB 39.146 39.146 36.950 2.196 RESID 52 (M): H 9.116 9.116 8.851 0.265 RESID 53 (A): N 120.116 120.116 122.024 -1.908 RESID 53 (A): HA 4.186 4.186 4.158 0.028 RESID 53 (A): C 178.250 178.250 178.079 0.171 RESID 53 (A): CA 53.791 53.791 53.514 0.277 RESID 53 (A): CB 19.462 19.462 18.919 0.543 RESID 53 (A): H 8.517 8.517 8.387 0.130 RESID 54 (K): N 112.641 112.641 119.462 -6.821 RESID 54 (K): HA 3.857 3.857 3.865 -0.008 RESID 54 (K): C 175.913 175.913 176.335 -0.422 RESID 54 (K): CA 57.608 57.608 56.804 0.804 RESID 54 (K): CB 29.796 29.796 30.339 -0.543 RESID 54 (K): H 8.866 8.866 8.893 -0.027 RESID 55 (G): N 104.227 104.227 104.353 -0.126 RESID 55 (G): C 173.820 173.820 174.752 -0.932 RESID 55 (G): CA 45.933 45.933 45.824 0.109 RESID 55 (G): H 8.239 8.239 8.433 -0.194 RESID 56 (R): N 122.045 122.045 119.856 2.189 RESID 56 (R): HA 4.771 4.771 4.320 0.451 RESID 56 (R): C 173.828 173.828 174.681 -0.853 RESID 56 (R): CA 55.010 55.010 57.147 -2.137 RESID 56 (R): CB 31.939 31.939 31.599 0.340 RESID 56 (R): H 6.825 6.825 7.796 -0.971 RESID 57 (V): N 122.581 122.581 122.063 0.518 RESID 57 (V): HA 4.632 4.632 4.935 -0.303 RESID 57 (V): C 173.775 173.775 174.171 -0.396 RESID 57 (V): CA 59.946 59.946 59.528 0.418 RESID 57 (V): CB 35.191 35.191 35.354 -0.163 RESID 57 (V): H 7.084 7.084 8.163 -1.079 RESID 58 (G): N 112.994 112.994 113.233 -0.239 RESID 58 (G): C 171.431 171.431 171.312 0.119 RESID 58 (G): CA 46.285 46.285 46.045 0.240 RESID 58 (G): H 8.112 8.112 7.797 0.315 RESID 59 (Y): N 111.540 111.540 115.316 -3.776 RESID 59 (Y): HA 4.337 4.337 5.185 -0.848 RESID 59 (Y): CA 55.972 55.972 54.907 1.065 RESID 59 (Y): CB 34.363 34.363 39.292 -4.929 RESID 59 (Y): H 7.796 7.796 8.098 -0.302 RESID 60 (P): HA 4.497 4.497 4.596 -0.099 RESID 60 (P): CA 62.231 62.231 63.021 -0.790 RESID 60 (P): CB 33.314 33.314 32.275 1.039 RESID 61 (I): HA 4.444 4.444 4.713 -0.269 RESID 61 (I): CA 56.601 56.601 59.522 -2.921 RESID 61 (I): CB 38.417 38.417 42.352 -3.936 RESID 62 (V): HA 3.935 3.935 4.205 -0.270 RESID 62 (V): CA 64.377 64.377 62.275 2.102 RESID 62 (V): CB 34.087 34.087 33.053 1.034 RESID 62 (V): H 11.229 11.229 8.960 2.269 RESID 63 (K): N 122.578 122.578 120.231 2.347 RESID 63 (K): HA 4.753 4.753 4.631 0.122 RESID 63 (K): CA 52.473 52.473 53.463 -0.990 RESID 63 (K): CB 32.983 32.983 33.990 -1.008 RESID 63 (K): H 7.501 7.501 7.719 -0.218 RESID 64 (P): HA 4.362 4.362 4.358 0.004 RESID 64 (P): CA 63.124 63.124 63.144 -0.020 RESID 64 (P): CB 32.121 32.121 32.329 -0.208 RESID 65 (G): CA 45.512 45.512 43.670 1.842 RESID 65 (G): H 8.377 8.377 8.439 -0.062 RESID 66 (P): HA 4.010 4.010 4.294 -0.284 RESID 66 (P): C 177.072 177.072 176.780 0.292 RESID 66 (P): CA 64.765 64.765 64.328 0.437 RESID 66 (P): CB 32.121 32.121 32.197 -0.076 RESID 67 (N): N 114.419 114.419 115.569 -1.150 RESID 67 (N): HA 4.995 4.995 4.692 0.303 RESID 67 (N): C 173.872 173.872 174.752 -0.880 RESID 67 (N): CA 52.349 52.349 52.429 -0.080 RESID 67 (N): CB 38.955 38.955 37.215 1.740 RESID 67 (N): H 8.330 8.330 8.514 -0.184 RESID 68 (C): N 118.995 118.995 113.191 5.804 RESID 68 (C): HA 5.034 5.034 4.686 0.348 RESID 68 (C): CA 54.247 54.247 57.950 -3.703 RESID 68 (C): CB 44.260 44.260 28.950 15.310 RESID 68 (C): H 7.327 7.327 7.750 -0.423 RESID 70 (F): HA 4.305 4.305 4.699 -0.394 RESID 70 (F): CA 58.889 58.889 55.886 3.003 RESID 70 (F): CB 36.557 36.557 38.198 -1.641 RESID 71 (G): N 105.368 105.368 109.314 -3.946 RESID 71 (G): CA 46.043 46.043 44.625 1.418 RESID 71 (G): H 7.339 7.339 7.798 -0.459 RESID 72 (K): N 120.404 120.404 120.035 0.369 RESID 72 (K): HA 4.264 4.264 4.380 -0.116 RESID 72 (K): C 175.440 175.440 176.350 -0.910 RESID 72 (K): CA 56.413 56.413 56.465 -0.052 RESID 72 (K): CB 33.686 33.686 32.551 1.135 RESID 72 (K): H 6.946 6.946 8.408 -1.462 RESID 73 (T): N 110.334 110.334 110.922 -0.588 RESID 73 (T): HA 4.233 4.233 4.455 -0.222 RESID 73 (T): C 173.774 173.774 174.395 -0.621 RESID 73 (T): CA 60.879 60.879 60.722 0.157 RESID 73 (T): CB 70.841 70.841 70.968 -0.127 RESID 73 (T): H 7.911 7.911 7.899 0.012 RESID 74 (G): N 109.589 109.589 108.603 0.986 RESID 74 (G): C 172.715 172.715 174.709 -1.994 RESID 74 (G): CA 43.404 43.404 44.559 -1.155 RESID 74 (G): H 7.904 7.904 8.199 -0.295 RESID 75 (I): N 120.787 120.787 121.344 -0.557 RESID 75 (I): HA 4.221 4.221 3.566 0.655 RESID 75 (I): C 176.249 176.249 176.831 -0.582 RESID 75 (I): CA 59.422 59.422 63.213 -3.791 RESID 75 (I): CB 36.008 36.008 38.344 -2.336 RESID 75 (I): H 8.265 8.265 8.318 -0.053 RESID 76 (I): N 134.542 134.542 123.918 10.624 RESID 76 (I): HA 3.587 3.587 4.158 -0.571 RESID 76 (I): C 173.769 173.769 173.924 -0.155 RESID 76 (I): CA 59.599 59.599 59.095 0.504 RESID 76 (I): CB 33.139 33.139 38.219 -5.080 RESID 76 (I): H 8.660 8.660 8.078 0.582 RESID 77 (D): N 126.213 126.213 119.630 6.583 RESID 77 (D): HA 4.790 4.790 4.267 0.523 RESID 77 (D): C 176.390 176.390 175.235 1.155 RESID 77 (D): CA 52.927 52.927 54.175 -1.248 RESID 77 (D): CB 44.224 44.224 41.335 2.889 RESID 77 (D): H 7.925 7.925 7.769 0.156 RESID 78 (Y): N 126.424 126.424 122.872 3.552 RESID 78 (Y): HA 4.780 4.780 4.466 0.314 RESID 78 (Y): C 177.025 177.025 176.496 0.529 RESID 78 (Y): CA 54.257 54.257 59.089 -4.832 RESID 78 (Y): CB 36.513 36.513 39.314 -2.801 RESID 78 (Y): H 9.313 9.313 7.739 1.574 RESID 79 (G): N 110.776 110.776 106.802 3.974 RESID 79 (G): C 172.389 172.389 173.911 -1.522 RESID 79 (G): CA 44.317 44.317 44.612 -0.295 RESID 79 (G): H 8.880 8.880 8.265 0.615 RESID 80 (I): N 117.437 117.437 117.592 -0.155 RESID 80 (I): HA 3.897 3.897 3.809 0.088 RESID 80 (I): C 177.495 177.495 175.449 2.046 RESID 80 (I): CA 61.293 61.293 62.279 -0.986 RESID 80 (I): CB 36.412 36.412 36.613 -0.201 RESID 80 (I): H 8.189 8.189 8.432 -0.243 RESID 81 (R): N 128.585 128.585 125.314 3.271 RESID 81 (R): HA 4.367 4.367 4.453 -0.086 RESID 81 (R): CA 52.745 52.745 55.028 -2.283 RESID 81 (R): CB 27.133 27.133 31.277 -4.144 RESID 81 (R): H 8.367 8.367 8.471 -0.104 RESID 82 (L): HA 4.145 4.145 4.327 -0.182 RESID 82 (L): C 177.546 177.546 177.745 -0.199 RESID 82 (L): CA 56.857 56.857 55.381 1.476 RESID 82 (L): CB 42.266 42.266 41.835 0.431 RESID 82 (L): H 8.226 8.226 8.573 -0.347 RESID 83 (N): N 115.779 115.779 118.386 -2.607 RESID 83 (N): HA 4.913 4.913 4.734 0.179 RESID 83 (N): C 175.764 175.764 176.988 -1.224 RESID 83 (N): CA 51.627 51.627 53.462 -1.835 RESID 83 (N): CB 37.505 37.505 37.980 -0.475 RESID 83 (N): H 8.628 8.628 8.502 0.126 RESID 84 (R): N 121.554 121.554 118.718 2.836 RESID 84 (R): HA 4.637 4.637 3.629 1.008 RESID 84 (R): C 177.197 177.197 177.064 0.133 RESID 84 (R): CA 56.695 56.695 58.558 -1.863 RESID 84 (R): CB 29.361 29.361 29.453 -0.092 RESID 84 (R): H 8.593 8.593 8.203 0.390 RESID 85 (S): N 116.623 116.623 113.794 2.829 RESID 85 (S): HA 4.628 4.628 4.569 0.058 RESID 85 (S): C 174.403 174.403 175.159 -0.756 RESID 85 (S): CA 58.827 58.827 59.743 -0.916 RESID 85 (S): CB 62.996 62.996 63.926 -0.930 RESID 85 (S): H 8.567 8.567 8.128 0.439 RESID 86 (E): N 121.171 121.171 121.685 -0.514 RESID 86 (E): HA 3.864 3.864 4.337 -0.473 RESID 86 (E): C 174.422 174.422 175.581 -1.159 RESID 86 (E): CA 57.520 57.520 56.670 0.850 RESID 86 (E): CB 31.292 31.292 30.638 0.654 RESID 86 (E): H 7.219 7.219 7.863 -0.644 RESID 87 (R): N 118.124 118.124 120.659 -2.535 RESID 87 (R): HA 4.687 4.687 4.598 0.089 RESID 87 (R): C 173.408 173.408 175.535 -2.127 RESID 87 (R): CA 54.387 54.387 56.474 -2.087 RESID 87 (R): CB 31.544 31.544 31.973 -0.429 RESID 87 (R): H 7.263 7.263 8.515 -1.252 RESID 88 (W): N 121.383 121.383 121.926 -0.543 RESID 88 (W): HA 4.899 4.899 4.950 -0.051 RESID 88 (W): CA 54.508 54.508 57.220 -2.712 RESID 88 (W): CB 33.610 33.610 32.198 1.412 RESID 88 (W): H 8.811 8.811 9.303 -0.492 RESID 89 (D): N 119.285 119.285 119.592 -0.307 RESID 89 (D): HA 5.602 5.602 5.005 0.597 RESID 89 (D): C 173.648 173.648 175.027 -1.379 RESID 89 (D): CA 54.558 54.558 53.800 0.758 RESID 89 (D): CB 40.438 40.438 43.155 -2.717 RESID 89 (D): H 8.552 8.552 8.333 0.219 RESID 90 (A): N 121.014 121.014 118.346 2.668 RESID 90 (A): HA 5.095 5.095 4.754 0.341 RESID 90 (A): C 175.076 175.076 174.834 0.242 RESID 90 (A): CA 52.089 52.089 51.808 0.281 RESID 90 (A): CB 23.118 23.118 21.866 1.252 RESID 90 (A): H 8.449 8.449 7.930 0.519 RESID 91 (Y): N 118.243 118.243 116.666 1.577 RESID 91 (Y): HA 5.072 5.072 5.034 0.038 RESID 91 (Y): C 174.671 174.671 175.107 -0.436 RESID 91 (Y): CA 58.787 58.787 57.303 1.484 RESID 91 (Y): CB 40.686 40.686 41.789 -1.103 RESID 91 (Y): H 8.421 8.421 8.595 -0.174 RESID 92 (C): N 119.931 119.931 121.741 -1.810 RESID 92 (C): HA 5.263 5.263 5.153 0.110 RESID 92 (C): C 172.698 172.698 173.193 -0.495 RESID 92 (C): CA 50.601 50.601 58.712 -8.111 RESID 92 (C): CB 37.818 37.818 30.270 7.548 RESID 92 (C): H 8.459 8.459 8.891 -0.432 RESID 93 (Y): N 120.805 120.805 124.012 -3.207 RESID 93 (Y): HA 4.903 4.903 4.793 0.110 RESID 93 (Y): C 173.902 173.902 173.479 0.423 RESID 93 (Y): CA 57.096 57.096 57.467 -0.371 RESID 93 (Y): CB 41.665 41.665 41.721 -0.056 RESID 93 (Y): H 9.410 9.410 8.833 0.577 RESID 94 (N): N 124.511 124.511 122.812 1.699 RESID 94 (N): HA 4.774 4.774 4.921 -0.147 RESID 94 (N): CA 49.599 49.599 51.042 -1.443 RESID 94 (N): CB 41.642 41.642 41.789 -0.147 RESID 94 (N): H 7.832 7.832 7.776 0.056 RESID 95 (P): HA 4.141 4.141 4.446 -0.305 RESID 95 (P): C 176.345 176.345 176.160 0.185 RESID 95 (P): CA 63.800 63.800 62.809 0.991 RESID 95 (P): CB 32.046 32.046 32.608 -0.562 RESID 96 (H): N 116.009 116.009 120.062 -4.053 RESID 96 (H): HA 4.623 4.623 4.121 0.502 RESID 96 (H): C 173.999 173.999 174.193 -0.194 RESID 96 (H): CA 55.046 55.046 57.922 -2.876 RESID 96 (H): CB 28.821 28.821 28.645 0.176 RESID 96 (H): H 8.354 8.354 8.746 -0.392 RESID 97 (A): N 123.775 123.775 128.049 -4.274 RESID 97 (A): HA 4.269 4.269 4.216 0.053 RESID 97 (A): C 176.350 176.350 175.809 0.541 RESID 97 (A): CA 51.796 51.796 52.346 -0.550 RESID 97 (A): CB 19.648 19.648 20.517 -0.869 RESID 97 (A): H 7.387 7.387 8.259 -0.872 N HA C CA CB H RESID 3 (Y): -7.103 -0.027 -0.765 -0.457 -1.218 0.275 RESID 4 (H): -1.701 0.154 -1.369 -1.288 0.676 1.012 RESID 5 (R): 4.713 0.069 -0.954 -2.248 0.606 0.136 RESID 6 (E): 0.288 -0.084 2.018 -1.766 0.780 -0.144 RESID 7 (A): 0.671 -0.363 0.943 0.639 -0.292 0.376 RESID 8 (R): 3.104 -0.209 -0.058 0.768 -0.944 0.312 RESID 9 (S): -6.487 -0.138 -0.391 -0.773 -1.209 -0.469 RESID 10 (G): 0.349 ----- -2.573 -0.547 ----- -0.083 RESID 11 (K): 2.084 0.004 -0.341 -0.467 1.208 -0.372 RESID 12 (Y): 8.633 -0.431 -0.956 -2.943 -4.500 1.862 RESID 13 (K): -5.213 0.045 2.310 -0.452 1.404 0.888 RESID 14 (L): 2.046 0.133 3.068 1.579 -1.963 2.002 RESID 15 (T): -1.191 0.529 -1.243 1.798 -0.080 -0.629 RESID 16 (Y): -0.737 -1.637 -0.577 0.056 0.489 -1.352 RESID 17 (A): -2.511 -0.129 2.288 0.327 0.343 1.473 RESID 18 (E): -1.226 -0.046 -0.256 -0.655 1.222 -0.085 RESID 19 (A): 2.879 -0.104 -2.410 -0.451 1.553 0.560 RESID 20 (K): 0.415 -0.725 -0.174 1.441 0.890 0.329 RESID 21 (A): -3.758 -0.183 1.229 0.542 -0.948 -0.064 RESID 22 (V): 4.473 0.075 1.503 1.121 -0.990 0.416 RESID 23 (C): -0.507 -0.377 5.220 -4.201 3.322 0.246 RESID 24 (E): 5.298 0.213 3.576 0.359 0.640 -0.685 RESID 25 (F): 6.768 -0.092 1.458 0.448 0.262 0.774 RESID 26 (E): -3.455 -0.089 -1.332 1.362 2.273 0.531 RESID 27 (G): -0.552 ----- -0.619 0.595 ----- 0.040 RESID 28 (G): 1.324 ----- -0.298 0.280 ----- -0.348 RESID 29 (H): 0.847 0.084 0.216 -0.850 2.290 0.507 RESID 30 (L): 2.006 0.310 0.041 1.112 -0.091 0.840 RESID 31 (A): 1.897 -0.030 -0.558 -0.515 1.097 1.071 RESID 32 (T): -6.560 0.208 -0.256 -1.044 0.037 0.626 RESID 33 (Y): -2.359 -0.351 -0.986 -1.243 0.074 -0.437 RESID 34 (K): -2.071 0.103 1.718 0.304 1.035 -0.273 RESID 35 (Q): 0.504 -0.219 0.601 -0.230 -1.598 -0.316 RESID 36 (L): 2.570 0.241 -0.808 0.475 0.234 -0.058 RESID 37 (E): 1.297 0.508 -0.537 -1.360 -1.150 0.276 RESID 38 (A): 0.288 -0.083 1.199 0.351 -0.409 0.359 RESID 39 (A): 0.192 -0.133 0.423 0.484 -0.801 0.059 RESID 40 (R): 4.217 0.488 1.958 0.038 0.967 0.910 RESID 41 (K): -1.133 -0.294 0.557 1.019 0.450 0.720 RESID 42 (I): -7.722 0.411 0.229 -0.774 -0.404 -0.687 RESID 43 (G): -0.594 ----- -0.401 0.770 ----- 0.283 RESID 44 (F): 4.907 0.018 -3.516 -0.003 -0.132 0.446 RESID 45 (H): 1.192 0.091 2.200 -0.205 3.587 -0.480 RESID 46 (V): -0.636 -0.252 ----- 0.244 0.942 0.490 RESID 47 (C): -1.117 -0.097 -1.659 -3.597 19.554 0.101 RESID 48 (A): -11.103 -0.278 -2.008 -0.894 -1.038 -1.527 RESID 49 (A): 3.450 -1.540 -1.137 1.988 -1.839 -0.361 RESID 50 (G): -2.302 ----- -1.255 -1.330 ----- 0.895 RESID 51 (W): 1.697 0.089 -1.787 1.283 0.274 -0.382 RESID 52 (M): 1.783 -0.020 -0.518 0.439 2.196 0.265 RESID 53 (A): -1.908 0.028 0.171 0.277 0.543 0.130 RESID 54 (K): -6.821 -0.008 -0.422 0.804 -0.543 -0.027 RESID 55 (G): -0.126 ----- -0.932 0.109 ----- -0.194 RESID 56 (R): 2.189 0.451 -0.853 -2.137 0.340 -0.971 RESID 57 (V): 0.518 -0.303 -0.396 0.418 -0.163 -1.079 RESID 58 (G): -0.239 ----- 0.119 0.240 ----- 0.315 RESID 59 (Y): -3.776 -0.848 ----- 1.065 -4.929 -0.302 RESID 60 (P): ----- -0.099 ----- -0.790 1.039 ----- RESID 61 (I): ----- -0.269 ----- -2.921 -3.936 ----- RESID 62 (V): ----- -0.270 ----- 2.102 1.034 2.269 RESID 63 (K): 2.347 0.122 ----- -0.990 -1.008 -0.218 RESID 64 (P): ----- 0.004 ----- -0.020 -0.208 ----- RESID 65 (G): ----- ----- ----- 1.842 ----- -0.062 RESID 66 (P): ----- -0.284 0.292 0.437 -0.076 ----- RESID 67 (N): -1.150 0.303 -0.880 -0.080 1.740 -0.184 RESID 68 (C): 5.804 0.348 ----- -3.703 15.310 -0.423 RESID 70 (F): ----- -0.394 ----- 3.003 -1.641 ----- RESID 71 (G): -3.946 ----- ----- 1.418 ----- -0.459 RESID 72 (K): 0.369 -0.116 -0.910 -0.052 1.135 -1.462 RESID 73 (T): -0.588 -0.222 -0.621 0.157 -0.127 0.012 RESID 74 (G): 0.986 ----- -1.994 -1.155 ----- -0.295 RESID 75 (I): -0.557 0.655 -0.582 -3.791 -2.336 -0.053 RESID 76 (I): 10.624 -0.571 -0.155 0.504 -5.080 0.582 RESID 77 (D): 6.583 0.523 1.155 -1.248 2.889 0.156 RESID 78 (Y): 3.552 0.314 0.529 -4.832 -2.801 1.574 RESID 79 (G): 3.974 ----- -1.522 -0.295 ----- 0.615 RESID 80 (I): -0.155 0.088 2.046 -0.986 -0.201 -0.243 RESID 81 (R): 3.271 -0.086 ----- -2.283 -4.144 -0.104 RESID 82 (L): ----- -0.182 -0.199 1.476 0.431 -0.347 RESID 83 (N): -2.607 0.179 -1.224 -1.835 -0.475 0.126 RESID 84 (R): 2.836 1.008 0.133 -1.863 -0.092 0.390 RESID 85 (S): 2.829 0.058 -0.756 -0.916 -0.930 0.439 RESID 86 (E): -0.514 -0.473 -1.159 0.850 0.654 -0.644 RESID 87 (R): -2.535 0.089 -2.127 -2.087 -0.429 -1.252 RESID 88 (W): -0.543 -0.051 ----- -2.712 1.412 -0.492 RESID 89 (D): -0.307 0.597 -1.379 0.758 -2.717 0.219 RESID 90 (A): 2.668 0.341 0.242 0.281 1.252 0.519 RESID 91 (Y): 1.577 0.038 -0.436 1.484 -1.103 -0.174 RESID 92 (C): -1.810 0.110 -0.495 -8.111 7.548 -0.432 RESID 93 (Y): -3.207 0.110 0.423 -0.371 -0.056 0.577 RESID 94 (N): 1.699 -0.147 ----- -1.443 -0.147 0.056 RESID 95 (P): ----- -0.305 0.185 0.991 -0.562 ----- RESID 96 (H): -4.053 0.502 -0.194 -2.876 0.176 -0.392 RESID 97 (A): -4.274 0.053 0.541 -0.550 -0.869 -0.872 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 86 Average Difference: -0.179 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 106 Average Difference: 0.016 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.414 ppm Count: 81 Average Difference: 0.112 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 95 Average Difference: 0.418 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 3.269 ppm Count: 84 Average Difference: -0.361 +/- 3.269 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 89 Average Difference: -0.096 +/- 0.704 ppm