For BMRB entry 18522: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.940 0.285 RESID 15 (P): CA 63.508 63.508 63.044 0.464 RESID 15 (P): CB 32.090 32.090 31.630 0.461 RESID 16 (G): N 108.829 108.829 110.695 -1.866 RESID 16 (G): C 173.398 173.398 174.815 -1.417 RESID 16 (G): CA 45.128 45.128 45.130 -0.002 RESID 16 (G): H 8.489 8.489 7.931 0.558 RESID 17 (I): N 121.763 121.763 118.808 2.955 RESID 17 (I): HA 4.554 4.554 4.519 0.035 RESID 17 (I): C 174.332 174.332 174.701 -0.369 RESID 17 (I): CA 58.245 58.245 58.706 -0.461 RESID 17 (I): CB 38.762 38.762 37.669 1.093 RESID 17 (I): H 8.014 8.014 7.964 0.050 RESID 18 (P): C 176.437 176.437 176.557 -0.120 RESID 18 (P): CA 62.667 62.667 64.110 -1.443 RESID 18 (P): CB 32.469 32.469 32.179 0.290 RESID 19 (V): N 123.849 123.849 115.359 8.490 RESID 19 (V): HA 4.550 4.550 4.537 0.013 RESID 19 (V): C 174.453 174.453 174.133 0.320 RESID 19 (V): CA 59.846 59.846 58.771 1.075 RESID 19 (V): CB 33.510 33.510 31.352 2.158 RESID 19 (V): H 8.754 8.754 7.940 0.814 RESID 20 (P): HA 5.338 5.338 5.340 -0.002 RESID 20 (P): C 177.585 177.585 176.413 1.172 RESID 20 (P): CA 62.406 62.406 61.663 0.743 RESID 20 (P): CB 32.891 32.891 32.584 0.307 RESID 21 (G): N 108.426 108.426 108.853 -0.427 RESID 21 (G): C 171.443 171.443 171.275 0.168 RESID 21 (G): CA 44.581 44.581 44.493 0.088 RESID 21 (G): H 8.258 8.258 8.459 -0.201 RESID 22 (K): N 117.372 117.372 118.626 -1.254 RESID 22 (K): HA 4.039 4.039 5.304 -1.265 RESID 22 (K): C 174.463 174.463 174.704 -0.241 RESID 22 (K): CA 55.263 55.263 54.906 0.357 RESID 22 (K): CB 35.227 35.227 36.447 -1.220 RESID 22 (K): H 8.175 8.175 8.047 0.128 RESID 23 (V): N 120.387 120.387 121.726 -1.339 RESID 23 (V): HA 4.708 4.708 4.455 0.253 RESID 23 (V): C 171.873 171.873 174.139 -2.266 RESID 23 (V): CA 59.866 59.866 60.513 -0.647 RESID 23 (V): CB 35.269 35.269 36.164 -0.895 RESID 23 (V): H 8.862 8.862 8.670 0.192 RESID 24 (T): N 125.797 125.797 123.303 2.494 RESID 24 (T): HA 5.121 5.121 4.876 0.245 RESID 24 (T): C 173.407 173.407 173.543 -0.136 RESID 24 (T): CA 62.115 62.115 60.965 1.149 RESID 24 (T): CB 69.606 69.606 68.932 0.674 RESID 24 (T): H 8.859 8.859 8.355 0.504 RESID 25 (L): N 127.960 127.960 127.241 0.719 RESID 25 (L): HA 4.809 4.809 4.853 -0.044 RESID 25 (L): C 175.029 175.029 174.937 0.092 RESID 25 (L): CA 52.623 52.623 53.021 -0.398 RESID 25 (L): CB 46.242 46.242 44.715 1.527 RESID 25 (L): H 9.258 9.258 9.042 0.216 RESID 26 (Q): N 120.858 120.858 116.710 4.148 RESID 26 (Q): HA 4.482 4.482 4.558 -0.076 RESID 26 (Q): C 174.515 174.515 174.813 -0.298 RESID 26 (Q): CA 54.576 54.576 54.161 0.415 RESID 26 (Q): CB 29.516 29.516 32.683 -3.167 RESID 26 (Q): H 8.530 8.530 8.302 0.228 RESID 27 (K): N 119.583 119.583 121.476 -1.893 RESID 27 (K): HA 4.180 4.180 4.216 -0.036 RESID 27 (K): C 177.468 177.468 176.983 0.485 RESID 27 (K): CA 55.956 55.956 57.245 -1.289 RESID 27 (K): CB 34.099 34.099 32.736 1.363 RESID 27 (K): H 8.099 8.099 8.131 -0.032 RESID 28 (D): N 121.439 121.439 121.585 -0.146 RESID 28 (D): HA 4.590 4.590 4.648 -0.058 RESID 28 (D): C 178.392 178.392 177.845 0.547 RESID 28 (D): CA 52.426 52.426 53.479 -1.053 RESID 28 (D): CB 41.377 41.377 42.667 -1.290 RESID 28 (D): H 8.888 8.888 8.599 0.289 RESID 29 (A): N 119.578 119.578 124.290 -4.712 RESID 29 (A): HA 4.188 4.188 4.053 0.135 RESID 29 (A): C 178.763 178.763 178.256 0.507 RESID 29 (A): CA 54.434 54.434 54.586 -0.152 RESID 29 (A): CB 18.293 18.293 18.723 -0.430 RESID 29 (A): H 8.392 8.392 8.748 -0.356 RESID 30 (Q): N 117.564 117.564 117.123 0.441 RESID 30 (Q): HA 4.399 4.399 4.299 0.100 RESID 30 (Q): C 175.168 175.168 175.375 -0.207 RESID 30 (Q): CA 55.339 55.339 55.137 0.202 RESID 30 (Q): CB 28.589 28.589 29.256 -0.667 RESID 30 (Q): H 8.353 8.353 8.041 0.312 RESID 31 (N): N 115.365 115.365 115.961 -0.596 RESID 31 (N): HA 4.315 4.315 4.372 -0.057 RESID 31 (N): C 174.043 174.043 172.892 1.151 RESID 31 (N): CA 54.303 54.303 54.367 -0.064 RESID 31 (N): CB 37.610 37.610 37.529 0.081 RESID 31 (N): H 8.521 8.521 8.303 0.218 RESID 32 (L): N 118.660 118.660 111.688 6.972 RESID 32 (L): HA 4.900 4.900 4.811 0.089 RESID 32 (L): C 178.117 178.117 176.142 1.975 RESID 32 (L): CA 53.957 53.957 53.740 0.217 RESID 32 (L): CB 44.774 44.774 43.330 1.444 RESID 32 (L): H 8.155 8.155 7.350 0.805 RESID 33 (I): N 116.785 116.785 115.305 1.480 RESID 33 (I): HA 4.674 4.674 4.556 0.118 RESID 33 (I): C 176.185 176.185 176.599 -0.414 RESID 33 (I): CA 62.602 62.602 61.359 1.243 RESID 33 (I): CB 39.016 39.016 39.198 -0.182 RESID 33 (I): H 11.488 11.488 8.587 2.901 RESID 34 (G): N 111.234 111.234 108.598 2.636 RESID 34 (G): C 173.993 173.993 173.430 0.563 RESID 34 (G): CA 45.980 45.980 45.122 0.858 RESID 34 (G): H 9.854 9.854 8.814 1.040 RESID 35 (I): N 111.117 111.117 114.124 -3.007 RESID 35 (I): HA 5.535 5.535 5.479 0.056 RESID 35 (I): C 175.033 175.033 174.296 0.737 RESID 35 (I): CA 58.415 58.415 57.843 0.572 RESID 35 (I): CB 41.577 41.577 41.462 0.115 RESID 35 (I): H 7.835 7.835 7.473 0.362 RESID 36 (S): N 114.908 114.908 115.647 -0.739 RESID 36 (S): HA 4.232 4.232 5.158 -0.926 RESID 36 (S): C 174.735 174.735 172.866 1.869 RESID 36 (S): CA 56.121 56.121 57.492 -1.371 RESID 36 (S): CB 66.097 66.097 66.000 0.097 RESID 36 (S): H 8.623 8.623 8.288 0.335 RESID 37 (I): N 117.739 117.739 125.692 -7.953 RESID 37 (I): C 174.340 174.340 175.481 -1.141 RESID 37 (I): CA 59.123 59.123 58.734 0.389 RESID 37 (I): CB 41.637 41.637 39.960 1.677 RESID 37 (I): H 9.130 9.130 9.088 0.042 RESID 38 (G): N 108.069 108.069 114.476 -6.407 RESID 38 (G): CA 44.112 44.112 44.627 -0.515 RESID 38 (G): H 8.841 8.841 9.169 -0.328 RESID 39 (G): N 109.016 109.016 110.309 -1.293 RESID 39 (G): C 173.956 173.956 174.030 -0.074 RESID 39 (G): H 8.187 8.187 8.759 -0.572 RESID 40 (G): N 111.783 111.783 109.752 2.031 RESID 40 (G): C 174.255 174.255 173.146 1.109 RESID 40 (G): CA 47.098 47.098 44.484 2.614 RESID 40 (G): H 8.275 8.275 7.557 0.718 RESID 41 (A): N 123.128 123.128 124.748 -1.620 RESID 41 (A): HA 4.559 4.559 4.386 0.173 RESID 41 (A): CA 51.073 51.073 52.417 -1.344 RESID 41 (A): CB 21.926 21.926 20.768 1.158 RESID 41 (A): H 8.012 8.012 8.098 -0.086 RESID 43 (Y): HA 4.549 4.549 4.213 0.336 RESID 43 (Y): CA 57.147 57.147 59.524 -2.377 RESID 43 (Y): CB 37.495 37.495 36.700 0.795 RESID 44 (C): N 119.332 119.332 115.574 3.758 RESID 44 (C): HA 4.859 4.859 4.222 0.637 RESID 44 (C): CA 57.406 57.406 58.951 -1.545 RESID 44 (C): CB 27.673 27.673 25.859 1.814 RESID 44 (C): H 7.504 7.504 7.715 -0.211 RESID 45 (P): HA 4.413 4.413 4.318 0.095 RESID 45 (P): CA 64.885 64.885 64.810 0.075 RESID 45 (P): CB 32.318 32.318 32.426 -0.108 RESID 46 (C): N 117.327 117.327 110.828 6.499 RESID 46 (C): C 172.064 172.064 174.968 -2.904 RESID 46 (C): CA 60.066 60.066 58.556 1.510 RESID 46 (C): CB 28.715 28.715 29.828 -1.113 RESID 46 (C): H 7.973 7.973 7.878 0.095 RESID 47 (L): N 124.270 124.270 119.178 5.092 RESID 47 (L): HA 4.928 4.928 3.778 1.150 RESID 47 (L): C 175.076 175.076 177.571 -2.495 RESID 47 (L): CA 53.278 53.278 57.500 -4.222 RESID 47 (L): CB 44.321 44.321 40.065 4.256 RESID 47 (L): H 8.629 8.629 8.540 0.089 RESID 48 (Y): N 119.326 119.326 112.613 6.713 RESID 48 (Y): HA 5.255 5.255 4.176 1.079 RESID 48 (Y): C 175.766 175.766 176.710 -0.944 RESID 48 (Y): CA 56.696 56.696 60.932 -4.236 RESID 48 (Y): CB 42.590 42.590 36.987 5.603 RESID 48 (Y): H 8.761 8.761 8.213 0.548 RESID 49 (I): N 120.259 120.259 121.559 -1.300 RESID 49 (I): HA 4.215 4.215 4.617 -0.402 RESID 49 (I): C 177.429 177.429 176.503 0.926 RESID 49 (I): CA 62.456 62.456 60.851 1.605 RESID 49 (I): CB 37.352 37.352 37.976 -0.624 RESID 49 (I): H 8.959 8.959 7.892 1.067 RESID 50 (V): HA 3.937 3.937 3.885 0.052 RESID 50 (V): C 174.408 174.408 175.469 -1.061 RESID 50 (V): CA 62.259 62.259 63.677 -1.418 RESID 50 (V): CB 31.584 31.584 32.003 -0.419 RESID 51 (Q): N 116.821 116.821 116.259 0.562 RESID 51 (Q): HA 4.103 4.103 4.525 -0.422 RESID 51 (Q): C 172.856 172.856 173.007 -0.151 RESID 51 (Q): CA 55.127 55.127 55.078 0.049 RESID 51 (Q): CB 32.376 32.376 32.597 -0.221 RESID 51 (Q): H 6.967 6.967 7.475 -0.508 RESID 52 (V): N 123.482 123.482 119.284 4.198 RESID 52 (V): HA 4.277 4.277 4.994 -0.717 RESID 52 (V): C 176.198 176.198 174.050 2.148 RESID 52 (V): CA 61.574 61.574 59.785 1.789 RESID 52 (V): CB 32.875 32.875 35.263 -2.388 RESID 52 (V): H 8.447 8.447 8.116 0.331 RESID 53 (F): N 128.296 128.296 122.426 5.870 RESID 53 (F): HA 4.400 4.400 4.835 -0.435 RESID 53 (F): C 175.299 175.299 175.876 -0.577 RESID 53 (F): CA 58.494 58.494 57.141 1.353 RESID 53 (F): CB 39.561 39.561 40.866 -1.305 RESID 53 (F): H 8.707 8.707 8.564 0.143 RESID 54 (D): N 122.696 122.696 123.584 -0.888 RESID 54 (D): HA 4.272 4.272 4.287 -0.015 RESID 54 (D): C 176.837 176.837 176.429 0.408 RESID 54 (D): CA 55.291 55.291 57.099 -1.808 RESID 54 (D): CB 41.093 41.093 41.106 -0.013 RESID 54 (D): H 8.901 8.901 9.011 -0.110 RESID 55 (N): N 113.923 113.923 112.921 1.002 RESID 55 (N): HA 4.258 4.258 4.739 -0.481 RESID 55 (N): C 173.714 173.714 175.006 -1.292 RESID 55 (N): CA 54.958 54.958 52.891 2.067 RESID 55 (N): CB 37.150 37.150 39.218 -2.068 RESID 55 (N): H 9.319 9.319 8.056 1.263 RESID 56 (T): N 108.020 108.020 113.177 -5.157 RESID 56 (T): HA 5.377 5.377 4.841 0.536 RESID 56 (T): CA 59.712 59.712 59.353 0.359 RESID 56 (T): CB 69.529 69.529 69.941 -0.412 RESID 56 (T): H 7.149 7.149 7.839 -0.690 RESID 57 (P): HA 4.304 4.304 4.078 0.226 RESID 57 (P): C 180.141 180.141 177.896 2.245 RESID 57 (P): CA 66.090 66.090 65.626 0.464 RESID 57 (P): CB 33.194 33.194 31.509 1.685 RESID 58 (A): N 116.854 116.854 119.689 -2.835 RESID 58 (A): HA 4.035 4.035 4.009 0.026 RESID 58 (A): C 180.647 180.647 179.491 1.156 RESID 58 (A): CA 55.195 55.195 55.196 -0.001 RESID 58 (A): CB 18.880 18.880 18.152 0.728 RESID 58 (A): H 8.938 8.938 7.818 1.120 RESID 59 (A): N 123.250 123.250 120.564 2.686 RESID 59 (A): HA 4.030 4.030 4.177 -0.147 RESID 59 (A): C 179.852 179.852 179.946 -0.094 RESID 59 (A): CA 54.939 54.939 54.372 0.567 RESID 59 (A): CB 19.688 19.688 18.690 0.998 RESID 59 (A): H 7.658 7.658 7.579 0.079 RESID 60 (L): N 118.654 118.654 119.543 -0.889 RESID 60 (L): HA 4.026 4.026 4.149 -0.122 RESID 60 (L): C 179.238 179.238 178.367 0.871 RESID 60 (L): CA 57.261 57.261 58.163 -0.902 RESID 60 (L): CB 41.445 41.445 41.327 0.118 RESID 60 (L): H 8.636 8.636 8.522 0.114 RESID 61 (D): N 117.382 117.382 117.695 -0.313 RESID 61 (D): HA 4.421 4.421 4.607 -0.186 RESID 61 (D): C 177.668 177.668 177.491 0.177 RESID 61 (D): CA 57.087 57.087 54.097 2.990 RESID 61 (D): CB 44.478 44.478 41.233 3.245 RESID 61 (D): H 7.665 7.665 7.901 -0.236 RESID 62 (G): N 103.228 103.228 108.179 -4.951 RESID 62 (G): C 174.776 174.776 174.652 0.124 RESID 62 (G): CA 46.533 46.533 45.624 0.909 RESID 62 (G): H 7.216 7.216 7.785 -0.569 RESID 63 (T): N 117.230 117.230 110.971 6.259 RESID 63 (T): HA 3.907 3.907 3.864 0.043 RESID 63 (T): C 175.961 175.961 174.982 0.979 RESID 63 (T): CA 66.478 66.478 62.910 3.568 RESID 63 (T): CB 68.268 68.268 67.151 1.117 RESID 63 (T): H 8.319 8.319 7.814 0.505 RESID 64 (V): N 113.826 113.826 115.430 -1.604 RESID 64 (V): HA 3.950 3.950 4.444 -0.494 RESID 64 (V): C 173.883 173.883 174.836 -0.953 RESID 64 (V): CA 60.708 60.708 60.276 0.432 RESID 64 (V): CB 33.079 33.079 30.472 2.607 RESID 64 (V): H 8.147 8.147 7.571 0.576 RESID 65 (A): N 123.521 123.521 124.891 -1.370 RESID 65 (A): HA 4.414 4.414 4.317 0.097 RESID 65 (A): C 175.247 175.247 176.676 -1.429 RESID 65 (A): CA 50.440 50.440 50.846 -0.406 RESID 65 (A): CB 23.266 23.266 20.188 3.078 RESID 65 (A): H 8.633 8.633 7.310 1.323 RESID 66 (A): N 120.818 120.818 121.697 -0.879 RESID 66 (A): HA 3.720 3.720 3.813 -0.093 RESID 66 (A): C 178.411 178.411 178.571 -0.160 RESID 66 (A): CA 53.016 53.016 53.332 -0.316 RESID 66 (A): CB 17.840 17.840 17.706 0.134 RESID 66 (A): H 8.451 8.451 8.145 0.306 RESID 67 (G): N 112.260 112.260 113.311 -1.051 RESID 67 (G): C 173.296 173.296 173.647 -0.351 RESID 67 (G): CA 45.025 45.025 44.522 0.503 RESID 67 (G): H 9.600 9.600 8.500 1.100 RESID 68 (D): N 121.293 121.293 121.021 0.272 RESID 68 (D): HA 4.861 4.861 4.769 0.092 RESID 68 (D): C 174.937 174.937 175.053 -0.116 RESID 68 (D): CA 55.641 55.641 52.296 3.345 RESID 68 (D): CB 40.696 40.696 42.927 -2.231 RESID 68 (D): H 8.043 8.043 7.614 0.429 RESID 69 (E): N 122.814 122.814 125.353 -2.539 RESID 69 (E): C 177.202 177.202 175.835 1.367 RESID 69 (E): CA 54.472 54.472 54.809 -0.337 RESID 69 (E): CB 32.800 32.800 30.073 2.727 RESID 69 (E): H 8.455 8.455 8.129 0.326 RESID 70 (I): N 125.862 125.862 126.589 -0.727 RESID 70 (I): HA 4.526 4.526 4.302 0.224 RESID 70 (I): C 175.035 175.035 175.971 -0.936 RESID 70 (I): CA 60.918 60.918 61.574 -0.656 RESID 70 (I): CB 39.236 39.236 36.699 2.537 RESID 70 (I): H 8.619 8.619 8.003 0.616 RESID 71 (T): N 115.507 115.507 122.152 -6.645 RESID 71 (T): HA 4.513 4.513 4.069 0.444 RESID 71 (T): C 176.425 176.425 173.734 2.691 RESID 71 (T): CA 61.158 61.158 62.043 -0.885 RESID 71 (T): CB 69.604 69.604 70.550 -0.946 RESID 71 (T): H 9.242 9.242 8.585 0.657 RESID 72 (G): N 111.789 111.789 108.309 3.480 RESID 72 (G): C 170.981 170.981 171.405 -0.424 RESID 72 (G): CA 46.554 46.554 44.974 1.580 RESID 72 (G): H 7.883 7.883 7.605 0.278 RESID 73 (V): N 119.277 119.277 121.781 -2.504 RESID 73 (V): C 175.951 175.951 175.745 0.206 RESID 73 (V): CA 60.982 60.982 59.486 1.496 RESID 73 (V): CB 36.197 36.197 33.870 2.326 RESID 73 (V): H 8.424 8.424 8.901 -0.477 RESID 74 (N): N 127.731 127.731 127.744 -0.013 RESID 74 (N): HA 4.520 4.520 4.391 0.129 RESID 74 (N): C 174.878 174.878 175.146 -0.268 RESID 74 (N): CA 54.418 54.418 54.396 0.022 RESID 74 (N): CB 36.655 36.655 37.995 -1.340 RESID 74 (N): H 10.384 10.384 9.364 1.020 RESID 75 (G): N 104.633 104.633 102.698 1.935 RESID 75 (G): C 173.610 173.610 173.618 -0.008 RESID 75 (G): CA 45.261 45.261 44.957 0.304 RESID 75 (G): H 8.926 8.926 8.674 0.252 RESID 76 (R): N 120.451 120.451 122.136 -1.685 RESID 76 (R): HA 4.501 4.501 4.697 -0.196 RESID 76 (R): C 175.085 175.085 175.646 -0.561 RESID 76 (R): CA 54.252 54.252 54.273 -0.021 RESID 76 (R): CB 31.482 31.482 31.316 0.166 RESID 76 (R): H 7.753 7.753 7.904 -0.151 RESID 77 (S): N 116.586 116.586 120.067 -3.481 RESID 77 (S): HA 4.483 4.483 4.643 -0.160 RESID 77 (S): C 176.953 176.953 175.773 1.180 RESID 77 (S): CA 58.292 58.292 58.243 0.049 RESID 77 (S): CB 63.643 63.643 63.656 -0.013 RESID 77 (S): H 8.555 8.555 9.036 -0.481 RESID 78 (I): N 116.618 116.618 118.270 -1.652 RESID 78 (I): HA 4.420 4.420 4.403 0.017 RESID 78 (I): C 175.072 175.072 176.216 -1.144 RESID 78 (I): CA 59.122 59.122 60.858 -1.736 RESID 78 (I): CB 36.758 36.758 38.019 -1.261 RESID 78 (I): H 7.599 7.599 7.869 -0.270 RESID 79 (K): N 123.287 123.287 122.690 0.597 RESID 79 (K): HA 4.049 4.049 4.260 -0.211 RESID 79 (K): C 178.333 178.333 176.398 1.935 RESID 79 (K): CA 58.321 58.321 56.695 1.626 RESID 79 (K): CB 31.635 31.635 30.811 0.824 RESID 79 (K): H 7.898 7.898 7.945 -0.047 RESID 80 (G): N 114.933 114.933 114.109 0.824 RESID 80 (G): C 174.385 174.385 174.163 0.222 RESID 80 (G): CA 45.518 45.518 45.366 0.152 RESID 80 (G): H 8.999 8.999 8.376 0.623 RESID 81 (K): N 119.403 119.403 120.990 -1.587 RESID 81 (K): HA 4.043 4.043 4.593 -0.550 RESID 81 (K): C 177.064 177.064 175.753 1.311 RESID 81 (K): CA 54.722 54.722 55.516 -0.794 RESID 81 (K): CB 33.560 33.560 33.606 -0.046 RESID 81 (K): H 7.845 7.845 7.977 -0.132 RESID 82 (T): N 112.066 112.066 115.838 -3.772 RESID 82 (T): HA 4.666 4.666 4.654 0.012 RESID 82 (T): C 175.955 175.955 174.707 1.248 RESID 82 (T): CA 60.438 60.438 61.252 -0.814 RESID 82 (T): CB 71.629 71.629 72.861 -1.232 RESID 82 (T): H 9.153 9.153 8.228 0.925 RESID 83 (K): N 118.730 118.730 125.830 -7.100 RESID 83 (K): HA 3.870 3.870 4.044 -0.174 RESID 83 (K): C 177.464 177.464 178.671 -1.207 RESID 83 (K): CA 60.357 60.357 59.852 0.504 RESID 83 (K): CB 31.350 31.350 31.966 -0.616 RESID 83 (K): H 8.969 8.969 8.928 0.040 RESID 84 (V): N 117.444 117.444 118.670 -1.226 RESID 84 (V): HA 3.633 3.633 3.691 -0.058 RESID 84 (V): C 178.315 178.315 177.358 0.957 RESID 84 (V): CA 66.079 66.079 66.069 0.010 RESID 84 (V): CB 32.091 32.091 31.598 0.493 RESID 84 (V): H 7.631 7.631 8.249 -0.618 RESID 85 (E): N 120.890 120.890 118.987 1.903 RESID 85 (E): HA 3.964 3.964 4.092 -0.128 RESID 85 (E): C 179.971 179.971 178.898 1.073 RESID 85 (E): CA 59.316 59.316 59.434 -0.117 RESID 85 (E): CB 30.355 30.355 29.603 0.752 RESID 85 (E): H 7.617 7.617 7.538 0.079 RESID 86 (V): N 121.246 121.246 117.606 3.640 RESID 86 (V): HA 3.630 3.630 3.911 -0.281 RESID 86 (V): C 177.217 177.217 177.888 -0.671 RESID 86 (V): CA 66.678 66.678 65.611 1.067 RESID 86 (V): CB 31.307 31.307 31.601 -0.294 RESID 86 (V): H 8.368 8.368 8.356 0.012 RESID 87 (A): N 122.148 122.148 122.346 -0.198 RESID 87 (A): HA 3.947 3.947 3.956 -0.009 RESID 87 (A): C 179.545 179.545 179.183 0.362 RESID 87 (A): CA 55.851 55.851 55.364 0.488 RESID 87 (A): CB 18.491 18.491 18.014 0.477 RESID 87 (A): H 8.577 8.577 7.894 0.683 RESID 88 (K): N 117.733 117.733 119.674 -1.941 RESID 88 (K): HA 4.051 4.051 4.005 0.046 RESID 88 (K): CA 59.393 59.393 59.246 0.147 RESID 88 (K): CB 32.058 32.058 32.350 -0.292 RESID 88 (K): H 7.854 7.854 7.495 0.359 RESID 89 (M): N 117.676 117.676 117.988 -0.312 RESID 89 (M): HA 4.048 4.048 4.073 -0.025 RESID 89 (M): C 178.791 178.791 178.890 -0.099 RESID 89 (M): CA 59.128 59.128 59.390 -0.262 RESID 89 (M): CB 33.801 33.801 32.592 1.209 RESID 89 (M): H 7.759 7.759 8.228 -0.469 RESID 90 (I): N 117.305 117.305 119.483 -2.178 RESID 90 (I): HA 3.590 3.590 3.629 -0.039 RESID 90 (I): C 178.658 178.658 177.741 0.917 RESID 90 (I): CA 65.482 65.482 64.854 0.628 RESID 90 (I): CB 38.845 38.845 37.749 1.096 RESID 90 (I): H 7.972 7.972 7.723 0.249 RESID 91 (Q): N 120.935 120.935 118.872 2.063 RESID 91 (Q): HA 3.998 3.998 4.063 -0.065 RESID 91 (Q): C 178.274 178.274 179.204 -0.930 RESID 91 (Q): CA 59.151 59.151 58.604 0.547 RESID 91 (Q): CB 28.934 28.934 28.733 0.201 RESID 91 (Q): H 8.826 8.826 8.276 0.550 RESID 92 (E): N 115.213 115.213 121.726 -6.513 RESID 92 (E): HA 4.061 4.061 4.138 -0.077 RESID 92 (E): C 176.824 176.824 177.363 -0.539 RESID 92 (E): CA 58.006 58.006 59.006 -1.000 RESID 92 (E): CB 29.890 29.890 30.025 -0.135 RESID 92 (E): H 8.020 8.020 8.436 -0.416 RESID 93 (V): N 119.047 119.047 116.330 2.717 RESID 93 (V): HA 3.930 3.930 4.072 -0.142 RESID 93 (V): C 176.016 176.016 175.042 0.974 RESID 93 (V): CA 63.153 63.153 61.622 1.531 RESID 93 (V): CB 32.154 32.154 29.500 2.654 RESID 93 (V): H 7.073 7.073 7.512 -0.439 RESID 94 (K): N 128.366 128.366 128.144 0.222 RESID 94 (K): C 177.460 177.460 177.272 0.188 RESID 94 (K): CA 55.753 55.753 57.586 -1.833 RESID 94 (K): CB 32.332 32.332 32.431 -0.099 RESID 94 (K): H 8.762 8.762 8.155 0.607 RESID 95 (G): N 112.528 112.528 113.924 -1.396 RESID 95 (G): C 173.468 173.468 173.792 -0.324 RESID 95 (G): CA 46.243 46.243 44.889 1.354 RESID 95 (G): H 8.673 8.673 8.867 -0.194 RESID 96 (E): N 121.485 121.485 119.900 1.585 RESID 96 (E): HA 4.749 4.749 4.756 -0.007 RESID 96 (E): C 174.583 174.583 174.275 0.308 RESID 96 (E): CA 55.821 55.821 54.436 1.385 RESID 96 (E): CB 31.410 31.410 33.623 -2.213 RESID 96 (E): H 8.297 8.297 7.513 0.784 RESID 97 (V): N 120.501 120.501 117.868 2.633 RESID 97 (V): HA 4.665 4.665 4.339 0.326 RESID 97 (V): C 173.047 173.047 173.834 -0.787 RESID 97 (V): CA 60.114 60.114 61.805 -1.691 RESID 97 (V): CB 35.184 35.184 35.739 -0.555 RESID 97 (V): H 9.096 9.096 8.052 1.044 RESID 98 (T): N 125.019 125.019 123.407 1.612 RESID 98 (T): HA 4.076 4.076 5.206 -1.130 RESID 98 (T): C 173.807 173.807 173.383 0.424 RESID 98 (T): CA 61.735 61.735 61.519 0.216 RESID 98 (T): CB 69.531 69.531 70.841 -1.310 RESID 98 (T): H 9.352 9.352 8.335 1.017 RESID 99 (I): N 128.383 128.383 122.769 5.614 RESID 99 (I): HA 4.661 4.661 4.967 -0.306 RESID 99 (I): C 174.614 174.614 173.971 0.643 RESID 99 (I): CA 58.258 58.258 58.984 -0.726 RESID 99 (I): CB 38.528 38.528 40.012 -1.484 RESID 99 (I): H 9.329 9.329 9.014 0.315 RESID 100 (H): N 128.279 128.279 126.762 1.517 RESID 100 (H): HA 4.948 4.948 5.276 -0.328 RESID 100 (H): C 174.787 174.787 174.201 0.586 RESID 100 (H): CA 54.620 54.620 53.649 0.971 RESID 100 (H): H 8.647 8.647 8.972 -0.325 RESID 101 (Y): N 121.320 121.320 122.788 -1.468 RESID 101 (Y): HA 5.947 5.947 5.678 0.269 RESID 101 (Y): C 173.769 173.769 173.373 0.396 RESID 101 (Y): CA 55.669 55.669 54.852 0.817 RESID 101 (Y): CB 42.195 42.195 41.108 1.087 RESID 101 (Y): H 8.414 8.414 8.749 -0.335 RESID 102 (N): N 116.679 116.679 117.153 -0.474 RESID 102 (N): HA 5.335 5.335 5.289 0.046 RESID 102 (N): C 175.406 175.406 173.897 1.509 RESID 102 (N): CA 51.961 51.961 51.763 0.198 RESID 102 (N): CB 41.800 41.800 43.527 -1.727 RESID 102 (N): H 9.282 9.282 8.256 1.026 RESID 103 (K): N 124.129 124.129 121.049 3.080 RESID 103 (K): C 176.678 176.678 174.863 1.815 RESID 103 (K): CA 55.006 55.006 55.561 -0.555 RESID 103 (K): H 8.949 8.949 8.427 0.522 RESID 104 (L): N 127.043 127.043 124.292 2.751 RESID 104 (L): HA 4.425 4.425 4.512 -0.087 RESID 104 (L): CA 55.060 55.060 53.227 1.833 RESID 104 (L): CB 42.559 42.559 42.938 -0.380 RESID 104 (L): H 9.150 9.150 8.578 0.572 RESID 105 (Q): HA 4.315 4.315 4.288 0.027 RESID 105 (Q): C 175.070 175.070 175.681 -0.611 RESID 105 (Q): CA 55.490 55.490 56.084 -0.594 RESID 105 (Q): CB 28.909 28.909 29.158 -0.249 RESID 106 (A): N 125.133 125.133 121.905 3.228 RESID 106 (A): HA 4.366 4.366 4.088 0.278 RESID 106 (A): C 176.392 176.392 176.080 0.312 RESID 106 (A): CA 51.723 51.723 52.976 -1.253 RESID 106 (A): CB 20.185 20.185 18.577 1.608 RESID 106 (A): H 8.226 8.226 7.625 0.601 RESID 107 (D): N 122.013 122.013 119.060 2.953 RESID 107 (D): HA 4.413 4.413 4.941 -0.528 RESID 107 (D): C 175.019 175.019 175.271 -0.252 RESID 107 (D): CA 55.642 55.642 51.789 3.853 RESID 107 (D): CB 41.266 41.266 42.311 -1.045 RESID 107 (D): H 8.429 8.429 8.257 0.172 RESID 108 (P): HA 4.207 4.207 3.983 0.224 RESID 108 (P): C 178.840 178.840 178.205 0.635 RESID 108 (P): CA 65.396 65.396 66.463 -1.067 RESID 108 (P): CB 32.181 32.181 31.825 0.356 RESID 109 (K): N 117.942 117.942 115.019 2.923 RESID 109 (K): HA 4.143 4.143 4.029 0.114 RESID 109 (K): C 178.099 178.099 179.081 -0.982 RESID 109 (K): CA 58.167 58.167 59.060 -0.894 RESID 109 (K): CB 31.649 31.649 31.450 0.199 RESID 109 (K): H 8.335 8.335 8.325 0.010 RESID 110 (Q): N 119.159 119.159 118.349 0.810 RESID 110 (Q): HA 4.130 4.130 4.262 -0.132 RESID 110 (Q): C 178.298 178.298 178.363 -0.065 RESID 110 (Q): CA 57.660 57.660 57.161 0.499 RESID 110 (Q): CB 28.720 28.720 28.628 0.092 RESID 110 (Q): H 7.985 7.985 8.043 -0.058 RESID 111 (L): N 120.490 120.490 123.033 -2.543 RESID 111 (L): HA 3.877 3.877 4.198 -0.321 RESID 111 (L): C 177.729 177.729 178.212 -0.483 RESID 111 (L): CA 57.049 57.049 58.066 -1.017 RESID 111 (L): CB 41.466 41.466 41.722 -0.256 RESID 111 (L): H 7.994 7.994 8.555 -0.561 RESID 112 (E): N 118.251 118.251 118.522 -0.271 RESID 112 (E): HA 3.972 3.972 4.120 -0.148 RESID 112 (E): C 178.402 178.402 179.321 -0.919 RESID 112 (E): CA 59.056 59.056 59.114 -0.058 RESID 112 (E): CB 29.732 29.732 29.002 0.730 RESID 112 (E): H 7.760 7.760 8.001 -0.241 RESID 113 (V): N 117.229 117.229 120.132 -2.903 RESID 113 (V): HA 3.762 3.762 3.904 -0.142 RESID 113 (V): C 178.107 178.107 178.277 -0.170 RESID 113 (V): CA 64.791 64.791 65.610 -0.819 RESID 113 (V): CB 32.149 32.149 31.962 0.187 RESID 113 (V): H 7.437 7.437 7.329 0.108 RESID 114 (L): N 122.124 122.124 120.134 1.990 RESID 114 (L): HA 4.033 4.033 4.162 -0.129 RESID 114 (L): C 178.506 178.506 177.415 1.091 RESID 114 (L): CA 57.243 57.243 56.470 0.773 RESID 114 (L): CB 42.028 42.028 41.959 0.069 RESID 114 (L): H 7.765 7.765 7.948 -0.183 RESID 115 (F): N 115.346 115.346 117.217 -1.871 RESID 115 (F): HA 4.224 4.224 4.245 -0.021 RESID 115 (F): C 175.621 175.621 175.165 0.456 RESID 115 (F): CA 57.537 57.537 60.017 -2.481 RESID 115 (F): CB 38.057 38.057 39.756 -1.699 RESID 115 (F): H 7.805 7.805 7.701 0.104 RESID 116 (Q): N 119.021 119.021 116.757 2.264 RESID 116 (Q): HA 4.407 4.407 4.276 0.131 RESID 116 (Q): C 176.402 176.402 175.282 1.120 RESID 116 (Q): CA 55.521 55.521 56.723 -1.202 RESID 116 (Q): CB 29.170 29.170 26.718 2.452 RESID 116 (Q): H 7.974 7.974 7.678 0.296 RESID 117 (G): N 108.868 108.868 113.803 -4.935 RESID 117 (G): CA 45.124 45.124 45.651 -0.527 RESID 117 (G): H 8.195 8.195 8.489 -0.294 RESID 118 (P): HA 4.490 4.490 4.486 0.004 RESID 118 (P): C 176.001 176.001 175.986 0.015 RESID 118 (P): CA 63.523 63.523 63.281 0.242 RESID 118 (P): CB 32.078 32.078 32.495 -0.417 RESID 119 (Q): N 126.950 126.950 121.648 5.302 RESID 119 (Q): C 181.211 181.211 175.632 5.579 RESID 119 (Q): CA 57.416 57.416 55.002 2.414 RESID 119 (Q): H 8.079 8.079 8.649 -0.570 RESID 123 (R): C 174.608 174.608 175.289 -0.681 RESID 123 (R): CA 55.099 55.099 56.876 -1.777 RESID 124 (H): N 122.212 122.212 120.974 1.238 RESID 124 (H): HA 4.718 4.718 4.671 0.047 RESID 124 (H): C 176.040 176.040 174.239 1.801 RESID 124 (H): CA 54.213 54.213 54.657 -0.444 RESID 124 (H): CB 31.164 31.164 29.627 1.537 RESID 124 (H): H 7.640 7.640 8.581 -0.941 RESID 125 (W): C 176.168 176.168 174.610 1.558 RESID 126 (L): N 121.893 121.893 116.675 5.218 RESID 126 (L): HA 4.869 4.869 4.767 0.102 RESID 126 (L): CA 54.151 54.151 53.632 0.519 RESID 126 (L): CB 45.144 45.144 45.535 -0.391 RESID 126 (L): H 8.606 8.606 8.952 -0.346 RESID 127 (K): N 125.850 125.850 118.252 7.598 RESID 127 (K): HA 4.203 4.203 4.813 -0.610 RESID 127 (K): C 175.564 175.564 175.008 0.556 RESID 127 (K): CA 57.252 57.252 55.641 1.611 RESID 127 (K): CB 33.406 33.406 35.385 -1.979 RESID 127 (K): H 8.647 8.647 8.152 0.495 N HA C CA CB H RESID 16 (G): -1.866 ----- -1.417 -0.002 ----- 0.558 RESID 17 (I): 2.955 0.035 -0.369 -0.461 1.093 0.050 RESID 18 (P): ----- ----- -0.120 -1.443 0.290 ----- RESID 19 (V): 8.490 0.013 0.320 1.075 2.158 0.814 RESID 20 (P): ----- -0.002 1.172 0.743 0.307 ----- RESID 21 (G): -0.427 ----- 0.168 0.088 ----- -0.201 RESID 22 (K): -1.254 -1.265 -0.241 0.357 -1.220 0.128 RESID 23 (V): -1.339 0.253 -2.266 -0.647 -0.895 0.192 RESID 24 (T): 2.494 0.245 -0.136 1.149 0.674 0.504 RESID 25 (L): 0.719 -0.044 0.092 -0.398 1.527 0.216 RESID 26 (Q): 4.148 -0.076 -0.298 0.415 -3.167 0.228 RESID 27 (K): -1.893 -0.036 0.485 -1.289 1.363 -0.032 RESID 28 (D): -0.146 -0.058 0.547 -1.053 -1.290 0.289 RESID 29 (A): -4.712 0.135 0.507 -0.152 -0.430 -0.356 RESID 30 (Q): 0.441 0.100 -0.207 0.202 -0.667 0.312 RESID 31 (N): -0.596 -0.057 1.151 -0.064 0.081 0.218 RESID 32 (L): 6.972 0.089 1.975 0.217 1.444 0.805 RESID 33 (I): 1.480 0.118 -0.414 1.243 -0.182 2.901 RESID 34 (G): 2.636 ----- 0.563 0.858 ----- 1.040 RESID 35 (I): -3.007 0.056 0.737 0.572 0.115 0.362 RESID 36 (S): -0.739 -0.926 1.869 -1.371 0.097 0.335 RESID 37 (I): -7.953 ----- -1.141 0.389 1.677 0.042 RESID 38 (G): -6.407 ----- ----- -0.515 ----- -0.328 RESID 39 (G): -1.293 ----- -0.074 ----- ----- -0.572 RESID 40 (G): 2.031 ----- 1.109 2.614 ----- 0.718 RESID 41 (A): -1.620 0.173 ----- -1.344 1.158 -0.086 RESID 43 (Y): ----- 0.336 ----- -2.377 0.795 ----- RESID 44 (C): 3.758 0.637 ----- -1.545 1.814 -0.211 RESID 45 (P): ----- 0.095 ----- 0.075 -0.108 ----- RESID 46 (C): 6.499 ----- -2.904 1.510 -1.113 0.095 RESID 47 (L): 5.092 1.150 -2.495 -4.222 4.256 0.089 RESID 48 (Y): 6.713 1.079 -0.944 -4.236 5.603 0.548 RESID 49 (I): -1.300 -0.402 0.926 1.605 -0.624 1.067 RESID 50 (V): ----- 0.052 -1.061 -1.418 -0.419 ----- RESID 51 (Q): 0.562 -0.422 -0.151 0.049 -0.221 -0.508 RESID 52 (V): 4.198 -0.717 2.148 1.789 -2.388 0.331 RESID 53 (F): 5.870 -0.435 -0.577 1.353 -1.305 0.143 RESID 54 (D): -0.888 -0.015 0.408 -1.808 -0.013 -0.110 RESID 55 (N): 1.002 -0.481 -1.292 2.067 -2.068 1.263 RESID 56 (T): -5.157 0.536 ----- 0.359 -0.412 -0.690 RESID 57 (P): ----- 0.226 2.245 0.464 1.685 ----- RESID 58 (A): -2.835 0.026 1.156 -0.001 0.728 1.120 RESID 59 (A): 2.686 -0.147 -0.094 0.567 0.998 0.079 RESID 60 (L): -0.889 -0.122 0.871 -0.902 0.118 0.114 RESID 61 (D): -0.313 -0.186 0.177 2.990 3.245 -0.236 RESID 62 (G): -4.951 ----- 0.124 0.909 ----- -0.569 RESID 63 (T): 6.259 0.043 0.979 3.568 1.117 0.505 RESID 64 (V): -1.604 -0.494 -0.953 0.432 2.607 0.576 RESID 65 (A): -1.370 0.097 -1.429 -0.406 3.078 1.323 RESID 66 (A): -0.879 -0.093 -0.160 -0.316 0.134 0.306 RESID 67 (G): -1.051 ----- -0.351 0.503 ----- 1.100 RESID 68 (D): 0.272 0.092 -0.116 3.345 -2.231 0.429 RESID 69 (E): -2.539 ----- 1.367 -0.337 2.727 0.326 RESID 70 (I): -0.727 0.224 -0.936 -0.656 2.537 0.616 RESID 71 (T): -6.645 0.444 2.691 -0.885 -0.946 0.657 RESID 72 (G): 3.480 ----- -0.424 1.580 ----- 0.278 RESID 73 (V): -2.504 ----- 0.206 1.496 2.326 -0.477 RESID 74 (N): -0.013 0.129 -0.268 0.022 -1.340 1.020 RESID 75 (G): 1.935 ----- -0.008 0.304 ----- 0.252 RESID 76 (R): -1.685 -0.196 -0.561 -0.021 0.166 -0.151 RESID 77 (S): -3.481 -0.160 1.180 0.049 -0.013 -0.481 RESID 78 (I): -1.652 0.017 -1.144 -1.736 -1.261 -0.270 RESID 79 (K): 0.597 -0.211 1.935 1.626 0.824 -0.047 RESID 80 (G): 0.824 ----- 0.222 0.152 ----- 0.623 RESID 81 (K): -1.587 -0.550 1.311 -0.794 -0.046 -0.132 RESID 82 (T): -3.772 0.012 1.248 -0.814 -1.232 0.925 RESID 83 (K): -7.100 -0.174 -1.207 0.504 -0.616 0.040 RESID 84 (V): -1.226 -0.058 0.957 0.010 0.493 -0.618 RESID 85 (E): 1.903 -0.128 1.073 -0.117 0.752 0.079 RESID 86 (V): 3.640 -0.281 -0.671 1.067 -0.294 0.012 RESID 87 (A): -0.198 -0.009 0.362 0.488 0.477 0.683 RESID 88 (K): -1.941 0.046 ----- 0.147 -0.292 0.359 RESID 89 (M): -0.312 -0.025 -0.099 -0.262 1.209 -0.469 RESID 90 (I): -2.178 -0.039 0.917 0.628 1.096 0.249 RESID 91 (Q): 2.063 -0.065 -0.930 0.547 0.201 0.550 RESID 92 (E): -6.513 -0.077 -0.539 -1.000 -0.135 -0.416 RESID 93 (V): 2.717 -0.142 0.974 1.531 2.654 -0.439 RESID 94 (K): 0.222 ----- 0.188 -1.833 -0.099 0.607 RESID 95 (G): -1.396 ----- -0.324 1.354 ----- -0.194 RESID 96 (E): 1.585 -0.007 0.308 1.385 -2.213 0.784 RESID 97 (V): 2.633 0.326 -0.787 -1.691 -0.555 1.044 RESID 98 (T): 1.612 -1.130 0.424 0.216 -1.310 1.017 RESID 99 (I): 5.614 -0.306 0.643 -0.726 -1.484 0.315 RESID 100 (H): 1.517 -0.328 0.586 0.971 ----- -0.325 RESID 101 (Y): -1.468 0.269 0.396 0.817 1.087 -0.335 RESID 102 (N): -0.474 0.046 1.509 0.198 -1.727 1.026 RESID 103 (K): 3.080 ----- 1.815 -0.555 ----- 0.522 RESID 104 (L): 2.751 -0.087 ----- 1.833 -0.380 0.572 RESID 105 (Q): ----- 0.027 -0.611 -0.594 -0.249 ----- RESID 106 (A): 3.228 0.278 0.312 -1.253 1.608 0.601 RESID 107 (D): 2.953 -0.528 -0.252 3.853 -1.045 0.172 RESID 108 (P): ----- 0.224 0.635 -1.067 0.356 ----- RESID 109 (K): 2.923 0.114 -0.982 -0.894 0.199 0.010 RESID 110 (Q): 0.810 -0.132 -0.065 0.499 0.092 -0.058 RESID 111 (L): -2.543 -0.321 -0.483 -1.017 -0.256 -0.561 RESID 112 (E): -0.271 -0.148 -0.919 -0.058 0.730 -0.241 RESID 113 (V): -2.903 -0.142 -0.170 -0.819 0.187 0.108 RESID 114 (L): 1.990 -0.129 1.091 0.773 0.069 -0.183 RESID 115 (F): -1.871 -0.021 0.456 -2.481 -1.699 0.104 RESID 116 (Q): 2.264 0.131 1.120 -1.202 2.452 0.296 RESID 117 (G): -4.935 ----- ----- -0.527 ----- -0.294 RESID 118 (P): ----- 0.004 0.015 0.242 -0.417 ----- RESID 119 (Q): 5.302 ----- 5.579 2.414 ----- -0.570 RESID 123 (R): ----- ----- -0.681 -1.777 ----- ----- RESID 124 (H): 1.238 0.047 1.801 -0.444 1.537 -0.941 RESID 125 (W): ----- ----- 1.558 ----- ----- ----- RESID 126 (L): 5.218 0.102 ----- 0.519 -0.391 -0.346 RESID 127 (K): 7.598 -0.610 0.556 1.611 -1.979 0.495 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 97 Average Difference: -0.315 +/- 3.396 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 109 Average Difference: 0.016 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 99 Average Difference: -0.224 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 107 Average Difference: -0.087 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 91 Average Difference: -0.260 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 97 Average Difference: -0.224 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.940 0.285 RESID 15 (P): CA 63.508 63.508 62.280 1.228 RESID 15 (P): CB 32.090 32.090 30.212 1.878 RESID 16 (G): N 108.829 108.829 108.779 0.050 RESID 16 (G): C 173.398 173.398 173.309 0.089 RESID 16 (G): CA 45.128 45.128 44.611 0.516 RESID 16 (G): H 8.489 8.489 7.802 0.687 RESID 17 (I): N 121.763 121.763 118.788 2.975 RESID 17 (I): HA 4.554 4.554 4.688 -0.134 RESID 17 (I): C 174.332 174.332 174.983 -0.651 RESID 17 (I): CA 58.245 58.245 57.992 0.253 RESID 17 (I): CB 38.762 38.762 38.574 0.188 RESID 17 (I): H 8.014 8.014 8.106 -0.092 RESID 18 (P): C 176.437 176.437 176.795 -0.358 RESID 18 (P): CA 62.667 62.667 63.995 -1.328 RESID 18 (P): CB 32.469 32.469 32.316 0.154 RESID 19 (V): N 123.849 123.849 114.039 9.810 RESID 19 (V): HA 4.550 4.550 4.604 -0.054 RESID 19 (V): C 174.453 174.453 173.693 0.760 RESID 19 (V): CA 59.846 59.846 58.214 1.632 RESID 19 (V): CB 33.510 33.510 32.244 1.266 RESID 19 (V): H 8.754 8.754 7.749 1.005 RESID 20 (P): HA 5.338 5.338 5.636 -0.298 RESID 20 (P): C 177.585 177.585 176.446 1.139 RESID 20 (P): CA 62.406 62.406 61.280 1.126 RESID 20 (P): CB 32.891 32.891 33.254 -0.363 RESID 21 (G): N 108.426 108.426 109.035 -0.609 RESID 21 (G): C 171.443 171.443 171.090 0.353 RESID 21 (G): CA 44.581 44.581 45.205 -0.624 RESID 21 (G): H 8.258 8.258 8.385 -0.127 RESID 22 (K): N 117.372 117.372 117.830 -0.458 RESID 22 (K): HA 4.039 4.039 5.078 -1.039 RESID 22 (K): C 174.463 174.463 174.765 -0.302 RESID 22 (K): CA 55.263 55.263 54.247 1.016 RESID 22 (K): CB 35.227 35.227 36.962 -1.736 RESID 22 (K): H 8.175 8.175 8.093 0.082 RESID 23 (V): N 120.387 120.387 120.063 0.324 RESID 23 (V): HA 4.708 4.708 4.568 0.140 RESID 23 (V): C 171.873 171.873 173.429 -1.556 RESID 23 (V): CA 59.866 59.866 60.885 -1.019 RESID 23 (V): CB 35.269 35.269 35.684 -0.414 RESID 23 (V): H 8.862 8.862 8.641 0.221 RESID 24 (T): N 125.797 125.797 122.816 2.981 RESID 24 (T): HA 5.121 5.121 4.975 0.146 RESID 24 (T): C 173.407 173.407 173.389 0.018 RESID 24 (T): CA 62.115 62.115 60.091 2.024 RESID 24 (T): CB 69.606 69.606 69.207 0.399 RESID 24 (T): H 8.859 8.859 8.342 0.517 RESID 25 (L): N 127.960 127.960 127.503 0.457 RESID 25 (L): HA 4.809 4.809 4.885 -0.076 RESID 25 (L): C 175.029 175.029 175.360 -0.331 RESID 25 (L): CA 52.623 52.623 52.541 0.082 RESID 25 (L): CB 46.242 46.242 45.723 0.519 RESID 25 (L): H 9.258 9.258 8.218 1.040 RESID 26 (Q): N 120.858 120.858 118.100 2.758 RESID 26 (Q): HA 4.482 4.482 4.580 -0.098 RESID 26 (Q): C 174.515 174.515 175.088 -0.573 RESID 26 (Q): CA 54.576 54.576 54.233 0.343 RESID 26 (Q): CB 29.516 29.516 31.796 -2.280 RESID 26 (Q): H 8.530 8.530 8.350 0.180 RESID 27 (K): N 119.583 119.583 123.680 -4.097 RESID 27 (K): HA 4.180 4.180 4.305 -0.125 RESID 27 (K): C 177.468 177.468 177.072 0.396 RESID 27 (K): CA 55.956 55.956 56.858 -0.902 RESID 27 (K): CB 34.099 34.099 32.344 1.755 RESID 27 (K): H 8.099 8.099 8.077 0.022 RESID 28 (D): N 121.439 121.439 122.348 -0.909 RESID 28 (D): HA 4.590 4.590 4.672 -0.082 RESID 28 (D): C 178.392 178.392 177.745 0.647 RESID 28 (D): CA 52.426 52.426 53.342 -0.916 RESID 28 (D): CB 41.377 41.377 41.547 -0.170 RESID 28 (D): H 8.888 8.888 8.501 0.387 RESID 29 (A): N 119.578 119.578 120.473 -0.895 RESID 29 (A): HA 4.188 4.188 4.150 0.038 RESID 29 (A): C 178.763 178.763 178.385 0.378 RESID 29 (A): CA 54.434 54.434 54.489 -0.055 RESID 29 (A): CB 18.293 18.293 18.694 -0.401 RESID 29 (A): H 8.392 8.392 8.474 -0.082 RESID 30 (Q): N 117.564 117.564 116.550 1.014 RESID 30 (Q): HA 4.399 4.399 4.299 0.100 RESID 30 (Q): C 175.168 175.168 175.676 -0.508 RESID 30 (Q): CA 55.339 55.339 55.208 0.131 RESID 30 (Q): CB 28.589 28.589 28.918 -0.329 RESID 30 (Q): H 8.353 8.353 8.500 -0.147 RESID 31 (N): N 115.365 115.365 116.297 -0.932 RESID 31 (N): HA 4.315 4.315 4.414 -0.099 RESID 31 (N): C 174.043 174.043 173.757 0.286 RESID 31 (N): CA 54.303 54.303 54.452 -0.149 RESID 31 (N): CB 37.610 37.610 37.915 -0.305 RESID 31 (N): H 8.521 8.521 7.933 0.588 RESID 32 (L): N 118.660 118.660 113.256 5.404 RESID 32 (L): HA 4.900 4.900 4.930 -0.030 RESID 32 (L): C 178.117 178.117 176.409 1.708 RESID 32 (L): CA 53.957 53.957 53.243 0.714 RESID 32 (L): CB 44.774 44.774 43.408 1.366 RESID 32 (L): H 8.155 8.155 8.402 -0.247 RESID 33 (I): N 116.785 116.785 115.733 1.052 RESID 33 (I): HA 4.674 4.674 4.426 0.248 RESID 33 (I): C 176.185 176.185 176.470 -0.285 RESID 33 (I): CA 62.602 62.602 61.217 1.385 RESID 33 (I): CB 39.016 39.016 39.377 -0.361 RESID 33 (I): H 11.488 11.488 8.329 3.159 RESID 34 (G): N 111.234 111.234 108.822 2.412 RESID 34 (G): C 173.993 173.993 173.200 0.793 RESID 34 (G): CA 45.980 45.980 45.128 0.852 RESID 34 (G): H 9.854 9.854 8.568 1.286 RESID 35 (I): N 111.117 111.117 113.927 -2.810 RESID 35 (I): HA 5.535 5.535 5.157 0.378 RESID 35 (I): C 175.033 175.033 174.149 0.884 RESID 35 (I): CA 58.415 58.415 57.745 0.670 RESID 35 (I): CB 41.577 41.577 41.328 0.249 RESID 35 (I): H 7.835 7.835 7.247 0.588 RESID 36 (S): N 114.908 114.908 115.948 -1.040 RESID 36 (S): HA 4.232 4.232 4.634 -0.402 RESID 36 (S): C 174.735 174.735 172.652 2.083 RESID 36 (S): CA 56.121 56.121 56.844 -0.723 RESID 36 (S): CB 66.097 66.097 65.524 0.573 RESID 36 (S): H 8.623 8.623 8.550 0.073 RESID 37 (I): N 117.739 117.739 124.683 -6.944 RESID 37 (I): C 174.340 174.340 175.918 -1.578 RESID 37 (I): CA 59.123 59.123 58.736 0.387 RESID 37 (I): CB 41.637 41.637 39.442 2.195 RESID 37 (I): H 9.130 9.130 8.145 0.985 RESID 38 (G): N 108.069 108.069 111.423 -3.354 RESID 38 (G): CA 44.112 44.112 44.090 0.022 RESID 38 (G): H 8.841 8.841 8.310 0.531 RESID 39 (G): N 109.016 109.016 108.382 0.634 RESID 39 (G): C 173.956 173.956 175.029 -1.073 RESID 39 (G): H 8.187 8.187 8.509 -0.322 RESID 40 (G): N 111.783 111.783 108.984 2.799 RESID 40 (G): C 174.255 174.255 172.897 1.358 RESID 40 (G): CA 47.098 47.098 45.053 2.045 RESID 40 (G): H 8.275 8.275 8.188 0.087 RESID 41 (A): N 123.128 123.128 123.476 -0.348 RESID 41 (A): HA 4.559 4.559 4.458 0.101 RESID 41 (A): CA 51.073 51.073 51.753 -0.680 RESID 41 (A): CB 21.926 21.926 20.360 1.566 RESID 41 (A): H 8.012 8.012 7.622 0.390 RESID 43 (Y): HA 4.549 4.549 4.173 0.376 RESID 43 (Y): CA 57.147 57.147 59.137 -1.990 RESID 43 (Y): CB 37.495 37.495 37.575 -0.080 RESID 44 (C): N 119.332 119.332 119.227 0.105 RESID 44 (C): HA 4.859 4.859 4.828 0.031 RESID 44 (C): CA 57.406 57.406 57.064 0.342 RESID 44 (C): CB 27.673 27.673 29.052 -1.379 RESID 44 (C): H 7.504 7.504 7.681 -0.177 RESID 45 (P): HA 4.413 4.413 4.587 -0.174 RESID 45 (P): CA 64.885 64.885 63.062 1.823 RESID 45 (P): CB 32.318 32.318 30.702 1.616 RESID 46 (C): N 117.327 117.327 114.801 2.526 RESID 46 (C): C 172.064 172.064 175.227 -3.163 RESID 46 (C): CA 60.066 60.066 58.826 1.240 RESID 46 (C): CB 28.715 28.715 29.913 -1.198 RESID 46 (C): H 7.973 7.973 7.411 0.562 RESID 47 (L): N 124.270 124.270 117.342 6.928 RESID 47 (L): HA 4.928 4.928 3.875 1.053 RESID 47 (L): C 175.076 175.076 177.920 -2.844 RESID 47 (L): CA 53.278 53.278 56.992 -3.714 RESID 47 (L): CB 44.321 44.321 40.522 3.799 RESID 47 (L): H 8.629 8.629 8.491 0.138 RESID 48 (Y): N 119.326 119.326 113.599 5.727 RESID 48 (Y): HA 5.255 5.255 4.221 1.034 RESID 48 (Y): C 175.766 175.766 177.148 -1.382 RESID 48 (Y): CA 56.696 56.696 61.129 -4.433 RESID 48 (Y): CB 42.590 42.590 37.487 5.103 RESID 48 (Y): H 8.761 8.761 7.848 0.913 RESID 49 (I): N 120.259 120.259 122.692 -2.433 RESID 49 (I): HA 4.215 4.215 4.474 -0.259 RESID 49 (I): C 177.429 177.429 176.661 0.768 RESID 49 (I): CA 62.456 62.456 60.737 1.718 RESID 49 (I): CB 37.352 37.352 37.148 0.204 RESID 49 (I): H 8.959 8.959 7.870 1.089 RESID 50 (V): HA 3.937 3.937 4.338 -0.401 RESID 50 (V): C 174.408 174.408 175.287 -0.879 RESID 50 (V): CA 62.259 62.259 62.108 0.151 RESID 50 (V): CB 31.584 31.584 32.764 -1.180 RESID 51 (Q): N 116.821 116.821 118.088 -1.267 RESID 51 (Q): HA 4.103 4.103 4.613 -0.510 RESID 51 (Q): C 172.856 172.856 172.888 -0.032 RESID 51 (Q): CA 55.127 55.127 55.643 -0.516 RESID 51 (Q): CB 32.376 32.376 32.892 -0.515 RESID 51 (Q): H 6.967 6.967 7.484 -0.517 RESID 52 (V): N 123.482 123.482 121.981 1.501 RESID 52 (V): HA 4.277 4.277 4.606 -0.329 RESID 52 (V): C 176.198 176.198 173.970 2.228 RESID 52 (V): CA 61.574 61.574 59.471 2.103 RESID 52 (V): CB 32.875 32.875 34.310 -1.435 RESID 52 (V): H 8.447 8.447 8.208 0.239 RESID 53 (F): N 128.296 128.296 123.684 4.612 RESID 53 (F): HA 4.400 4.400 4.736 -0.336 RESID 53 (F): C 175.299 175.299 175.056 0.243 RESID 53 (F): CA 58.494 58.494 57.914 0.580 RESID 53 (F): CB 39.561 39.561 39.598 -0.037 RESID 53 (F): H 8.707 8.707 8.118 0.589 RESID 54 (D): N 122.696 122.696 115.889 6.807 RESID 54 (D): HA 4.272 4.272 4.680 -0.408 RESID 54 (D): C 176.837 176.837 175.924 0.913 RESID 54 (D): CA 55.291 55.291 55.018 0.273 RESID 54 (D): CB 41.093 41.093 42.575 -1.482 RESID 54 (D): H 8.901 8.901 8.401 0.500 RESID 55 (N): N 113.923 113.923 117.276 -3.353 RESID 55 (N): HA 4.258 4.258 4.847 -0.589 RESID 55 (N): C 173.714 173.714 174.517 -0.803 RESID 55 (N): CA 54.958 54.958 53.657 1.301 RESID 55 (N): CB 37.150 37.150 39.432 -2.282 RESID 55 (N): H 9.319 9.319 8.303 1.016 RESID 56 (T): N 108.020 108.020 111.505 -3.485 RESID 56 (T): HA 5.377 5.377 4.729 0.648 RESID 56 (T): CA 59.712 59.712 59.160 0.552 RESID 56 (T): CB 69.529 69.529 69.944 -0.415 RESID 56 (T): H 7.149 7.149 7.512 -0.363 RESID 57 (P): HA 4.304 4.304 4.094 0.210 RESID 57 (P): C 180.141 180.141 178.149 1.992 RESID 57 (P): CA 66.090 66.090 65.697 0.393 RESID 57 (P): CB 33.194 33.194 31.470 1.724 RESID 58 (A): N 116.854 116.854 119.923 -3.069 RESID 58 (A): HA 4.035 4.035 4.022 0.013 RESID 58 (A): C 180.647 180.647 179.513 1.134 RESID 58 (A): CA 55.195 55.195 55.239 -0.044 RESID 58 (A): CB 18.880 18.880 18.127 0.753 RESID 58 (A): H 8.938 8.938 7.931 1.007 RESID 59 (A): N 123.250 123.250 121.014 2.236 RESID 59 (A): HA 4.030 4.030 4.046 -0.016 RESID 59 (A): C 179.852 179.852 179.516 0.336 RESID 59 (A): CA 54.939 54.939 54.504 0.435 RESID 59 (A): CB 19.688 19.688 18.605 1.083 RESID 59 (A): H 7.658 7.658 7.444 0.214 RESID 60 (L): N 118.654 118.654 119.666 -1.012 RESID 60 (L): HA 4.026 4.026 4.129 -0.103 RESID 60 (L): C 179.238 179.238 178.594 0.644 RESID 60 (L): CA 57.261 57.261 58.112 -0.851 RESID 60 (L): CB 41.445 41.445 40.930 0.515 RESID 60 (L): H 8.636 8.636 8.375 0.261 RESID 61 (D): N 117.382 117.382 116.908 0.474 RESID 61 (D): HA 4.421 4.421 4.654 -0.233 RESID 61 (D): C 177.668 177.668 178.140 -0.472 RESID 61 (D): CA 57.087 57.087 54.900 2.187 RESID 61 (D): CB 44.478 44.478 41.899 2.579 RESID 61 (D): H 7.665 7.665 7.905 -0.240 RESID 62 (G): N 103.228 103.228 107.217 -3.989 RESID 62 (G): C 174.776 174.776 175.221 -0.445 RESID 62 (G): CA 46.533 46.533 45.788 0.745 RESID 62 (G): H 7.216 7.216 8.251 -1.035 RESID 63 (T): N 117.230 117.230 114.226 3.004 RESID 63 (T): HA 3.907 3.907 3.870 0.037 RESID 63 (T): C 175.961 175.961 174.006 1.955 RESID 63 (T): CA 66.478 66.478 62.637 3.841 RESID 63 (T): CB 68.268 68.268 67.632 0.636 RESID 63 (T): H 8.319 8.319 7.752 0.567 RESID 64 (V): N 113.826 113.826 114.828 -1.002 RESID 64 (V): HA 3.950 3.950 4.239 -0.289 RESID 64 (V): C 173.883 173.883 174.280 -0.397 RESID 64 (V): CA 60.708 60.708 60.041 0.667 RESID 64 (V): CB 33.079 33.079 30.396 2.683 RESID 64 (V): H 8.147 8.147 7.339 0.808 RESID 65 (A): N 123.521 123.521 123.938 -0.417 RESID 65 (A): HA 4.414 4.414 4.429 -0.015 RESID 65 (A): C 175.247 175.247 176.766 -1.519 RESID 65 (A): CA 50.440 50.440 50.824 -0.384 RESID 65 (A): CB 23.266 23.266 20.578 2.688 RESID 65 (A): H 8.633 8.633 7.156 1.477 RESID 66 (A): N 120.818 120.818 122.493 -1.675 RESID 66 (A): HA 3.720 3.720 3.911 -0.191 RESID 66 (A): C 178.411 178.411 178.245 0.166 RESID 66 (A): CA 53.016 53.016 53.309 -0.293 RESID 66 (A): CB 17.840 17.840 18.392 -0.552 RESID 66 (A): H 8.451 8.451 8.206 0.245 RESID 67 (G): N 112.260 112.260 112.017 0.243 RESID 67 (G): C 173.296 173.296 173.396 -0.100 RESID 67 (G): CA 45.025 45.025 44.837 0.189 RESID 67 (G): H 9.600 9.600 8.805 0.795 RESID 68 (D): N 121.293 121.293 120.012 1.281 RESID 68 (D): HA 4.861 4.861 4.825 0.036 RESID 68 (D): C 174.937 174.937 173.937 1.000 RESID 68 (D): CA 55.641 55.641 53.551 2.090 RESID 68 (D): CB 40.696 40.696 43.925 -3.228 RESID 68 (D): H 8.043 8.043 7.532 0.511 RESID 69 (E): N 122.814 122.814 122.025 0.789 RESID 69 (E): C 177.202 177.202 175.802 1.400 RESID 69 (E): CA 54.472 54.472 54.816 -0.344 RESID 69 (E): CB 32.800 32.800 31.025 1.775 RESID 69 (E): H 8.455 8.455 8.075 0.380 RESID 70 (I): N 125.862 125.862 129.261 -3.399 RESID 70 (I): HA 4.526 4.526 4.364 0.162 RESID 70 (I): C 175.035 175.035 175.853 -0.818 RESID 70 (I): CA 60.918 60.918 60.263 0.655 RESID 70 (I): CB 39.236 39.236 35.374 3.862 RESID 70 (I): H 8.619 8.619 8.150 0.469 RESID 71 (T): N 115.507 115.507 120.151 -4.644 RESID 71 (T): HA 4.513 4.513 4.284 0.229 RESID 71 (T): C 176.425 176.425 174.225 2.200 RESID 71 (T): CA 61.158 61.158 62.374 -1.216 RESID 71 (T): CB 69.604 69.604 70.540 -0.936 RESID 71 (T): H 9.242 9.242 8.538 0.704 RESID 72 (G): N 111.789 111.789 109.603 2.186 RESID 72 (G): C 170.981 170.981 171.639 -0.658 RESID 72 (G): CA 46.554 46.554 44.870 1.685 RESID 72 (G): H 7.883 7.883 7.813 0.070 RESID 73 (V): N 119.277 119.277 123.207 -3.930 RESID 73 (V): C 175.951 175.951 175.497 0.454 RESID 73 (V): CA 60.982 60.982 60.198 0.784 RESID 73 (V): CB 36.197 36.197 34.278 1.919 RESID 73 (V): H 8.424 8.424 8.957 -0.533 RESID 74 (N): N 127.731 127.731 127.389 0.342 RESID 74 (N): HA 4.520 4.520 4.472 0.048 RESID 74 (N): C 174.878 174.878 175.072 -0.194 RESID 74 (N): CA 54.418 54.418 54.372 0.046 RESID 74 (N): CB 36.655 36.655 37.800 -1.145 RESID 74 (N): H 10.384 10.384 8.857 1.527 RESID 75 (G): N 104.633 104.633 102.638 1.995 RESID 75 (G): C 173.610 173.610 173.421 0.189 RESID 75 (G): CA 45.261 45.261 44.973 0.288 RESID 75 (G): H 8.926 8.926 8.126 0.800 RESID 76 (R): N 120.451 120.451 121.820 -1.369 RESID 76 (R): HA 4.501 4.501 4.618 -0.117 RESID 76 (R): C 175.085 175.085 175.777 -0.692 RESID 76 (R): CA 54.252 54.252 54.283 -0.031 RESID 76 (R): CB 31.482 31.482 31.444 0.038 RESID 76 (R): H 7.753 7.753 7.948 -0.195 RESID 77 (S): N 116.586 116.586 120.568 -3.982 RESID 77 (S): HA 4.483 4.483 4.558 -0.075 RESID 77 (S): C 176.953 176.953 176.376 0.577 RESID 77 (S): CA 58.292 58.292 60.090 -1.798 RESID 77 (S): CB 63.643 63.643 63.520 0.123 RESID 77 (S): H 8.555 8.555 8.931 -0.376 RESID 78 (I): N 116.618 116.618 123.123 -6.505 RESID 78 (I): HA 4.420 4.420 4.066 0.354 RESID 78 (I): C 175.072 175.072 176.890 -1.818 RESID 78 (I): CA 59.122 59.122 62.212 -3.091 RESID 78 (I): CB 36.758 36.758 36.970 -0.212 RESID 78 (I): H 7.599 7.599 8.603 -1.004 RESID 79 (K): N 123.287 123.287 121.846 1.441 RESID 79 (K): HA 4.049 4.049 4.181 -0.132 RESID 79 (K): C 178.333 178.333 177.783 0.550 RESID 79 (K): CA 58.321 58.321 58.099 0.222 RESID 79 (K): CB 31.635 31.635 32.043 -0.408 RESID 79 (K): H 7.898 7.898 8.266 -0.368 RESID 80 (G): N 114.933 114.933 106.895 8.038 RESID 80 (G): C 174.385 174.385 174.913 -0.528 RESID 80 (G): CA 45.518 45.518 45.429 0.089 RESID 80 (G): H 8.999 8.999 7.755 1.244 RESID 81 (K): N 119.403 119.403 119.917 -0.514 RESID 81 (K): HA 4.043 4.043 4.580 -0.537 RESID 81 (K): C 177.064 177.064 175.473 1.591 RESID 81 (K): CA 54.722 54.722 55.456 -0.734 RESID 81 (K): CB 33.560 33.560 33.999 -0.439 RESID 81 (K): H 7.845 7.845 7.906 -0.061 RESID 82 (T): N 112.066 112.066 112.907 -0.841 RESID 82 (T): HA 4.666 4.666 4.564 0.102 RESID 82 (T): C 175.955 175.955 174.922 1.033 RESID 82 (T): CA 60.438 60.438 60.903 -0.465 RESID 82 (T): CB 71.629 71.629 71.826 -0.197 RESID 82 (T): H 9.153 9.153 7.944 1.209 RESID 83 (K): N 118.730 118.730 124.988 -6.258 RESID 83 (K): HA 3.870 3.870 4.023 -0.153 RESID 83 (K): C 177.464 177.464 178.763 -1.299 RESID 83 (K): CA 60.357 60.357 60.068 0.289 RESID 83 (K): CB 31.350 31.350 31.903 -0.553 RESID 83 (K): H 8.969 8.969 8.851 0.118 RESID 84 (V): N 117.444 117.444 118.367 -0.923 RESID 84 (V): HA 3.633 3.633 3.616 0.017 RESID 84 (V): C 178.315 178.315 177.353 0.962 RESID 84 (V): CA 66.079 66.079 65.946 0.133 RESID 84 (V): CB 32.091 32.091 31.519 0.572 RESID 84 (V): H 7.631 7.631 8.223 -0.592 RESID 85 (E): N 120.890 120.890 119.521 1.369 RESID 85 (E): HA 3.964 3.964 3.982 -0.018 RESID 85 (E): C 179.971 179.971 178.837 1.134 RESID 85 (E): CA 59.316 59.316 59.331 -0.015 RESID 85 (E): CB 30.355 30.355 29.758 0.597 RESID 85 (E): H 7.617 7.617 7.371 0.246 RESID 86 (V): N 121.246 121.246 118.132 3.114 RESID 86 (V): HA 3.630 3.630 3.627 0.003 RESID 86 (V): C 177.217 177.217 177.684 -0.467 RESID 86 (V): CA 66.678 66.678 66.566 0.112 RESID 86 (V): CB 31.307 31.307 31.383 -0.076 RESID 86 (V): H 8.368 8.368 8.588 -0.220 RESID 87 (A): N 122.148 122.148 121.814 0.334 RESID 87 (A): HA 3.947 3.947 3.917 0.030 RESID 87 (A): C 179.545 179.545 179.152 0.393 RESID 87 (A): CA 55.851 55.851 55.324 0.527 RESID 87 (A): CB 18.491 18.491 17.938 0.553 RESID 87 (A): H 8.577 8.577 7.956 0.621 RESID 88 (K): N 117.733 117.733 119.579 -1.846 RESID 88 (K): HA 4.051 4.051 3.964 0.087 RESID 88 (K): CA 59.393 59.393 59.472 -0.079 RESID 88 (K): CB 32.058 32.058 32.383 -0.325 RESID 88 (K): H 7.854 7.854 7.348 0.506 RESID 89 (M): N 117.676 117.676 117.779 -0.103 RESID 89 (M): HA 4.048 4.048 4.103 -0.055 RESID 89 (M): C 178.791 178.791 179.114 -0.323 RESID 89 (M): CA 59.128 59.128 57.793 1.335 RESID 89 (M): CB 33.801 33.801 31.500 2.301 RESID 89 (M): H 7.759 7.759 8.432 -0.673 RESID 90 (I): N 117.305 117.305 119.152 -1.847 RESID 90 (I): HA 3.590 3.590 3.599 -0.009 RESID 90 (I): C 178.658 178.658 178.032 0.626 RESID 90 (I): CA 65.482 65.482 65.491 -0.009 RESID 90 (I): CB 38.845 38.845 37.625 1.220 RESID 90 (I): H 7.972 7.972 8.407 -0.435 RESID 91 (Q): N 120.935 120.935 118.063 2.872 RESID 91 (Q): HA 3.998 3.998 4.264 -0.266 RESID 91 (Q): C 178.274 178.274 177.634 0.640 RESID 91 (Q): CA 59.151 59.151 57.599 1.552 RESID 91 (Q): CB 28.934 28.934 28.971 -0.037 RESID 91 (Q): H 8.826 8.826 8.044 0.782 RESID 92 (E): N 115.213 115.213 120.812 -5.599 RESID 92 (E): HA 4.061 4.061 4.098 -0.037 RESID 92 (E): C 176.824 176.824 178.431 -1.607 RESID 92 (E): CA 58.006 58.006 58.812 -0.806 RESID 92 (E): CB 29.890 29.890 29.877 0.013 RESID 92 (E): H 8.020 8.020 8.204 -0.184 RESID 93 (V): N 119.047 119.047 114.812 4.235 RESID 93 (V): HA 3.930 3.930 3.793 0.137 RESID 93 (V): C 176.016 176.016 175.899 0.117 RESID 93 (V): CA 63.153 63.153 63.723 -0.570 RESID 93 (V): CB 32.154 32.154 32.097 0.057 RESID 93 (V): H 7.073 7.073 7.587 -0.514 RESID 94 (K): N 128.366 128.366 119.240 9.126 RESID 94 (K): C 177.460 177.460 176.709 0.751 RESID 94 (K): CA 55.753 55.753 57.068 -1.315 RESID 94 (K): CB 32.332 32.332 32.228 0.104 RESID 94 (K): H 8.762 8.762 7.435 1.327 RESID 95 (G): N 112.528 112.528 113.122 -0.594 RESID 95 (G): C 173.468 173.468 172.783 0.685 RESID 95 (G): CA 46.243 46.243 45.145 1.098 RESID 95 (G): H 8.673 8.673 8.933 -0.260 RESID 96 (E): N 121.485 121.485 119.366 2.119 RESID 96 (E): HA 4.749 4.749 4.890 -0.141 RESID 96 (E): C 174.583 174.583 174.117 0.466 RESID 96 (E): CA 55.821 55.821 54.820 1.001 RESID 96 (E): CB 31.410 31.410 33.653 -2.243 RESID 96 (E): H 8.297 8.297 7.324 0.973 RESID 97 (V): N 120.501 120.501 111.693 8.808 RESID 97 (V): HA 4.665 4.665 4.725 -0.060 RESID 97 (V): C 173.047 173.047 173.538 -0.491 RESID 97 (V): CA 60.114 60.114 59.990 0.124 RESID 97 (V): CB 35.184 35.184 35.330 -0.146 RESID 97 (V): H 9.096 9.096 8.623 0.473 RESID 98 (T): N 125.019 125.019 119.545 5.474 RESID 98 (T): HA 4.076 4.076 4.959 -0.883 RESID 98 (T): C 173.807 173.807 173.509 0.298 RESID 98 (T): CA 61.735 61.735 61.929 -0.194 RESID 98 (T): CB 69.531 69.531 69.257 0.274 RESID 98 (T): H 9.352 9.352 8.391 0.961 RESID 99 (I): N 128.383 128.383 123.835 4.548 RESID 99 (I): HA 4.661 4.661 4.809 -0.148 RESID 99 (I): C 174.614 174.614 174.592 0.022 RESID 99 (I): CA 58.258 58.258 59.212 -0.954 RESID 99 (I): CB 38.528 38.528 38.041 0.487 RESID 99 (I): H 9.329 9.329 8.637 0.692 RESID 100 (H): N 128.279 128.279 128.065 0.214 RESID 100 (H): HA 4.948 4.948 4.977 -0.029 RESID 100 (H): C 174.787 174.787 174.426 0.361 RESID 100 (H): CA 54.620 54.620 54.034 0.586 RESID 100 (H): H 8.647 8.647 8.546 0.101 RESID 101 (Y): N 121.320 121.320 123.349 -2.029 RESID 101 (Y): HA 5.947 5.947 5.451 0.496 RESID 101 (Y): C 173.769 173.769 173.322 0.447 RESID 101 (Y): CA 55.669 55.669 54.457 1.212 RESID 101 (Y): CB 42.195 42.195 40.946 1.249 RESID 101 (Y): H 8.414 8.414 8.734 -0.320 RESID 102 (N): N 116.679 116.679 119.543 -2.864 RESID 102 (N): HA 5.335 5.335 5.432 -0.097 RESID 102 (N): C 175.406 175.406 174.446 0.960 RESID 102 (N): CA 51.961 51.961 52.299 -0.338 RESID 102 (N): CB 41.800 41.800 40.778 1.022 RESID 102 (N): H 9.282 9.282 8.713 0.569 RESID 103 (K): N 124.129 124.129 124.427 -0.298 RESID 103 (K): C 176.678 176.678 175.761 0.917 RESID 103 (K): CA 55.006 55.006 56.026 -1.020 RESID 103 (K): H 8.949 8.949 8.583 0.366 RESID 104 (L): N 127.043 127.043 119.497 7.546 RESID 104 (L): HA 4.425 4.425 4.592 -0.167 RESID 104 (L): CA 55.060 55.060 55.785 -0.725 RESID 104 (L): CB 42.559 42.559 42.694 -0.135 RESID 104 (L): H 9.150 9.150 8.203 0.947 RESID 105 (Q): HA 4.315 4.315 4.118 0.197 RESID 105 (Q): C 175.070 175.070 174.912 0.158 RESID 105 (Q): CA 55.490 55.490 56.692 -1.202 RESID 105 (Q): CB 28.909 28.909 26.972 1.937 RESID 106 (A): N 125.133 125.133 118.738 6.395 RESID 106 (A): HA 4.366 4.366 4.016 0.350 RESID 106 (A): C 176.392 176.392 175.155 1.237 RESID 106 (A): CA 51.723 51.723 52.584 -0.862 RESID 106 (A): CB 20.185 20.185 19.049 1.136 RESID 106 (A): H 8.226 8.226 8.002 0.224 RESID 107 (D): N 122.013 122.013 120.145 1.868 RESID 107 (D): HA 4.413 4.413 4.914 -0.501 RESID 107 (D): C 175.019 175.019 175.527 -0.508 RESID 107 (D): CA 55.642 55.642 51.119 4.523 RESID 107 (D): CB 41.266 41.266 42.365 -1.099 RESID 107 (D): H 8.429 8.429 8.292 0.137 RESID 108 (P): HA 4.207 4.207 3.984 0.223 RESID 108 (P): C 178.840 178.840 178.185 0.655 RESID 108 (P): CA 65.396 65.396 65.792 -0.396 RESID 108 (P): CB 32.181 32.181 32.020 0.161 RESID 109 (K): N 117.942 117.942 115.316 2.626 RESID 109 (K): HA 4.143 4.143 4.022 0.121 RESID 109 (K): C 178.099 178.099 179.402 -1.303 RESID 109 (K): CA 58.167 58.167 59.062 -0.895 RESID 109 (K): CB 31.649 31.649 31.451 0.198 RESID 109 (K): H 8.335 8.335 7.749 0.586 RESID 110 (Q): N 119.159 119.159 118.371 0.788 RESID 110 (Q): HA 4.130 4.130 4.297 -0.167 RESID 110 (Q): C 178.298 178.298 178.373 -0.075 RESID 110 (Q): CA 57.660 57.660 57.256 0.404 RESID 110 (Q): CB 28.720 28.720 28.637 0.083 RESID 110 (Q): H 7.985 7.985 8.254 -0.269 RESID 111 (L): N 120.490 120.490 122.407 -1.917 RESID 111 (L): HA 3.877 3.877 4.170 -0.293 RESID 111 (L): C 177.729 177.729 178.489 -0.760 RESID 111 (L): CA 57.049 57.049 58.149 -1.100 RESID 111 (L): CB 41.466 41.466 41.733 -0.267 RESID 111 (L): H 7.994 7.994 8.441 -0.447 RESID 112 (E): N 118.251 118.251 118.920 -0.669 RESID 112 (E): HA 3.972 3.972 4.128 -0.156 RESID 112 (E): C 178.402 178.402 179.105 -0.703 RESID 112 (E): CA 59.056 59.056 59.361 -0.305 RESID 112 (E): CB 29.732 29.732 29.026 0.706 RESID 112 (E): H 7.760 7.760 8.039 -0.279 RESID 113 (V): N 117.229 117.229 120.304 -3.075 RESID 113 (V): HA 3.762 3.762 3.782 -0.020 RESID 113 (V): C 178.107 178.107 177.529 0.578 RESID 113 (V): CA 64.791 64.791 65.785 -0.994 RESID 113 (V): CB 32.149 32.149 31.846 0.303 RESID 113 (V): H 7.437 7.437 7.259 0.178 RESID 114 (L): N 122.124 122.124 118.602 3.522 RESID 114 (L): HA 4.033 4.033 4.186 -0.153 RESID 114 (L): C 178.506 178.506 178.850 -0.344 RESID 114 (L): CA 57.243 57.243 57.184 0.059 RESID 114 (L): CB 42.028 42.028 42.149 -0.121 RESID 114 (L): H 7.765 7.765 7.898 -0.133 RESID 115 (F): N 115.346 115.346 119.999 -4.653 RESID 115 (F): HA 4.224 4.224 4.326 -0.102 RESID 115 (F): C 175.621 175.621 177.311 -1.690 RESID 115 (F): CA 57.537 57.537 60.807 -3.270 RESID 115 (F): CB 38.057 38.057 39.817 -1.760 RESID 115 (F): H 7.805 7.805 7.822 -0.017 RESID 116 (Q): N 119.021 119.021 117.382 1.639 RESID 116 (Q): HA 4.407 4.407 4.283 0.124 RESID 116 (Q): C 176.402 176.402 175.786 0.616 RESID 116 (Q): CA 55.521 55.521 55.928 -0.408 RESID 116 (Q): CB 29.170 29.170 27.534 1.636 RESID 116 (Q): H 7.974 7.974 8.602 -0.628 RESID 117 (G): N 108.868 108.868 108.186 0.682 RESID 117 (G): CA 45.124 45.124 45.466 -0.342 RESID 117 (G): H 8.195 8.195 7.786 0.409 RESID 118 (P): HA 4.490 4.490 3.882 0.608 RESID 118 (P): C 176.001 176.001 175.276 0.725 RESID 118 (P): CA 63.523 63.523 64.112 -0.590 RESID 118 (P): CB 32.078 32.078 30.305 1.773 RESID 119 (Q): N 126.950 126.950 119.968 6.982 RESID 119 (Q): C 181.211 181.211 174.440 6.771 RESID 119 (Q): CA 57.416 57.416 55.679 1.737 RESID 119 (Q): H 8.079 8.079 8.045 0.034 RESID 123 (R): C 174.608 174.608 174.751 -0.143 RESID 123 (R): CA 55.099 55.099 54.191 0.907 RESID 124 (H): N 122.212 122.212 119.762 2.450 RESID 124 (H): HA 4.718 4.718 4.742 -0.024 RESID 124 (H): C 176.040 176.040 174.685 1.355 RESID 124 (H): CA 54.213 54.213 55.955 -1.742 RESID 124 (H): CB 31.164 31.164 29.824 1.340 RESID 124 (H): H 7.640 7.640 8.562 -0.922 RESID 125 (W): C 176.168 176.168 174.596 1.572 RESID 126 (L): N 121.893 121.893 124.828 -2.935 RESID 126 (L): HA 4.869 4.869 4.621 0.248 RESID 126 (L): CA 54.151 54.151 52.682 1.469 RESID 126 (L): CB 45.144 45.144 45.926 -0.782 RESID 126 (L): H 8.606 8.606 7.481 1.125 RESID 127 (K): N 125.850 125.850 118.746 7.104 RESID 127 (K): HA 4.203 4.203 4.429 -0.226 RESID 127 (K): C 175.564 175.564 173.859 1.705 RESID 127 (K): CA 57.252 57.252 55.528 1.724 RESID 127 (K): CB 33.406 33.406 34.223 -0.817 RESID 127 (K): H 8.647 8.647 7.898 0.749 N HA C CA CB H RESID 16 (G): 0.050 ----- 0.089 0.516 ----- 0.687 RESID 17 (I): 2.975 -0.134 -0.651 0.253 0.188 -0.092 RESID 18 (P): ----- ----- -0.358 -1.328 0.154 ----- RESID 19 (V): 9.810 -0.054 0.760 1.632 1.266 1.005 RESID 20 (P): ----- -0.298 1.139 1.126 -0.363 ----- RESID 21 (G): -0.609 ----- 0.353 -0.624 ----- -0.127 RESID 22 (K): -0.458 -1.039 -0.302 1.016 -1.736 0.082 RESID 23 (V): 0.324 0.140 -1.556 -1.019 -0.414 0.221 RESID 24 (T): 2.981 0.146 0.018 2.024 0.399 0.517 RESID 25 (L): 0.457 -0.076 -0.331 0.082 0.519 1.040 RESID 26 (Q): 2.758 -0.098 -0.573 0.343 -2.280 0.180 RESID 27 (K): -4.097 -0.125 0.396 -0.902 1.755 0.022 RESID 28 (D): -0.909 -0.082 0.647 -0.916 -0.170 0.387 RESID 29 (A): -0.895 0.038 0.378 -0.055 -0.401 -0.082 RESID 30 (Q): 1.014 0.100 -0.508 0.131 -0.329 -0.147 RESID 31 (N): -0.932 -0.099 0.286 -0.149 -0.305 0.588 RESID 32 (L): 5.404 -0.030 1.708 0.714 1.366 -0.247 RESID 33 (I): 1.052 0.248 -0.285 1.385 -0.361 3.159 RESID 34 (G): 2.412 ----- 0.793 0.852 ----- 1.286 RESID 35 (I): -2.810 0.378 0.884 0.670 0.249 0.588 RESID 36 (S): -1.040 -0.402 2.083 -0.723 0.573 0.073 RESID 37 (I): -6.944 ----- -1.578 0.387 2.195 0.985 RESID 38 (G): -3.354 ----- ----- 0.022 ----- 0.531 RESID 39 (G): 0.634 ----- -1.073 ----- ----- -0.322 RESID 40 (G): 2.799 ----- 1.358 2.045 ----- 0.087 RESID 41 (A): -0.348 0.101 ----- -0.680 1.566 0.390 RESID 43 (Y): ----- 0.376 ----- -1.990 -0.080 ----- RESID 44 (C): 0.105 0.031 ----- 0.342 -1.379 -0.177 RESID 45 (P): ----- -0.174 ----- 1.823 1.616 ----- RESID 46 (C): 2.526 ----- -3.163 1.240 -1.198 0.562 RESID 47 (L): 6.928 1.053 -2.844 -3.714 3.799 0.138 RESID 48 (Y): 5.727 1.034 -1.382 -4.433 5.103 0.913 RESID 49 (I): -2.433 -0.259 0.768 1.718 0.204 1.089 RESID 50 (V): ----- -0.401 -0.879 0.151 -1.180 ----- RESID 51 (Q): -1.267 -0.510 -0.032 -0.516 -0.515 -0.517 RESID 52 (V): 1.501 -0.329 2.228 2.103 -1.435 0.239 RESID 53 (F): 4.612 -0.336 0.243 0.580 -0.037 0.589 RESID 54 (D): 6.807 -0.408 0.913 0.273 -1.482 0.500 RESID 55 (N): -3.353 -0.589 -0.803 1.301 -2.282 1.016 RESID 56 (T): -3.485 0.648 ----- 0.552 -0.415 -0.363 RESID 57 (P): ----- 0.210 1.992 0.393 1.724 ----- RESID 58 (A): -3.069 0.013 1.134 -0.044 0.753 1.007 RESID 59 (A): 2.236 -0.016 0.336 0.435 1.083 0.214 RESID 60 (L): -1.012 -0.103 0.644 -0.851 0.515 0.261 RESID 61 (D): 0.474 -0.233 -0.472 2.187 2.579 -0.240 RESID 62 (G): -3.989 ----- -0.445 0.745 ----- -1.035 RESID 63 (T): 3.004 0.037 1.955 3.841 0.636 0.567 RESID 64 (V): -1.002 -0.289 -0.397 0.667 2.683 0.808 RESID 65 (A): -0.417 -0.015 -1.519 -0.384 2.688 1.477 RESID 66 (A): -1.675 -0.191 0.166 -0.293 -0.552 0.245 RESID 67 (G): 0.243 ----- -0.100 0.189 ----- 0.795 RESID 68 (D): 1.281 0.036 1.000 2.090 -3.228 0.511 RESID 69 (E): 0.789 ----- 1.400 -0.344 1.775 0.380 RESID 70 (I): -3.399 0.162 -0.818 0.655 3.862 0.469 RESID 71 (T): -4.644 0.229 2.200 -1.216 -0.936 0.704 RESID 72 (G): 2.186 ----- -0.658 1.685 ----- 0.070 RESID 73 (V): -3.930 ----- 0.454 0.784 1.919 -0.533 RESID 74 (N): 0.342 0.048 -0.194 0.046 -1.145 1.527 RESID 75 (G): 1.995 ----- 0.189 0.288 ----- 0.800 RESID 76 (R): -1.369 -0.117 -0.692 -0.031 0.038 -0.195 RESID 77 (S): -3.982 -0.075 0.577 -1.798 0.123 -0.376 RESID 78 (I): -6.505 0.354 -1.818 -3.091 -0.212 -1.004 RESID 79 (K): 1.441 -0.132 0.550 0.222 -0.408 -0.368 RESID 80 (G): 8.038 ----- -0.528 0.089 ----- 1.244 RESID 81 (K): -0.514 -0.537 1.591 -0.734 -0.439 -0.061 RESID 82 (T): -0.841 0.102 1.033 -0.465 -0.197 1.209 RESID 83 (K): -6.258 -0.153 -1.299 0.289 -0.553 0.118 RESID 84 (V): -0.923 0.017 0.962 0.133 0.572 -0.592 RESID 85 (E): 1.369 -0.018 1.134 -0.015 0.597 0.246 RESID 86 (V): 3.114 0.003 -0.467 0.112 -0.076 -0.220 RESID 87 (A): 0.334 0.030 0.393 0.527 0.553 0.621 RESID 88 (K): -1.846 0.087 ----- -0.079 -0.325 0.506 RESID 89 (M): -0.103 -0.055 -0.323 1.335 2.301 -0.673 RESID 90 (I): -1.847 -0.009 0.626 -0.009 1.220 -0.435 RESID 91 (Q): 2.872 -0.266 0.640 1.552 -0.037 0.782 RESID 92 (E): -5.599 -0.037 -1.607 -0.806 0.013 -0.184 RESID 93 (V): 4.235 0.137 0.117 -0.570 0.057 -0.514 RESID 94 (K): 9.126 ----- 0.751 -1.315 0.104 1.327 RESID 95 (G): -0.594 ----- 0.685 1.098 ----- -0.260 RESID 96 (E): 2.119 -0.141 0.466 1.001 -2.243 0.973 RESID 97 (V): 8.808 -0.060 -0.491 0.124 -0.146 0.473 RESID 98 (T): 5.474 -0.883 0.298 -0.194 0.274 0.961 RESID 99 (I): 4.548 -0.148 0.022 -0.954 0.487 0.692 RESID 100 (H): 0.214 -0.029 0.361 0.586 ----- 0.101 RESID 101 (Y): -2.029 0.496 0.447 1.212 1.249 -0.320 RESID 102 (N): -2.864 -0.097 0.960 -0.338 1.022 0.569 RESID 103 (K): -0.298 ----- 0.917 -1.020 ----- 0.366 RESID 104 (L): 7.546 -0.167 ----- -0.725 -0.135 0.947 RESID 105 (Q): ----- 0.197 0.158 -1.202 1.937 ----- RESID 106 (A): 6.395 0.350 1.237 -0.862 1.136 0.224 RESID 107 (D): 1.868 -0.501 -0.508 4.523 -1.099 0.137 RESID 108 (P): ----- 0.223 0.655 -0.396 0.161 ----- RESID 109 (K): 2.626 0.121 -1.303 -0.895 0.198 0.586 RESID 110 (Q): 0.788 -0.167 -0.075 0.404 0.083 -0.269 RESID 111 (L): -1.917 -0.293 -0.760 -1.100 -0.267 -0.447 RESID 112 (E): -0.669 -0.156 -0.703 -0.305 0.706 -0.279 RESID 113 (V): -3.075 -0.020 0.578 -0.994 0.303 0.178 RESID 114 (L): 3.522 -0.153 -0.344 0.059 -0.121 -0.133 RESID 115 (F): -4.653 -0.102 -1.690 -3.270 -1.760 -0.017 RESID 116 (Q): 1.639 0.124 0.616 -0.408 1.636 -0.628 RESID 117 (G): 0.682 ----- ----- -0.342 ----- 0.409 RESID 118 (P): ----- 0.608 0.725 -0.590 1.773 ----- RESID 119 (Q): 6.982 ----- 6.771 1.737 ----- 0.034 RESID 123 (R): ----- ----- -0.143 0.907 ----- ----- RESID 124 (H): 2.450 -0.024 1.355 -1.742 1.340 -0.922 RESID 125 (W): ----- ----- 1.572 ----- ----- ----- RESID 126 (L): -2.935 0.248 ----- 1.469 -0.782 1.125 RESID 127 (K): 7.104 -0.226 1.705 1.724 -0.817 0.749 DATA CS_STAT_INFO N RMS: 3.653 ppm Count: 97 Average Difference: -0.637 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 109 Average Difference: -0.002 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 99 Average Difference: -0.212 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 107 Average Difference: -0.123 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 91 Average Difference: -0.320 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 97 Average Difference: -0.304 +/- 0.645 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.727 0.498 RESID 15 (P): CA 63.508 63.508 62.585 0.923 RESID 15 (P): CB 32.090 32.090 30.367 1.723 RESID 16 (G): N 108.829 108.829 110.202 -1.373 RESID 16 (G): C 173.398 173.398 174.534 -1.136 RESID 16 (G): CA 45.128 45.128 45.115 0.013 RESID 16 (G): H 8.489 8.489 8.459 0.030 RESID 17 (I): N 121.763 121.763 117.939 3.824 RESID 17 (I): HA 4.554 4.554 4.779 -0.225 RESID 17 (I): C 174.332 174.332 173.716 0.616 RESID 17 (I): CA 58.245 58.245 57.813 0.432 RESID 17 (I): CB 38.762 38.762 38.519 0.243 RESID 17 (I): H 8.014 8.014 7.590 0.424 RESID 18 (P): C 176.437 176.437 176.439 -0.002 RESID 18 (P): CA 62.667 62.667 62.203 0.464 RESID 18 (P): CB 32.469 32.469 32.456 0.013 RESID 19 (V): N 123.849 123.849 117.536 6.313 RESID 19 (V): HA 4.550 4.550 3.935 0.615 RESID 19 (V): C 174.453 174.453 174.434 0.019 RESID 19 (V): CA 59.846 59.846 62.182 -2.336 RESID 19 (V): CB 33.510 33.510 30.789 2.721 RESID 19 (V): H 8.754 8.754 8.364 0.390 RESID 20 (P): HA 5.338 5.338 4.606 0.732 RESID 20 (P): C 177.585 177.585 176.098 1.487 RESID 20 (P): CA 62.406 62.406 61.879 0.527 RESID 20 (P): CB 32.891 32.891 32.226 0.665 RESID 21 (G): N 108.426 108.426 111.428 -3.002 RESID 21 (G): C 171.443 171.443 171.498 -0.055 RESID 21 (G): CA 44.581 44.581 43.694 0.887 RESID 21 (G): H 8.258 8.258 8.820 -0.562 RESID 22 (K): N 117.372 117.372 122.176 -4.804 RESID 22 (K): HA 4.039 4.039 5.318 -1.279 RESID 22 (K): C 174.463 174.463 174.718 -0.255 RESID 22 (K): CA 55.263 55.263 54.923 0.340 RESID 22 (K): CB 35.227 35.227 34.753 0.474 RESID 22 (K): H 8.175 8.175 7.950 0.225 RESID 23 (V): N 120.387 120.387 118.544 1.843 RESID 23 (V): HA 4.708 4.708 4.574 0.134 RESID 23 (V): C 171.873 171.873 174.421 -2.548 RESID 23 (V): CA 59.866 59.866 59.921 -0.055 RESID 23 (V): CB 35.269 35.269 35.772 -0.503 RESID 23 (V): H 8.862 8.862 8.320 0.542 RESID 24 (T): N 125.797 125.797 118.904 6.893 RESID 24 (T): HA 5.121 5.121 5.058 0.063 RESID 24 (T): C 173.407 173.407 173.951 -0.544 RESID 24 (T): CA 62.115 62.115 60.165 1.950 RESID 24 (T): CB 69.606 69.606 69.401 0.205 RESID 24 (T): H 8.859 8.859 8.299 0.560 RESID 25 (L): N 127.960 127.960 127.299 0.661 RESID 25 (L): HA 4.809 4.809 4.853 -0.044 RESID 25 (L): C 175.029 175.029 175.107 -0.078 RESID 25 (L): CA 52.623 52.623 52.881 -0.258 RESID 25 (L): CB 46.242 46.242 45.075 1.167 RESID 25 (L): H 9.258 9.258 8.355 0.903 RESID 26 (Q): N 120.858 120.858 117.530 3.328 RESID 26 (Q): HA 4.482 4.482 4.600 -0.118 RESID 26 (Q): C 174.515 174.515 175.006 -0.491 RESID 26 (Q): CA 54.576 54.576 54.327 0.249 RESID 26 (Q): CB 29.516 29.516 32.058 -2.542 RESID 26 (Q): H 8.530 8.530 8.355 0.175 RESID 27 (K): N 119.583 119.583 122.811 -3.228 RESID 27 (K): HA 4.180 4.180 4.224 -0.044 RESID 27 (K): C 177.468 177.468 176.913 0.555 RESID 27 (K): CA 55.956 55.956 56.931 -0.975 RESID 27 (K): CB 34.099 34.099 32.497 1.602 RESID 27 (K): H 8.099 8.099 8.047 0.052 RESID 28 (D): N 121.439 121.439 122.644 -1.205 RESID 28 (D): HA 4.590 4.590 4.634 -0.044 RESID 28 (D): C 178.392 178.392 177.754 0.638 RESID 28 (D): CA 52.426 52.426 53.570 -1.144 RESID 28 (D): CB 41.377 41.377 42.726 -1.349 RESID 28 (D): H 8.888 8.888 8.639 0.249 RESID 29 (A): N 119.578 119.578 123.344 -3.766 RESID 29 (A): HA 4.188 4.188 4.077 0.111 RESID 29 (A): C 178.763 178.763 178.085 0.678 RESID 29 (A): CA 54.434 54.434 54.548 -0.114 RESID 29 (A): CB 18.293 18.293 18.750 -0.457 RESID 29 (A): H 8.392 8.392 8.690 -0.298 RESID 30 (Q): N 117.564 117.564 118.368 -0.804 RESID 30 (Q): HA 4.399 4.399 4.382 0.017 RESID 30 (Q): C 175.168 175.168 175.365 -0.197 RESID 30 (Q): CA 55.339 55.339 54.719 0.620 RESID 30 (Q): CB 28.589 28.589 28.950 -0.361 RESID 30 (Q): H 8.353 8.353 7.792 0.561 RESID 31 (N): N 115.365 115.365 115.124 0.241 RESID 31 (N): HA 4.315 4.315 4.372 -0.057 RESID 31 (N): C 174.043 174.043 173.097 0.946 RESID 31 (N): CA 54.303 54.303 54.666 -0.363 RESID 31 (N): CB 37.610 37.610 37.541 0.069 RESID 31 (N): H 8.521 8.521 8.284 0.237 RESID 32 (L): N 118.660 118.660 112.326 6.334 RESID 32 (L): HA 4.900 4.900 4.846 0.054 RESID 32 (L): C 178.117 178.117 176.553 1.564 RESID 32 (L): CA 53.957 53.957 53.378 0.579 RESID 32 (L): CB 44.774 44.774 43.730 1.044 RESID 32 (L): H 8.155 8.155 7.413 0.742 RESID 33 (I): N 116.785 116.785 116.243 0.542 RESID 33 (I): HA 4.674 4.674 4.436 0.238 RESID 33 (I): C 176.185 176.185 176.585 -0.400 RESID 33 (I): CA 62.602 62.602 61.446 1.156 RESID 33 (I): CB 39.016 39.016 39.439 -0.423 RESID 33 (I): H 11.488 11.488 8.370 3.118 RESID 34 (G): N 111.234 111.234 108.454 2.780 RESID 34 (G): C 173.993 173.993 174.197 -0.204 RESID 34 (G): CA 45.980 45.980 45.084 0.896 RESID 34 (G): H 9.854 9.854 8.638 1.216 RESID 35 (I): N 111.117 111.117 114.020 -2.903 RESID 35 (I): HA 5.535 5.535 5.232 0.303 RESID 35 (I): C 175.033 175.033 173.943 1.090 RESID 35 (I): CA 58.415 58.415 58.002 0.413 RESID 35 (I): CB 41.577 41.577 42.395 -0.818 RESID 35 (I): H 7.835 7.835 7.127 0.708 RESID 36 (S): N 114.908 114.908 115.595 -0.687 RESID 36 (S): HA 4.232 4.232 5.202 -0.970 RESID 36 (S): C 174.735 174.735 173.001 1.734 RESID 36 (S): CA 56.121 56.121 57.493 -1.373 RESID 36 (S): CB 66.097 66.097 65.789 0.308 RESID 36 (S): H 8.623 8.623 8.463 0.160 RESID 37 (I): N 117.739 117.739 121.175 -3.436 RESID 37 (I): C 174.340 174.340 174.305 0.035 RESID 37 (I): CA 59.123 59.123 58.609 0.514 RESID 37 (I): CB 41.637 41.637 41.793 -0.156 RESID 37 (I): H 9.130 9.130 8.183 0.947 RESID 38 (G): N 108.069 108.069 111.290 -3.221 RESID 38 (G): CA 44.112 44.112 43.429 0.683 RESID 38 (G): H 8.841 8.841 8.874 -0.033 RESID 39 (G): N 109.016 109.016 108.890 0.126 RESID 39 (G): C 173.956 173.956 175.765 -1.809 RESID 39 (G): H 8.187 8.187 8.284 -0.096 RESID 40 (G): N 111.783 111.783 107.731 4.052 RESID 40 (G): C 174.255 174.255 173.668 0.587 RESID 40 (G): CA 47.098 47.098 44.326 2.772 RESID 40 (G): H 8.275 8.275 7.577 0.698 RESID 41 (A): N 123.128 123.128 118.169 4.959 RESID 41 (A): HA 4.559 4.559 3.773 0.786 RESID 41 (A): CA 51.073 51.073 53.331 -2.258 RESID 41 (A): CB 21.926 21.926 17.803 4.123 RESID 41 (A): H 8.012 8.012 8.375 -0.363 RESID 43 (Y): HA 4.549 4.549 4.241 0.308 RESID 43 (Y): CA 57.147 57.147 59.785 -2.638 RESID 43 (Y): CB 37.495 37.495 39.498 -2.003 RESID 44 (C): N 119.332 119.332 112.119 7.213 RESID 44 (C): HA 4.859 4.859 4.010 0.849 RESID 44 (C): CA 57.406 57.406 59.268 -1.862 RESID 44 (C): CB 27.673 27.673 27.738 -0.065 RESID 44 (C): H 7.504 7.504 7.750 -0.246 RESID 45 (P): HA 4.413 4.413 4.478 -0.065 RESID 45 (P): CA 64.885 64.885 63.053 1.832 RESID 45 (P): CB 32.318 32.318 32.535 -0.216 RESID 46 (C): N 117.327 117.327 121.739 -4.412 RESID 46 (C): C 172.064 172.064 176.176 -4.112 RESID 46 (C): CA 60.066 60.066 62.882 -2.816 RESID 46 (C): CB 28.715 28.715 28.063 0.652 RESID 46 (C): H 7.973 7.973 8.597 -0.624 RESID 47 (L): N 124.270 124.270 115.607 8.663 RESID 47 (L): HA 4.928 4.928 3.797 1.131 RESID 47 (L): C 175.076 175.076 177.315 -2.239 RESID 47 (L): CA 53.278 53.278 57.498 -4.220 RESID 47 (L): CB 44.321 44.321 40.020 4.301 RESID 47 (L): H 8.629 8.629 8.202 0.427 RESID 48 (Y): N 119.326 119.326 112.734 6.592 RESID 48 (Y): HA 5.255 5.255 4.200 1.055 RESID 48 (Y): C 175.766 175.766 176.929 -1.163 RESID 48 (Y): CA 56.696 56.696 60.871 -4.175 RESID 48 (Y): CB 42.590 42.590 36.641 5.949 RESID 48 (Y): H 8.761 8.761 8.144 0.617 RESID 49 (I): N 120.259 120.259 121.989 -1.730 RESID 49 (I): HA 4.215 4.215 4.216 -0.001 RESID 49 (I): C 177.429 177.429 177.032 0.397 RESID 49 (I): CA 62.456 62.456 62.115 0.341 RESID 49 (I): CB 37.352 37.352 38.112 -0.760 RESID 49 (I): H 8.959 8.959 7.882 1.077 RESID 50 (V): HA 3.937 3.937 4.353 -0.416 RESID 50 (V): C 174.408 174.408 175.016 -0.608 RESID 50 (V): CA 62.259 62.259 61.811 0.448 RESID 50 (V): CB 31.584 31.584 32.877 -1.293 RESID 51 (Q): N 116.821 116.821 119.414 -2.593 RESID 51 (Q): HA 4.103 4.103 4.430 -0.327 RESID 51 (Q): C 172.856 172.856 172.973 -0.117 RESID 51 (Q): CA 55.127 55.127 55.399 -0.272 RESID 51 (Q): CB 32.376 32.376 32.555 -0.179 RESID 51 (Q): H 6.967 6.967 7.687 -0.720 RESID 52 (V): N 123.482 123.482 122.358 1.124 RESID 52 (V): HA 4.277 4.277 4.507 -0.230 RESID 52 (V): C 176.198 176.198 174.245 1.953 RESID 52 (V): CA 61.574 61.574 60.044 1.530 RESID 52 (V): CB 32.875 32.875 34.967 -2.092 RESID 52 (V): H 8.447 8.447 8.101 0.346 RESID 53 (F): N 128.296 128.296 123.867 4.429 RESID 53 (F): HA 4.400 4.400 4.752 -0.352 RESID 53 (F): C 175.299 175.299 175.154 0.145 RESID 53 (F): CA 58.494 58.494 58.114 0.380 RESID 53 (F): CB 39.561 39.561 39.809 -0.248 RESID 53 (F): H 8.707 8.707 8.138 0.569 RESID 54 (D): N 122.696 122.696 115.813 6.883 RESID 54 (D): HA 4.272 4.272 4.658 -0.386 RESID 54 (D): C 176.837 176.837 176.117 0.720 RESID 54 (D): CA 55.291 55.291 54.946 0.345 RESID 54 (D): CB 41.093 41.093 42.479 -1.386 RESID 54 (D): H 8.901 8.901 8.470 0.431 RESID 55 (N): N 113.923 113.923 116.730 -2.807 RESID 55 (N): HA 4.258 4.258 4.856 -0.598 RESID 55 (N): C 173.714 173.714 174.832 -1.118 RESID 55 (N): CA 54.958 54.958 53.510 1.448 RESID 55 (N): CB 37.150 37.150 39.570 -2.420 RESID 55 (N): H 9.319 9.319 8.295 1.024 RESID 56 (T): N 108.020 108.020 110.608 -2.588 RESID 56 (T): HA 5.377 5.377 4.837 0.540 RESID 56 (T): CA 59.712 59.712 59.072 0.640 RESID 56 (T): CB 69.529 69.529 70.136 -0.607 RESID 56 (T): H 7.149 7.149 7.520 -0.371 RESID 57 (P): HA 4.304 4.304 4.087 0.217 RESID 57 (P): C 180.141 180.141 177.852 2.289 RESID 57 (P): CA 66.090 66.090 65.622 0.468 RESID 57 (P): CB 33.194 33.194 31.515 1.679 RESID 58 (A): N 116.854 116.854 119.296 -2.442 RESID 58 (A): HA 4.035 4.035 4.017 0.018 RESID 58 (A): C 180.647 180.647 179.395 1.252 RESID 58 (A): CA 55.195 55.195 55.167 0.028 RESID 58 (A): CB 18.880 18.880 18.116 0.764 RESID 58 (A): H 8.938 8.938 7.942 0.996 RESID 59 (A): N 123.250 123.250 121.018 2.232 RESID 59 (A): HA 4.030 4.030 4.064 -0.034 RESID 59 (A): C 179.852 179.852 179.731 0.121 RESID 59 (A): CA 54.939 54.939 54.683 0.256 RESID 59 (A): CB 19.688 19.688 18.774 0.914 RESID 59 (A): H 7.658 7.658 7.390 0.268 RESID 60 (L): N 118.654 118.654 118.245 0.409 RESID 60 (L): HA 4.026 4.026 4.133 -0.107 RESID 60 (L): C 179.238 179.238 178.157 1.081 RESID 60 (L): CA 57.261 57.261 57.795 -0.534 RESID 60 (L): CB 41.445 41.445 41.711 -0.265 RESID 60 (L): H 8.636 8.636 8.444 0.192 RESID 61 (D): N 117.382 117.382 119.244 -1.862 RESID 61 (D): HA 4.421 4.421 4.626 -0.205 RESID 61 (D): C 177.668 177.668 177.639 0.029 RESID 61 (D): CA 57.087 57.087 54.520 2.567 RESID 61 (D): CB 44.478 44.478 41.676 2.802 RESID 61 (D): H 7.665 7.665 7.724 -0.059 RESID 62 (G): N 103.228 103.228 109.764 -6.536 RESID 62 (G): C 174.776 174.776 175.173 -0.397 RESID 62 (G): CA 46.533 46.533 46.041 0.492 RESID 62 (G): H 7.216 7.216 8.163 -0.947 RESID 63 (T): N 117.230 117.230 111.256 5.974 RESID 63 (T): HA 3.907 3.907 3.827 0.080 RESID 63 (T): C 175.961 175.961 173.932 2.029 RESID 63 (T): CA 66.478 66.478 63.435 3.042 RESID 63 (T): CB 68.268 68.268 66.244 2.024 RESID 63 (T): H 8.319 8.319 7.852 0.467 RESID 64 (V): N 113.826 113.826 113.218 0.608 RESID 64 (V): HA 3.950 3.950 4.132 -0.182 RESID 64 (V): C 173.883 173.883 174.681 -0.798 RESID 64 (V): CA 60.708 60.708 59.964 0.744 RESID 64 (V): CB 33.079 33.079 31.023 2.056 RESID 64 (V): H 8.147 8.147 7.268 0.879 RESID 65 (A): N 123.521 123.521 123.818 -0.297 RESID 65 (A): HA 4.414 4.414 4.489 -0.075 RESID 65 (A): C 175.247 175.247 176.440 -1.193 RESID 65 (A): CA 50.440 50.440 50.713 -0.273 RESID 65 (A): CB 23.266 23.266 20.742 2.524 RESID 65 (A): H 8.633 8.633 7.303 1.330 RESID 66 (A): N 120.818 120.818 122.389 -1.571 RESID 66 (A): HA 3.720 3.720 3.874 -0.154 RESID 66 (A): C 178.411 178.411 177.627 0.784 RESID 66 (A): CA 53.016 53.016 53.308 -0.292 RESID 66 (A): CB 17.840 17.840 17.691 0.149 RESID 66 (A): H 8.451 8.451 8.342 0.109 RESID 67 (G): N 112.260 112.260 113.723 -1.463 RESID 67 (G): C 173.296 173.296 174.464 -1.168 RESID 67 (G): CA 45.025 45.025 44.663 0.362 RESID 67 (G): H 9.600 9.600 8.383 1.217 RESID 68 (D): N 121.293 121.293 122.935 -1.642 RESID 68 (D): HA 4.861 4.861 4.760 0.101 RESID 68 (D): C 174.937 174.937 174.830 0.107 RESID 68 (D): CA 55.641 55.641 54.929 0.712 RESID 68 (D): CB 40.696 40.696 42.041 -1.345 RESID 68 (D): H 8.043 8.043 7.692 0.351 RESID 69 (E): N 122.814 122.814 122.103 0.711 RESID 69 (E): C 177.202 177.202 176.076 1.126 RESID 69 (E): CA 54.472 54.472 55.327 -0.855 RESID 69 (E): CB 32.800 32.800 30.343 2.457 RESID 69 (E): H 8.455 8.455 8.164 0.291 RESID 70 (I): N 125.862 125.862 126.017 -0.155 RESID 70 (I): HA 4.526 4.526 4.107 0.419 RESID 70 (I): C 175.035 175.035 175.445 -0.410 RESID 70 (I): CA 60.918 60.918 62.012 -1.094 RESID 70 (I): CB 39.236 39.236 38.012 1.224 RESID 70 (I): H 8.619 8.619 8.203 0.416 RESID 71 (T): N 115.507 115.507 119.914 -4.407 RESID 71 (T): HA 4.513 4.513 4.313 0.200 RESID 71 (T): C 176.425 176.425 173.956 2.469 RESID 71 (T): CA 61.158 61.158 61.741 -0.583 RESID 71 (T): CB 69.604 69.604 70.768 -1.164 RESID 71 (T): H 9.242 9.242 8.975 0.267 RESID 72 (G): N 111.789 111.789 109.343 2.446 RESID 72 (G): C 170.981 170.981 171.105 -0.124 RESID 72 (G): CA 46.554 46.554 45.075 1.479 RESID 72 (G): H 7.883 7.883 7.826 0.057 RESID 73 (V): N 119.277 119.277 120.747 -1.470 RESID 73 (V): C 175.951 175.951 175.521 0.430 RESID 73 (V): CA 60.982 60.982 59.077 1.905 RESID 73 (V): CB 36.197 36.197 34.672 1.526 RESID 73 (V): H 8.424 8.424 8.831 -0.407 RESID 74 (N): N 127.731 127.731 126.885 0.846 RESID 74 (N): HA 4.520 4.520 4.384 0.136 RESID 74 (N): C 174.878 174.878 174.978 -0.100 RESID 74 (N): CA 54.418 54.418 54.704 -0.286 RESID 74 (N): CB 36.655 36.655 37.556 -0.901 RESID 74 (N): H 10.384 10.384 9.443 0.941 RESID 75 (G): N 104.633 104.633 101.145 3.488 RESID 75 (G): C 173.610 173.610 173.565 0.045 RESID 75 (G): CA 45.261 45.261 44.658 0.603 RESID 75 (G): H 8.926 8.926 8.166 0.760 RESID 76 (R): N 120.451 120.451 121.572 -1.121 RESID 76 (R): HA 4.501 4.501 4.676 -0.175 RESID 76 (R): C 175.085 175.085 175.502 -0.417 RESID 76 (R): CA 54.252 54.252 54.276 -0.025 RESID 76 (R): CB 31.482 31.482 31.627 -0.145 RESID 76 (R): H 7.753 7.753 8.099 -0.346 RESID 77 (S): N 116.586 116.586 119.608 -3.022 RESID 77 (S): HA 4.483 4.483 4.703 -0.220 RESID 77 (S): C 176.953 176.953 175.744 1.209 RESID 77 (S): CA 58.292 58.292 58.575 -0.283 RESID 77 (S): CB 63.643 63.643 63.812 -0.169 RESID 77 (S): H 8.555 8.555 8.798 -0.243 RESID 78 (I): N 116.618 116.618 118.865 -2.247 RESID 78 (I): HA 4.420 4.420 4.106 0.314 RESID 78 (I): C 175.072 175.072 177.892 -2.820 RESID 78 (I): CA 59.122 59.122 61.603 -2.481 RESID 78 (I): CB 36.758 36.758 37.073 -0.315 RESID 78 (I): H 7.599 7.599 8.240 -0.641 RESID 79 (K): N 123.287 123.287 121.438 1.849 RESID 79 (K): HA 4.049 4.049 4.201 -0.152 RESID 79 (K): C 178.333 178.333 177.834 0.499 RESID 79 (K): CA 58.321 58.321 57.569 0.752 RESID 79 (K): CB 31.635 31.635 31.891 -0.256 RESID 79 (K): H 7.898 7.898 8.210 -0.312 RESID 80 (G): N 114.933 114.933 107.099 7.834 RESID 80 (G): C 174.385 174.385 174.498 -0.113 RESID 80 (G): CA 45.518 45.518 45.925 -0.407 RESID 80 (G): H 8.999 8.999 7.614 1.385 RESID 81 (K): N 119.403 119.403 118.754 0.649 RESID 81 (K): HA 4.043 4.043 4.663 -0.620 RESID 81 (K): C 177.064 177.064 174.586 2.478 RESID 81 (K): CA 54.722 54.722 55.074 -0.352 RESID 81 (K): CB 33.560 33.560 33.696 -0.135 RESID 81 (K): H 7.845 7.845 7.747 0.098 RESID 82 (T): N 112.066 112.066 108.777 3.289 RESID 82 (T): HA 4.666 4.666 4.731 -0.065 RESID 82 (T): C 175.955 175.955 175.516 0.439 RESID 82 (T): CA 60.438 60.438 59.112 1.326 RESID 82 (T): CB 71.629 71.629 72.572 -0.943 RESID 82 (T): H 9.153 9.153 7.845 1.308 RESID 83 (K): N 118.730 118.730 121.504 -2.774 RESID 83 (K): HA 3.870 3.870 3.996 -0.126 RESID 83 (K): C 177.464 177.464 178.750 -1.286 RESID 83 (K): CA 60.357 60.357 59.965 0.392 RESID 83 (K): CB 31.350 31.350 31.652 -0.302 RESID 83 (K): H 8.969 8.969 8.889 0.080 RESID 84 (V): N 117.444 117.444 118.858 -1.414 RESID 84 (V): HA 3.633 3.633 3.829 -0.196 RESID 84 (V): C 178.315 178.315 177.363 0.952 RESID 84 (V): CA 66.079 66.079 65.501 0.578 RESID 84 (V): CB 32.091 32.091 31.309 0.782 RESID 84 (V): H 7.631 7.631 8.186 -0.555 RESID 85 (E): N 120.890 120.890 119.434 1.456 RESID 85 (E): HA 3.964 3.964 4.107 -0.143 RESID 85 (E): C 179.971 179.971 178.960 1.011 RESID 85 (E): CA 59.316 59.316 59.438 -0.122 RESID 85 (E): CB 30.355 30.355 29.688 0.667 RESID 85 (E): H 7.617 7.617 7.662 -0.045 RESID 86 (V): N 121.246 121.246 118.337 2.909 RESID 86 (V): HA 3.630 3.630 3.807 -0.177 RESID 86 (V): C 177.217 177.217 177.732 -0.515 RESID 86 (V): CA 66.678 66.678 66.108 0.570 RESID 86 (V): CB 31.307 31.307 30.516 0.791 RESID 86 (V): H 8.368 8.368 8.620 -0.252 RESID 87 (A): N 122.148 122.148 122.825 -0.677 RESID 87 (A): HA 3.947 3.947 3.964 -0.017 RESID 87 (A): C 179.545 179.545 179.328 0.217 RESID 87 (A): CA 55.851 55.851 55.386 0.465 RESID 87 (A): CB 18.491 18.491 18.108 0.383 RESID 87 (A): H 8.577 8.577 7.878 0.699 RESID 88 (K): N 117.733 117.733 119.585 -1.852 RESID 88 (K): HA 4.051 4.051 4.015 0.036 RESID 88 (K): CA 59.393 59.393 59.487 -0.094 RESID 88 (K): CB 32.058 32.058 32.412 -0.354 RESID 88 (K): H 7.854 7.854 7.516 0.338 RESID 89 (M): N 117.676 117.676 118.139 -0.463 RESID 89 (M): HA 4.048 4.048 4.130 -0.082 RESID 89 (M): C 178.791 178.791 179.004 -0.213 RESID 89 (M): CA 59.128 59.128 58.306 0.822 RESID 89 (M): CB 33.801 33.801 31.870 1.931 RESID 89 (M): H 7.759 7.759 8.469 -0.710 RESID 90 (I): N 117.305 117.305 118.737 -1.432 RESID 90 (I): HA 3.590 3.590 3.634 -0.044 RESID 90 (I): C 178.658 178.658 178.151 0.507 RESID 90 (I): CA 65.482 65.482 65.345 0.137 RESID 90 (I): CB 38.845 38.845 37.689 1.156 RESID 90 (I): H 7.972 7.972 8.019 -0.047 RESID 91 (Q): N 120.935 120.935 118.652 2.283 RESID 91 (Q): HA 3.998 3.998 4.309 -0.311 RESID 91 (Q): C 178.274 178.274 178.695 -0.421 RESID 91 (Q): CA 59.151 59.151 58.048 1.103 RESID 91 (Q): CB 28.934 28.934 28.726 0.208 RESID 91 (Q): H 8.826 8.826 8.250 0.576 RESID 92 (E): N 115.213 115.213 122.260 -7.047 RESID 92 (E): HA 4.061 4.061 4.074 -0.013 RESID 92 (E): C 176.824 176.824 178.631 -1.807 RESID 92 (E): CA 58.006 58.006 59.295 -1.289 RESID 92 (E): CB 29.890 29.890 29.439 0.451 RESID 92 (E): H 8.020 8.020 8.609 -0.589 RESID 93 (V): N 119.047 119.047 113.690 5.357 RESID 93 (V): HA 3.930 3.930 3.866 0.064 RESID 93 (V): C 176.016 176.016 176.254 -0.238 RESID 93 (V): CA 63.153 63.153 64.441 -1.288 RESID 93 (V): CB 32.154 32.154 32.031 0.123 RESID 93 (V): H 7.073 7.073 7.534 -0.461 RESID 94 (K): N 128.366 128.366 118.202 10.164 RESID 94 (K): C 177.460 177.460 177.535 -0.075 RESID 94 (K): CA 55.753 55.753 57.074 -1.321 RESID 94 (K): CB 32.332 32.332 31.961 0.371 RESID 94 (K): H 8.762 8.762 7.509 1.253 RESID 95 (G): N 112.528 112.528 109.152 3.376 RESID 95 (G): C 173.468 173.468 173.704 -0.236 RESID 95 (G): CA 46.243 46.243 45.485 0.758 RESID 95 (G): H 8.673 8.673 8.957 -0.284 RESID 96 (E): N 121.485 121.485 120.473 1.012 RESID 96 (E): HA 4.749 4.749 5.097 -0.348 RESID 96 (E): C 174.583 174.583 174.323 0.260 RESID 96 (E): CA 55.821 55.821 54.931 0.890 RESID 96 (E): CB 31.410 31.410 34.080 -2.670 RESID 96 (E): H 8.297 8.297 7.932 0.365 RESID 97 (V): N 120.501 120.501 111.348 9.153 RESID 97 (V): HA 4.665 4.665 4.585 0.080 RESID 97 (V): C 173.047 173.047 174.219 -1.172 RESID 97 (V): CA 60.114 60.114 60.341 -0.227 RESID 97 (V): CB 35.184 35.184 35.386 -0.202 RESID 97 (V): H 9.096 9.096 8.706 0.390 RESID 98 (T): N 125.019 125.019 121.220 3.799 RESID 98 (T): HA 4.076 4.076 5.122 -1.046 RESID 98 (T): C 173.807 173.807 173.798 0.009 RESID 98 (T): CA 61.735 61.735 61.941 -0.206 RESID 98 (T): CB 69.531 69.531 69.936 -0.405 RESID 98 (T): H 9.352 9.352 8.573 0.779 RESID 99 (I): N 128.383 128.383 124.510 3.873 RESID 99 (I): HA 4.661 4.661 4.746 -0.085 RESID 99 (I): C 174.614 174.614 174.471 0.143 RESID 99 (I): CA 58.258 58.258 59.550 -1.292 RESID 99 (I): CB 38.528 38.528 38.307 0.221 RESID 99 (I): H 9.329 9.329 8.972 0.357 RESID 100 (H): N 128.279 128.279 126.371 1.908 RESID 100 (H): HA 4.948 4.948 5.416 -0.468 RESID 100 (H): C 174.787 174.787 174.730 0.057 RESID 100 (H): CA 54.620 54.620 53.917 0.703 RESID 100 (H): H 8.647 8.647 9.138 -0.491 RESID 101 (Y): N 121.320 121.320 121.900 -0.580 RESID 101 (Y): HA 5.947 5.947 5.243 0.704 RESID 101 (Y): C 173.769 173.769 172.876 0.893 RESID 101 (Y): CA 55.669 55.669 55.467 0.202 RESID 101 (Y): CB 42.195 42.195 40.542 1.653 RESID 101 (Y): H 8.414 8.414 9.077 -0.663 RESID 102 (N): N 116.679 116.679 117.317 -0.638 RESID 102 (N): HA 5.335 5.335 5.565 -0.230 RESID 102 (N): C 175.406 175.406 173.818 1.588 RESID 102 (N): CA 51.961 51.961 52.187 -0.226 RESID 102 (N): CB 41.800 41.800 43.390 -1.590 RESID 102 (N): H 9.282 9.282 8.966 0.316 RESID 103 (K): N 124.129 124.129 119.276 4.853 RESID 103 (K): C 176.678 176.678 174.746 1.932 RESID 103 (K): CA 55.006 55.006 56.053 -1.047 RESID 103 (K): H 8.949 8.949 8.362 0.587 RESID 104 (L): N 127.043 127.043 123.376 3.667 RESID 104 (L): HA 4.425 4.425 4.761 -0.336 RESID 104 (L): CA 55.060 55.060 53.105 1.955 RESID 104 (L): CB 42.559 42.559 43.786 -1.227 RESID 104 (L): H 9.150 9.150 9.266 -0.116 RESID 105 (Q): HA 4.315 4.315 4.411 -0.096 RESID 105 (Q): C 175.070 175.070 176.099 -1.029 RESID 105 (Q): CA 55.490 55.490 55.535 -0.045 RESID 105 (Q): CB 28.909 28.909 28.874 0.035 RESID 106 (A): N 125.133 125.133 123.388 1.745 RESID 106 (A): HA 4.366 4.366 4.081 0.285 RESID 106 (A): C 176.392 176.392 176.109 0.283 RESID 106 (A): CA 51.723 51.723 52.720 -0.997 RESID 106 (A): CB 20.185 20.185 18.627 1.558 RESID 106 (A): H 8.226 8.226 8.054 0.172 RESID 107 (D): N 122.013 122.013 118.570 3.443 RESID 107 (D): HA 4.413 4.413 4.686 -0.273 RESID 107 (D): C 175.019 175.019 174.512 0.507 RESID 107 (D): CA 55.642 55.642 52.457 3.185 RESID 107 (D): CB 41.266 41.266 42.615 -1.349 RESID 107 (D): H 8.429 8.429 7.995 0.434 RESID 108 (P): HA 4.207 4.207 4.027 0.180 RESID 108 (P): C 178.840 178.840 178.034 0.806 RESID 108 (P): CA 65.396 65.396 65.851 -0.455 RESID 108 (P): CB 32.181 32.181 31.876 0.305 RESID 109 (K): N 117.942 117.942 115.847 2.095 RESID 109 (K): HA 4.143 4.143 3.988 0.155 RESID 109 (K): C 178.099 178.099 179.203 -1.104 RESID 109 (K): CA 58.167 58.167 59.243 -1.076 RESID 109 (K): CB 31.649 31.649 31.493 0.156 RESID 109 (K): H 8.335 8.335 7.890 0.445 RESID 110 (Q): N 119.159 119.159 118.103 1.056 RESID 110 (Q): HA 4.130 4.130 4.290 -0.160 RESID 110 (Q): C 178.298 178.298 178.369 -0.071 RESID 110 (Q): CA 57.660 57.660 57.016 0.644 RESID 110 (Q): CB 28.720 28.720 28.523 0.197 RESID 110 (Q): H 7.985 7.985 8.120 -0.135 RESID 111 (L): N 120.490 120.490 122.688 -2.198 RESID 111 (L): HA 3.877 3.877 4.257 -0.380 RESID 111 (L): C 177.729 177.729 178.298 -0.569 RESID 111 (L): CA 57.049 57.049 57.793 -0.744 RESID 111 (L): CB 41.466 41.466 41.896 -0.430 RESID 111 (L): H 7.994 7.994 8.396 -0.402 RESID 112 (E): N 118.251 118.251 118.085 0.166 RESID 112 (E): HA 3.972 3.972 4.230 -0.258 RESID 112 (E): C 178.402 178.402 178.398 0.004 RESID 112 (E): CA 59.056 59.056 58.962 0.094 RESID 112 (E): CB 29.732 29.732 29.103 0.629 RESID 112 (E): H 7.760 7.760 8.165 -0.405 RESID 113 (V): N 117.229 117.229 118.796 -1.567 RESID 113 (V): HA 3.762 3.762 3.815 -0.053 RESID 113 (V): C 178.107 178.107 178.139 -0.032 RESID 113 (V): CA 64.791 64.791 65.454 -0.662 RESID 113 (V): CB 32.149 32.149 31.539 0.610 RESID 113 (V): H 7.437 7.437 7.473 -0.036 RESID 114 (L): N 122.124 122.124 118.960 3.164 RESID 114 (L): HA 4.033 4.033 4.201 -0.168 RESID 114 (L): C 178.506 178.506 178.229 0.277 RESID 114 (L): CA 57.243 57.243 56.955 0.288 RESID 114 (L): CB 42.028 42.028 42.044 -0.016 RESID 114 (L): H 7.765 7.765 7.208 0.557 RESID 115 (F): N 115.346 115.346 119.653 -4.307 RESID 115 (F): HA 4.224 4.224 4.682 -0.458 RESID 115 (F): C 175.621 175.621 174.569 1.052 RESID 115 (F): CA 57.537 57.537 54.958 2.579 RESID 115 (F): CB 38.057 38.057 38.438 -0.381 RESID 115 (F): H 7.805 7.805 7.607 0.198 RESID 116 (Q): N 119.021 119.021 119.931 -0.910 RESID 116 (Q): HA 4.407 4.407 4.191 0.216 RESID 116 (Q): C 176.402 176.402 176.078 0.324 RESID 116 (Q): CA 55.521 55.521 55.892 -0.370 RESID 116 (Q): CB 29.170 29.170 27.054 2.116 RESID 116 (Q): H 7.974 7.974 7.290 0.684 RESID 117 (G): N 108.868 108.868 111.944 -3.076 RESID 117 (G): CA 45.124 45.124 44.574 0.550 RESID 117 (G): H 8.195 8.195 7.785 0.410 RESID 118 (P): HA 4.490 4.490 2.814 1.676 RESID 118 (P): C 176.001 176.001 175.213 0.788 RESID 118 (P): CA 63.523 63.523 62.830 0.693 RESID 118 (P): CB 32.078 32.078 31.892 0.186 RESID 119 (Q): N 126.950 126.950 121.575 5.375 RESID 119 (Q): C 181.211 181.211 173.925 7.286 RESID 119 (Q): CA 57.416 57.416 54.177 3.239 RESID 119 (Q): H 8.079 8.079 8.000 0.079 RESID 123 (R): C 174.608 174.608 174.642 -0.034 RESID 123 (R): CA 55.099 55.099 54.344 0.755 RESID 124 (H): N 122.212 122.212 121.408 0.804 RESID 124 (H): HA 4.718 4.718 4.113 0.605 RESID 124 (H): C 176.040 176.040 175.532 0.508 RESID 124 (H): CA 54.213 54.213 57.014 -2.801 RESID 124 (H): CB 31.164 31.164 30.306 0.858 RESID 124 (H): H 7.640 7.640 8.430 -0.790 RESID 125 (W): C 176.168 176.168 176.453 -0.285 RESID 126 (L): N 121.893 121.893 120.960 0.933 RESID 126 (L): HA 4.869 4.869 5.028 -0.159 RESID 126 (L): CA 54.151 54.151 54.194 -0.042 RESID 126 (L): CB 45.144 45.144 43.616 1.528 RESID 126 (L): H 8.606 8.606 8.491 0.115 RESID 127 (K): N 125.850 125.850 118.818 7.032 RESID 127 (K): HA 4.203 4.203 4.978 -0.775 RESID 127 (K): C 175.564 175.564 174.605 0.959 RESID 127 (K): CA 57.252 57.252 55.312 1.940 RESID 127 (K): CB 33.406 33.406 34.369 -0.963 RESID 127 (K): H 8.647 8.647 8.413 0.234 N HA C CA CB H RESID 16 (G): -1.373 ----- -1.136 0.013 ----- 0.030 RESID 17 (I): 3.824 -0.225 0.616 0.432 0.243 0.424 RESID 18 (P): ----- ----- -0.002 0.464 0.013 ----- RESID 19 (V): 6.313 0.615 0.019 -2.336 2.721 0.390 RESID 20 (P): ----- 0.732 1.487 0.527 0.665 ----- RESID 21 (G): -3.002 ----- -0.055 0.887 ----- -0.562 RESID 22 (K): -4.804 -1.279 -0.255 0.340 0.474 0.225 RESID 23 (V): 1.843 0.134 -2.548 -0.055 -0.503 0.542 RESID 24 (T): 6.893 0.063 -0.544 1.950 0.205 0.560 RESID 25 (L): 0.661 -0.044 -0.078 -0.258 1.167 0.903 RESID 26 (Q): 3.328 -0.118 -0.491 0.249 -2.542 0.175 RESID 27 (K): -3.228 -0.044 0.555 -0.975 1.602 0.052 RESID 28 (D): -1.205 -0.044 0.638 -1.144 -1.349 0.249 RESID 29 (A): -3.766 0.111 0.678 -0.114 -0.457 -0.298 RESID 30 (Q): -0.804 0.017 -0.197 0.620 -0.361 0.561 RESID 31 (N): 0.241 -0.057 0.946 -0.363 0.069 0.237 RESID 32 (L): 6.334 0.054 1.564 0.579 1.044 0.742 RESID 33 (I): 0.542 0.238 -0.400 1.156 -0.423 3.118 RESID 34 (G): 2.780 ----- -0.204 0.896 ----- 1.216 RESID 35 (I): -2.903 0.303 1.090 0.413 -0.818 0.708 RESID 36 (S): -0.687 -0.970 1.734 -1.373 0.308 0.160 RESID 37 (I): -3.436 ----- 0.035 0.514 -0.156 0.947 RESID 38 (G): -3.221 ----- ----- 0.683 ----- -0.033 RESID 39 (G): 0.126 ----- -1.809 ----- ----- -0.096 RESID 40 (G): 4.052 ----- 0.587 2.772 ----- 0.698 RESID 41 (A): 4.959 0.786 ----- -2.258 4.123 -0.363 RESID 43 (Y): ----- 0.308 ----- -2.638 -2.003 ----- RESID 44 (C): 7.213 0.849 ----- -1.862 -0.065 -0.246 RESID 45 (P): ----- -0.065 ----- 1.832 -0.216 ----- RESID 46 (C): -4.412 ----- -4.112 -2.816 0.652 -0.624 RESID 47 (L): 8.663 1.131 -2.239 -4.220 4.301 0.427 RESID 48 (Y): 6.592 1.055 -1.163 -4.175 5.949 0.617 RESID 49 (I): -1.730 -0.001 0.397 0.341 -0.760 1.077 RESID 50 (V): ----- -0.416 -0.608 0.448 -1.293 ----- RESID 51 (Q): -2.593 -0.327 -0.117 -0.272 -0.179 -0.720 RESID 52 (V): 1.124 -0.230 1.953 1.530 -2.092 0.346 RESID 53 (F): 4.429 -0.352 0.145 0.380 -0.248 0.569 RESID 54 (D): 6.883 -0.386 0.720 0.345 -1.386 0.431 RESID 55 (N): -2.807 -0.598 -1.118 1.448 -2.420 1.024 RESID 56 (T): -2.588 0.540 ----- 0.640 -0.607 -0.371 RESID 57 (P): ----- 0.217 2.289 0.468 1.679 ----- RESID 58 (A): -2.442 0.018 1.252 0.028 0.764 0.996 RESID 59 (A): 2.232 -0.034 0.121 0.256 0.914 0.268 RESID 60 (L): 0.409 -0.107 1.081 -0.534 -0.265 0.192 RESID 61 (D): -1.862 -0.205 0.029 2.567 2.802 -0.059 RESID 62 (G): -6.536 ----- -0.397 0.492 ----- -0.947 RESID 63 (T): 5.974 0.080 2.029 3.042 2.024 0.467 RESID 64 (V): 0.608 -0.182 -0.798 0.744 2.056 0.879 RESID 65 (A): -0.297 -0.075 -1.193 -0.273 2.524 1.330 RESID 66 (A): -1.571 -0.154 0.784 -0.292 0.149 0.109 RESID 67 (G): -1.463 ----- -1.168 0.362 ----- 1.217 RESID 68 (D): -1.642 0.101 0.107 0.712 -1.345 0.351 RESID 69 (E): 0.711 ----- 1.126 -0.855 2.457 0.291 RESID 70 (I): -0.155 0.419 -0.410 -1.094 1.224 0.416 RESID 71 (T): -4.407 0.200 2.469 -0.583 -1.164 0.267 RESID 72 (G): 2.446 ----- -0.124 1.479 ----- 0.057 RESID 73 (V): -1.470 ----- 0.430 1.905 1.526 -0.407 RESID 74 (N): 0.846 0.136 -0.100 -0.286 -0.901 0.941 RESID 75 (G): 3.488 ----- 0.045 0.603 ----- 0.760 RESID 76 (R): -1.121 -0.175 -0.417 -0.025 -0.145 -0.346 RESID 77 (S): -3.022 -0.220 1.209 -0.283 -0.169 -0.243 RESID 78 (I): -2.247 0.314 -2.820 -2.481 -0.315 -0.641 RESID 79 (K): 1.849 -0.152 0.499 0.752 -0.256 -0.312 RESID 80 (G): 7.834 ----- -0.113 -0.407 ----- 1.385 RESID 81 (K): 0.649 -0.620 2.478 -0.352 -0.135 0.098 RESID 82 (T): 3.289 -0.065 0.439 1.326 -0.943 1.308 RESID 83 (K): -2.774 -0.126 -1.286 0.392 -0.302 0.080 RESID 84 (V): -1.414 -0.196 0.952 0.578 0.782 -0.555 RESID 85 (E): 1.456 -0.143 1.011 -0.122 0.667 -0.045 RESID 86 (V): 2.909 -0.177 -0.515 0.570 0.791 -0.252 RESID 87 (A): -0.677 -0.017 0.217 0.465 0.383 0.699 RESID 88 (K): -1.852 0.036 ----- -0.094 -0.354 0.338 RESID 89 (M): -0.463 -0.082 -0.213 0.822 1.931 -0.710 RESID 90 (I): -1.432 -0.044 0.507 0.137 1.156 -0.047 RESID 91 (Q): 2.283 -0.311 -0.421 1.103 0.208 0.576 RESID 92 (E): -7.047 -0.013 -1.807 -1.289 0.451 -0.589 RESID 93 (V): 5.357 0.064 -0.238 -1.288 0.123 -0.461 RESID 94 (K): 10.164 ----- -0.075 -1.321 0.371 1.253 RESID 95 (G): 3.376 ----- -0.236 0.758 ----- -0.284 RESID 96 (E): 1.012 -0.348 0.260 0.890 -2.670 0.365 RESID 97 (V): 9.153 0.080 -1.172 -0.227 -0.202 0.390 RESID 98 (T): 3.799 -1.046 0.009 -0.206 -0.405 0.779 RESID 99 (I): 3.873 -0.085 0.143 -1.292 0.221 0.357 RESID 100 (H): 1.908 -0.468 0.057 0.703 ----- -0.491 RESID 101 (Y): -0.580 0.704 0.893 0.202 1.653 -0.663 RESID 102 (N): -0.638 -0.230 1.588 -0.226 -1.590 0.316 RESID 103 (K): 4.853 ----- 1.932 -1.047 ----- 0.587 RESID 104 (L): 3.667 -0.336 ----- 1.955 -1.227 -0.116 RESID 105 (Q): ----- -0.096 -1.029 -0.045 0.035 ----- RESID 106 (A): 1.745 0.285 0.283 -0.997 1.558 0.172 RESID 107 (D): 3.443 -0.273 0.507 3.185 -1.349 0.434 RESID 108 (P): ----- 0.180 0.806 -0.455 0.305 ----- RESID 109 (K): 2.095 0.155 -1.104 -1.076 0.156 0.445 RESID 110 (Q): 1.056 -0.160 -0.071 0.644 0.197 -0.135 RESID 111 (L): -2.198 -0.380 -0.569 -0.744 -0.430 -0.402 RESID 112 (E): 0.166 -0.258 0.004 0.094 0.629 -0.405 RESID 113 (V): -1.567 -0.053 -0.032 -0.662 0.610 -0.036 RESID 114 (L): 3.164 -0.168 0.277 0.288 -0.016 0.557 RESID 115 (F): -4.307 -0.458 1.052 2.579 -0.381 0.198 RESID 116 (Q): -0.910 0.216 0.324 -0.370 2.116 0.684 RESID 117 (G): -3.076 ----- ----- 0.550 ----- 0.410 RESID 118 (P): ----- 1.676 0.788 0.693 0.186 ----- RESID 119 (Q): 5.375 ----- 7.286 3.239 ----- 0.079 RESID 123 (R): ----- ----- -0.034 0.755 ----- ----- RESID 124 (H): 0.804 0.605 0.508 -2.801 0.858 -0.790 RESID 125 (W): ----- ----- -0.285 ----- ----- ----- RESID 126 (L): 0.933 -0.159 ----- -0.042 1.528 0.115 RESID 127 (K): 7.032 -0.775 0.959 1.940 -0.963 0.234 DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 97 Average Difference: -0.897 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 109 Average Difference: -0.035 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 99 Average Difference: -0.169 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 107 Average Difference: -0.103 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 91 Average Difference: -0.295 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 97 Average Difference: -0.253 +/- 0.613 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.116 1.109 RESID 15 (P): CA 63.508 63.508 62.786 0.722 RESID 15 (P): CB 32.090 32.090 29.993 2.097 RESID 16 (G): N 108.829 108.829 111.593 -2.764 RESID 16 (G): C 173.398 173.398 174.021 -0.623 RESID 16 (G): CA 45.128 45.128 44.441 0.687 RESID 16 (G): H 8.489 8.489 8.173 0.316 RESID 17 (I): N 121.763 121.763 121.822 -0.059 RESID 17 (I): HA 4.554 4.554 4.615 -0.061 RESID 17 (I): C 174.332 174.332 175.083 -0.751 RESID 17 (I): CA 58.245 58.245 57.165 1.080 RESID 17 (I): CB 38.762 38.762 37.213 1.549 RESID 17 (I): H 8.014 8.014 7.627 0.387 RESID 18 (P): C 176.437 176.437 176.169 0.268 RESID 18 (P): CA 62.667 62.667 64.005 -1.338 RESID 18 (P): CB 32.469 32.469 32.105 0.364 RESID 19 (V): N 123.849 123.849 119.771 4.078 RESID 19 (V): HA 4.550 4.550 4.397 0.153 RESID 19 (V): C 174.453 174.453 173.838 0.615 RESID 19 (V): CA 59.846 59.846 59.826 0.020 RESID 19 (V): CB 33.510 33.510 32.182 1.328 RESID 19 (V): H 8.754 8.754 8.021 0.733 RESID 20 (P): HA 5.338 5.338 4.960 0.378 RESID 20 (P): C 177.585 177.585 178.294 -0.709 RESID 20 (P): CA 62.406 62.406 62.221 0.185 RESID 20 (P): CB 32.891 32.891 32.628 0.263 RESID 21 (G): N 108.426 108.426 108.393 0.033 RESID 21 (G): C 171.443 171.443 173.783 -2.340 RESID 21 (G): CA 44.581 44.581 45.343 -0.762 RESID 21 (G): H 8.258 8.258 8.493 -0.235 RESID 22 (K): N 117.372 117.372 118.148 -0.776 RESID 22 (K): HA 4.039 4.039 3.848 0.191 RESID 22 (K): C 174.463 174.463 174.898 -0.435 RESID 22 (K): CA 55.263 55.263 57.603 -2.340 RESID 22 (K): CB 35.227 35.227 31.943 3.284 RESID 22 (K): H 8.175 8.175 8.073 0.102 RESID 23 (V): N 120.387 120.387 116.640 3.747 RESID 23 (V): HA 4.708 4.708 4.495 0.213 RESID 23 (V): C 171.873 171.873 174.137 -2.264 RESID 23 (V): CA 59.866 59.866 60.296 -0.430 RESID 23 (V): CB 35.269 35.269 35.424 -0.155 RESID 23 (V): H 8.862 8.862 8.109 0.753 RESID 24 (T): N 125.797 125.797 118.013 7.784 RESID 24 (T): HA 5.121 5.121 4.687 0.434 RESID 24 (T): C 173.407 173.407 173.464 -0.057 RESID 24 (T): CA 62.115 62.115 60.627 1.488 RESID 24 (T): CB 69.606 69.606 69.464 0.142 RESID 24 (T): H 8.859 8.859 8.226 0.633 RESID 25 (L): N 127.960 127.960 126.921 1.039 RESID 25 (L): HA 4.809 4.809 4.828 -0.019 RESID 25 (L): C 175.029 175.029 175.501 -0.472 RESID 25 (L): CA 52.623 52.623 52.364 0.259 RESID 25 (L): CB 46.242 46.242 44.633 1.609 RESID 25 (L): H 9.258 9.258 8.129 1.129 RESID 26 (Q): N 120.858 120.858 117.408 3.450 RESID 26 (Q): HA 4.482 4.482 4.563 -0.081 RESID 26 (Q): C 174.515 174.515 175.437 -0.922 RESID 26 (Q): CA 54.576 54.576 54.234 0.342 RESID 26 (Q): CB 29.516 29.516 31.619 -2.103 RESID 26 (Q): H 8.530 8.530 8.330 0.200 RESID 27 (K): N 119.583 119.583 122.125 -2.542 RESID 27 (K): HA 4.180 4.180 4.278 -0.098 RESID 27 (K): C 177.468 177.468 176.796 0.672 RESID 27 (K): CA 55.956 55.956 56.520 -0.564 RESID 27 (K): CB 34.099 34.099 32.343 1.756 RESID 27 (K): H 8.099 8.099 7.986 0.114 RESID 28 (D): N 121.439 121.439 122.526 -1.087 RESID 28 (D): HA 4.590 4.590 4.639 -0.049 RESID 28 (D): C 178.392 178.392 177.820 0.572 RESID 28 (D): CA 52.426 52.426 53.512 -1.086 RESID 28 (D): CB 41.377 41.377 42.730 -1.353 RESID 28 (D): H 8.888 8.888 8.659 0.229 RESID 29 (A): N 119.578 119.578 123.979 -4.401 RESID 29 (A): HA 4.188 4.188 4.101 0.087 RESID 29 (A): C 178.763 178.763 178.280 0.483 RESID 29 (A): CA 54.434 54.434 54.631 -0.197 RESID 29 (A): CB 18.293 18.293 18.717 -0.424 RESID 29 (A): H 8.392 8.392 8.709 -0.317 RESID 30 (Q): N 117.564 117.564 117.007 0.557 RESID 30 (Q): HA 4.399 4.399 4.381 0.018 RESID 30 (Q): C 175.168 175.168 175.646 -0.478 RESID 30 (Q): CA 55.339 55.339 55.000 0.339 RESID 30 (Q): CB 28.589 28.589 29.057 -0.468 RESID 30 (Q): H 8.353 8.353 7.845 0.508 RESID 31 (N): N 115.365 115.365 115.651 -0.286 RESID 31 (N): HA 4.315 4.315 4.393 -0.078 RESID 31 (N): C 174.043 174.043 172.866 1.177 RESID 31 (N): CA 54.303 54.303 54.700 -0.397 RESID 31 (N): CB 37.610 37.610 37.967 -0.357 RESID 31 (N): H 8.521 8.521 8.375 0.146 RESID 32 (L): N 118.660 118.660 111.560 7.100 RESID 32 (L): HA 4.900 4.900 5.196 -0.296 RESID 32 (L): C 178.117 178.117 177.649 0.468 RESID 32 (L): CA 53.957 53.957 53.292 0.665 RESID 32 (L): CB 44.774 44.774 43.641 1.133 RESID 32 (L): H 8.155 8.155 7.344 0.811 RESID 33 (I): N 116.785 116.785 114.828 1.957 RESID 33 (I): HA 4.674 4.674 4.606 0.068 RESID 33 (I): C 176.185 176.185 176.703 -0.518 RESID 33 (I): CA 62.602 62.602 61.282 1.320 RESID 33 (I): CB 39.016 39.016 39.129 -0.113 RESID 33 (I): H 11.488 11.488 8.566 2.922 RESID 34 (G): N 111.234 111.234 108.653 2.581 RESID 34 (G): C 173.993 173.993 173.254 0.739 RESID 34 (G): CA 45.980 45.980 45.125 0.855 RESID 34 (G): H 9.854 9.854 8.757 1.097 RESID 35 (I): N 111.117 111.117 114.151 -3.034 RESID 35 (I): HA 5.535 5.535 5.230 0.305 RESID 35 (I): C 175.033 175.033 174.121 0.912 RESID 35 (I): CA 58.415 58.415 57.753 0.662 RESID 35 (I): CB 41.577 41.577 41.526 0.051 RESID 35 (I): H 7.835 7.835 7.432 0.403 RESID 36 (S): N 114.908 114.908 115.192 -0.284 RESID 36 (S): HA 4.232 4.232 5.214 -0.982 RESID 36 (S): C 174.735 174.735 173.029 1.706 RESID 36 (S): CA 56.121 56.121 57.511 -1.390 RESID 36 (S): CB 66.097 66.097 65.918 0.179 RESID 36 (S): H 8.623 8.623 8.659 -0.036 RESID 37 (I): N 117.739 117.739 126.072 -8.333 RESID 37 (I): C 174.340 174.340 175.446 -1.106 RESID 37 (I): CA 59.123 59.123 59.938 -0.815 RESID 37 (I): CB 41.637 41.637 39.728 1.909 RESID 37 (I): H 9.130 9.130 8.998 0.132 RESID 38 (G): N 108.069 108.069 114.812 -6.743 RESID 38 (G): CA 44.112 44.112 44.153 -0.041 RESID 38 (G): H 8.841 8.841 8.808 0.033 RESID 39 (G): N 109.016 109.016 106.161 2.855 RESID 39 (G): C 173.956 173.956 174.785 -0.829 RESID 39 (G): H 8.187 8.187 8.246 -0.059 RESID 40 (G): N 111.783 111.783 109.346 2.437 RESID 40 (G): C 174.255 174.255 175.192 -0.937 RESID 40 (G): CA 47.098 47.098 45.383 1.715 RESID 40 (G): H 8.275 8.275 8.048 0.227 RESID 41 (A): N 123.128 123.128 119.121 4.007 RESID 41 (A): HA 4.559 4.559 3.856 0.703 RESID 41 (A): CA 51.073 51.073 53.461 -2.388 RESID 41 (A): CB 21.926 21.926 17.370 4.556 RESID 41 (A): H 8.012 8.012 8.325 -0.313 RESID 43 (Y): HA 4.549 4.549 4.299 0.250 RESID 43 (Y): CA 57.147 57.147 60.147 -3.000 RESID 43 (Y): CB 37.495 37.495 36.560 0.935 RESID 44 (C): N 119.332 119.332 117.948 1.384 RESID 44 (C): HA 4.859 4.859 4.808 0.051 RESID 44 (C): CA 57.406 57.406 56.078 1.328 RESID 44 (C): CB 27.673 27.673 27.943 -0.270 RESID 44 (C): H 7.504 7.504 7.870 -0.366 RESID 45 (P): HA 4.413 4.413 4.377 0.036 RESID 45 (P): CA 64.885 64.885 63.221 1.664 RESID 45 (P): CB 32.318 32.318 32.528 -0.210 RESID 46 (C): N 117.327 117.327 114.572 2.755 RESID 46 (C): C 172.064 172.064 174.506 -2.442 RESID 46 (C): CA 60.066 60.066 59.954 0.112 RESID 46 (C): CB 28.715 28.715 26.592 2.123 RESID 46 (C): H 7.973 7.973 8.501 -0.528 RESID 47 (L): N 124.270 124.270 118.837 5.433 RESID 47 (L): HA 4.928 4.928 4.718 0.210 RESID 47 (L): C 175.076 175.076 177.258 -2.182 RESID 47 (L): CA 53.278 53.278 53.390 -0.112 RESID 47 (L): CB 44.321 44.321 43.606 0.715 RESID 47 (L): H 8.629 8.629 8.178 0.451 RESID 48 (Y): N 119.326 119.326 115.572 3.754 RESID 48 (Y): HA 5.255 5.255 4.103 1.152 RESID 48 (Y): C 175.766 175.766 175.922 -0.156 RESID 48 (Y): CA 56.696 56.696 61.734 -5.038 RESID 48 (Y): CB 42.590 42.590 37.201 5.389 RESID 48 (Y): H 8.761 8.761 8.071 0.690 RESID 49 (I): N 120.259 120.259 121.571 -1.312 RESID 49 (I): HA 4.215 4.215 4.387 -0.172 RESID 49 (I): C 177.429 177.429 176.469 0.960 RESID 49 (I): CA 62.456 62.456 61.024 1.432 RESID 49 (I): CB 37.352 37.352 37.460 -0.108 RESID 49 (I): H 8.959 8.959 7.778 1.181 RESID 50 (V): HA 3.937 3.937 4.169 -0.232 RESID 50 (V): C 174.408 174.408 175.590 -1.182 RESID 50 (V): CA 62.259 62.259 62.552 -0.293 RESID 50 (V): CB 31.584 31.584 32.955 -1.371 RESID 51 (Q): N 116.821 116.821 117.913 -1.092 RESID 51 (Q): HA 4.103 4.103 4.493 -0.390 RESID 51 (Q): C 172.856 172.856 173.233 -0.377 RESID 51 (Q): CA 55.127 55.127 54.989 0.138 RESID 51 (Q): CB 32.376 32.376 33.054 -0.678 RESID 51 (Q): H 6.967 6.967 7.520 -0.553 RESID 52 (V): N 123.482 123.482 119.863 3.619 RESID 52 (V): HA 4.277 4.277 4.706 -0.429 RESID 52 (V): C 176.198 176.198 174.163 2.035 RESID 52 (V): CA 61.574 61.574 59.468 2.106 RESID 52 (V): CB 32.875 32.875 35.792 -2.917 RESID 52 (V): H 8.447 8.447 8.198 0.249 RESID 53 (F): N 128.296 128.296 122.785 5.511 RESID 53 (F): HA 4.400 4.400 4.855 -0.455 RESID 53 (F): C 175.299 175.299 176.159 -0.860 RESID 53 (F): CA 58.494 58.494 56.197 2.297 RESID 53 (F): CB 39.561 39.561 40.489 -0.928 RESID 53 (F): H 8.707 8.707 8.303 0.404 RESID 54 (D): N 122.696 122.696 123.227 -0.531 RESID 54 (D): HA 4.272 4.272 4.337 -0.065 RESID 54 (D): C 176.837 176.837 176.414 0.423 RESID 54 (D): CA 55.291 55.291 56.838 -1.547 RESID 54 (D): CB 41.093 41.093 41.027 0.066 RESID 54 (D): H 8.901 8.901 9.051 -0.150 RESID 55 (N): N 113.923 113.923 112.815 1.108 RESID 55 (N): HA 4.258 4.258 4.778 -0.520 RESID 55 (N): C 173.714 173.714 175.441 -1.727 RESID 55 (N): CA 54.958 54.958 53.039 1.919 RESID 55 (N): CB 37.150 37.150 39.460 -2.310 RESID 55 (N): H 9.319 9.319 8.117 1.202 RESID 56 (T): N 108.020 108.020 112.967 -4.947 RESID 56 (T): HA 5.377 5.377 4.978 0.399 RESID 56 (T): CA 59.712 59.712 59.314 0.398 RESID 56 (T): CB 69.529 69.529 70.570 -1.041 RESID 56 (T): H 7.149 7.149 7.953 -0.804 RESID 57 (P): HA 4.304 4.304 4.088 0.216 RESID 57 (P): C 180.141 180.141 178.081 2.060 RESID 57 (P): CA 66.090 66.090 65.649 0.441 RESID 57 (P): CB 33.194 33.194 31.432 1.762 RESID 58 (A): N 116.854 116.854 120.016 -3.162 RESID 58 (A): HA 4.035 4.035 4.013 0.022 RESID 58 (A): C 180.647 180.647 179.524 1.123 RESID 58 (A): CA 55.195 55.195 55.227 -0.032 RESID 58 (A): CB 18.880 18.880 18.134 0.746 RESID 58 (A): H 8.938 8.938 7.843 1.095 RESID 59 (A): N 123.250 123.250 121.069 2.181 RESID 59 (A): HA 4.030 4.030 4.175 -0.145 RESID 59 (A): C 179.852 179.852 179.933 -0.081 RESID 59 (A): CA 54.939 54.939 54.466 0.473 RESID 59 (A): CB 19.688 19.688 18.461 1.227 RESID 59 (A): H 7.658 7.658 7.430 0.228 RESID 60 (L): N 118.654 118.654 120.507 -1.853 RESID 60 (L): HA 4.026 4.026 4.099 -0.073 RESID 60 (L): C 179.238 179.238 178.423 0.815 RESID 60 (L): CA 57.261 57.261 58.202 -0.941 RESID 60 (L): CB 41.445 41.445 40.679 0.766 RESID 60 (L): H 8.636 8.636 8.523 0.113 RESID 61 (D): N 117.382 117.382 116.968 0.414 RESID 61 (D): HA 4.421 4.421 4.604 -0.183 RESID 61 (D): C 177.668 177.668 178.614 -0.946 RESID 61 (D): CA 57.087 57.087 55.700 1.387 RESID 61 (D): CB 44.478 44.478 42.243 2.235 RESID 61 (D): H 7.665 7.665 8.017 -0.352 RESID 62 (G): N 103.228 103.228 108.075 -4.847 RESID 62 (G): C 174.776 174.776 174.564 0.212 RESID 62 (G): CA 46.533 46.533 46.384 0.149 RESID 62 (G): H 7.216 7.216 8.324 -1.108 RESID 63 (T): N 117.230 117.230 112.833 4.397 RESID 63 (T): HA 3.907 3.907 3.932 -0.025 RESID 63 (T): C 175.961 175.961 173.205 2.756 RESID 63 (T): CA 66.478 66.478 62.492 3.986 RESID 63 (T): CB 68.268 68.268 66.868 1.400 RESID 63 (T): H 8.319 8.319 7.762 0.557 RESID 64 (V): N 113.826 113.826 114.361 -0.535 RESID 64 (V): HA 3.950 3.950 4.549 -0.599 RESID 64 (V): C 173.883 173.883 174.668 -0.785 RESID 64 (V): CA 60.708 60.708 59.328 1.380 RESID 64 (V): CB 33.079 33.079 30.995 2.084 RESID 64 (V): H 8.147 8.147 7.386 0.761 RESID 65 (A): N 123.521 123.521 123.439 0.082 RESID 65 (A): HA 4.414 4.414 4.337 0.077 RESID 65 (A): C 175.247 175.247 176.459 -1.212 RESID 65 (A): CA 50.440 50.440 51.113 -0.673 RESID 65 (A): CB 23.266 23.266 19.968 3.298 RESID 65 (A): H 8.633 8.633 7.682 0.951 RESID 66 (A): N 120.818 120.818 121.675 -0.857 RESID 66 (A): HA 3.720 3.720 3.939 -0.219 RESID 66 (A): C 178.411 178.411 178.171 0.240 RESID 66 (A): CA 53.016 53.016 53.806 -0.790 RESID 66 (A): CB 17.840 17.840 17.872 -0.032 RESID 66 (A): H 8.451 8.451 8.217 0.234 RESID 67 (G): N 112.260 112.260 111.836 0.424 RESID 67 (G): C 173.296 173.296 173.051 0.245 RESID 67 (G): CA 45.025 45.025 44.687 0.339 RESID 67 (G): H 9.600 9.600 8.453 1.147 RESID 68 (D): N 121.293 121.293 120.118 1.175 RESID 68 (D): HA 4.861 4.861 4.845 0.016 RESID 68 (D): C 174.937 174.937 174.478 0.459 RESID 68 (D): CA 55.641 55.641 52.867 2.774 RESID 68 (D): CB 40.696 40.696 43.762 -3.066 RESID 68 (D): H 8.043 8.043 7.675 0.368 RESID 69 (E): N 122.814 122.814 120.875 1.939 RESID 69 (E): C 177.202 177.202 176.074 1.128 RESID 69 (E): CA 54.472 54.472 54.926 -0.454 RESID 69 (E): CB 32.800 32.800 30.902 1.898 RESID 69 (E): H 8.455 8.455 8.072 0.383 RESID 70 (I): N 125.862 125.862 124.988 0.874 RESID 70 (I): HA 4.526 4.526 4.449 0.077 RESID 70 (I): C 175.035 175.035 175.252 -0.217 RESID 70 (I): CA 60.918 60.918 59.060 1.858 RESID 70 (I): CB 39.236 39.236 38.950 0.286 RESID 70 (I): H 8.619 8.619 8.143 0.476 RESID 71 (T): N 115.507 115.507 119.816 -4.309 RESID 71 (T): HA 4.513 4.513 4.049 0.464 RESID 71 (T): C 176.425 176.425 173.197 3.228 RESID 71 (T): CA 61.158 61.158 61.466 -0.308 RESID 71 (T): CB 69.604 69.604 70.066 -0.462 RESID 71 (T): H 9.242 9.242 8.868 0.374 RESID 72 (G): N 111.789 111.789 109.353 2.436 RESID 72 (G): C 170.981 170.981 171.517 -0.536 RESID 72 (G): CA 46.554 46.554 44.416 2.138 RESID 72 (G): H 7.883 7.883 7.990 -0.107 RESID 73 (V): N 119.277 119.277 122.753 -3.476 RESID 73 (V): C 175.951 175.951 175.750 0.201 RESID 73 (V): CA 60.982 60.982 60.346 0.636 RESID 73 (V): CB 36.197 36.197 34.033 2.164 RESID 73 (V): H 8.424 8.424 8.865 -0.441 RESID 74 (N): N 127.731 127.731 128.009 -0.278 RESID 74 (N): HA 4.520 4.520 4.412 0.108 RESID 74 (N): C 174.878 174.878 174.877 0.001 RESID 74 (N): CA 54.418 54.418 54.294 0.124 RESID 74 (N): CB 36.655 36.655 37.661 -1.006 RESID 74 (N): H 10.384 10.384 9.267 1.117 RESID 75 (G): N 104.633 104.633 103.597 1.036 RESID 75 (G): C 173.610 173.610 172.946 0.664 RESID 75 (G): CA 45.261 45.261 44.771 0.490 RESID 75 (G): H 8.926 8.926 8.291 0.635 RESID 76 (R): N 120.451 120.451 120.303 0.148 RESID 76 (R): HA 4.501 4.501 4.648 -0.147 RESID 76 (R): C 175.085 175.085 175.619 -0.534 RESID 76 (R): CA 54.252 54.252 54.062 0.190 RESID 76 (R): CB 31.482 31.482 31.864 -0.382 RESID 76 (R): H 7.753 7.753 7.810 -0.057 RESID 77 (S): N 116.586 116.586 117.699 -1.113 RESID 77 (S): HA 4.483 4.483 4.572 -0.090 RESID 77 (S): C 176.953 176.953 176.569 0.384 RESID 77 (S): CA 58.292 58.292 58.651 -0.359 RESID 77 (S): CB 63.643 63.643 63.750 -0.107 RESID 77 (S): H 8.555 8.555 8.758 -0.203 RESID 78 (I): N 116.618 116.618 124.626 -8.008 RESID 78 (I): HA 4.420 4.420 4.248 0.172 RESID 78 (I): C 175.072 175.072 176.828 -1.756 RESID 78 (I): CA 59.122 59.122 62.073 -2.951 RESID 78 (I): CB 36.758 36.758 37.199 -0.441 RESID 78 (I): H 7.599 7.599 8.762 -1.163 RESID 79 (K): N 123.287 123.287 122.234 1.053 RESID 79 (K): HA 4.049 4.049 4.160 -0.111 RESID 79 (K): C 178.333 178.333 177.957 0.376 RESID 79 (K): CA 58.321 58.321 58.225 0.096 RESID 79 (K): CB 31.635 31.635 32.035 -0.400 RESID 79 (K): H 7.898 7.898 7.619 0.279 RESID 80 (G): N 114.933 114.933 107.389 7.544 RESID 80 (G): C 174.385 174.385 174.620 -0.235 RESID 80 (G): CA 45.518 45.518 45.681 -0.163 RESID 80 (G): H 8.999 8.999 8.002 0.997 RESID 81 (K): N 119.403 119.403 118.900 0.503 RESID 81 (K): HA 4.043 4.043 4.617 -0.574 RESID 81 (K): C 177.064 177.064 175.113 1.951 RESID 81 (K): CA 54.722 54.722 55.138 -0.416 RESID 81 (K): CB 33.560 33.560 32.883 0.677 RESID 81 (K): H 7.845 7.845 7.930 -0.085 RESID 82 (T): N 112.066 112.066 115.340 -3.274 RESID 82 (T): HA 4.666 4.666 4.612 0.054 RESID 82 (T): C 175.955 175.955 175.287 0.668 RESID 82 (T): CA 60.438 60.438 60.940 -0.502 RESID 82 (T): CB 71.629 71.629 72.614 -0.985 RESID 82 (T): H 9.153 9.153 8.018 1.135 RESID 83 (K): N 118.730 118.730 124.580 -5.850 RESID 83 (K): HA 3.870 3.870 3.977 -0.107 RESID 83 (K): C 177.464 177.464 178.311 -0.847 RESID 83 (K): CA 60.357 60.357 59.936 0.421 RESID 83 (K): CB 31.350 31.350 31.478 -0.128 RESID 83 (K): H 8.969 8.969 8.812 0.157 RESID 84 (V): N 117.444 117.444 118.766 -1.322 RESID 84 (V): HA 3.633 3.633 3.693 -0.061 RESID 84 (V): C 178.315 178.315 177.932 0.383 RESID 84 (V): CA 66.079 66.079 65.672 0.407 RESID 84 (V): CB 32.091 32.091 30.754 1.337 RESID 84 (V): H 7.631 7.631 7.870 -0.239 RESID 85 (E): N 120.890 120.890 119.472 1.418 RESID 85 (E): HA 3.964 3.964 4.061 -0.097 RESID 85 (E): C 179.971 179.971 179.114 0.857 RESID 85 (E): CA 59.316 59.316 59.332 -0.016 RESID 85 (E): CB 30.355 30.355 29.127 1.228 RESID 85 (E): H 7.617 7.617 8.363 -0.746 RESID 86 (V): N 121.246 121.246 117.642 3.604 RESID 86 (V): HA 3.630 3.630 3.776 -0.146 RESID 86 (V): C 177.217 177.217 177.388 -0.171 RESID 86 (V): CA 66.678 66.678 65.896 0.782 RESID 86 (V): CB 31.307 31.307 30.684 0.623 RESID 86 (V): H 8.368 8.368 8.307 0.061 RESID 87 (A): N 122.148 122.148 123.183 -1.035 RESID 87 (A): HA 3.947 3.947 3.891 0.056 RESID 87 (A): C 179.545 179.545 178.984 0.561 RESID 87 (A): CA 55.851 55.851 55.626 0.225 RESID 87 (A): CB 18.491 18.491 17.974 0.517 RESID 87 (A): H 8.577 8.577 7.627 0.950 RESID 88 (K): N 117.733 117.733 119.083 -1.350 RESID 88 (K): HA 4.051 4.051 3.936 0.115 RESID 88 (K): CA 59.393 59.393 59.480 -0.087 RESID 88 (K): CB 32.058 32.058 32.304 -0.246 RESID 88 (K): H 7.854 7.854 7.605 0.249 RESID 89 (M): N 117.676 117.676 118.094 -0.418 RESID 89 (M): HA 4.048 4.048 4.047 0.001 RESID 89 (M): C 178.791 178.791 178.878 -0.087 RESID 89 (M): CA 59.128 59.128 59.373 -0.246 RESID 89 (M): CB 33.801 33.801 32.581 1.220 RESID 89 (M): H 7.759 7.759 8.018 -0.259 RESID 90 (I): N 117.305 117.305 119.335 -2.030 RESID 90 (I): HA 3.590 3.590 3.645 -0.055 RESID 90 (I): C 178.658 178.658 178.091 0.567 RESID 90 (I): CA 65.482 65.482 64.988 0.494 RESID 90 (I): CB 38.845 38.845 37.753 1.092 RESID 90 (I): H 7.972 7.972 7.922 0.050 RESID 91 (Q): N 120.935 120.935 117.978 2.957 RESID 91 (Q): HA 3.998 3.998 4.204 -0.206 RESID 91 (Q): C 178.274 178.274 178.309 -0.035 RESID 91 (Q): CA 59.151 59.151 57.169 1.982 RESID 91 (Q): CB 28.934 28.934 28.396 0.538 RESID 91 (Q): H 8.826 8.826 8.104 0.722 RESID 92 (E): N 115.213 115.213 119.913 -4.700 RESID 92 (E): HA 4.061 4.061 4.154 -0.093 RESID 92 (E): C 176.824 176.824 177.351 -0.527 RESID 92 (E): CA 58.006 58.006 57.757 0.249 RESID 92 (E): CB 29.890 29.890 30.085 -0.195 RESID 92 (E): H 8.020 8.020 8.260 -0.240 RESID 93 (V): N 119.047 119.047 118.042 1.005 RESID 93 (V): HA 3.930 3.930 4.111 -0.181 RESID 93 (V): C 176.016 176.016 174.693 1.323 RESID 93 (V): CA 63.153 63.153 62.210 0.943 RESID 93 (V): CB 32.154 32.154 32.565 -0.411 RESID 93 (V): H 7.073 7.073 7.515 -0.442 RESID 94 (K): N 128.366 128.366 124.604 3.762 RESID 94 (K): C 177.460 177.460 176.796 0.664 RESID 94 (K): CA 55.753 55.753 55.209 0.544 RESID 94 (K): CB 32.332 32.332 35.276 -2.944 RESID 94 (K): H 8.762 8.762 7.973 0.789 RESID 95 (G): N 112.528 112.528 112.765 -0.237 RESID 95 (G): C 173.468 173.468 172.735 0.733 RESID 95 (G): CA 46.243 46.243 45.581 0.662 RESID 95 (G): H 8.673 8.673 9.148 -0.475 RESID 96 (E): N 121.485 121.485 118.590 2.895 RESID 96 (E): HA 4.749 4.749 4.936 -0.187 RESID 96 (E): C 174.583 174.583 173.799 0.784 RESID 96 (E): CA 55.821 55.821 54.498 1.323 RESID 96 (E): CB 31.410 31.410 34.087 -2.677 RESID 96 (E): H 8.297 8.297 7.608 0.689 RESID 97 (V): N 120.501 120.501 112.292 8.209 RESID 97 (V): HA 4.665 4.665 4.675 -0.010 RESID 97 (V): C 173.047 173.047 173.579 -0.532 RESID 97 (V): CA 60.114 60.114 59.972 0.141 RESID 97 (V): CB 35.184 35.184 35.518 -0.334 RESID 97 (V): H 9.096 9.096 8.723 0.373 RESID 98 (T): N 125.019 125.019 118.854 6.165 RESID 98 (T): HA 4.076 4.076 4.993 -0.917 RESID 98 (T): C 173.807 173.807 173.283 0.524 RESID 98 (T): CA 61.735 61.735 61.968 -0.233 RESID 98 (T): CB 69.531 69.531 70.882 -1.351 RESID 98 (T): H 9.352 9.352 8.321 1.031 RESID 99 (I): N 128.383 128.383 122.410 5.973 RESID 99 (I): HA 4.661 4.661 4.813 -0.152 RESID 99 (I): C 174.614 174.614 174.707 -0.093 RESID 99 (I): CA 58.258 58.258 59.136 -0.878 RESID 99 (I): CB 38.528 38.528 39.391 -0.863 RESID 99 (I): H 9.329 9.329 8.898 0.431 RESID 100 (H): N 128.279 128.279 125.905 2.374 RESID 100 (H): HA 4.948 4.948 5.646 -0.698 RESID 100 (H): C 174.787 174.787 174.216 0.571 RESID 100 (H): CA 54.620 54.620 54.331 0.289 RESID 100 (H): H 8.647 8.647 8.258 0.389 RESID 101 (Y): N 121.320 121.320 123.540 -2.220 RESID 101 (Y): HA 5.947 5.947 4.452 1.495 RESID 101 (Y): C 173.769 173.769 172.713 1.056 RESID 101 (Y): CA 55.669 55.669 58.238 -2.569 RESID 101 (Y): CB 42.195 42.195 40.176 2.019 RESID 101 (Y): H 8.414 8.414 8.497 -0.083 RESID 102 (N): N 116.679 116.679 114.970 1.709 RESID 102 (N): HA 5.335 5.335 5.112 0.223 RESID 102 (N): C 175.406 175.406 172.623 2.783 RESID 102 (N): CA 51.961 51.961 53.074 -1.113 RESID 102 (N): CB 41.800 41.800 42.068 -0.268 RESID 102 (N): H 9.282 9.282 7.666 1.616 RESID 103 (K): N 124.129 124.129 117.283 6.846 RESID 103 (K): C 176.678 176.678 175.828 0.850 RESID 103 (K): CA 55.006 55.006 54.417 0.589 RESID 103 (K): H 8.949 8.949 8.113 0.836 RESID 104 (L): N 127.043 127.043 117.070 9.973 RESID 104 (L): HA 4.425 4.425 3.835 0.590 RESID 104 (L): CA 55.060 55.060 56.067 -1.007 RESID 104 (L): CB 42.559 42.559 40.978 1.581 RESID 104 (L): H 9.150 9.150 8.293 0.857 RESID 105 (Q): HA 4.315 4.315 3.981 0.334 RESID 105 (Q): C 175.070 175.070 173.958 1.112 RESID 105 (Q): CA 55.490 55.490 55.705 -0.215 RESID 105 (Q): CB 28.909 28.909 28.259 0.650 RESID 106 (A): N 125.133 125.133 125.327 -0.194 RESID 106 (A): HA 4.366 4.366 4.712 -0.346 RESID 106 (A): C 176.392 176.392 175.529 0.863 RESID 106 (A): CA 51.723 51.723 51.655 0.068 RESID 106 (A): CB 20.185 20.185 20.706 -0.520 RESID 106 (A): H 8.226 8.226 8.001 0.225 RESID 107 (D): N 122.013 122.013 119.490 2.523 RESID 107 (D): HA 4.413 4.413 4.973 -0.560 RESID 107 (D): C 175.019 175.019 174.685 0.334 RESID 107 (D): CA 55.642 55.642 52.651 2.991 RESID 107 (D): CB 41.266 41.266 42.543 -1.277 RESID 107 (D): H 8.429 8.429 8.186 0.243 RESID 108 (P): HA 4.207 4.207 4.066 0.141 RESID 108 (P): C 178.840 178.840 178.325 0.515 RESID 108 (P): CA 65.396 65.396 66.220 -0.824 RESID 108 (P): CB 32.181 32.181 31.666 0.515 RESID 109 (K): N 117.942 117.942 114.909 3.033 RESID 109 (K): HA 4.143 4.143 4.050 0.093 RESID 109 (K): C 178.099 178.099 178.918 -0.819 RESID 109 (K): CA 58.167 58.167 59.086 -0.919 RESID 109 (K): CB 31.649 31.649 31.423 0.226 RESID 109 (K): H 8.335 8.335 8.343 -0.008 RESID 110 (Q): N 119.159 119.159 117.793 1.366 RESID 110 (Q): HA 4.130 4.130 4.425 -0.295 RESID 110 (Q): C 178.298 178.298 177.843 0.455 RESID 110 (Q): CA 57.660 57.660 56.671 0.989 RESID 110 (Q): CB 28.720 28.720 29.138 -0.418 RESID 110 (Q): H 7.985 7.985 8.014 -0.029 RESID 111 (L): N 120.490 120.490 122.459 -1.969 RESID 111 (L): HA 3.877 3.877 4.196 -0.319 RESID 111 (L): C 177.729 177.729 178.402 -0.673 RESID 111 (L): CA 57.049 57.049 57.880 -0.831 RESID 111 (L): CB 41.466 41.466 41.801 -0.335 RESID 111 (L): H 7.994 7.994 8.484 -0.490 RESID 112 (E): N 118.251 118.251 118.858 -0.607 RESID 112 (E): HA 3.972 3.972 4.168 -0.196 RESID 112 (E): C 178.402 178.402 179.007 -0.605 RESID 112 (E): CA 59.056 59.056 59.300 -0.244 RESID 112 (E): CB 29.732 29.732 28.954 0.778 RESID 112 (E): H 7.760 7.760 8.188 -0.428 RESID 113 (V): N 117.229 117.229 120.672 -3.443 RESID 113 (V): HA 3.762 3.762 3.629 0.133 RESID 113 (V): C 178.107 178.107 177.559 0.548 RESID 113 (V): CA 64.791 64.791 66.354 -1.563 RESID 113 (V): CB 32.149 32.149 31.665 0.484 RESID 113 (V): H 7.437 7.437 7.388 0.049 RESID 114 (L): N 122.124 122.124 117.646 4.478 RESID 114 (L): HA 4.033 4.033 4.114 -0.081 RESID 114 (L): C 178.506 178.506 178.209 0.297 RESID 114 (L): CA 57.243 57.243 56.329 0.914 RESID 114 (L): CB 42.028 42.028 40.847 1.181 RESID 114 (L): H 7.765 7.765 7.873 -0.108 RESID 115 (F): N 115.346 115.346 118.220 -2.874 RESID 115 (F): HA 4.224 4.224 4.304 -0.080 RESID 115 (F): C 175.621 175.621 176.479 -0.858 RESID 115 (F): CA 57.537 57.537 60.516 -2.979 RESID 115 (F): CB 38.057 38.057 40.375 -2.318 RESID 115 (F): H 7.805 7.805 8.009 -0.204 RESID 116 (Q): N 119.021 119.021 115.883 3.138 RESID 116 (Q): HA 4.407 4.407 4.374 0.033 RESID 116 (Q): C 176.402 176.402 175.601 0.801 RESID 116 (Q): CA 55.521 55.521 56.515 -0.994 RESID 116 (Q): CB 29.170 29.170 31.725 -2.555 RESID 116 (Q): H 7.974 7.974 8.159 -0.185 RESID 117 (G): N 108.868 108.868 105.446 3.422 RESID 117 (G): CA 45.124 45.124 46.197 -1.073 RESID 117 (G): H 8.195 8.195 7.625 0.570 RESID 118 (P): HA 4.490 4.490 4.292 0.198 RESID 118 (P): C 176.001 176.001 175.376 0.625 RESID 118 (P): CA 63.523 63.523 64.704 -1.181 RESID 118 (P): CB 32.078 32.078 30.496 1.582 RESID 119 (Q): N 126.950 126.950 118.860 8.090 RESID 119 (Q): C 181.211 181.211 174.513 6.698 RESID 119 (Q): CA 57.416 57.416 55.600 1.816 RESID 119 (Q): H 8.079 8.079 8.041 0.038 RESID 123 (R): C 174.608 174.608 175.809 -1.201 RESID 123 (R): CA 55.099 55.099 54.254 0.845 RESID 124 (H): N 122.212 122.212 120.636 1.576 RESID 124 (H): HA 4.718 4.718 4.843 -0.125 RESID 124 (H): C 176.040 176.040 175.110 0.930 RESID 124 (H): CA 54.213 54.213 55.952 -1.739 RESID 124 (H): CB 31.164 31.164 31.125 0.039 RESID 124 (H): H 7.640 7.640 8.680 -1.040 RESID 125 (W): C 176.168 176.168 174.678 1.490 RESID 126 (L): N 121.893 121.893 119.679 2.214 RESID 126 (L): HA 4.869 4.869 4.889 -0.020 RESID 126 (L): CA 54.151 54.151 53.035 1.116 RESID 126 (L): CB 45.144 45.144 45.305 -0.161 RESID 126 (L): H 8.606 8.606 8.915 -0.309 RESID 127 (K): N 125.850 125.850 118.674 7.176 RESID 127 (K): HA 4.203 4.203 4.949 -0.746 RESID 127 (K): C 175.564 175.564 174.809 0.755 RESID 127 (K): CA 57.252 57.252 55.412 1.840 RESID 127 (K): CB 33.406 33.406 34.749 -1.343 RESID 127 (K): H 8.647 8.647 8.206 0.441 N HA C CA CB H RESID 16 (G): -2.764 ----- -0.623 0.687 ----- 0.316 RESID 17 (I): -0.059 -0.061 -0.751 1.080 1.549 0.387 RESID 18 (P): ----- ----- 0.268 -1.338 0.364 ----- RESID 19 (V): 4.078 0.153 0.615 0.020 1.328 0.733 RESID 20 (P): ----- 0.378 -0.709 0.185 0.263 ----- RESID 21 (G): 0.033 ----- -2.340 -0.762 ----- -0.235 RESID 22 (K): -0.776 0.191 -0.435 -2.340 3.284 0.102 RESID 23 (V): 3.747 0.213 -2.264 -0.430 -0.155 0.753 RESID 24 (T): 7.784 0.434 -0.057 1.488 0.142 0.633 RESID 25 (L): 1.039 -0.019 -0.472 0.259 1.609 1.129 RESID 26 (Q): 3.450 -0.081 -0.922 0.342 -2.103 0.200 RESID 27 (K): -2.542 -0.098 0.672 -0.564 1.756 0.114 RESID 28 (D): -1.087 -0.049 0.572 -1.086 -1.353 0.229 RESID 29 (A): -4.401 0.087 0.483 -0.197 -0.424 -0.317 RESID 30 (Q): 0.557 0.018 -0.478 0.339 -0.468 0.508 RESID 31 (N): -0.286 -0.078 1.177 -0.397 -0.357 0.146 RESID 32 (L): 7.100 -0.296 0.468 0.665 1.133 0.811 RESID 33 (I): 1.957 0.068 -0.518 1.320 -0.113 2.922 RESID 34 (G): 2.581 ----- 0.739 0.855 ----- 1.097 RESID 35 (I): -3.034 0.305 0.912 0.662 0.051 0.403 RESID 36 (S): -0.284 -0.982 1.706 -1.390 0.179 -0.036 RESID 37 (I): -8.333 ----- -1.106 -0.815 1.909 0.132 RESID 38 (G): -6.743 ----- ----- -0.041 ----- 0.033 RESID 39 (G): 2.855 ----- -0.829 ----- ----- -0.059 RESID 40 (G): 2.437 ----- -0.937 1.715 ----- 0.227 RESID 41 (A): 4.007 0.703 ----- -2.388 4.556 -0.313 RESID 43 (Y): ----- 0.250 ----- -3.000 0.935 ----- RESID 44 (C): 1.384 0.051 ----- 1.328 -0.270 -0.366 RESID 45 (P): ----- 0.036 ----- 1.664 -0.210 ----- RESID 46 (C): 2.755 ----- -2.442 0.112 2.123 -0.528 RESID 47 (L): 5.433 0.210 -2.182 -0.112 0.715 0.451 RESID 48 (Y): 3.754 1.152 -0.156 -5.038 5.389 0.690 RESID 49 (I): -1.312 -0.172 0.960 1.432 -0.108 1.181 RESID 50 (V): ----- -0.232 -1.182 -0.293 -1.371 ----- RESID 51 (Q): -1.092 -0.390 -0.377 0.138 -0.678 -0.553 RESID 52 (V): 3.619 -0.429 2.035 2.106 -2.917 0.249 RESID 53 (F): 5.511 -0.455 -0.860 2.297 -0.928 0.404 RESID 54 (D): -0.531 -0.065 0.423 -1.547 0.066 -0.150 RESID 55 (N): 1.108 -0.520 -1.727 1.919 -2.310 1.202 RESID 56 (T): -4.947 0.399 ----- 0.398 -1.041 -0.804 RESID 57 (P): ----- 0.216 2.060 0.441 1.762 ----- RESID 58 (A): -3.162 0.022 1.123 -0.032 0.746 1.095 RESID 59 (A): 2.181 -0.145 -0.081 0.473 1.227 0.228 RESID 60 (L): -1.853 -0.073 0.815 -0.941 0.766 0.113 RESID 61 (D): 0.414 -0.183 -0.946 1.387 2.235 -0.352 RESID 62 (G): -4.847 ----- 0.212 0.149 ----- -1.108 RESID 63 (T): 4.397 -0.025 2.756 3.986 1.400 0.557 RESID 64 (V): -0.535 -0.599 -0.785 1.380 2.084 0.761 RESID 65 (A): 0.082 0.077 -1.212 -0.673 3.298 0.951 RESID 66 (A): -0.857 -0.219 0.240 -0.790 -0.032 0.234 RESID 67 (G): 0.424 ----- 0.245 0.339 ----- 1.147 RESID 68 (D): 1.175 0.016 0.459 2.774 -3.066 0.368 RESID 69 (E): 1.939 ----- 1.128 -0.454 1.898 0.383 RESID 70 (I): 0.874 0.077 -0.217 1.858 0.286 0.476 RESID 71 (T): -4.309 0.464 3.228 -0.308 -0.462 0.374 RESID 72 (G): 2.436 ----- -0.536 2.138 ----- -0.107 RESID 73 (V): -3.476 ----- 0.201 0.636 2.164 -0.441 RESID 74 (N): -0.278 0.108 0.001 0.124 -1.006 1.117 RESID 75 (G): 1.036 ----- 0.664 0.490 ----- 0.635 RESID 76 (R): 0.148 -0.147 -0.534 0.190 -0.382 -0.057 RESID 77 (S): -1.113 -0.090 0.384 -0.359 -0.107 -0.203 RESID 78 (I): -8.008 0.172 -1.756 -2.951 -0.441 -1.163 RESID 79 (K): 1.053 -0.111 0.376 0.096 -0.400 0.279 RESID 80 (G): 7.544 ----- -0.235 -0.163 ----- 0.997 RESID 81 (K): 0.503 -0.574 1.951 -0.416 0.677 -0.085 RESID 82 (T): -3.274 0.054 0.668 -0.502 -0.985 1.135 RESID 83 (K): -5.850 -0.107 -0.847 0.421 -0.128 0.157 RESID 84 (V): -1.322 -0.061 0.383 0.407 1.337 -0.239 RESID 85 (E): 1.418 -0.097 0.857 -0.016 1.228 -0.746 RESID 86 (V): 3.604 -0.146 -0.171 0.782 0.623 0.061 RESID 87 (A): -1.035 0.056 0.561 0.225 0.517 0.950 RESID 88 (K): -1.350 0.115 ----- -0.087 -0.246 0.249 RESID 89 (M): -0.418 0.001 -0.087 -0.246 1.220 -0.259 RESID 90 (I): -2.030 -0.055 0.567 0.494 1.092 0.050 RESID 91 (Q): 2.957 -0.206 -0.035 1.982 0.538 0.722 RESID 92 (E): -4.700 -0.093 -0.527 0.249 -0.195 -0.240 RESID 93 (V): 1.005 -0.181 1.323 0.943 -0.411 -0.442 RESID 94 (K): 3.762 ----- 0.664 0.544 -2.944 0.789 RESID 95 (G): -0.237 ----- 0.733 0.662 ----- -0.475 RESID 96 (E): 2.895 -0.187 0.784 1.323 -2.677 0.689 RESID 97 (V): 8.209 -0.010 -0.532 0.141 -0.334 0.373 RESID 98 (T): 6.165 -0.917 0.524 -0.233 -1.351 1.031 RESID 99 (I): 5.973 -0.152 -0.093 -0.878 -0.863 0.431 RESID 100 (H): 2.374 -0.698 0.571 0.289 ----- 0.389 RESID 101 (Y): -2.220 1.495 1.056 -2.569 2.019 -0.083 RESID 102 (N): 1.709 0.223 2.783 -1.113 -0.268 1.616 RESID 103 (K): 6.846 ----- 0.850 0.589 ----- 0.836 RESID 104 (L): 9.973 0.590 ----- -1.007 1.581 0.857 RESID 105 (Q): ----- 0.334 1.112 -0.215 0.650 ----- RESID 106 (A): -0.194 -0.346 0.863 0.068 -0.520 0.225 RESID 107 (D): 2.523 -0.560 0.334 2.991 -1.277 0.243 RESID 108 (P): ----- 0.141 0.515 -0.824 0.515 ----- RESID 109 (K): 3.033 0.093 -0.819 -0.919 0.226 -0.008 RESID 110 (Q): 1.366 -0.295 0.455 0.989 -0.418 -0.029 RESID 111 (L): -1.969 -0.319 -0.673 -0.831 -0.335 -0.490 RESID 112 (E): -0.607 -0.196 -0.605 -0.244 0.778 -0.428 RESID 113 (V): -3.443 0.133 0.548 -1.563 0.484 0.049 RESID 114 (L): 4.478 -0.081 0.297 0.914 1.181 -0.108 RESID 115 (F): -2.874 -0.080 -0.858 -2.979 -2.318 -0.204 RESID 116 (Q): 3.138 0.033 0.801 -0.994 -2.555 -0.185 RESID 117 (G): 3.422 ----- ----- -1.073 ----- 0.570 RESID 118 (P): ----- 0.198 0.625 -1.181 1.582 ----- RESID 119 (Q): 8.090 ----- 6.698 1.816 ----- 0.038 RESID 123 (R): ----- ----- -1.201 0.845 ----- ----- RESID 124 (H): 1.576 -0.125 0.930 -1.739 0.039 -1.040 RESID 125 (W): ----- ----- 1.490 ----- ----- ----- RESID 126 (L): 2.214 -0.020 ----- 1.116 -0.161 -0.309 RESID 127 (K): 7.176 -0.746 0.755 1.840 -1.343 0.441 DATA CS_STAT_INFO N RMS: 3.720 ppm Count: 97 Average Difference: -0.878 +/- 3.634 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 109 Average Difference: -0.014 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 99 Average Difference: -0.218 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 107 Average Difference: -0.091 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 91 Average Difference: -0.259 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 97 Average Difference: -0.253 +/- 0.621 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.290 -0.065 RESID 15 (P): CA 63.508 63.508 63.672 -0.164 RESID 15 (P): CB 32.090 32.090 32.182 -0.092 RESID 16 (G): N 108.829 108.829 108.014 0.815 RESID 16 (G): C 173.398 173.398 174.731 -1.333 RESID 16 (G): CA 45.128 45.128 44.885 0.243 RESID 16 (G): H 8.489 8.489 8.434 0.055 RESID 17 (I): N 121.763 121.763 119.661 2.102 RESID 17 (I): HA 4.554 4.554 4.498 0.056 RESID 17 (I): C 174.332 174.332 175.624 -1.292 RESID 17 (I): CA 58.245 58.245 58.869 -0.624 RESID 17 (I): CB 38.762 38.762 37.226 1.536 RESID 17 (I): H 8.014 8.014 8.039 -0.025 RESID 18 (P): C 176.437 176.437 176.858 -0.421 RESID 18 (P): CA 62.667 62.667 64.543 -1.875 RESID 18 (P): CB 32.469 32.469 31.635 0.834 RESID 19 (V): N 123.849 123.849 119.260 4.589 RESID 19 (V): HA 4.550 4.550 4.300 0.250 RESID 19 (V): C 174.453 174.453 174.013 0.440 RESID 19 (V): CA 59.846 59.846 58.502 1.344 RESID 19 (V): CB 33.510 33.510 31.975 1.535 RESID 19 (V): H 8.754 8.754 7.840 0.914 RESID 20 (P): HA 5.338 5.338 4.470 0.868 RESID 20 (P): C 177.585 177.585 176.797 0.788 RESID 20 (P): CA 62.406 62.406 62.526 -0.121 RESID 20 (P): CB 32.891 32.891 31.862 1.029 RESID 21 (G): N 108.426 108.426 112.950 -4.524 RESID 21 (G): C 171.443 171.443 172.791 -1.348 RESID 21 (G): CA 44.581 44.581 44.586 -0.005 RESID 21 (G): H 8.258 8.258 8.860 -0.602 RESID 22 (K): N 117.372 117.372 126.443 -9.071 RESID 22 (K): HA 4.039 4.039 5.225 -1.186 RESID 22 (K): C 174.463 174.463 174.854 -0.391 RESID 22 (K): CA 55.263 55.263 54.451 0.812 RESID 22 (K): CB 35.227 35.227 32.817 2.410 RESID 22 (K): H 8.175 8.175 7.854 0.321 RESID 23 (V): N 120.387 120.387 117.930 2.457 RESID 23 (V): HA 4.708 4.708 4.571 0.137 RESID 23 (V): C 171.873 171.873 174.506 -2.633 RESID 23 (V): CA 59.866 59.866 60.066 -0.201 RESID 23 (V): CB 35.269 35.269 34.788 0.481 RESID 23 (V): H 8.862 8.862 7.783 1.079 RESID 24 (T): N 125.797 125.797 120.418 5.379 RESID 24 (T): HA 5.121 5.121 4.907 0.214 RESID 24 (T): C 173.407 173.407 173.674 -0.267 RESID 24 (T): CA 62.115 62.115 60.508 1.607 RESID 24 (T): CB 69.606 69.606 69.148 0.458 RESID 24 (T): H 8.859 8.859 8.367 0.492 RESID 25 (L): N 127.960 127.960 127.876 0.084 RESID 25 (L): HA 4.809 4.809 4.888 -0.079 RESID 25 (L): C 175.029 175.029 175.904 -0.875 RESID 25 (L): CA 52.623 52.623 52.470 0.153 RESID 25 (L): CB 46.242 46.242 44.436 1.806 RESID 25 (L): H 9.258 9.258 8.248 1.010 RESID 26 (Q): N 120.858 120.858 117.270 3.588 RESID 26 (Q): HA 4.482 4.482 4.583 -0.101 RESID 26 (Q): C 174.515 174.515 175.106 -0.591 RESID 26 (Q): CA 54.576 54.576 54.343 0.233 RESID 26 (Q): CB 29.516 29.516 31.982 -2.466 RESID 26 (Q): H 8.530 8.530 8.277 0.253 RESID 27 (K): N 119.583 119.583 122.275 -2.692 RESID 27 (K): HA 4.180 4.180 4.269 -0.089 RESID 27 (K): C 177.468 177.468 176.997 0.471 RESID 27 (K): CA 55.956 55.956 56.636 -0.680 RESID 27 (K): CB 34.099 34.099 32.525 1.574 RESID 27 (K): H 8.099 8.099 8.264 -0.165 RESID 28 (D): N 121.439 121.439 121.988 -0.549 RESID 28 (D): HA 4.590 4.590 4.627 -0.037 RESID 28 (D): C 178.392 178.392 177.785 0.607 RESID 28 (D): CA 52.426 52.426 53.611 -1.185 RESID 28 (D): CB 41.377 41.377 42.630 -1.253 RESID 28 (D): H 8.888 8.888 8.560 0.328 RESID 29 (A): N 119.578 119.578 123.272 -3.694 RESID 29 (A): HA 4.188 4.188 4.087 0.101 RESID 29 (A): C 178.763 178.763 178.178 0.585 RESID 29 (A): CA 54.434 54.434 54.536 -0.102 RESID 29 (A): CB 18.293 18.293 18.690 -0.397 RESID 29 (A): H 8.392 8.392 8.698 -0.306 RESID 30 (Q): N 117.564 117.564 117.633 -0.069 RESID 30 (Q): HA 4.399 4.399 4.367 0.032 RESID 30 (Q): C 175.168 175.168 175.293 -0.125 RESID 30 (Q): CA 55.339 55.339 55.042 0.297 RESID 30 (Q): CB 28.589 28.589 29.196 -0.607 RESID 30 (Q): H 8.353 8.353 7.791 0.562 RESID 31 (N): N 115.365 115.365 114.696 0.669 RESID 31 (N): HA 4.315 4.315 4.355 -0.040 RESID 31 (N): C 174.043 174.043 172.664 1.379 RESID 31 (N): CA 54.303 54.303 54.626 -0.323 RESID 31 (N): CB 37.610 37.610 37.279 0.331 RESID 31 (N): H 8.521 8.521 8.363 0.158 RESID 32 (L): N 118.660 118.660 112.089 6.571 RESID 32 (L): HA 4.900 4.900 4.891 0.009 RESID 32 (L): C 178.117 178.117 176.727 1.390 RESID 32 (L): CA 53.957 53.957 53.514 0.443 RESID 32 (L): CB 44.774 44.774 43.267 1.507 RESID 32 (L): H 8.155 8.155 7.321 0.834 RESID 33 (I): N 116.785 116.785 115.117 1.668 RESID 33 (I): HA 4.674 4.674 4.553 0.121 RESID 33 (I): C 176.185 176.185 176.627 -0.442 RESID 33 (I): CA 62.602 62.602 61.474 1.128 RESID 33 (I): CB 39.016 39.016 39.101 -0.085 RESID 33 (I): H 11.488 11.488 8.610 2.878 RESID 34 (G): N 111.234 111.234 108.371 2.863 RESID 34 (G): C 173.993 173.993 173.547 0.446 RESID 34 (G): CA 45.980 45.980 45.141 0.839 RESID 34 (G): H 9.854 9.854 8.741 1.113 RESID 35 (I): N 111.117 111.117 114.252 -3.135 RESID 35 (I): HA 5.535 5.535 5.456 0.079 RESID 35 (I): C 175.033 175.033 174.387 0.646 RESID 35 (I): CA 58.415 58.415 57.885 0.530 RESID 35 (I): CB 41.577 41.577 41.422 0.154 RESID 35 (I): H 7.835 7.835 7.525 0.310 RESID 36 (S): N 114.908 114.908 115.469 -0.561 RESID 36 (S): HA 4.232 4.232 5.052 -0.820 RESID 36 (S): C 174.735 174.735 172.939 1.796 RESID 36 (S): CA 56.121 56.121 57.266 -1.145 RESID 36 (S): CB 66.097 66.097 65.784 0.313 RESID 36 (S): H 8.623 8.623 8.177 0.446 RESID 37 (I): N 117.739 117.739 124.732 -6.993 RESID 37 (I): C 174.340 174.340 175.765 -1.425 RESID 37 (I): CA 59.123 59.123 60.210 -1.087 RESID 37 (I): CB 41.637 41.637 40.429 1.208 RESID 37 (I): H 9.130 9.130 8.556 0.574 RESID 38 (G): N 108.069 108.069 112.271 -4.202 RESID 38 (G): CA 44.112 44.112 45.189 -1.077 RESID 38 (G): H 8.841 8.841 8.111 0.730 RESID 39 (G): N 109.016 109.016 107.109 1.907 RESID 39 (G): C 173.956 173.956 174.186 -0.230 RESID 39 (G): H 8.187 8.187 8.558 -0.371 RESID 40 (G): N 111.783 111.783 112.617 -0.834 RESID 40 (G): C 174.255 174.255 173.689 0.566 RESID 40 (G): CA 47.098 47.098 44.682 2.416 RESID 40 (G): H 8.275 8.275 7.668 0.607 RESID 41 (A): N 123.128 123.128 126.442 -3.314 RESID 41 (A): HA 4.559 4.559 4.104 0.455 RESID 41 (A): CA 51.073 51.073 54.202 -3.129 RESID 41 (A): CB 21.926 21.926 19.411 2.515 RESID 41 (A): H 8.012 8.012 8.407 -0.395 RESID 43 (Y): HA 4.549 4.549 4.511 0.038 RESID 43 (Y): CA 57.147 57.147 59.771 -2.624 RESID 43 (Y): CB 37.495 37.495 40.478 -2.983 RESID 44 (C): N 119.332 119.332 116.069 3.263 RESID 44 (C): HA 4.859 4.859 4.797 0.062 RESID 44 (C): CA 57.406 57.406 56.532 0.874 RESID 44 (C): CB 27.673 27.673 27.015 0.658 RESID 44 (C): H 7.504 7.504 8.323 -0.819 RESID 45 (P): HA 4.413 4.413 4.488 -0.075 RESID 45 (P): CA 64.885 64.885 64.090 0.795 RESID 45 (P): CB 32.318 32.318 32.363 -0.045 RESID 46 (C): N 117.327 117.327 113.925 3.402 RESID 46 (C): C 172.064 172.064 173.622 -1.558 RESID 46 (C): CA 60.066 60.066 56.677 3.389 RESID 46 (C): CB 28.715 28.715 31.686 -2.971 RESID 46 (C): H 7.973 7.973 7.653 0.320 RESID 47 (L): N 124.270 124.270 115.733 8.537 RESID 47 (L): HA 4.928 4.928 4.756 0.172 RESID 47 (L): C 175.076 175.076 176.513 -1.437 RESID 47 (L): CA 53.278 53.278 54.132 -0.854 RESID 47 (L): CB 44.321 44.321 43.259 1.062 RESID 47 (L): H 8.629 8.629 8.553 0.076 RESID 48 (Y): N 119.326 119.326 115.193 4.133 RESID 48 (Y): HA 5.255 5.255 4.225 1.030 RESID 48 (Y): C 175.766 175.766 175.241 0.525 RESID 48 (Y): CA 56.696 56.696 62.175 -5.479 RESID 48 (Y): CB 42.590 42.590 38.008 4.582 RESID 48 (Y): H 8.761 8.761 9.155 -0.394 RESID 49 (I): N 120.259 120.259 120.267 -0.008 RESID 49 (I): HA 4.215 4.215 4.869 -0.654 RESID 49 (I): C 177.429 177.429 175.968 1.461 RESID 49 (I): CA 62.456 62.456 59.714 2.742 RESID 49 (I): CB 37.352 37.352 38.720 -1.368 RESID 49 (I): H 8.959 8.959 7.786 1.173 RESID 50 (V): HA 3.937 3.937 4.171 -0.234 RESID 50 (V): C 174.408 174.408 175.364 -0.956 RESID 50 (V): CA 62.259 62.259 62.664 -0.405 RESID 50 (V): CB 31.584 31.584 32.819 -1.235 RESID 51 (Q): N 116.821 116.821 116.448 0.373 RESID 51 (Q): HA 4.103 4.103 4.438 -0.335 RESID 51 (Q): C 172.856 172.856 172.948 -0.092 RESID 51 (Q): CA 55.127 55.127 55.077 0.050 RESID 51 (Q): CB 32.376 32.376 32.685 -0.309 RESID 51 (Q): H 6.967 6.967 7.481 -0.514 RESID 52 (V): N 123.482 123.482 119.386 4.096 RESID 52 (V): HA 4.277 4.277 4.916 -0.639 RESID 52 (V): C 176.198 176.198 174.094 2.104 RESID 52 (V): CA 61.574 61.574 59.977 1.597 RESID 52 (V): CB 32.875 32.875 35.873 -2.998 RESID 52 (V): H 8.447 8.447 8.185 0.262 RESID 53 (F): N 128.296 128.296 122.876 5.420 RESID 53 (F): HA 4.400 4.400 4.816 -0.416 RESID 53 (F): C 175.299 175.299 176.179 -0.880 RESID 53 (F): CA 58.494 58.494 57.093 1.401 RESID 53 (F): CB 39.561 39.561 41.068 -1.506 RESID 53 (F): H 8.707 8.707 8.574 0.133 RESID 54 (D): N 122.696 122.696 123.740 -1.044 RESID 54 (D): HA 4.272 4.272 4.282 -0.010 RESID 54 (D): C 176.837 176.837 176.679 0.158 RESID 54 (D): CA 55.291 55.291 57.154 -1.863 RESID 54 (D): CB 41.093 41.093 41.045 0.048 RESID 54 (D): H 8.901 8.901 9.040 -0.139 RESID 55 (N): N 113.923 113.923 112.985 0.938 RESID 55 (N): HA 4.258 4.258 4.750 -0.492 RESID 55 (N): C 173.714 173.714 175.034 -1.320 RESID 55 (N): CA 54.958 54.958 52.953 2.005 RESID 55 (N): CB 37.150 37.150 39.419 -2.269 RESID 55 (N): H 9.319 9.319 8.067 1.252 RESID 56 (T): N 108.020 108.020 113.145 -5.125 RESID 56 (T): HA 5.377 5.377 4.883 0.494 RESID 56 (T): CA 59.712 59.712 59.533 0.179 RESID 56 (T): CB 69.529 69.529 69.998 -0.469 RESID 56 (T): H 7.149 7.149 7.826 -0.677 RESID 57 (P): HA 4.304 4.304 4.062 0.242 RESID 57 (P): C 180.141 180.141 178.080 2.061 RESID 57 (P): CA 66.090 66.090 65.671 0.419 RESID 57 (P): CB 33.194 33.194 31.382 1.812 RESID 58 (A): N 116.854 116.854 120.118 -3.264 RESID 58 (A): HA 4.035 4.035 4.038 -0.003 RESID 58 (A): C 180.647 180.647 179.518 1.129 RESID 58 (A): CA 55.195 55.195 55.297 -0.102 RESID 58 (A): CB 18.880 18.880 18.162 0.718 RESID 58 (A): H 8.938 8.938 7.837 1.101 RESID 59 (A): N 123.250 123.250 121.184 2.066 RESID 59 (A): HA 4.030 4.030 4.215 -0.185 RESID 59 (A): C 179.852 179.852 179.986 -0.134 RESID 59 (A): CA 54.939 54.939 54.448 0.491 RESID 59 (A): CB 19.688 19.688 18.486 1.202 RESID 59 (A): H 7.658 7.658 7.525 0.133 RESID 60 (L): N 118.654 118.654 120.267 -1.613 RESID 60 (L): HA 4.026 4.026 4.104 -0.078 RESID 60 (L): C 179.238 179.238 178.368 0.870 RESID 60 (L): CA 57.261 57.261 58.197 -0.936 RESID 60 (L): CB 41.445 41.445 40.727 0.718 RESID 60 (L): H 8.636 8.636 8.519 0.117 RESID 61 (D): N 117.382 117.382 117.191 0.191 RESID 61 (D): HA 4.421 4.421 4.612 -0.191 RESID 61 (D): C 177.668 177.668 178.602 -0.934 RESID 61 (D): CA 57.087 57.087 55.760 1.327 RESID 61 (D): CB 44.478 44.478 42.297 2.182 RESID 61 (D): H 7.665 7.665 7.969 -0.304 RESID 62 (G): N 103.228 103.228 107.476 -4.248 RESID 62 (G): C 174.776 174.776 174.311 0.465 RESID 62 (G): CA 46.533 46.533 46.605 -0.072 RESID 62 (G): H 7.216 7.216 8.432 -1.216 RESID 63 (T): N 117.230 117.230 112.538 4.692 RESID 63 (T): HA 3.907 3.907 3.853 0.054 RESID 63 (T): C 175.961 175.961 173.447 2.514 RESID 63 (T): CA 66.478 66.478 62.610 3.868 RESID 63 (T): CB 68.268 68.268 66.275 1.993 RESID 63 (T): H 8.319 8.319 7.578 0.741 RESID 64 (V): N 113.826 113.826 113.491 0.335 RESID 64 (V): HA 3.950 3.950 4.853 -0.903 RESID 64 (V): C 173.883 173.883 174.734 -0.851 RESID 64 (V): CA 60.708 60.708 59.907 0.800 RESID 64 (V): CB 33.079 33.079 31.685 1.394 RESID 64 (V): H 8.147 8.147 7.437 0.710 RESID 65 (A): N 123.521 123.521 123.925 -0.404 RESID 65 (A): HA 4.414 4.414 4.412 0.002 RESID 65 (A): C 175.247 175.247 176.590 -1.343 RESID 65 (A): CA 50.440 50.440 51.007 -0.567 RESID 65 (A): CB 23.266 23.266 20.285 2.981 RESID 65 (A): H 8.633 8.633 7.737 0.896 RESID 66 (A): N 120.818 120.818 121.965 -1.147 RESID 66 (A): HA 3.720 3.720 3.956 -0.236 RESID 66 (A): C 178.411 178.411 178.026 0.385 RESID 66 (A): CA 53.016 53.016 53.918 -0.902 RESID 66 (A): CB 17.840 17.840 17.711 0.129 RESID 66 (A): H 8.451 8.451 8.323 0.128 RESID 67 (G): N 112.260 112.260 113.141 -0.881 RESID 67 (G): C 173.296 173.296 173.759 -0.463 RESID 67 (G): CA 45.025 45.025 44.737 0.288 RESID 67 (G): H 9.600 9.600 8.487 1.113 RESID 68 (D): N 121.293 121.293 120.219 1.074 RESID 68 (D): HA 4.861 4.861 4.841 0.020 RESID 68 (D): C 174.937 174.937 174.330 0.607 RESID 68 (D): CA 55.641 55.641 53.415 2.226 RESID 68 (D): CB 40.696 40.696 42.986 -2.290 RESID 68 (D): H 8.043 8.043 7.694 0.349 RESID 69 (E): N 122.814 122.814 118.943 3.871 RESID 69 (E): C 177.202 177.202 175.436 1.766 RESID 69 (E): CA 54.472 54.472 54.674 -0.202 RESID 69 (E): CB 32.800 32.800 34.156 -1.356 RESID 69 (E): H 8.455 8.455 7.852 0.603 RESID 70 (I): N 125.862 125.862 124.467 1.395 RESID 70 (I): HA 4.526 4.526 4.477 0.049 RESID 70 (I): C 175.035 175.035 175.193 -0.158 RESID 70 (I): CA 60.918 60.918 60.743 0.175 RESID 70 (I): CB 39.236 39.236 39.407 -0.171 RESID 70 (I): H 8.619 8.619 8.305 0.314 RESID 71 (T): N 115.507 115.507 119.689 -4.182 RESID 71 (T): HA 4.513 4.513 4.181 0.332 RESID 71 (T): C 176.425 176.425 174.085 2.340 RESID 71 (T): CA 61.158 61.158 61.121 0.037 RESID 71 (T): CB 69.604 69.604 69.463 0.141 RESID 71 (T): H 9.242 9.242 8.915 0.327 RESID 72 (G): N 111.789 111.789 109.020 2.769 RESID 72 (G): C 170.981 170.981 171.393 -0.412 RESID 72 (G): CA 46.554 46.554 45.417 1.137 RESID 72 (G): H 7.883 7.883 7.562 0.321 RESID 73 (V): N 119.277 119.277 122.365 -3.088 RESID 73 (V): C 175.951 175.951 175.620 0.331 RESID 73 (V): CA 60.982 60.982 59.532 1.450 RESID 73 (V): CB 36.197 36.197 33.725 2.472 RESID 73 (V): H 8.424 8.424 8.870 -0.446 RESID 74 (N): N 127.731 127.731 128.106 -0.375 RESID 74 (N): HA 4.520 4.520 4.460 0.060 RESID 74 (N): C 174.878 174.878 175.123 -0.245 RESID 74 (N): CA 54.418 54.418 54.492 -0.074 RESID 74 (N): CB 36.655 36.655 36.888 -0.233 RESID 74 (N): H 10.384 10.384 9.547 0.837 RESID 75 (G): N 104.633 104.633 103.782 0.851 RESID 75 (G): C 173.610 173.610 173.503 0.107 RESID 75 (G): CA 45.261 45.261 44.945 0.316 RESID 75 (G): H 8.926 8.926 8.717 0.209 RESID 76 (R): N 120.451 120.451 121.576 -1.125 RESID 76 (R): HA 4.501 4.501 4.636 -0.135 RESID 76 (R): C 175.085 175.085 175.539 -0.454 RESID 76 (R): CA 54.252 54.252 54.559 -0.307 RESID 76 (R): CB 31.482 31.482 31.466 0.016 RESID 76 (R): H 7.753 7.753 7.972 -0.219 RESID 77 (S): N 116.586 116.586 117.888 -1.302 RESID 77 (S): HA 4.483 4.483 4.531 -0.048 RESID 77 (S): C 176.953 176.953 175.346 1.607 RESID 77 (S): CA 58.292 58.292 59.399 -1.107 RESID 77 (S): CB 63.643 63.643 63.673 -0.030 RESID 77 (S): H 8.555 8.555 8.667 -0.112 RESID 78 (I): N 116.618 116.618 116.455 0.163 RESID 78 (I): HA 4.420 4.420 4.344 0.076 RESID 78 (I): C 175.072 175.072 175.762 -0.690 RESID 78 (I): CA 59.122 59.122 59.627 -0.505 RESID 78 (I): CB 36.758 36.758 37.722 -0.964 RESID 78 (I): H 7.599 7.599 7.696 -0.097 RESID 79 (K): N 123.287 123.287 122.332 0.955 RESID 79 (K): HA 4.049 4.049 4.089 -0.040 RESID 79 (K): C 178.333 178.333 176.455 1.878 RESID 79 (K): CA 58.321 58.321 56.616 1.705 RESID 79 (K): CB 31.635 31.635 30.015 1.620 RESID 79 (K): H 7.898 7.898 8.041 -0.143 RESID 80 (G): N 114.933 114.933 113.624 1.309 RESID 80 (G): C 174.385 174.385 174.234 0.151 RESID 80 (G): CA 45.518 45.518 45.403 0.115 RESID 80 (G): H 8.999 8.999 8.139 0.860 RESID 81 (K): N 119.403 119.403 122.282 -2.879 RESID 81 (K): HA 4.043 4.043 4.651 -0.608 RESID 81 (K): C 177.064 177.064 175.730 1.334 RESID 81 (K): CA 54.722 54.722 55.204 -0.482 RESID 81 (K): CB 33.560 33.560 33.708 -0.148 RESID 81 (K): H 7.845 7.845 7.738 0.107 RESID 82 (T): N 112.066 112.066 115.517 -3.451 RESID 82 (T): HA 4.666 4.666 4.610 0.056 RESID 82 (T): C 175.955 175.955 175.078 0.877 RESID 82 (T): CA 60.438 60.438 61.020 -0.583 RESID 82 (T): CB 71.629 71.629 72.638 -1.009 RESID 82 (T): H 9.153 9.153 7.747 1.406 RESID 83 (K): N 118.730 118.730 125.402 -6.672 RESID 83 (K): HA 3.870 3.870 3.825 0.045 RESID 83 (K): C 177.464 177.464 177.816 -0.352 RESID 83 (K): CA 60.357 60.357 60.174 0.183 RESID 83 (K): CB 31.350 31.350 31.377 -0.026 RESID 83 (K): H 8.969 8.969 8.845 0.124 RESID 84 (V): N 117.444 117.444 118.552 -1.108 RESID 84 (V): HA 3.633 3.633 3.639 -0.006 RESID 84 (V): C 178.315 178.315 177.690 0.625 RESID 84 (V): CA 66.079 66.079 65.610 0.469 RESID 84 (V): CB 32.091 32.091 31.546 0.545 RESID 84 (V): H 7.631 7.631 8.141 -0.510 RESID 85 (E): N 120.890 120.890 119.102 1.788 RESID 85 (E): HA 3.964 3.964 4.115 -0.151 RESID 85 (E): C 179.971 179.971 178.748 1.223 RESID 85 (E): CA 59.316 59.316 59.159 0.157 RESID 85 (E): CB 30.355 30.355 29.816 0.539 RESID 85 (E): H 7.617 7.617 7.630 -0.013 RESID 86 (V): N 121.246 121.246 117.704 3.542 RESID 86 (V): HA 3.630 3.630 3.861 -0.231 RESID 86 (V): C 177.217 177.217 177.854 -0.637 RESID 86 (V): CA 66.678 66.678 65.771 0.907 RESID 86 (V): CB 31.307 31.307 31.415 -0.108 RESID 86 (V): H 8.368 8.368 8.130 0.238 RESID 87 (A): N 122.148 122.148 122.835 -0.687 RESID 87 (A): HA 3.947 3.947 3.934 0.013 RESID 87 (A): C 179.545 179.545 179.052 0.493 RESID 87 (A): CA 55.851 55.851 55.599 0.252 RESID 87 (A): CB 18.491 18.491 17.943 0.548 RESID 87 (A): H 8.577 8.577 8.713 -0.136 RESID 88 (K): N 117.733 117.733 119.012 -1.279 RESID 88 (K): HA 4.051 4.051 3.993 0.058 RESID 88 (K): CA 59.393 59.393 59.287 0.106 RESID 88 (K): CB 32.058 32.058 32.307 -0.249 RESID 88 (K): H 7.854 7.854 7.369 0.485 RESID 89 (M): N 117.676 117.676 118.442 -0.766 RESID 89 (M): HA 4.048 4.048 4.025 0.023 RESID 89 (M): C 178.791 178.791 178.941 -0.150 RESID 89 (M): CA 59.128 59.128 59.364 -0.236 RESID 89 (M): CB 33.801 33.801 32.591 1.210 RESID 89 (M): H 7.759 7.759 8.293 -0.534 RESID 90 (I): N 117.305 117.305 119.548 -2.243 RESID 90 (I): HA 3.590 3.590 3.595 -0.005 RESID 90 (I): C 178.658 178.658 177.746 0.912 RESID 90 (I): CA 65.482 65.482 65.694 -0.212 RESID 90 (I): CB 38.845 38.845 37.858 0.987 RESID 90 (I): H 7.972 7.972 8.451 -0.479 RESID 91 (Q): N 120.935 120.935 118.942 1.993 RESID 91 (Q): HA 3.998 3.998 4.185 -0.187 RESID 91 (Q): C 178.274 178.274 178.142 0.132 RESID 91 (Q): CA 59.151 59.151 58.094 1.057 RESID 91 (Q): CB 28.934 28.934 28.634 0.300 RESID 91 (Q): H 8.826 8.826 8.119 0.707 RESID 92 (E): N 115.213 115.213 121.185 -5.972 RESID 92 (E): HA 4.061 4.061 4.044 0.017 RESID 92 (E): C 176.824 176.824 179.129 -2.305 RESID 92 (E): CA 58.006 58.006 59.470 -1.464 RESID 92 (E): CB 29.890 29.890 29.759 0.132 RESID 92 (E): H 8.020 8.020 8.522 -0.502 RESID 93 (V): N 119.047 119.047 113.998 5.049 RESID 93 (V): HA 3.930 3.930 3.809 0.121 RESID 93 (V): C 176.016 176.016 176.058 -0.042 RESID 93 (V): CA 63.153 63.153 64.529 -1.376 RESID 93 (V): CB 32.154 32.154 31.562 0.591 RESID 93 (V): H 7.073 7.073 7.473 -0.400 RESID 94 (K): N 128.366 128.366 117.911 10.455 RESID 94 (K): C 177.460 177.460 177.618 -0.158 RESID 94 (K): CA 55.753 55.753 57.122 -1.369 RESID 94 (K): CB 32.332 32.332 31.933 0.399 RESID 94 (K): H 8.762 8.762 7.272 1.490 RESID 95 (G): N 112.528 112.528 109.200 3.328 RESID 95 (G): C 173.468 173.468 173.739 -0.271 RESID 95 (G): CA 46.243 46.243 45.562 0.680 RESID 95 (G): H 8.673 8.673 8.954 -0.281 RESID 96 (E): N 121.485 121.485 121.853 -0.368 RESID 96 (E): HA 4.749 4.749 5.159 -0.410 RESID 96 (E): C 174.583 174.583 174.771 -0.188 RESID 96 (E): CA 55.821 55.821 54.442 1.379 RESID 96 (E): CB 31.410 31.410 33.783 -2.373 RESID 96 (E): H 8.297 8.297 8.025 0.272 RESID 97 (V): N 120.501 120.501 113.962 6.539 RESID 97 (V): HA 4.665 4.665 5.084 -0.419 RESID 97 (V): C 173.047 173.047 174.252 -1.205 RESID 97 (V): CA 60.114 60.114 60.192 -0.078 RESID 97 (V): CB 35.184 35.184 35.571 -0.387 RESID 97 (V): H 9.096 9.096 8.655 0.441 RESID 98 (T): N 125.019 125.019 120.294 4.725 RESID 98 (T): HA 4.076 4.076 5.193 -1.117 RESID 98 (T): C 173.807 173.807 173.850 -0.043 RESID 98 (T): CA 61.735 61.735 61.951 -0.216 RESID 98 (T): CB 69.531 69.531 70.972 -1.441 RESID 98 (T): H 9.352 9.352 9.150 0.202 RESID 99 (I): N 128.383 128.383 122.854 5.529 RESID 99 (I): HA 4.661 4.661 4.816 -0.155 RESID 99 (I): C 174.614 174.614 174.692 -0.078 RESID 99 (I): CA 58.258 58.258 59.096 -0.838 RESID 99 (I): CB 38.528 38.528 39.710 -1.182 RESID 99 (I): H 9.329 9.329 8.882 0.447 RESID 100 (H): N 128.279 128.279 124.256 4.023 RESID 100 (H): HA 4.948 4.948 5.330 -0.382 RESID 100 (H): C 174.787 174.787 173.889 0.898 RESID 100 (H): CA 54.620 54.620 55.580 -0.960 RESID 100 (H): H 8.647 8.647 8.356 0.291 RESID 101 (Y): N 121.320 121.320 125.848 -4.528 RESID 101 (Y): HA 5.947 5.947 4.685 1.262 RESID 101 (Y): C 173.769 173.769 172.863 0.906 RESID 101 (Y): CA 55.669 55.669 58.475 -2.806 RESID 101 (Y): CB 42.195 42.195 40.721 1.474 RESID 101 (Y): H 8.414 8.414 9.386 -0.972 RESID 102 (N): N 116.679 116.679 117.014 -0.335 RESID 102 (N): HA 5.335 5.335 5.000 0.335 RESID 102 (N): C 175.406 175.406 173.686 1.720 RESID 102 (N): CA 51.961 51.961 52.501 -0.540 RESID 102 (N): CB 41.800 41.800 40.818 0.982 RESID 102 (N): H 9.282 9.282 7.773 1.509 RESID 103 (K): N 124.129 124.129 119.291 4.838 RESID 103 (K): C 176.678 176.678 175.083 1.595 RESID 103 (K): CA 55.006 55.006 54.589 0.417 RESID 103 (K): H 8.949 8.949 8.416 0.533 RESID 104 (L): N 127.043 127.043 113.436 13.607 RESID 104 (L): HA 4.425 4.425 4.521 -0.096 RESID 104 (L): CA 55.060 55.060 55.091 -0.031 RESID 104 (L): CB 42.559 42.559 43.934 -1.375 RESID 104 (L): H 9.150 9.150 7.383 1.767 RESID 105 (Q): HA 4.315 4.315 4.544 -0.229 RESID 105 (Q): C 175.070 175.070 176.384 -1.314 RESID 105 (Q): CA 55.490 55.490 54.703 0.787 RESID 105 (Q): CB 28.909 28.909 29.803 -0.894 RESID 106 (A): N 125.133 125.133 122.726 2.407 RESID 106 (A): HA 4.366 4.366 3.936 0.430 RESID 106 (A): C 176.392 176.392 176.494 -0.102 RESID 106 (A): CA 51.723 51.723 53.239 -1.516 RESID 106 (A): CB 20.185 20.185 17.436 2.749 RESID 106 (A): H 8.226 8.226 8.244 -0.018 RESID 107 (D): N 122.013 122.013 120.543 1.470 RESID 107 (D): HA 4.413 4.413 5.005 -0.592 RESID 107 (D): C 175.019 175.019 174.296 0.723 RESID 107 (D): CA 55.642 55.642 51.810 3.832 RESID 107 (D): CB 41.266 41.266 42.418 -1.152 RESID 107 (D): H 8.429 8.429 7.965 0.464 RESID 108 (P): HA 4.207 4.207 3.970 0.237 RESID 108 (P): C 178.840 178.840 178.227 0.613 RESID 108 (P): CA 65.396 65.396 65.749 -0.353 RESID 108 (P): CB 32.181 32.181 32.096 0.084 RESID 109 (K): N 117.942 117.942 115.604 2.338 RESID 109 (K): HA 4.143 4.143 3.969 0.174 RESID 109 (K): C 178.099 178.099 179.296 -1.197 RESID 109 (K): CA 58.167 58.167 59.127 -0.960 RESID 109 (K): CB 31.649 31.649 31.393 0.256 RESID 109 (K): H 8.335 8.335 7.711 0.624 RESID 110 (Q): N 119.159 119.159 118.472 0.687 RESID 110 (Q): HA 4.130 4.130 4.286 -0.156 RESID 110 (Q): C 178.298 178.298 178.223 0.075 RESID 110 (Q): CA 57.660 57.660 57.088 0.572 RESID 110 (Q): CB 28.720 28.720 28.449 0.271 RESID 110 (Q): H 7.985 7.985 8.153 -0.168 RESID 111 (L): N 120.490 120.490 123.342 -2.852 RESID 111 (L): HA 3.877 3.877 4.450 -0.573 RESID 111 (L): C 177.729 177.729 178.822 -1.093 RESID 111 (L): CA 57.049 57.049 58.347 -1.298 RESID 111 (L): CB 41.466 41.466 41.737 -0.271 RESID 111 (L): H 7.994 7.994 8.502 -0.508 RESID 112 (E): N 118.251 118.251 117.117 1.134 RESID 112 (E): HA 3.972 3.972 4.214 -0.242 RESID 112 (E): C 178.402 178.402 177.914 0.488 RESID 112 (E): CA 59.056 59.056 58.873 0.183 RESID 112 (E): CB 29.732 29.732 29.233 0.499 RESID 112 (E): H 7.760 7.760 7.733 0.027 RESID 113 (V): N 117.229 117.229 117.834 -0.605 RESID 113 (V): HA 3.762 3.762 3.837 -0.075 RESID 113 (V): C 178.107 178.107 178.482 -0.375 RESID 113 (V): CA 64.791 64.791 65.290 -0.499 RESID 113 (V): CB 32.149 32.149 32.073 0.076 RESID 113 (V): H 7.437 7.437 7.328 0.109 RESID 114 (L): N 122.124 122.124 119.897 2.227 RESID 114 (L): HA 4.033 4.033 4.219 -0.186 RESID 114 (L): C 178.506 178.506 178.225 0.281 RESID 114 (L): CA 57.243 57.243 57.255 -0.012 RESID 114 (L): CB 42.028 42.028 41.973 0.055 RESID 114 (L): H 7.765 7.765 8.378 -0.613 RESID 115 (F): N 115.346 115.346 117.174 -1.828 RESID 115 (F): HA 4.224 4.224 4.551 -0.327 RESID 115 (F): C 175.621 175.621 175.448 0.173 RESID 115 (F): CA 57.537 57.537 56.984 0.553 RESID 115 (F): CB 38.057 38.057 39.282 -1.225 RESID 115 (F): H 7.805 7.805 7.815 -0.010 RESID 116 (Q): N 119.021 119.021 119.540 -0.519 RESID 116 (Q): HA 4.407 4.407 4.269 0.138 RESID 116 (Q): C 176.402 176.402 175.813 0.589 RESID 116 (Q): CA 55.521 55.521 56.182 -0.661 RESID 116 (Q): CB 29.170 29.170 28.566 0.604 RESID 116 (Q): H 7.974 7.974 7.473 0.501 RESID 117 (G): N 108.868 108.868 106.519 2.349 RESID 117 (G): CA 45.124 45.124 44.967 0.157 RESID 117 (G): H 8.195 8.195 7.436 0.759 RESID 118 (P): HA 4.490 4.490 4.096 0.394 RESID 118 (P): C 176.001 176.001 175.569 0.432 RESID 118 (P): CA 63.523 63.523 63.535 -0.012 RESID 118 (P): CB 32.078 32.078 31.657 0.421 RESID 119 (Q): N 126.950 126.950 124.324 2.626 RESID 119 (Q): C 181.211 181.211 175.437 5.774 RESID 119 (Q): CA 57.416 57.416 54.383 3.034 RESID 119 (Q): H 8.079 8.079 8.194 -0.115 RESID 123 (R): C 174.608 174.608 174.679 -0.071 RESID 123 (R): CA 55.099 55.099 55.017 0.082 RESID 124 (H): N 122.212 122.212 119.721 2.491 RESID 124 (H): HA 4.718 4.718 4.311 0.407 RESID 124 (H): C 176.040 176.040 174.302 1.738 RESID 124 (H): CA 54.213 54.213 56.564 -2.351 RESID 124 (H): CB 31.164 31.164 29.651 1.514 RESID 124 (H): H 7.640 7.640 8.804 -1.164 RESID 125 (W): C 176.168 176.168 174.843 1.325 RESID 126 (L): N 121.893 121.893 124.536 -2.643 RESID 126 (L): HA 4.869 4.869 4.844 0.025 RESID 126 (L): CA 54.151 54.151 53.382 0.769 RESID 126 (L): CB 45.144 45.144 45.271 -0.127 RESID 126 (L): H 8.606 8.606 8.335 0.271 RESID 127 (K): N 125.850 125.850 120.376 5.474 RESID 127 (K): HA 4.203 4.203 4.928 -0.725 RESID 127 (K): C 175.564 175.564 174.312 1.252 RESID 127 (K): CA 57.252 57.252 55.498 1.754 RESID 127 (K): CB 33.406 33.406 34.733 -1.327 RESID 127 (K): H 8.647 8.647 8.166 0.481 N HA C CA CB H RESID 16 (G): 0.815 ----- -1.333 0.243 ----- 0.055 RESID 17 (I): 2.102 0.056 -1.292 -0.624 1.536 -0.025 RESID 18 (P): ----- ----- -0.421 -1.875 0.834 ----- RESID 19 (V): 4.589 0.250 0.440 1.344 1.535 0.914 RESID 20 (P): ----- 0.868 0.788 -0.121 1.029 ----- RESID 21 (G): -4.524 ----- -1.348 -0.005 ----- -0.602 RESID 22 (K): -9.071 -1.186 -0.391 0.812 2.410 0.321 RESID 23 (V): 2.457 0.137 -2.633 -0.201 0.481 1.079 RESID 24 (T): 5.379 0.214 -0.267 1.607 0.458 0.492 RESID 25 (L): 0.084 -0.079 -0.875 0.153 1.806 1.010 RESID 26 (Q): 3.588 -0.101 -0.591 0.233 -2.466 0.253 RESID 27 (K): -2.692 -0.089 0.471 -0.680 1.574 -0.165 RESID 28 (D): -0.549 -0.037 0.607 -1.185 -1.253 0.328 RESID 29 (A): -3.694 0.101 0.585 -0.102 -0.397 -0.306 RESID 30 (Q): -0.069 0.032 -0.125 0.297 -0.607 0.562 RESID 31 (N): 0.669 -0.040 1.379 -0.323 0.331 0.158 RESID 32 (L): 6.571 0.009 1.390 0.443 1.507 0.834 RESID 33 (I): 1.668 0.121 -0.442 1.128 -0.085 2.878 RESID 34 (G): 2.863 ----- 0.446 0.839 ----- 1.113 RESID 35 (I): -3.135 0.079 0.646 0.530 0.154 0.310 RESID 36 (S): -0.561 -0.820 1.796 -1.145 0.313 0.446 RESID 37 (I): -6.993 ----- -1.425 -1.087 1.208 0.574 RESID 38 (G): -4.202 ----- ----- -1.077 ----- 0.730 RESID 39 (G): 1.907 ----- -0.230 ----- ----- -0.371 RESID 40 (G): -0.834 ----- 0.566 2.416 ----- 0.607 RESID 41 (A): -3.314 0.455 ----- -3.129 2.515 -0.395 RESID 43 (Y): ----- 0.038 ----- -2.624 -2.983 ----- RESID 44 (C): 3.263 0.062 ----- 0.874 0.658 -0.819 RESID 45 (P): ----- -0.075 ----- 0.795 -0.045 ----- RESID 46 (C): 3.402 ----- -1.558 3.389 -2.971 0.320 RESID 47 (L): 8.537 0.172 -1.437 -0.854 1.062 0.076 RESID 48 (Y): 4.133 1.030 0.525 -5.479 4.582 -0.394 RESID 49 (I): -0.008 -0.654 1.461 2.742 -1.368 1.173 RESID 50 (V): ----- -0.234 -0.956 -0.405 -1.235 ----- RESID 51 (Q): 0.373 -0.335 -0.092 0.050 -0.309 -0.514 RESID 52 (V): 4.096 -0.639 2.104 1.597 -2.998 0.262 RESID 53 (F): 5.420 -0.416 -0.880 1.401 -1.506 0.133 RESID 54 (D): -1.044 -0.010 0.158 -1.863 0.048 -0.139 RESID 55 (N): 0.938 -0.492 -1.320 2.005 -2.269 1.252 RESID 56 (T): -5.125 0.494 ----- 0.179 -0.469 -0.677 RESID 57 (P): ----- 0.242 2.061 0.419 1.812 ----- RESID 58 (A): -3.264 -0.003 1.129 -0.102 0.718 1.101 RESID 59 (A): 2.066 -0.185 -0.134 0.491 1.202 0.133 RESID 60 (L): -1.613 -0.078 0.870 -0.936 0.718 0.117 RESID 61 (D): 0.191 -0.191 -0.934 1.327 2.182 -0.304 RESID 62 (G): -4.248 ----- 0.465 -0.072 ----- -1.216 RESID 63 (T): 4.692 0.054 2.514 3.868 1.993 0.741 RESID 64 (V): 0.335 -0.903 -0.851 0.800 1.394 0.710 RESID 65 (A): -0.404 0.002 -1.343 -0.567 2.981 0.896 RESID 66 (A): -1.147 -0.236 0.385 -0.902 0.129 0.128 RESID 67 (G): -0.881 ----- -0.463 0.288 ----- 1.113 RESID 68 (D): 1.074 0.020 0.607 2.226 -2.290 0.349 RESID 69 (E): 3.871 ----- 1.766 -0.202 -1.356 0.603 RESID 70 (I): 1.395 0.049 -0.158 0.175 -0.171 0.314 RESID 71 (T): -4.182 0.332 2.340 0.037 0.141 0.327 RESID 72 (G): 2.769 ----- -0.412 1.137 ----- 0.321 RESID 73 (V): -3.088 ----- 0.331 1.450 2.472 -0.446 RESID 74 (N): -0.375 0.060 -0.245 -0.074 -0.233 0.837 RESID 75 (G): 0.851 ----- 0.107 0.316 ----- 0.209 RESID 76 (R): -1.125 -0.135 -0.454 -0.307 0.016 -0.219 RESID 77 (S): -1.302 -0.048 1.607 -1.107 -0.030 -0.112 RESID 78 (I): 0.163 0.076 -0.690 -0.505 -0.964 -0.097 RESID 79 (K): 0.955 -0.040 1.878 1.705 1.620 -0.143 RESID 80 (G): 1.309 ----- 0.151 0.115 ----- 0.860 RESID 81 (K): -2.879 -0.608 1.334 -0.482 -0.148 0.107 RESID 82 (T): -3.451 0.056 0.877 -0.583 -1.009 1.406 RESID 83 (K): -6.672 0.045 -0.352 0.183 -0.026 0.124 RESID 84 (V): -1.108 -0.006 0.625 0.469 0.545 -0.510 RESID 85 (E): 1.788 -0.151 1.223 0.157 0.539 -0.013 RESID 86 (V): 3.542 -0.231 -0.637 0.907 -0.108 0.238 RESID 87 (A): -0.687 0.013 0.493 0.252 0.548 -0.136 RESID 88 (K): -1.279 0.058 ----- 0.106 -0.249 0.485 RESID 89 (M): -0.766 0.023 -0.150 -0.236 1.210 -0.534 RESID 90 (I): -2.243 -0.005 0.912 -0.212 0.987 -0.479 RESID 91 (Q): 1.993 -0.187 0.132 1.057 0.300 0.707 RESID 92 (E): -5.972 0.017 -2.305 -1.464 0.132 -0.502 RESID 93 (V): 5.049 0.121 -0.042 -1.376 0.591 -0.400 RESID 94 (K): 10.455 ----- -0.158 -1.369 0.399 1.490 RESID 95 (G): 3.328 ----- -0.271 0.680 ----- -0.281 RESID 96 (E): -0.368 -0.410 -0.188 1.379 -2.373 0.272 RESID 97 (V): 6.539 -0.419 -1.205 -0.078 -0.387 0.441 RESID 98 (T): 4.725 -1.117 -0.043 -0.216 -1.441 0.202 RESID 99 (I): 5.529 -0.155 -0.078 -0.838 -1.182 0.447 RESID 100 (H): 4.023 -0.382 0.898 -0.960 ----- 0.291 RESID 101 (Y): -4.528 1.262 0.906 -2.806 1.474 -0.972 RESID 102 (N): -0.335 0.335 1.720 -0.540 0.982 1.509 RESID 103 (K): 4.838 ----- 1.595 0.417 ----- 0.533 RESID 104 (L): 13.607 -0.096 ----- -0.031 -1.375 1.767 RESID 105 (Q): ----- -0.229 -1.314 0.787 -0.894 ----- RESID 106 (A): 2.407 0.430 -0.102 -1.516 2.749 -0.018 RESID 107 (D): 1.470 -0.592 0.723 3.832 -1.152 0.464 RESID 108 (P): ----- 0.237 0.613 -0.353 0.084 ----- RESID 109 (K): 2.338 0.174 -1.197 -0.960 0.256 0.624 RESID 110 (Q): 0.687 -0.156 0.075 0.572 0.271 -0.168 RESID 111 (L): -2.852 -0.573 -1.093 -1.298 -0.271 -0.508 RESID 112 (E): 1.134 -0.242 0.488 0.183 0.499 0.027 RESID 113 (V): -0.605 -0.075 -0.375 -0.499 0.076 0.109 RESID 114 (L): 2.227 -0.186 0.281 -0.012 0.055 -0.613 RESID 115 (F): -1.828 -0.327 0.173 0.553 -1.225 -0.010 RESID 116 (Q): -0.519 0.138 0.589 -0.661 0.604 0.501 RESID 117 (G): 2.349 ----- ----- 0.157 ----- 0.759 RESID 118 (P): ----- 0.394 0.432 -0.012 0.421 ----- RESID 119 (Q): 2.626 ----- 5.774 3.034 ----- -0.115 RESID 123 (R): ----- ----- -0.071 0.082 ----- ----- RESID 124 (H): 2.491 0.407 1.738 -2.351 1.514 -1.164 RESID 125 (W): ----- ----- 1.325 ----- ----- ----- RESID 126 (L): -2.643 0.025 ----- 0.769 -0.127 0.271 RESID 127 (K): 5.474 -0.725 1.252 1.754 -1.327 0.481 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 97 Average Difference: -0.670 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 109 Average Difference: 0.025 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 99 Average Difference: -0.210 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 107 Average Difference: -0.077 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 91 Average Difference: -0.179 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 97 Average Difference: -0.253 +/- 0.651 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.698 -0.473 RESID 15 (P): CA 63.508 63.508 62.467 1.041 RESID 15 (P): CB 32.090 32.090 30.593 1.497 RESID 16 (G): N 108.829 108.829 110.607 -1.778 RESID 16 (G): C 173.398 173.398 174.333 -0.935 RESID 16 (G): CA 45.128 45.128 45.779 -0.651 RESID 16 (G): H 8.489 8.489 8.289 0.200 RESID 17 (I): N 121.763 121.763 118.662 3.101 RESID 17 (I): HA 4.554 4.554 4.718 -0.164 RESID 17 (I): C 174.332 174.332 174.076 0.256 RESID 17 (I): CA 58.245 58.245 58.035 0.209 RESID 17 (I): CB 38.762 38.762 38.535 0.227 RESID 17 (I): H 8.014 8.014 7.874 0.140 RESID 18 (P): C 176.437 176.437 176.469 -0.032 RESID 18 (P): CA 62.667 62.667 64.760 -2.092 RESID 18 (P): CB 32.469 32.469 32.059 0.410 RESID 19 (V): N 123.849 123.849 114.501 9.348 RESID 19 (V): HA 4.550 4.550 4.545 0.005 RESID 19 (V): C 174.453 174.453 174.094 0.359 RESID 19 (V): CA 59.846 59.846 57.840 2.006 RESID 19 (V): CB 33.510 33.510 31.448 2.062 RESID 19 (V): H 8.754 8.754 7.743 1.011 RESID 20 (P): HA 5.338 5.338 4.443 0.895 RESID 20 (P): C 177.585 177.585 176.708 0.877 RESID 20 (P): CA 62.406 62.406 62.464 -0.058 RESID 20 (P): CB 32.891 32.891 32.360 0.531 RESID 21 (G): N 108.426 108.426 109.731 -1.305 RESID 21 (G): C 171.443 171.443 171.447 -0.004 RESID 21 (G): CA 44.581 44.581 44.736 -0.155 RESID 21 (G): H 8.258 8.258 8.044 0.214 RESID 22 (K): N 117.372 117.372 121.023 -3.651 RESID 22 (K): HA 4.039 4.039 5.090 -1.051 RESID 22 (K): C 174.463 174.463 174.635 -0.172 RESID 22 (K): CA 55.263 55.263 55.226 0.037 RESID 22 (K): CB 35.227 35.227 35.560 -0.333 RESID 22 (K): H 8.175 8.175 8.016 0.159 RESID 23 (V): N 120.387 120.387 118.857 1.530 RESID 23 (V): HA 4.708 4.708 4.604 0.104 RESID 23 (V): C 171.873 171.873 174.482 -2.609 RESID 23 (V): CA 59.866 59.866 60.477 -0.611 RESID 23 (V): CB 35.269 35.269 35.656 -0.387 RESID 23 (V): H 8.862 8.862 8.375 0.487 RESID 24 (T): N 125.797 125.797 119.705 6.092 RESID 24 (T): HA 5.121 5.121 4.790 0.331 RESID 24 (T): C 173.407 173.407 174.006 -0.599 RESID 24 (T): CA 62.115 62.115 60.944 1.171 RESID 24 (T): CB 69.606 69.606 68.875 0.731 RESID 24 (T): H 8.859 8.859 8.344 0.515 RESID 25 (L): N 127.960 127.960 127.366 0.594 RESID 25 (L): HA 4.809 4.809 4.861 -0.052 RESID 25 (L): C 175.029 175.029 174.882 0.147 RESID 25 (L): CA 52.623 52.623 52.959 -0.336 RESID 25 (L): CB 46.242 46.242 45.503 0.739 RESID 25 (L): H 9.258 9.258 7.931 1.327 RESID 26 (Q): N 120.858 120.858 117.679 3.179 RESID 26 (Q): HA 4.482 4.482 4.484 -0.002 RESID 26 (Q): C 174.515 174.515 174.806 -0.291 RESID 26 (Q): CA 54.576 54.576 54.003 0.573 RESID 26 (Q): CB 29.516 29.516 32.025 -2.509 RESID 26 (Q): H 8.530 8.530 8.299 0.231 RESID 27 (K): N 119.583 119.583 122.928 -3.345 RESID 27 (K): HA 4.180 4.180 4.222 -0.042 RESID 27 (K): C 177.468 177.468 176.956 0.512 RESID 27 (K): CA 55.956 55.956 57.549 -1.593 RESID 27 (K): CB 34.099 34.099 32.395 1.704 RESID 27 (K): H 8.099 8.099 8.534 -0.435 RESID 28 (D): N 121.439 121.439 122.305 -0.866 RESID 28 (D): HA 4.590 4.590 4.656 -0.066 RESID 28 (D): C 178.392 178.392 177.991 0.401 RESID 28 (D): CA 52.426 52.426 53.853 -1.427 RESID 28 (D): CB 41.377 41.377 42.490 -1.113 RESID 28 (D): H 8.888 8.888 8.567 0.321 RESID 29 (A): N 119.578 119.578 123.614 -4.036 RESID 29 (A): HA 4.188 4.188 4.111 0.077 RESID 29 (A): C 178.763 178.763 178.632 0.131 RESID 29 (A): CA 54.434 54.434 54.490 -0.056 RESID 29 (A): CB 18.293 18.293 18.631 -0.338 RESID 29 (A): H 8.392 8.392 8.607 -0.215 RESID 30 (Q): N 117.564 117.564 116.545 1.019 RESID 30 (Q): HA 4.399 4.399 4.290 0.109 RESID 30 (Q): C 175.168 175.168 175.419 -0.251 RESID 30 (Q): CA 55.339 55.339 55.265 0.074 RESID 30 (Q): CB 28.589 28.589 29.291 -0.702 RESID 30 (Q): H 8.353 8.353 7.787 0.566 RESID 31 (N): N 115.365 115.365 116.125 -0.760 RESID 31 (N): HA 4.315 4.315 4.437 -0.122 RESID 31 (N): C 174.043 174.043 173.053 0.990 RESID 31 (N): CA 54.303 54.303 54.365 -0.062 RESID 31 (N): CB 37.610 37.610 37.532 0.078 RESID 31 (N): H 8.521 8.521 8.233 0.288 RESID 32 (L): N 118.660 118.660 111.104 7.556 RESID 32 (L): HA 4.900 4.900 4.848 0.052 RESID 32 (L): C 178.117 178.117 176.384 1.733 RESID 32 (L): CA 53.957 53.957 52.328 1.629 RESID 32 (L): CB 44.774 44.774 44.661 0.113 RESID 32 (L): H 8.155 8.155 7.356 0.799 RESID 33 (I): N 116.785 116.785 116.449 0.336 RESID 33 (I): HA 4.674 4.674 4.366 0.308 RESID 33 (I): C 176.185 176.185 176.295 -0.110 RESID 33 (I): CA 62.602 62.602 61.201 1.401 RESID 33 (I): CB 39.016 39.016 39.265 -0.249 RESID 33 (I): H 11.488 11.488 8.336 3.152 RESID 34 (G): N 111.234 111.234 108.563 2.671 RESID 34 (G): C 173.993 173.993 173.671 0.322 RESID 34 (G): CA 45.980 45.980 45.199 0.781 RESID 34 (G): H 9.854 9.854 8.047 1.807 RESID 35 (I): N 111.117 111.117 113.481 -2.364 RESID 35 (I): HA 5.535 5.535 5.595 -0.060 RESID 35 (I): C 175.033 175.033 174.057 0.976 RESID 35 (I): CA 58.415 58.415 58.088 0.327 RESID 35 (I): CB 41.577 41.577 41.801 -0.224 RESID 35 (I): H 7.835 7.835 8.409 -0.574 RESID 36 (S): N 114.908 114.908 115.191 -0.283 RESID 36 (S): HA 4.232 4.232 5.201 -0.969 RESID 36 (S): C 174.735 174.735 173.042 1.693 RESID 36 (S): CA 56.121 56.121 57.602 -1.481 RESID 36 (S): CB 66.097 66.097 65.773 0.324 RESID 36 (S): H 8.623 8.623 8.424 0.199 RESID 37 (I): N 117.739 117.739 125.563 -7.824 RESID 37 (I): C 174.340 174.340 175.020 -0.680 RESID 37 (I): CA 59.123 59.123 60.383 -1.260 RESID 37 (I): CB 41.637 41.637 39.651 1.986 RESID 37 (I): H 9.130 9.130 8.703 0.427 RESID 38 (G): N 108.069 108.069 115.309 -7.240 RESID 38 (G): CA 44.112 44.112 43.783 0.329 RESID 38 (G): H 8.841 8.841 8.908 -0.067 RESID 39 (G): N 109.016 109.016 109.396 -0.380 RESID 39 (G): C 173.956 173.956 173.429 0.527 RESID 39 (G): H 8.187 8.187 7.651 0.536 RESID 40 (G): N 111.783 111.783 106.417 5.366 RESID 40 (G): C 174.255 174.255 172.970 1.285 RESID 40 (G): CA 47.098 47.098 44.825 2.273 RESID 40 (G): H 8.275 8.275 7.825 0.450 RESID 41 (A): N 123.128 123.128 118.818 4.310 RESID 41 (A): HA 4.559 4.559 4.924 -0.365 RESID 41 (A): CA 51.073 51.073 52.976 -1.903 RESID 41 (A): CB 21.926 21.926 19.091 2.835 RESID 41 (A): H 8.012 8.012 8.020 -0.008 RESID 43 (Y): HA 4.549 4.549 4.679 -0.130 RESID 43 (Y): CA 57.147 57.147 59.868 -2.721 RESID 43 (Y): CB 37.495 37.495 39.369 -1.874 RESID 44 (C): N 119.332 119.332 112.956 6.376 RESID 44 (C): HA 4.859 4.859 4.814 0.045 RESID 44 (C): CA 57.406 57.406 55.780 1.626 RESID 44 (C): CB 27.673 27.673 29.182 -1.509 RESID 44 (C): H 7.504 7.504 8.042 -0.538 RESID 45 (P): HA 4.413 4.413 4.500 -0.087 RESID 45 (P): CA 64.885 64.885 64.395 0.490 RESID 45 (P): CB 32.318 32.318 32.035 0.283 RESID 46 (C): N 117.327 117.327 117.198 0.129 RESID 46 (C): C 172.064 172.064 174.097 -2.033 RESID 46 (C): CA 60.066 60.066 60.292 -0.226 RESID 46 (C): CB 28.715 28.715 27.981 0.734 RESID 46 (C): H 7.973 7.973 8.498 -0.525 RESID 47 (L): N 124.270 124.270 122.278 1.992 RESID 47 (L): HA 4.928 4.928 4.604 0.324 RESID 47 (L): C 175.076 175.076 175.555 -0.479 RESID 47 (L): CA 53.278 53.278 55.081 -1.803 RESID 47 (L): CB 44.321 44.321 43.557 0.764 RESID 47 (L): H 8.629 8.629 8.198 0.431 RESID 48 (Y): N 119.326 119.326 112.528 6.798 RESID 48 (Y): HA 5.255 5.255 4.948 0.307 RESID 48 (Y): C 175.766 175.766 173.635 2.131 RESID 48 (Y): CA 56.696 56.696 55.942 0.754 RESID 48 (Y): CB 42.590 42.590 40.524 2.066 RESID 48 (Y): H 8.761 8.761 7.593 1.168 RESID 49 (I): N 120.259 120.259 122.362 -2.103 RESID 49 (I): HA 4.215 4.215 4.476 -0.261 RESID 49 (I): C 177.429 177.429 176.280 1.149 RESID 49 (I): CA 62.456 62.456 60.651 1.805 RESID 49 (I): CB 37.352 37.352 38.877 -1.525 RESID 49 (I): H 8.959 8.959 9.000 -0.041 RESID 50 (V): HA 3.937 3.937 4.289 -0.352 RESID 50 (V): C 174.408 174.408 175.121 -0.713 RESID 50 (V): CA 62.259 62.259 62.289 -0.030 RESID 50 (V): CB 31.584 31.584 32.259 -0.675 RESID 51 (Q): N 116.821 116.821 118.916 -2.095 RESID 51 (Q): HA 4.103 4.103 4.424 -0.321 RESID 51 (Q): C 172.856 172.856 173.049 -0.193 RESID 51 (Q): CA 55.127 55.127 55.248 -0.121 RESID 51 (Q): CB 32.376 32.376 32.460 -0.084 RESID 51 (Q): H 6.967 6.967 7.494 -0.527 RESID 52 (V): N 123.482 123.482 122.253 1.229 RESID 52 (V): HA 4.277 4.277 4.986 -0.709 RESID 52 (V): C 176.198 176.198 174.525 1.673 RESID 52 (V): CA 61.574 61.574 59.635 1.939 RESID 52 (V): CB 32.875 32.875 34.749 -1.874 RESID 52 (V): H 8.447 8.447 8.130 0.317 RESID 53 (F): N 128.296 128.296 124.054 4.242 RESID 53 (F): HA 4.400 4.400 4.706 -0.306 RESID 53 (F): C 175.299 175.299 175.020 0.279 RESID 53 (F): CA 58.494 58.494 58.431 0.063 RESID 53 (F): CB 39.561 39.561 39.730 -0.169 RESID 53 (F): H 8.707 8.707 8.564 0.143 RESID 54 (D): N 122.696 122.696 116.414 6.282 RESID 54 (D): HA 4.272 4.272 4.677 -0.405 RESID 54 (D): C 176.837 176.837 175.744 1.093 RESID 54 (D): CA 55.291 55.291 55.065 0.226 RESID 54 (D): CB 41.093 41.093 42.465 -1.372 RESID 54 (D): H 8.901 8.901 8.447 0.454 RESID 55 (N): N 113.923 113.923 117.597 -3.674 RESID 55 (N): HA 4.258 4.258 4.813 -0.555 RESID 55 (N): C 173.714 173.714 174.722 -1.008 RESID 55 (N): CA 54.958 54.958 53.439 1.519 RESID 55 (N): CB 37.150 37.150 39.360 -2.210 RESID 55 (N): H 9.319 9.319 8.311 1.008 RESID 56 (T): N 108.020 108.020 111.403 -3.383 RESID 56 (T): HA 5.377 5.377 4.709 0.668 RESID 56 (T): CA 59.712 59.712 59.648 0.064 RESID 56 (T): CB 69.529 69.529 69.686 -0.157 RESID 56 (T): H 7.149 7.149 7.532 -0.383 RESID 57 (P): HA 4.304 4.304 4.092 0.212 RESID 57 (P): C 180.141 180.141 177.946 2.195 RESID 57 (P): CA 66.090 66.090 65.738 0.352 RESID 57 (P): CB 33.194 33.194 31.503 1.691 RESID 58 (A): N 116.854 116.854 119.252 -2.398 RESID 58 (A): HA 4.035 4.035 4.011 0.024 RESID 58 (A): C 180.647 180.647 179.385 1.262 RESID 58 (A): CA 55.195 55.195 55.156 0.039 RESID 58 (A): CB 18.880 18.880 18.141 0.739 RESID 58 (A): H 8.938 8.938 7.776 1.162 RESID 59 (A): N 123.250 123.250 120.848 2.402 RESID 59 (A): HA 4.030 4.030 4.079 -0.049 RESID 59 (A): C 179.852 179.852 179.750 0.102 RESID 59 (A): CA 54.939 54.939 54.665 0.274 RESID 59 (A): CB 19.688 19.688 18.780 0.908 RESID 59 (A): H 7.658 7.658 7.349 0.309 RESID 60 (L): N 118.654 118.654 118.620 0.034 RESID 60 (L): HA 4.026 4.026 4.150 -0.124 RESID 60 (L): C 179.238 179.238 178.133 1.105 RESID 60 (L): CA 57.261 57.261 57.871 -0.610 RESID 60 (L): CB 41.445 41.445 41.602 -0.157 RESID 60 (L): H 8.636 8.636 8.423 0.213 RESID 61 (D): N 117.382 117.382 118.947 -1.565 RESID 61 (D): HA 4.421 4.421 4.606 -0.185 RESID 61 (D): C 177.668 177.668 177.553 0.115 RESID 61 (D): CA 57.087 57.087 54.705 2.382 RESID 61 (D): CB 44.478 44.478 41.792 2.686 RESID 61 (D): H 7.665 7.665 7.694 -0.029 RESID 62 (G): N 103.228 103.228 107.974 -4.746 RESID 62 (G): C 174.776 174.776 175.044 -0.268 RESID 62 (G): CA 46.533 46.533 45.933 0.600 RESID 62 (G): H 7.216 7.216 7.941 -0.725 RESID 63 (T): N 117.230 117.230 110.248 6.982 RESID 63 (T): HA 3.907 3.907 3.791 0.116 RESID 63 (T): C 175.961 175.961 174.814 1.147 RESID 63 (T): CA 66.478 66.478 63.120 3.358 RESID 63 (T): CB 68.268 68.268 67.612 0.655 RESID 63 (T): H 8.319 8.319 7.749 0.570 RESID 64 (V): N 113.826 113.826 116.505 -2.679 RESID 64 (V): HA 3.950 3.950 4.082 -0.132 RESID 64 (V): C 173.883 173.883 174.711 -0.828 RESID 64 (V): CA 60.708 60.708 60.719 -0.012 RESID 64 (V): CB 33.079 33.079 30.496 2.583 RESID 64 (V): H 8.147 8.147 7.226 0.921 RESID 65 (A): N 123.521 123.521 123.705 -0.184 RESID 65 (A): HA 4.414 4.414 4.521 -0.107 RESID 65 (A): C 175.247 175.247 176.692 -1.445 RESID 65 (A): CA 50.440 50.440 50.352 0.088 RESID 65 (A): CB 23.266 23.266 20.613 2.653 RESID 65 (A): H 8.633 8.633 7.213 1.420 RESID 66 (A): N 120.818 120.818 123.002 -2.184 RESID 66 (A): HA 3.720 3.720 4.116 -0.396 RESID 66 (A): C 178.411 178.411 178.586 -0.175 RESID 66 (A): CA 53.016 53.016 53.279 -0.263 RESID 66 (A): CB 17.840 17.840 18.000 -0.160 RESID 66 (A): H 8.451 8.451 8.415 0.036 RESID 67 (G): N 112.260 112.260 113.742 -1.482 RESID 67 (G): C 173.296 173.296 174.063 -0.767 RESID 67 (G): CA 45.025 45.025 44.642 0.383 RESID 67 (G): H 9.600 9.600 9.283 0.317 RESID 68 (D): N 121.293 121.293 122.247 -0.954 RESID 68 (D): HA 4.861 4.861 4.839 0.022 RESID 68 (D): C 174.937 174.937 174.386 0.551 RESID 68 (D): CA 55.641 55.641 54.360 1.281 RESID 68 (D): CB 40.696 40.696 42.477 -1.781 RESID 68 (D): H 8.043 8.043 7.727 0.316 RESID 69 (E): N 122.814 122.814 122.738 0.076 RESID 69 (E): C 177.202 177.202 175.480 1.722 RESID 69 (E): CA 54.472 54.472 55.657 -1.185 RESID 69 (E): CB 32.800 32.800 31.057 1.743 RESID 69 (E): H 8.455 8.455 8.499 -0.044 RESID 70 (I): N 125.862 125.862 127.355 -1.493 RESID 70 (I): HA 4.526 4.526 4.570 -0.044 RESID 70 (I): C 175.035 175.035 176.220 -1.185 RESID 70 (I): CA 60.918 60.918 60.100 0.818 RESID 70 (I): CB 39.236 39.236 36.757 2.479 RESID 70 (I): H 8.619 8.619 8.413 0.206 RESID 71 (T): N 115.507 115.507 122.789 -7.282 RESID 71 (T): HA 4.513 4.513 4.609 -0.096 RESID 71 (T): C 176.425 176.425 174.234 2.191 RESID 71 (T): CA 61.158 61.158 61.800 -0.642 RESID 71 (T): CB 69.604 69.604 70.548 -0.944 RESID 71 (T): H 9.242 9.242 9.226 0.016 RESID 72 (G): N 111.789 111.789 108.181 3.608 RESID 72 (G): C 170.981 170.981 171.266 -0.285 RESID 72 (G): CA 46.554 46.554 45.541 1.013 RESID 72 (G): H 7.883 7.883 7.725 0.158 RESID 73 (V): N 119.277 119.277 120.415 -1.138 RESID 73 (V): C 175.951 175.951 175.586 0.365 RESID 73 (V): CA 60.982 60.982 59.036 1.946 RESID 73 (V): CB 36.197 36.197 34.678 1.519 RESID 73 (V): H 8.424 8.424 8.734 -0.310 RESID 74 (N): N 127.731 127.731 126.858 0.873 RESID 74 (N): HA 4.520 4.520 4.338 0.182 RESID 74 (N): C 174.878 174.878 175.005 -0.127 RESID 74 (N): CA 54.418 54.418 54.684 -0.266 RESID 74 (N): CB 36.655 36.655 38.188 -1.533 RESID 74 (N): H 10.384 10.384 9.552 0.832 RESID 75 (G): N 104.633 104.633 103.406 1.227 RESID 75 (G): C 173.610 173.610 173.412 0.198 RESID 75 (G): CA 45.261 45.261 44.841 0.420 RESID 75 (G): H 8.926 8.926 8.277 0.649 RESID 76 (R): N 120.451 120.451 121.921 -1.470 RESID 76 (R): HA 4.501 4.501 4.664 -0.163 RESID 76 (R): C 175.085 175.085 175.665 -0.580 RESID 76 (R): CA 54.252 54.252 54.428 -0.176 RESID 76 (R): CB 31.482 31.482 31.261 0.221 RESID 76 (R): H 7.753 7.753 7.987 -0.234 RESID 77 (S): N 116.586 116.586 119.865 -3.279 RESID 77 (S): HA 4.483 4.483 4.567 -0.084 RESID 77 (S): C 176.953 176.953 175.075 1.878 RESID 77 (S): CA 58.292 58.292 58.578 -0.286 RESID 77 (S): CB 63.643 63.643 63.659 -0.016 RESID 77 (S): H 8.555 8.555 8.850 -0.295 RESID 78 (I): N 116.618 116.618 116.832 -0.214 RESID 78 (I): HA 4.420 4.420 4.320 0.100 RESID 78 (I): C 175.072 175.072 176.230 -1.158 RESID 78 (I): CA 59.122 59.122 61.119 -1.997 RESID 78 (I): CB 36.758 36.758 38.159 -1.401 RESID 78 (I): H 7.599 7.599 7.813 -0.214 RESID 79 (K): N 123.287 123.287 122.915 0.372 RESID 79 (K): HA 4.049 4.049 4.108 -0.059 RESID 79 (K): C 178.333 178.333 176.653 1.680 RESID 79 (K): CA 58.321 58.321 57.453 0.868 RESID 79 (K): CB 31.635 31.635 31.194 0.441 RESID 79 (K): H 7.898 7.898 8.184 -0.286 RESID 80 (G): N 114.933 114.933 114.801 0.132 RESID 80 (G): C 174.385 174.385 173.983 0.402 RESID 80 (G): CA 45.518 45.518 45.160 0.358 RESID 80 (G): H 8.999 8.999 8.387 0.612 RESID 81 (K): N 119.403 119.403 121.785 -2.382 RESID 81 (K): HA 4.043 4.043 4.653 -0.610 RESID 81 (K): C 177.064 177.064 175.213 1.851 RESID 81 (K): CA 54.722 54.722 55.319 -0.597 RESID 81 (K): CB 33.560 33.560 33.468 0.092 RESID 81 (K): H 7.845 7.845 8.130 -0.285 RESID 82 (T): N 112.066 112.066 116.753 -4.687 RESID 82 (T): HA 4.666 4.666 4.629 0.037 RESID 82 (T): C 175.955 175.955 175.233 0.722 RESID 82 (T): CA 60.438 60.438 60.492 -0.054 RESID 82 (T): CB 71.629 71.629 72.246 -0.617 RESID 82 (T): H 9.153 9.153 7.985 1.168 RESID 83 (K): N 118.730 118.730 125.778 -7.048 RESID 83 (K): HA 3.870 3.870 3.935 -0.065 RESID 83 (K): C 177.464 177.464 178.538 -1.074 RESID 83 (K): CA 60.357 60.357 59.425 0.931 RESID 83 (K): CB 31.350 31.350 31.626 -0.276 RESID 83 (K): H 8.969 8.969 8.864 0.105 RESID 84 (V): N 117.444 117.444 119.267 -1.823 RESID 84 (V): HA 3.633 3.633 3.695 -0.062 RESID 84 (V): C 178.315 178.315 177.294 1.021 RESID 84 (V): CA 66.079 66.079 65.953 0.126 RESID 84 (V): CB 32.091 32.091 31.683 0.408 RESID 84 (V): H 7.631 7.631 8.275 -0.644 RESID 85 (E): N 120.890 120.890 119.238 1.652 RESID 85 (E): HA 3.964 3.964 4.086 -0.122 RESID 85 (E): C 179.971 179.971 178.928 1.043 RESID 85 (E): CA 59.316 59.316 59.545 -0.229 RESID 85 (E): CB 30.355 30.355 29.456 0.899 RESID 85 (E): H 7.617 7.617 7.495 0.122 RESID 86 (V): N 121.246 121.246 118.104 3.142 RESID 86 (V): HA 3.630 3.630 3.725 -0.095 RESID 86 (V): C 177.217 177.217 177.889 -0.672 RESID 86 (V): CA 66.678 66.678 65.888 0.791 RESID 86 (V): CB 31.307 31.307 30.634 0.673 RESID 86 (V): H 8.368 8.368 8.420 -0.052 RESID 87 (A): N 122.148 122.148 122.442 -0.294 RESID 87 (A): HA 3.947 3.947 3.986 -0.039 RESID 87 (A): C 179.545 179.545 179.333 0.212 RESID 87 (A): CA 55.851 55.851 55.209 0.642 RESID 87 (A): CB 18.491 18.491 18.153 0.338 RESID 87 (A): H 8.577 8.577 8.303 0.274 RESID 88 (K): N 117.733 117.733 119.709 -1.976 RESID 88 (K): HA 4.051 4.051 4.003 0.048 RESID 88 (K): CA 59.393 59.393 59.395 -0.002 RESID 88 (K): CB 32.058 32.058 32.379 -0.321 RESID 88 (K): H 7.854 7.854 7.551 0.303 RESID 89 (M): N 117.676 117.676 117.698 -0.022 RESID 89 (M): HA 4.048 4.048 4.153 -0.105 RESID 89 (M): C 178.791 178.791 179.033 -0.242 RESID 89 (M): CA 59.128 59.128 58.213 0.915 RESID 89 (M): CB 33.801 33.801 31.897 1.904 RESID 89 (M): H 7.759 7.759 8.319 -0.560 RESID 90 (I): N 117.305 117.305 118.733 -1.428 RESID 90 (I): HA 3.590 3.590 3.690 -0.100 RESID 90 (I): C 178.658 178.658 178.295 0.363 RESID 90 (I): CA 65.482 65.482 65.124 0.358 RESID 90 (I): CB 38.845 38.845 37.555 1.290 RESID 90 (I): H 7.972 7.972 7.776 0.196 RESID 91 (Q): N 120.935 120.935 118.899 2.036 RESID 91 (Q): HA 3.998 3.998 4.151 -0.153 RESID 91 (Q): C 178.274 178.274 178.100 0.174 RESID 91 (Q): CA 59.151 59.151 58.054 1.097 RESID 91 (Q): CB 28.934 28.934 28.908 0.026 RESID 91 (Q): H 8.826 8.826 8.054 0.772 RESID 92 (E): N 115.213 115.213 121.110 -5.897 RESID 92 (E): HA 4.061 4.061 4.107 -0.046 RESID 92 (E): C 176.824 176.824 178.643 -1.819 RESID 92 (E): CA 58.006 58.006 59.208 -1.202 RESID 92 (E): CB 29.890 29.890 29.502 0.388 RESID 92 (E): H 8.020 8.020 8.324 -0.304 RESID 93 (V): N 119.047 119.047 114.928 4.119 RESID 93 (V): HA 3.930 3.930 3.851 0.079 RESID 93 (V): C 176.016 176.016 176.020 -0.004 RESID 93 (V): CA 63.153 63.153 64.000 -0.847 RESID 93 (V): CB 32.154 32.154 31.905 0.249 RESID 93 (V): H 7.073 7.073 7.531 -0.458 RESID 94 (K): N 128.366 128.366 118.931 9.435 RESID 94 (K): C 177.460 177.460 177.048 0.412 RESID 94 (K): CA 55.753 55.753 57.302 -1.549 RESID 94 (K): CB 32.332 32.332 31.845 0.487 RESID 94 (K): H 8.762 8.762 7.486 1.276 RESID 95 (G): N 112.528 112.528 111.204 1.324 RESID 95 (G): C 173.468 173.468 173.137 0.331 RESID 95 (G): CA 46.243 46.243 45.508 0.735 RESID 95 (G): H 8.673 8.673 8.704 -0.031 RESID 96 (E): N 121.485 121.485 119.242 2.243 RESID 96 (E): HA 4.749 4.749 4.575 0.174 RESID 96 (E): C 174.583 174.583 174.198 0.385 RESID 96 (E): CA 55.821 55.821 54.148 1.673 RESID 96 (E): CB 31.410 31.410 33.343 -1.933 RESID 96 (E): H 8.297 8.297 7.524 0.773 RESID 97 (V): N 120.501 120.501 115.505 4.996 RESID 97 (V): HA 4.665 4.665 4.537 0.128 RESID 97 (V): C 173.047 173.047 173.979 -0.932 RESID 97 (V): CA 60.114 60.114 60.225 -0.111 RESID 97 (V): CB 35.184 35.184 36.144 -0.960 RESID 97 (V): H 9.096 9.096 8.480 0.616 RESID 98 (T): N 125.019 125.019 117.831 7.188 RESID 98 (T): HA 4.076 4.076 4.899 -0.823 RESID 98 (T): C 173.807 173.807 174.114 -0.307 RESID 98 (T): CA 61.735 61.735 61.266 0.469 RESID 98 (T): CB 69.531 69.531 69.687 -0.156 RESID 98 (T): H 9.352 9.352 8.193 1.159 RESID 99 (I): N 128.383 128.383 122.459 5.924 RESID 99 (I): HA 4.661 4.661 4.831 -0.170 RESID 99 (I): C 174.614 174.614 174.475 0.139 RESID 99 (I): CA 58.258 58.258 59.105 -0.847 RESID 99 (I): CB 38.528 38.528 39.425 -0.897 RESID 99 (I): H 9.329 9.329 8.472 0.857 RESID 100 (H): N 128.279 128.279 124.067 4.212 RESID 100 (H): HA 4.948 4.948 5.392 -0.444 RESID 100 (H): C 174.787 174.787 175.019 -0.232 RESID 100 (H): CA 54.620 54.620 54.177 0.443 RESID 100 (H): H 8.647 8.647 8.789 -0.142 RESID 101 (Y): N 121.320 121.320 122.024 -0.704 RESID 101 (Y): HA 5.947 5.947 5.727 0.220 RESID 101 (Y): C 173.769 173.769 173.130 0.639 RESID 101 (Y): CA 55.669 55.669 55.478 0.191 RESID 101 (Y): CB 42.195 42.195 41.425 0.770 RESID 101 (Y): H 8.414 8.414 8.913 -0.499 RESID 102 (N): N 116.679 116.679 114.980 1.699 RESID 102 (N): HA 5.335 5.335 5.286 0.049 RESID 102 (N): C 175.406 175.406 173.236 2.170 RESID 102 (N): CA 51.961 51.961 53.079 -1.118 RESID 102 (N): CB 41.800 41.800 41.512 0.288 RESID 102 (N): H 9.282 9.282 9.002 0.280 RESID 103 (K): N 124.129 124.129 119.236 4.893 RESID 103 (K): C 176.678 176.678 174.799 1.879 RESID 103 (K): CA 55.006 55.006 55.893 -0.887 RESID 103 (K): H 8.949 8.949 8.423 0.526 RESID 104 (L): N 127.043 127.043 122.837 4.206 RESID 104 (L): HA 4.425 4.425 4.662 -0.237 RESID 104 (L): CA 55.060 55.060 54.409 0.651 RESID 104 (L): CB 42.559 42.559 44.341 -1.782 RESID 104 (L): H 9.150 9.150 8.477 0.673 RESID 105 (Q): HA 4.315 4.315 4.526 -0.211 RESID 105 (Q): C 175.070 175.070 174.897 0.173 RESID 105 (Q): CA 55.490 55.490 54.958 0.532 RESID 105 (Q): CB 28.909 28.909 29.126 -0.217 RESID 106 (A): N 125.133 125.133 128.036 -2.903 RESID 106 (A): HA 4.366 4.366 4.333 0.033 RESID 106 (A): C 176.392 176.392 176.326 0.066 RESID 106 (A): CA 51.723 51.723 52.275 -0.552 RESID 106 (A): CB 20.185 20.185 19.531 0.654 RESID 106 (A): H 8.226 8.226 8.366 -0.140 RESID 107 (D): N 122.013 122.013 119.457 2.556 RESID 107 (D): HA 4.413 4.413 4.813 -0.400 RESID 107 (D): C 175.019 175.019 175.014 0.005 RESID 107 (D): CA 55.642 55.642 52.479 3.163 RESID 107 (D): CB 41.266 41.266 42.630 -1.364 RESID 107 (D): H 8.429 8.429 8.333 0.096 RESID 108 (P): HA 4.207 4.207 4.066 0.141 RESID 108 (P): C 178.840 178.840 178.387 0.453 RESID 108 (P): CA 65.396 65.396 66.429 -1.033 RESID 108 (P): CB 32.181 32.181 31.558 0.622 RESID 109 (K): N 117.942 117.942 115.440 2.502 RESID 109 (K): HA 4.143 4.143 4.055 0.088 RESID 109 (K): C 178.099 178.099 179.172 -1.073 RESID 109 (K): CA 58.167 58.167 59.103 -0.936 RESID 109 (K): CB 31.649 31.649 31.483 0.166 RESID 109 (K): H 8.335 8.335 8.355 -0.020 RESID 110 (Q): N 119.159 119.159 118.043 1.116 RESID 110 (Q): HA 4.130 4.130 4.298 -0.168 RESID 110 (Q): C 178.298 178.298 178.376 -0.078 RESID 110 (Q): CA 57.660 57.660 57.137 0.523 RESID 110 (Q): CB 28.720 28.720 28.715 0.005 RESID 110 (Q): H 7.985 7.985 8.140 -0.155 RESID 111 (L): N 120.490 120.490 122.209 -1.719 RESID 111 (L): HA 3.877 3.877 4.226 -0.349 RESID 111 (L): C 177.729 177.729 178.367 -0.638 RESID 111 (L): CA 57.049 57.049 57.844 -0.796 RESID 111 (L): CB 41.466 41.466 41.813 -0.347 RESID 111 (L): H 7.994 7.994 8.416 -0.422 RESID 112 (E): N 118.251 118.251 118.051 0.200 RESID 112 (E): HA 3.972 3.972 4.130 -0.158 RESID 112 (E): C 178.402 178.402 177.863 0.539 RESID 112 (E): CA 59.056 59.056 59.057 -0.001 RESID 112 (E): CB 29.732 29.732 28.970 0.763 RESID 112 (E): H 7.760 7.760 8.224 -0.464 RESID 113 (V): N 117.229 117.229 118.035 -0.806 RESID 113 (V): HA 3.762 3.762 3.770 -0.008 RESID 113 (V): C 178.107 178.107 178.328 -0.221 RESID 113 (V): CA 64.791 64.791 65.202 -0.411 RESID 113 (V): CB 32.149 32.149 31.927 0.222 RESID 113 (V): H 7.437 7.437 7.410 0.027 RESID 114 (L): N 122.124 122.124 118.010 4.114 RESID 114 (L): HA 4.033 4.033 4.151 -0.118 RESID 114 (L): C 178.506 178.506 177.488 1.018 RESID 114 (L): CA 57.243 57.243 56.158 1.085 RESID 114 (L): CB 42.028 42.028 42.163 -0.135 RESID 114 (L): H 7.765 7.765 7.273 0.492 RESID 115 (F): N 115.346 115.346 117.351 -2.005 RESID 115 (F): HA 4.224 4.224 4.572 -0.348 RESID 115 (F): C 175.621 175.621 175.754 -0.133 RESID 115 (F): CA 57.537 57.537 56.856 0.681 RESID 115 (F): CB 38.057 38.057 38.862 -0.805 RESID 115 (F): H 7.805 7.805 7.947 -0.142 RESID 116 (Q): N 119.021 119.021 119.433 -0.412 RESID 116 (Q): HA 4.407 4.407 4.352 0.055 RESID 116 (Q): C 176.402 176.402 175.738 0.664 RESID 116 (Q): CA 55.521 55.521 56.059 -0.538 RESID 116 (Q): CB 29.170 29.170 29.261 -0.091 RESID 116 (Q): H 7.974 7.974 7.924 0.050 RESID 117 (G): N 108.868 108.868 107.920 0.948 RESID 117 (G): CA 45.124 45.124 44.714 0.410 RESID 117 (G): H 8.195 8.195 7.532 0.663 RESID 118 (P): HA 4.490 4.490 4.148 0.342 RESID 118 (P): C 176.001 176.001 176.623 -0.622 RESID 118 (P): CA 63.523 63.523 63.069 0.454 RESID 118 (P): CB 32.078 32.078 32.096 -0.018 RESID 119 (Q): N 126.950 126.950 116.240 10.710 RESID 119 (Q): C 181.211 181.211 174.338 6.873 RESID 119 (Q): CA 57.416 57.416 55.435 1.981 RESID 119 (Q): H 8.079 8.079 7.715 0.364 RESID 123 (R): C 174.608 174.608 175.523 -0.915 RESID 123 (R): CA 55.099 55.099 54.176 0.923 RESID 124 (H): N 122.212 122.212 122.644 -0.432 RESID 124 (H): HA 4.718 4.718 4.095 0.623 RESID 124 (H): C 176.040 176.040 175.004 1.036 RESID 124 (H): CA 54.213 54.213 56.563 -2.350 RESID 124 (H): CB 31.164 31.164 31.087 0.077 RESID 124 (H): H 7.640 7.640 8.476 -0.836 RESID 125 (W): C 176.168 176.168 177.092 -0.924 RESID 126 (L): N 121.893 121.893 123.969 -2.076 RESID 126 (L): HA 4.869 4.869 5.008 -0.139 RESID 126 (L): CA 54.151 54.151 53.974 0.177 RESID 126 (L): CB 45.144 45.144 43.586 1.558 RESID 126 (L): H 8.606 8.606 8.550 0.056 RESID 127 (K): N 125.850 125.850 117.745 8.105 RESID 127 (K): HA 4.203 4.203 5.111 -0.908 RESID 127 (K): C 175.564 175.564 175.015 0.549 RESID 127 (K): CA 57.252 57.252 55.180 2.072 RESID 127 (K): CB 33.406 33.406 35.442 -2.036 RESID 127 (K): H 8.647 8.647 8.150 0.497 N HA C CA CB H RESID 16 (G): -1.778 ----- -0.935 -0.651 ----- 0.200 RESID 17 (I): 3.101 -0.164 0.256 0.209 0.227 0.140 RESID 18 (P): ----- ----- -0.032 -2.092 0.410 ----- RESID 19 (V): 9.348 0.005 0.359 2.006 2.062 1.011 RESID 20 (P): ----- 0.895 0.877 -0.058 0.531 ----- RESID 21 (G): -1.305 ----- -0.004 -0.155 ----- 0.214 RESID 22 (K): -3.651 -1.051 -0.172 0.037 -0.333 0.159 RESID 23 (V): 1.530 0.104 -2.609 -0.611 -0.387 0.487 RESID 24 (T): 6.092 0.331 -0.599 1.171 0.731 0.515 RESID 25 (L): 0.594 -0.052 0.147 -0.336 0.739 1.327 RESID 26 (Q): 3.179 -0.002 -0.291 0.573 -2.509 0.231 RESID 27 (K): -3.345 -0.042 0.512 -1.593 1.704 -0.435 RESID 28 (D): -0.866 -0.066 0.401 -1.427 -1.113 0.321 RESID 29 (A): -4.036 0.077 0.131 -0.056 -0.338 -0.215 RESID 30 (Q): 1.019 0.109 -0.251 0.074 -0.702 0.566 RESID 31 (N): -0.760 -0.122 0.990 -0.062 0.078 0.288 RESID 32 (L): 7.556 0.052 1.733 1.629 0.113 0.799 RESID 33 (I): 0.336 0.308 -0.110 1.401 -0.249 3.152 RESID 34 (G): 2.671 ----- 0.322 0.781 ----- 1.807 RESID 35 (I): -2.364 -0.060 0.976 0.327 -0.224 -0.574 RESID 36 (S): -0.283 -0.969 1.693 -1.481 0.324 0.199 RESID 37 (I): -7.824 ----- -0.680 -1.260 1.986 0.427 RESID 38 (G): -7.240 ----- ----- 0.329 ----- -0.067 RESID 39 (G): -0.380 ----- 0.527 ----- ----- 0.536 RESID 40 (G): 5.366 ----- 1.285 2.273 ----- 0.450 RESID 41 (A): 4.310 -0.365 ----- -1.903 2.835 -0.008 RESID 43 (Y): ----- -0.130 ----- -2.721 -1.874 ----- RESID 44 (C): 6.376 0.045 ----- 1.626 -1.509 -0.538 RESID 45 (P): ----- -0.087 ----- 0.490 0.283 ----- RESID 46 (C): 0.129 ----- -2.033 -0.226 0.734 -0.525 RESID 47 (L): 1.992 0.324 -0.479 -1.803 0.764 0.431 RESID 48 (Y): 6.798 0.307 2.131 0.754 2.066 1.168 RESID 49 (I): -2.103 -0.261 1.149 1.805 -1.525 -0.041 RESID 50 (V): ----- -0.352 -0.713 -0.030 -0.675 ----- RESID 51 (Q): -2.095 -0.321 -0.193 -0.121 -0.084 -0.527 RESID 52 (V): 1.229 -0.709 1.673 1.939 -1.874 0.317 RESID 53 (F): 4.242 -0.306 0.279 0.063 -0.169 0.143 RESID 54 (D): 6.282 -0.405 1.093 0.226 -1.372 0.454 RESID 55 (N): -3.674 -0.555 -1.008 1.519 -2.210 1.008 RESID 56 (T): -3.383 0.668 ----- 0.064 -0.157 -0.383 RESID 57 (P): ----- 0.212 2.195 0.352 1.691 ----- RESID 58 (A): -2.398 0.024 1.262 0.039 0.739 1.162 RESID 59 (A): 2.402 -0.049 0.102 0.274 0.908 0.309 RESID 60 (L): 0.034 -0.124 1.105 -0.610 -0.157 0.213 RESID 61 (D): -1.565 -0.185 0.115 2.382 2.686 -0.029 RESID 62 (G): -4.746 ----- -0.268 0.600 ----- -0.725 RESID 63 (T): 6.982 0.116 1.147 3.358 0.655 0.570 RESID 64 (V): -2.679 -0.132 -0.828 -0.012 2.583 0.921 RESID 65 (A): -0.184 -0.107 -1.445 0.088 2.653 1.420 RESID 66 (A): -2.184 -0.396 -0.175 -0.263 -0.160 0.036 RESID 67 (G): -1.482 ----- -0.767 0.383 ----- 0.317 RESID 68 (D): -0.954 0.022 0.551 1.281 -1.781 0.316 RESID 69 (E): 0.076 ----- 1.722 -1.185 1.743 -0.044 RESID 70 (I): -1.493 -0.044 -1.185 0.818 2.479 0.206 RESID 71 (T): -7.282 -0.096 2.191 -0.642 -0.944 0.016 RESID 72 (G): 3.608 ----- -0.285 1.013 ----- 0.158 RESID 73 (V): -1.138 ----- 0.365 1.946 1.519 -0.310 RESID 74 (N): 0.873 0.182 -0.127 -0.266 -1.533 0.832 RESID 75 (G): 1.227 ----- 0.198 0.420 ----- 0.649 RESID 76 (R): -1.470 -0.163 -0.580 -0.176 0.221 -0.234 RESID 77 (S): -3.279 -0.084 1.878 -0.286 -0.016 -0.295 RESID 78 (I): -0.214 0.100 -1.158 -1.997 -1.401 -0.214 RESID 79 (K): 0.372 -0.059 1.680 0.868 0.441 -0.286 RESID 80 (G): 0.132 ----- 0.402 0.358 ----- 0.612 RESID 81 (K): -2.382 -0.610 1.851 -0.597 0.092 -0.285 RESID 82 (T): -4.687 0.037 0.722 -0.054 -0.617 1.168 RESID 83 (K): -7.048 -0.065 -1.074 0.931 -0.276 0.105 RESID 84 (V): -1.823 -0.062 1.021 0.126 0.408 -0.644 RESID 85 (E): 1.652 -0.122 1.043 -0.229 0.899 0.122 RESID 86 (V): 3.142 -0.095 -0.672 0.791 0.673 -0.052 RESID 87 (A): -0.294 -0.039 0.212 0.642 0.338 0.274 RESID 88 (K): -1.976 0.048 ----- -0.002 -0.321 0.303 RESID 89 (M): -0.022 -0.105 -0.242 0.915 1.904 -0.560 RESID 90 (I): -1.428 -0.100 0.363 0.358 1.290 0.196 RESID 91 (Q): 2.036 -0.153 0.174 1.097 0.026 0.772 RESID 92 (E): -5.897 -0.046 -1.819 -1.202 0.388 -0.304 RESID 93 (V): 4.119 0.079 -0.004 -0.847 0.249 -0.458 RESID 94 (K): 9.435 ----- 0.412 -1.549 0.487 1.276 RESID 95 (G): 1.324 ----- 0.331 0.735 ----- -0.031 RESID 96 (E): 2.243 0.174 0.385 1.673 -1.933 0.773 RESID 97 (V): 4.996 0.128 -0.932 -0.111 -0.960 0.616 RESID 98 (T): 7.188 -0.823 -0.307 0.469 -0.156 1.159 RESID 99 (I): 5.924 -0.170 0.139 -0.847 -0.897 0.857 RESID 100 (H): 4.212 -0.444 -0.232 0.443 ----- -0.142 RESID 101 (Y): -0.704 0.220 0.639 0.191 0.770 -0.499 RESID 102 (N): 1.699 0.049 2.170 -1.118 0.288 0.280 RESID 103 (K): 4.893 ----- 1.879 -0.887 ----- 0.526 RESID 104 (L): 4.206 -0.237 ----- 0.651 -1.782 0.673 RESID 105 (Q): ----- -0.211 0.173 0.532 -0.217 ----- RESID 106 (A): -2.903 0.033 0.066 -0.552 0.654 -0.140 RESID 107 (D): 2.556 -0.400 0.005 3.163 -1.364 0.096 RESID 108 (P): ----- 0.141 0.453 -1.033 0.622 ----- RESID 109 (K): 2.502 0.088 -1.073 -0.936 0.166 -0.020 RESID 110 (Q): 1.116 -0.168 -0.078 0.523 0.005 -0.155 RESID 111 (L): -1.719 -0.349 -0.638 -0.796 -0.347 -0.422 RESID 112 (E): 0.200 -0.158 0.539 -0.001 0.763 -0.464 RESID 113 (V): -0.806 -0.008 -0.221 -0.411 0.222 0.027 RESID 114 (L): 4.114 -0.118 1.018 1.085 -0.135 0.492 RESID 115 (F): -2.005 -0.348 -0.133 0.681 -0.805 -0.142 RESID 116 (Q): -0.412 0.055 0.664 -0.538 -0.091 0.050 RESID 117 (G): 0.948 ----- ----- 0.410 ----- 0.663 RESID 118 (P): ----- 0.342 -0.622 0.454 -0.018 ----- RESID 119 (Q): 10.710 ----- 6.873 1.981 ----- 0.364 RESID 123 (R): ----- ----- -0.915 0.923 ----- ----- RESID 124 (H): -0.432 0.623 1.036 -2.350 0.077 -0.836 RESID 125 (W): ----- ----- -0.924 ----- ----- ----- RESID 126 (L): -2.076 -0.139 ----- 0.177 1.558 0.056 RESID 127 (K): 8.105 -0.908 0.549 2.072 -2.036 0.497 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 97 Average Difference: -0.643 +/- 3.837 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 109 Average Difference: 0.039 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 99 Average Difference: -0.271 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 107 Average Difference: -0.182 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 91 Average Difference: -0.132 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 97 Average Difference: -0.256 +/- 0.606 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.407 -0.182 RESID 15 (P): CA 63.508 63.508 62.731 0.777 RESID 15 (P): CB 32.090 32.090 32.099 -0.009 RESID 16 (G): N 108.829 108.829 109.843 -1.014 RESID 16 (G): C 173.398 173.398 174.238 -0.840 RESID 16 (G): CA 45.128 45.128 45.855 -0.727 RESID 16 (G): H 8.489 8.489 7.826 0.663 RESID 17 (I): N 121.763 121.763 119.029 2.734 RESID 17 (I): HA 4.554 4.554 4.808 -0.254 RESID 17 (I): C 174.332 174.332 174.505 -0.173 RESID 17 (I): CA 58.245 58.245 57.787 0.458 RESID 17 (I): CB 38.762 38.762 38.613 0.149 RESID 17 (I): H 8.014 8.014 7.757 0.257 RESID 18 (P): C 176.437 176.437 175.647 0.790 RESID 18 (P): CA 62.667 62.667 62.024 0.643 RESID 18 (P): CB 32.469 32.469 32.213 0.256 RESID 19 (V): N 123.849 123.849 118.628 5.221 RESID 19 (V): HA 4.550 4.550 3.857 0.693 RESID 19 (V): C 174.453 174.453 174.881 -0.428 RESID 19 (V): CA 59.846 59.846 62.213 -2.367 RESID 19 (V): CB 33.510 33.510 31.080 2.430 RESID 19 (V): H 8.754 8.754 8.164 0.590 RESID 20 (P): HA 5.338 5.338 4.778 0.560 RESID 20 (P): C 177.585 177.585 176.049 1.536 RESID 20 (P): CA 62.406 62.406 61.738 0.668 RESID 20 (P): CB 32.891 32.891 32.436 0.455 RESID 21 (G): N 108.426 108.426 112.003 -3.577 RESID 21 (G): C 171.443 171.443 171.860 -0.417 RESID 21 (G): CA 44.581 44.581 43.477 1.104 RESID 21 (G): H 8.258 8.258 8.807 -0.549 RESID 22 (K): N 117.372 117.372 121.672 -4.300 RESID 22 (K): HA 4.039 4.039 5.131 -1.092 RESID 22 (K): C 174.463 174.463 174.494 -0.031 RESID 22 (K): CA 55.263 55.263 54.432 0.831 RESID 22 (K): CB 35.227 35.227 34.186 1.041 RESID 22 (K): H 8.175 8.175 7.951 0.224 RESID 23 (V): N 120.387 120.387 117.041 3.346 RESID 23 (V): HA 4.708 4.708 4.681 0.027 RESID 23 (V): C 171.873 171.873 173.961 -2.088 RESID 23 (V): CA 59.866 59.866 59.612 0.254 RESID 23 (V): CB 35.269 35.269 35.149 0.120 RESID 23 (V): H 8.862 8.862 8.273 0.589 RESID 24 (T): N 125.797 125.797 118.694 7.103 RESID 24 (T): HA 5.121 5.121 5.169 -0.048 RESID 24 (T): C 173.407 173.407 173.384 0.023 RESID 24 (T): CA 62.115 62.115 60.469 1.646 RESID 24 (T): CB 69.606 69.606 69.521 0.085 RESID 24 (T): H 8.859 8.859 8.355 0.504 RESID 25 (L): N 127.960 127.960 126.594 1.366 RESID 25 (L): HA 4.809 4.809 4.920 -0.111 RESID 25 (L): C 175.029 175.029 175.311 -0.282 RESID 25 (L): CA 52.623 52.623 52.377 0.246 RESID 25 (L): CB 46.242 46.242 45.377 0.865 RESID 25 (L): H 9.258 9.258 8.721 0.537 RESID 26 (Q): N 120.858 120.858 116.702 4.156 RESID 26 (Q): HA 4.482 4.482 4.637 -0.155 RESID 26 (Q): C 174.515 174.515 175.950 -1.435 RESID 26 (Q): CA 54.576 54.576 53.603 0.973 RESID 26 (Q): CB 29.516 29.516 30.998 -1.482 RESID 26 (Q): H 8.530 8.530 8.178 0.352 RESID 27 (K): N 119.583 119.583 120.940 -1.357 RESID 27 (K): HA 4.180 4.180 4.250 -0.070 RESID 27 (K): C 177.468 177.468 176.882 0.586 RESID 27 (K): CA 55.956 55.956 56.548 -0.592 RESID 27 (K): CB 34.099 34.099 32.574 1.526 RESID 27 (K): H 8.099 8.099 8.405 -0.306 RESID 28 (D): N 121.439 121.439 121.137 0.302 RESID 28 (D): HA 4.590 4.590 4.674 -0.084 RESID 28 (D): C 178.392 178.392 177.727 0.665 RESID 28 (D): CA 52.426 52.426 53.226 -0.800 RESID 28 (D): CB 41.377 41.377 42.953 -1.576 RESID 28 (D): H 8.888 8.888 8.649 0.239 RESID 29 (A): N 119.578 119.578 123.889 -4.311 RESID 29 (A): HA 4.188 4.188 4.106 0.082 RESID 29 (A): C 178.763 178.763 178.213 0.550 RESID 29 (A): CA 54.434 54.434 54.534 -0.100 RESID 29 (A): CB 18.293 18.293 18.634 -0.341 RESID 29 (A): H 8.392 8.392 8.755 -0.363 RESID 30 (Q): N 117.564 117.564 116.951 0.613 RESID 30 (Q): HA 4.399 4.399 4.344 0.055 RESID 30 (Q): C 175.168 175.168 175.493 -0.325 RESID 30 (Q): CA 55.339 55.339 55.323 0.016 RESID 30 (Q): CB 28.589 28.589 29.520 -0.931 RESID 30 (Q): H 8.353 8.353 7.837 0.516 RESID 31 (N): N 115.365 115.365 116.954 -1.589 RESID 31 (N): HA 4.315 4.315 4.377 -0.062 RESID 31 (N): C 174.043 174.043 173.267 0.776 RESID 31 (N): CA 54.303 54.303 54.275 0.028 RESID 31 (N): CB 37.610 37.610 37.845 -0.235 RESID 31 (N): H 8.521 8.521 8.195 0.326 RESID 32 (L): N 118.660 118.660 110.174 8.486 RESID 32 (L): HA 4.900 4.900 4.787 0.113 RESID 32 (L): C 178.117 178.117 176.023 2.094 RESID 32 (L): CA 53.957 53.957 53.845 0.112 RESID 32 (L): CB 44.774 44.774 43.827 0.947 RESID 32 (L): H 8.155 8.155 7.299 0.856 RESID 33 (I): N 116.785 116.785 117.185 -0.400 RESID 33 (I): HA 4.674 4.674 4.388 0.286 RESID 33 (I): C 176.185 176.185 176.722 -0.537 RESID 33 (I): CA 62.602 62.602 61.546 1.056 RESID 33 (I): CB 39.016 39.016 39.330 -0.314 RESID 33 (I): H 11.488 11.488 8.371 3.117 RESID 34 (G): N 111.234 111.234 107.831 3.403 RESID 34 (G): C 173.993 173.993 173.901 0.092 RESID 34 (G): CA 45.980 45.980 44.792 1.188 RESID 34 (G): H 9.854 9.854 8.543 1.311 RESID 35 (I): N 111.117 111.117 113.481 -2.364 RESID 35 (I): HA 5.535 5.535 5.004 0.531 RESID 35 (I): C 175.033 175.033 173.862 1.171 RESID 35 (I): CA 58.415 58.415 57.716 0.699 RESID 35 (I): CB 41.577 41.577 42.110 -0.533 RESID 35 (I): H 7.835 7.835 6.928 0.907 RESID 36 (S): N 114.908 114.908 115.349 -0.441 RESID 36 (S): HA 4.232 4.232 4.854 -0.622 RESID 36 (S): C 174.735 174.735 172.745 1.990 RESID 36 (S): CA 56.121 56.121 57.075 -0.954 RESID 36 (S): CB 66.097 66.097 65.374 0.724 RESID 36 (S): H 8.623 8.623 8.030 0.593 RESID 37 (I): N 117.739 117.739 125.485 -7.746 RESID 37 (I): C 174.340 174.340 175.908 -1.568 RESID 37 (I): CA 59.123 59.123 59.669 -0.546 RESID 37 (I): CB 41.637 41.637 41.442 0.195 RESID 37 (I): H 9.130 9.130 8.632 0.498 RESID 38 (G): N 108.069 108.069 112.735 -4.666 RESID 38 (G): CA 44.112 44.112 45.497 -1.385 RESID 38 (G): H 8.841 8.841 7.768 1.073 RESID 39 (G): N 109.016 109.016 106.568 2.448 RESID 39 (G): C 173.956 173.956 174.483 -0.527 RESID 39 (G): H 8.187 8.187 7.928 0.259 RESID 40 (G): N 111.783 111.783 108.681 3.102 RESID 40 (G): C 174.255 174.255 174.962 -0.707 RESID 40 (G): CA 47.098 47.098 46.747 0.351 RESID 40 (G): H 8.275 8.275 7.971 0.304 RESID 41 (A): N 123.128 123.128 124.422 -1.294 RESID 41 (A): HA 4.559 4.559 4.380 0.179 RESID 41 (A): CA 51.073 51.073 50.952 0.121 RESID 41 (A): CB 21.926 21.926 17.290 4.636 RESID 41 (A): H 8.012 8.012 7.909 0.103 RESID 43 (Y): HA 4.549 4.549 4.993 -0.444 RESID 43 (Y): CA 57.147 57.147 56.859 0.288 RESID 43 (Y): CB 37.495 37.495 39.724 -2.229 RESID 44 (C): N 119.332 119.332 120.433 -1.101 RESID 44 (C): HA 4.859 4.859 4.565 0.294 RESID 44 (C): CA 57.406 57.406 60.496 -3.090 RESID 44 (C): CB 27.673 27.673 25.778 1.895 RESID 44 (C): H 7.504 7.504 8.280 -0.776 RESID 45 (P): HA 4.413 4.413 4.834 -0.421 RESID 45 (P): CA 64.885 64.885 62.017 2.868 RESID 45 (P): CB 32.318 32.318 32.593 -0.275 RESID 46 (C): N 117.327 117.327 116.723 0.604 RESID 46 (C): C 172.064 172.064 175.114 -3.050 RESID 46 (C): CA 60.066 60.066 57.666 2.400 RESID 46 (C): CB 28.715 28.715 31.253 -2.538 RESID 46 (C): H 7.973 7.973 8.612 -0.639 RESID 47 (L): N 124.270 124.270 115.705 8.565 RESID 47 (L): HA 4.928 4.928 4.482 0.446 RESID 47 (L): C 175.076 175.076 176.602 -1.526 RESID 47 (L): CA 53.278 53.278 56.231 -2.953 RESID 47 (L): CB 44.321 44.321 41.211 3.110 RESID 47 (L): H 8.629 8.629 8.664 -0.035 RESID 48 (Y): N 119.326 119.326 115.791 3.535 RESID 48 (Y): HA 5.255 5.255 4.353 0.902 RESID 48 (Y): C 175.766 175.766 175.222 0.544 RESID 48 (Y): CA 56.696 56.696 61.239 -4.543 RESID 48 (Y): CB 42.590 42.590 37.071 5.519 RESID 48 (Y): H 8.761 8.761 7.737 1.024 RESID 49 (I): N 120.259 120.259 120.459 -0.200 RESID 49 (I): HA 4.215 4.215 4.753 -0.538 RESID 49 (I): C 177.429 177.429 175.740 1.689 RESID 49 (I): CA 62.456 62.456 59.285 3.171 RESID 49 (I): CB 37.352 37.352 38.270 -0.918 RESID 49 (I): H 8.959 8.959 7.764 1.195 RESID 50 (V): HA 3.937 3.937 3.956 -0.019 RESID 50 (V): C 174.408 174.408 175.118 -0.710 RESID 50 (V): CA 62.259 62.259 63.170 -0.911 RESID 50 (V): CB 31.584 31.584 31.816 -0.232 RESID 51 (Q): N 116.821 116.821 117.733 -0.912 RESID 51 (Q): HA 4.103 4.103 4.372 -0.269 RESID 51 (Q): C 172.856 172.856 173.001 -0.145 RESID 51 (Q): CA 55.127 55.127 55.077 0.050 RESID 51 (Q): CB 32.376 32.376 32.216 0.160 RESID 51 (Q): H 6.967 6.967 7.333 -0.366 RESID 52 (V): N 123.482 123.482 122.141 1.341 RESID 52 (V): HA 4.277 4.277 4.427 -0.150 RESID 52 (V): C 176.198 176.198 174.417 1.781 RESID 52 (V): CA 61.574 61.574 59.542 2.032 RESID 52 (V): CB 32.875 32.875 34.658 -1.783 RESID 52 (V): H 8.447 8.447 8.174 0.273 RESID 53 (F): N 128.296 128.296 124.504 3.792 RESID 53 (F): HA 4.400 4.400 4.766 -0.366 RESID 53 (F): C 175.299 175.299 175.318 -0.019 RESID 53 (F): CA 58.494 58.494 56.964 1.530 RESID 53 (F): CB 39.561 39.561 39.205 0.356 RESID 53 (F): H 8.707 8.707 7.881 0.826 RESID 54 (D): N 122.696 122.696 115.826 6.870 RESID 54 (D): HA 4.272 4.272 4.652 -0.380 RESID 54 (D): C 176.837 176.837 176.049 0.788 RESID 54 (D): CA 55.291 55.291 54.929 0.362 RESID 54 (D): CB 41.093 41.093 42.601 -1.508 RESID 54 (D): H 8.901 8.901 8.434 0.467 RESID 55 (N): N 113.923 113.923 116.705 -2.782 RESID 55 (N): HA 4.258 4.258 4.824 -0.566 RESID 55 (N): C 173.714 173.714 174.660 -0.946 RESID 55 (N): CA 54.958 54.958 53.615 1.343 RESID 55 (N): CB 37.150 37.150 39.445 -2.295 RESID 55 (N): H 9.319 9.319 8.278 1.041 RESID 56 (T): N 108.020 108.020 110.482 -2.462 RESID 56 (T): HA 5.377 5.377 4.799 0.578 RESID 56 (T): CA 59.712 59.712 59.349 0.363 RESID 56 (T): CB 69.529 69.529 69.781 -0.252 RESID 56 (T): H 7.149 7.149 7.458 -0.309 RESID 57 (P): HA 4.304 4.304 4.067 0.237 RESID 57 (P): C 180.141 180.141 177.894 2.247 RESID 57 (P): CA 66.090 66.090 65.632 0.458 RESID 57 (P): CB 33.194 33.194 31.465 1.728 RESID 58 (A): N 116.854 116.854 119.393 -2.539 RESID 58 (A): HA 4.035 4.035 3.984 0.051 RESID 58 (A): C 180.647 180.647 179.349 1.298 RESID 58 (A): CA 55.195 55.195 55.149 0.046 RESID 58 (A): CB 18.880 18.880 18.033 0.847 RESID 58 (A): H 8.938 8.938 7.930 1.008 RESID 59 (A): N 123.250 123.250 120.987 2.263 RESID 59 (A): HA 4.030 4.030 4.024 0.006 RESID 59 (A): C 179.852 179.852 179.768 0.084 RESID 59 (A): CA 54.939 54.939 54.592 0.347 RESID 59 (A): CB 19.688 19.688 18.737 0.951 RESID 59 (A): H 7.658 7.658 7.312 0.346 RESID 60 (L): N 118.654 118.654 118.337 0.317 RESID 60 (L): HA 4.026 4.026 4.167 -0.141 RESID 60 (L): C 179.238 179.238 178.158 1.080 RESID 60 (L): CA 57.261 57.261 57.808 -0.547 RESID 60 (L): CB 41.445 41.445 41.621 -0.176 RESID 60 (L): H 8.636 8.636 8.464 0.172 RESID 61 (D): N 117.382 117.382 119.074 -1.692 RESID 61 (D): HA 4.421 4.421 4.617 -0.196 RESID 61 (D): C 177.668 177.668 177.702 -0.034 RESID 61 (D): CA 57.087 57.087 54.591 2.496 RESID 61 (D): CB 44.478 44.478 41.698 2.780 RESID 61 (D): H 7.665 7.665 7.728 -0.063 RESID 62 (G): N 103.228 103.228 109.215 -5.987 RESID 62 (G): C 174.776 174.776 174.846 -0.070 RESID 62 (G): CA 46.533 46.533 46.040 0.493 RESID 62 (G): H 7.216 7.216 8.123 -0.907 RESID 63 (T): N 117.230 117.230 110.950 6.280 RESID 63 (T): HA 3.907 3.907 3.722 0.185 RESID 63 (T): C 175.961 175.961 174.059 1.902 RESID 63 (T): CA 66.478 66.478 63.229 3.249 RESID 63 (T): CB 68.268 68.268 66.333 1.935 RESID 63 (T): H 8.319 8.319 7.671 0.648 RESID 64 (V): N 113.826 113.826 112.603 1.223 RESID 64 (V): HA 3.950 3.950 4.041 -0.091 RESID 64 (V): C 173.883 173.883 174.741 -0.858 RESID 64 (V): CA 60.708 60.708 59.966 0.742 RESID 64 (V): CB 33.079 33.079 31.530 1.549 RESID 64 (V): H 8.147 8.147 7.224 0.923 RESID 65 (A): N 123.521 123.521 123.753 -0.232 RESID 65 (A): HA 4.414 4.414 4.371 0.043 RESID 65 (A): C 175.247 175.247 176.656 -1.409 RESID 65 (A): CA 50.440 50.440 50.711 -0.271 RESID 65 (A): CB 23.266 23.266 20.204 3.062 RESID 65 (A): H 8.633 8.633 7.508 1.125 RESID 66 (A): N 120.818 120.818 122.428 -1.610 RESID 66 (A): HA 3.720 3.720 3.745 -0.025 RESID 66 (A): C 178.411 178.411 178.509 -0.098 RESID 66 (A): CA 53.016 53.016 53.141 -0.125 RESID 66 (A): CB 17.840 17.840 18.382 -0.542 RESID 66 (A): H 8.451 8.451 8.269 0.182 RESID 67 (G): N 112.260 112.260 112.634 -0.374 RESID 67 (G): C 173.296 173.296 173.908 -0.612 RESID 67 (G): CA 45.025 45.025 44.633 0.392 RESID 67 (G): H 9.600 9.600 8.641 0.959 RESID 68 (D): N 121.293 121.293 120.615 0.678 RESID 68 (D): HA 4.861 4.861 4.720 0.141 RESID 68 (D): C 174.937 174.937 174.469 0.468 RESID 68 (D): CA 55.641 55.641 53.713 1.928 RESID 68 (D): CB 40.696 40.696 43.060 -2.364 RESID 68 (D): H 8.043 8.043 7.562 0.481 RESID 69 (E): N 122.814 122.814 121.246 1.568 RESID 69 (E): C 177.202 177.202 176.139 1.063 RESID 69 (E): CA 54.472 54.472 54.405 0.067 RESID 69 (E): CB 32.800 32.800 30.024 2.776 RESID 69 (E): H 8.455 8.455 8.155 0.300 RESID 70 (I): N 125.862 125.862 127.400 -1.538 RESID 70 (I): HA 4.526 4.526 4.461 0.065 RESID 70 (I): C 175.035 175.035 176.206 -1.171 RESID 70 (I): CA 60.918 60.918 60.656 0.263 RESID 70 (I): CB 39.236 39.236 35.529 3.707 RESID 70 (I): H 8.619 8.619 9.121 -0.502 RESID 71 (T): N 115.507 115.507 121.255 -5.748 RESID 71 (T): HA 4.513 4.513 4.340 0.173 RESID 71 (T): C 176.425 176.425 173.580 2.845 RESID 71 (T): CA 61.158 61.158 62.117 -0.959 RESID 71 (T): CB 69.604 69.604 70.294 -0.690 RESID 71 (T): H 9.242 9.242 8.805 0.437 RESID 72 (G): N 111.789 111.789 108.290 3.499 RESID 72 (G): C 170.981 170.981 171.369 -0.388 RESID 72 (G): CA 46.554 46.554 45.191 1.363 RESID 72 (G): H 7.883 7.883 7.527 0.356 RESID 73 (V): N 119.277 119.277 123.070 -3.793 RESID 73 (V): C 175.951 175.951 175.396 0.555 RESID 73 (V): CA 60.982 60.982 60.154 0.828 RESID 73 (V): CB 36.197 36.197 34.244 1.953 RESID 73 (V): H 8.424 8.424 8.773 -0.349 RESID 74 (N): N 127.731 127.731 127.506 0.225 RESID 74 (N): HA 4.520 4.520 4.413 0.107 RESID 74 (N): C 174.878 174.878 174.640 0.238 RESID 74 (N): CA 54.418 54.418 54.098 0.320 RESID 74 (N): CB 36.655 36.655 37.412 -0.757 RESID 74 (N): H 10.384 10.384 8.929 1.455 RESID 75 (G): N 104.633 104.633 102.034 2.599 RESID 75 (G): C 173.610 173.610 173.314 0.296 RESID 75 (G): CA 45.261 45.261 44.901 0.360 RESID 75 (G): H 8.926 8.926 7.966 0.960 RESID 76 (R): N 120.451 120.451 120.074 0.377 RESID 76 (R): HA 4.501 4.501 4.663 -0.162 RESID 76 (R): C 175.085 175.085 175.550 -0.465 RESID 76 (R): CA 54.252 54.252 54.006 0.246 RESID 76 (R): CB 31.482 31.482 31.926 -0.444 RESID 76 (R): H 7.753 7.753 7.726 0.027 RESID 77 (S): N 116.586 116.586 117.080 -0.494 RESID 77 (S): HA 4.483 4.483 4.465 0.018 RESID 77 (S): C 176.953 176.953 175.822 1.131 RESID 77 (S): CA 58.292 58.292 58.561 -0.269 RESID 77 (S): CB 63.643 63.643 63.727 -0.084 RESID 77 (S): H 8.555 8.555 8.711 -0.157 RESID 78 (I): N 116.618 116.618 120.111 -3.493 RESID 78 (I): HA 4.420 4.420 4.075 0.345 RESID 78 (I): C 175.072 175.072 176.134 -1.062 RESID 78 (I): CA 59.122 59.122 61.508 -2.386 RESID 78 (I): CB 36.758 36.758 37.571 -0.813 RESID 78 (I): H 7.599 7.599 7.659 -0.060 RESID 79 (K): N 123.287 123.287 122.972 0.315 RESID 79 (K): HA 4.049 4.049 3.952 0.097 RESID 79 (K): C 178.333 178.333 176.740 1.593 RESID 79 (K): CA 58.321 58.321 57.898 0.423 RESID 79 (K): CB 31.635 31.635 31.299 0.336 RESID 79 (K): H 7.898 7.898 7.478 0.420 RESID 80 (G): N 114.933 114.933 113.498 1.435 RESID 80 (G): C 174.385 174.385 174.115 0.270 RESID 80 (G): CA 45.518 45.518 45.105 0.414 RESID 80 (G): H 8.999 8.999 8.068 0.931 RESID 81 (K): N 119.403 119.403 120.242 -0.839 RESID 81 (K): HA 4.043 4.043 4.764 -0.721 RESID 81 (K): C 177.064 177.064 175.172 1.892 RESID 81 (K): CA 54.722 54.722 55.227 -0.505 RESID 81 (K): CB 33.560 33.560 34.474 -0.914 RESID 81 (K): H 7.845 7.845 8.183 -0.338 RESID 82 (T): N 112.066 112.066 114.207 -2.141 RESID 82 (T): HA 4.666 4.666 4.769 -0.103 RESID 82 (T): C 175.955 175.955 174.891 1.064 RESID 82 (T): CA 60.438 60.438 60.208 0.230 RESID 82 (T): CB 71.629 71.629 72.786 -1.157 RESID 82 (T): H 9.153 9.153 8.103 1.050 RESID 83 (K): N 118.730 118.730 122.857 -4.127 RESID 83 (K): HA 3.870 3.870 4.017 -0.147 RESID 83 (K): C 177.464 177.464 178.641 -1.177 RESID 83 (K): CA 60.357 60.357 59.533 0.824 RESID 83 (K): CB 31.350 31.350 32.129 -0.779 RESID 83 (K): H 8.969 8.969 8.771 0.198 RESID 84 (V): N 117.444 117.444 118.736 -1.292 RESID 84 (V): HA 3.633 3.633 3.760 -0.127 RESID 84 (V): C 178.315 178.315 177.431 0.884 RESID 84 (V): CA 66.079 66.079 65.650 0.429 RESID 84 (V): CB 32.091 32.091 31.469 0.622 RESID 84 (V): H 7.631 7.631 8.200 -0.569 RESID 85 (E): N 120.890 120.890 118.895 1.995 RESID 85 (E): HA 3.964 3.964 4.136 -0.172 RESID 85 (E): C 179.971 179.971 178.954 1.017 RESID 85 (E): CA 59.316 59.316 59.435 -0.119 RESID 85 (E): CB 30.355 30.355 29.519 0.836 RESID 85 (E): H 7.617 7.617 7.490 0.127 RESID 86 (V): N 121.246 121.246 118.410 2.836 RESID 86 (V): HA 3.630 3.630 3.967 -0.337 RESID 86 (V): C 177.217 177.217 178.047 -0.830 RESID 86 (V): CA 66.678 66.678 64.851 1.827 RESID 86 (V): CB 31.307 31.307 30.618 0.689 RESID 86 (V): H 8.368 8.368 8.379 -0.011 RESID 87 (A): N 122.148 122.148 123.398 -1.250 RESID 87 (A): HA 3.947 3.947 3.902 0.045 RESID 87 (A): C 179.545 179.545 179.327 0.218 RESID 87 (A): CA 55.851 55.851 55.525 0.326 RESID 87 (A): CB 18.491 18.491 18.021 0.470 RESID 87 (A): H 8.577 8.577 8.485 0.092 RESID 88 (K): N 117.733 117.733 119.462 -1.729 RESID 88 (K): HA 4.051 4.051 4.008 0.043 RESID 88 (K): CA 59.393 59.393 59.128 0.265 RESID 88 (K): CB 32.058 32.058 32.362 -0.304 RESID 88 (K): H 7.854 7.854 7.440 0.414 RESID 89 (M): N 117.676 117.676 118.067 -0.391 RESID 89 (M): HA 4.048 4.048 4.088 -0.040 RESID 89 (M): C 178.791 178.791 178.741 0.050 RESID 89 (M): CA 59.128 59.128 59.352 -0.224 RESID 89 (M): CB 33.801 33.801 32.592 1.209 RESID 89 (M): H 7.759 7.759 8.132 -0.373 RESID 90 (I): N 117.305 117.305 118.732 -1.427 RESID 90 (I): HA 3.590 3.590 3.799 -0.209 RESID 90 (I): C 178.658 178.658 178.294 0.364 RESID 90 (I): CA 65.482 65.482 63.156 2.326 RESID 90 (I): CB 38.845 38.845 36.825 2.020 RESID 90 (I): H 7.972 7.972 8.210 -0.238 RESID 91 (Q): N 120.935 120.935 119.154 1.781 RESID 91 (Q): HA 3.998 3.998 4.165 -0.167 RESID 91 (Q): C 178.274 178.274 178.738 -0.464 RESID 91 (Q): CA 59.151 59.151 58.445 0.706 RESID 91 (Q): CB 28.934 28.934 28.925 0.009 RESID 91 (Q): H 8.826 8.826 8.237 0.589 RESID 92 (E): N 115.213 115.213 121.876 -6.663 RESID 92 (E): HA 4.061 4.061 4.052 0.009 RESID 92 (E): C 176.824 176.824 178.127 -1.303 RESID 92 (E): CA 58.006 58.006 59.513 -1.507 RESID 92 (E): CB 29.890 29.890 29.561 0.329 RESID 92 (E): H 8.020 8.020 8.194 -0.174 RESID 93 (V): N 119.047 119.047 115.852 3.195 RESID 93 (V): HA 3.930 3.930 3.714 0.216 RESID 93 (V): C 176.016 176.016 176.508 -0.492 RESID 93 (V): CA 63.153 63.153 64.475 -1.322 RESID 93 (V): CB 32.154 32.154 32.008 0.146 RESID 93 (V): H 7.073 7.073 7.526 -0.453 RESID 94 (K): N 128.366 128.366 119.219 9.147 RESID 94 (K): C 177.460 177.460 176.219 1.241 RESID 94 (K): CA 55.753 55.753 56.593 -0.840 RESID 94 (K): CB 32.332 32.332 30.491 1.841 RESID 94 (K): H 8.762 8.762 7.804 0.958 RESID 95 (G): N 112.528 112.528 107.838 4.690 RESID 95 (G): C 173.468 173.468 173.641 -0.173 RESID 95 (G): CA 46.243 46.243 45.005 1.238 RESID 95 (G): H 8.673 8.673 8.569 0.104 RESID 96 (E): N 121.485 121.485 120.176 1.309 RESID 96 (E): HA 4.749 4.749 4.844 -0.095 RESID 96 (E): C 174.583 174.583 174.519 0.064 RESID 96 (E): CA 55.821 55.821 54.948 0.873 RESID 96 (E): CB 31.410 31.410 32.886 -1.476 RESID 96 (E): H 8.297 8.297 7.937 0.360 RESID 97 (V): N 120.501 120.501 117.860 2.641 RESID 97 (V): HA 4.665 4.665 4.359 0.306 RESID 97 (V): C 173.047 173.047 174.054 -1.007 RESID 97 (V): CA 60.114 60.114 61.257 -1.143 RESID 97 (V): CB 35.184 35.184 36.244 -1.060 RESID 97 (V): H 9.096 9.096 8.209 0.887 RESID 98 (T): N 125.019 125.019 123.392 1.627 RESID 98 (T): HA 4.076 4.076 5.216 -1.140 RESID 98 (T): C 173.807 173.807 172.912 0.895 RESID 98 (T): CA 61.735 61.735 61.322 0.413 RESID 98 (T): CB 69.531 69.531 71.243 -1.712 RESID 98 (T): H 9.352 9.352 8.193 1.159 RESID 99 (I): N 128.383 128.383 120.619 7.764 RESID 99 (I): HA 4.661 4.661 4.941 -0.280 RESID 99 (I): C 174.614 174.614 174.018 0.596 RESID 99 (I): CA 58.258 58.258 58.960 -0.702 RESID 99 (I): CB 38.528 38.528 40.652 -2.124 RESID 99 (I): H 9.329 9.329 8.969 0.360 RESID 100 (H): N 128.279 128.279 123.710 4.569 RESID 100 (H): HA 4.948 4.948 5.283 -0.335 RESID 100 (H): C 174.787 174.787 174.803 -0.016 RESID 100 (H): CA 54.620 54.620 53.823 0.797 RESID 100 (H): H 8.647 8.647 8.476 0.171 RESID 101 (Y): N 121.320 121.320 121.435 -0.115 RESID 101 (Y): HA 5.947 5.947 5.671 0.276 RESID 101 (Y): C 173.769 173.769 173.228 0.541 RESID 101 (Y): CA 55.669 55.669 55.116 0.553 RESID 101 (Y): CB 42.195 42.195 41.008 1.187 RESID 101 (Y): H 8.414 8.414 9.161 -0.747 RESID 102 (N): N 116.679 116.679 116.947 -0.268 RESID 102 (N): HA 5.335 5.335 5.450 -0.115 RESID 102 (N): C 175.406 175.406 174.286 1.120 RESID 102 (N): CA 51.961 51.961 52.390 -0.429 RESID 102 (N): CB 41.800 41.800 43.150 -1.350 RESID 102 (N): H 9.282 9.282 8.808 0.474 RESID 103 (K): N 124.129 124.129 119.524 4.605 RESID 103 (K): C 176.678 176.678 175.558 1.120 RESID 103 (K): CA 55.006 55.006 54.411 0.595 RESID 103 (K): H 8.949 8.949 8.579 0.370 RESID 104 (L): N 127.043 127.043 116.629 10.414 RESID 104 (L): HA 4.425 4.425 4.150 0.275 RESID 104 (L): CA 55.060 55.060 55.704 -0.644 RESID 104 (L): CB 42.559 42.559 41.237 1.322 RESID 104 (L): H 9.150 9.150 8.495 0.655 RESID 105 (Q): HA 4.315 4.315 4.503 -0.188 RESID 105 (Q): C 175.070 175.070 174.125 0.945 RESID 105 (Q): CA 55.490 55.490 55.580 -0.090 RESID 105 (Q): CB 28.909 28.909 29.771 -0.862 RESID 106 (A): N 125.133 125.133 122.356 2.777 RESID 106 (A): HA 4.366 4.366 4.483 -0.117 RESID 106 (A): C 176.392 176.392 176.068 0.324 RESID 106 (A): CA 51.723 51.723 51.508 0.215 RESID 106 (A): CB 20.185 20.185 20.316 -0.131 RESID 106 (A): H 8.226 8.226 7.858 0.368 RESID 107 (D): N 122.013 122.013 119.920 2.093 RESID 107 (D): HA 4.413 4.413 4.895 -0.482 RESID 107 (D): C 175.019 175.019 174.448 0.571 RESID 107 (D): CA 55.642 55.642 52.392 3.250 RESID 107 (D): CB 41.266 41.266 42.495 -1.229 RESID 107 (D): H 8.429 8.429 7.947 0.482 RESID 108 (P): HA 4.207 4.207 4.093 0.114 RESID 108 (P): C 178.840 178.840 178.237 0.603 RESID 108 (P): CA 65.396 65.396 66.274 -0.878 RESID 108 (P): CB 32.181 32.181 31.699 0.482 RESID 109 (K): N 117.942 117.942 114.305 3.637 RESID 109 (K): HA 4.143 4.143 4.066 0.077 RESID 109 (K): C 178.099 178.099 178.749 -0.650 RESID 109 (K): CA 58.167 58.167 59.041 -0.874 RESID 109 (K): CB 31.649 31.649 31.475 0.174 RESID 109 (K): H 8.335 8.335 8.286 0.049 RESID 110 (Q): N 119.159 119.159 118.892 0.267 RESID 110 (Q): HA 4.130 4.130 4.338 -0.208 RESID 110 (Q): C 178.298 178.298 178.386 -0.088 RESID 110 (Q): CA 57.660 57.660 57.102 0.558 RESID 110 (Q): CB 28.720 28.720 28.608 0.112 RESID 110 (Q): H 7.985 7.985 7.861 0.124 RESID 111 (L): N 120.490 120.490 122.048 -1.558 RESID 111 (L): HA 3.877 3.877 4.146 -0.269 RESID 111 (L): C 177.729 177.729 178.277 -0.548 RESID 111 (L): CA 57.049 57.049 58.386 -1.337 RESID 111 (L): CB 41.466 41.466 41.746 -0.280 RESID 111 (L): H 7.994 7.994 8.597 -0.603 RESID 112 (E): N 118.251 118.251 118.499 -0.248 RESID 112 (E): HA 3.972 3.972 4.166 -0.194 RESID 112 (E): C 178.402 178.402 179.178 -0.776 RESID 112 (E): CA 59.056 59.056 59.087 -0.030 RESID 112 (E): CB 29.732 29.732 28.986 0.746 RESID 112 (E): H 7.760 7.760 7.729 0.031 RESID 113 (V): N 117.229 117.229 120.356 -3.127 RESID 113 (V): HA 3.762 3.762 3.838 -0.076 RESID 113 (V): C 178.107 178.107 177.908 0.199 RESID 113 (V): CA 64.791 64.791 65.891 -1.100 RESID 113 (V): CB 32.149 32.149 31.751 0.398 RESID 113 (V): H 7.437 7.437 7.295 0.142 RESID 114 (L): N 122.124 122.124 119.644 2.480 RESID 114 (L): HA 4.033 4.033 4.148 -0.115 RESID 114 (L): C 178.506 178.506 178.266 0.240 RESID 114 (L): CA 57.243 57.243 56.715 0.528 RESID 114 (L): CB 42.028 42.028 41.874 0.153 RESID 114 (L): H 7.765 7.765 7.760 0.005 RESID 115 (F): N 115.346 115.346 118.603 -3.257 RESID 115 (F): HA 4.224 4.224 4.145 0.079 RESID 115 (F): C 175.621 175.621 176.685 -1.064 RESID 115 (F): CA 57.537 57.537 60.393 -2.856 RESID 115 (F): CB 38.057 38.057 39.695 -1.638 RESID 115 (F): H 7.805 7.805 7.809 -0.004 RESID 116 (Q): N 119.021 119.021 116.095 2.926 RESID 116 (Q): HA 4.407 4.407 4.325 0.082 RESID 116 (Q): C 176.402 176.402 175.641 0.761 RESID 116 (Q): CA 55.521 55.521 55.981 -0.460 RESID 116 (Q): CB 29.170 29.170 31.851 -2.681 RESID 116 (Q): H 7.974 7.974 7.650 0.324 RESID 117 (G): N 108.868 108.868 109.450 -0.582 RESID 117 (G): CA 45.124 45.124 44.926 0.198 RESID 117 (G): H 8.195 8.195 8.082 0.113 RESID 118 (P): HA 4.490 4.490 4.491 -0.001 RESID 118 (P): C 176.001 176.001 176.585 -0.584 RESID 118 (P): CA 63.523 63.523 63.002 0.521 RESID 118 (P): CB 32.078 32.078 32.511 -0.433 RESID 119 (Q): N 126.950 126.950 124.198 2.752 RESID 119 (Q): C 181.211 181.211 175.805 5.406 RESID 119 (Q): CA 57.416 57.416 55.124 2.292 RESID 119 (Q): H 8.079 8.079 8.804 -0.725 RESID 123 (R): C 174.608 174.608 174.405 0.203 RESID 123 (R): CA 55.099 55.099 56.520 -1.421 RESID 124 (H): N 122.212 122.212 119.922 2.290 RESID 124 (H): HA 4.718 4.718 4.627 0.091 RESID 124 (H): C 176.040 176.040 174.326 1.714 RESID 124 (H): CA 54.213 54.213 54.969 -0.756 RESID 124 (H): CB 31.164 31.164 29.664 1.500 RESID 124 (H): H 7.640 7.640 8.296 -0.656 RESID 125 (W): C 176.168 176.168 175.943 0.225 RESID 126 (L): N 121.893 121.893 119.968 1.925 RESID 126 (L): HA 4.869 4.869 4.517 0.352 RESID 126 (L): CA 54.151 54.151 53.996 0.155 RESID 126 (L): CB 45.144 45.144 44.417 0.727 RESID 126 (L): H 8.606 8.606 8.699 -0.093 RESID 127 (K): N 125.850 125.850 119.240 6.610 RESID 127 (K): HA 4.203 4.203 4.929 -0.726 RESID 127 (K): C 175.564 175.564 174.752 0.812 RESID 127 (K): CA 57.252 57.252 55.421 1.831 RESID 127 (K): CB 33.406 33.406 33.303 0.103 RESID 127 (K): H 8.647 8.647 8.422 0.225 N HA C CA CB H RESID 16 (G): -1.014 ----- -0.840 -0.727 ----- 0.663 RESID 17 (I): 2.734 -0.254 -0.173 0.458 0.149 0.257 RESID 18 (P): ----- ----- 0.790 0.643 0.256 ----- RESID 19 (V): 5.221 0.693 -0.428 -2.367 2.430 0.590 RESID 20 (P): ----- 0.560 1.536 0.668 0.455 ----- RESID 21 (G): -3.577 ----- -0.417 1.104 ----- -0.549 RESID 22 (K): -4.300 -1.092 -0.031 0.831 1.041 0.224 RESID 23 (V): 3.346 0.027 -2.088 0.254 0.120 0.589 RESID 24 (T): 7.103 -0.048 0.023 1.646 0.085 0.504 RESID 25 (L): 1.366 -0.111 -0.282 0.246 0.865 0.537 RESID 26 (Q): 4.156 -0.155 -1.435 0.973 -1.482 0.352 RESID 27 (K): -1.357 -0.070 0.586 -0.592 1.526 -0.306 RESID 28 (D): 0.302 -0.084 0.665 -0.800 -1.576 0.239 RESID 29 (A): -4.311 0.082 0.550 -0.100 -0.341 -0.363 RESID 30 (Q): 0.613 0.055 -0.325 0.016 -0.931 0.516 RESID 31 (N): -1.589 -0.062 0.776 0.028 -0.235 0.326 RESID 32 (L): 8.486 0.113 2.094 0.112 0.947 0.856 RESID 33 (I): -0.400 0.286 -0.537 1.056 -0.314 3.117 RESID 34 (G): 3.403 ----- 0.092 1.188 ----- 1.311 RESID 35 (I): -2.364 0.531 1.171 0.699 -0.533 0.907 RESID 36 (S): -0.441 -0.622 1.990 -0.954 0.724 0.593 RESID 37 (I): -7.746 ----- -1.568 -0.546 0.195 0.498 RESID 38 (G): -4.666 ----- ----- -1.385 ----- 1.073 RESID 39 (G): 2.448 ----- -0.527 ----- ----- 0.259 RESID 40 (G): 3.102 ----- -0.707 0.351 ----- 0.304 RESID 41 (A): -1.294 0.179 ----- 0.121 4.636 0.103 RESID 43 (Y): ----- -0.444 ----- 0.288 -2.229 ----- RESID 44 (C): -1.101 0.294 ----- -3.090 1.895 -0.776 RESID 45 (P): ----- -0.421 ----- 2.868 -0.275 ----- RESID 46 (C): 0.604 ----- -3.050 2.400 -2.538 -0.639 RESID 47 (L): 8.565 0.446 -1.526 -2.953 3.110 -0.035 RESID 48 (Y): 3.535 0.902 0.544 -4.543 5.519 1.024 RESID 49 (I): -0.200 -0.538 1.689 3.171 -0.918 1.195 RESID 50 (V): ----- -0.019 -0.710 -0.911 -0.232 ----- RESID 51 (Q): -0.912 -0.269 -0.145 0.050 0.160 -0.366 RESID 52 (V): 1.341 -0.150 1.781 2.032 -1.783 0.273 RESID 53 (F): 3.792 -0.366 -0.019 1.530 0.356 0.826 RESID 54 (D): 6.870 -0.380 0.788 0.362 -1.508 0.467 RESID 55 (N): -2.782 -0.566 -0.946 1.343 -2.295 1.041 RESID 56 (T): -2.462 0.578 ----- 0.363 -0.252 -0.309 RESID 57 (P): ----- 0.237 2.247 0.458 1.728 ----- RESID 58 (A): -2.539 0.051 1.298 0.046 0.847 1.008 RESID 59 (A): 2.263 0.006 0.084 0.347 0.951 0.346 RESID 60 (L): 0.317 -0.141 1.080 -0.547 -0.176 0.172 RESID 61 (D): -1.692 -0.196 -0.034 2.496 2.780 -0.063 RESID 62 (G): -5.987 ----- -0.070 0.493 ----- -0.907 RESID 63 (T): 6.280 0.185 1.902 3.249 1.935 0.648 RESID 64 (V): 1.223 -0.091 -0.858 0.742 1.549 0.923 RESID 65 (A): -0.232 0.043 -1.409 -0.271 3.062 1.125 RESID 66 (A): -1.610 -0.025 -0.098 -0.125 -0.542 0.182 RESID 67 (G): -0.374 ----- -0.612 0.392 ----- 0.959 RESID 68 (D): 0.678 0.141 0.468 1.928 -2.364 0.481 RESID 69 (E): 1.568 ----- 1.063 0.067 2.776 0.300 RESID 70 (I): -1.538 0.065 -1.171 0.263 3.707 -0.502 RESID 71 (T): -5.748 0.173 2.845 -0.959 -0.690 0.437 RESID 72 (G): 3.499 ----- -0.388 1.363 ----- 0.356 RESID 73 (V): -3.793 ----- 0.555 0.828 1.953 -0.349 RESID 74 (N): 0.225 0.107 0.238 0.320 -0.757 1.455 RESID 75 (G): 2.599 ----- 0.296 0.360 ----- 0.960 RESID 76 (R): 0.377 -0.162 -0.465 0.246 -0.444 0.027 RESID 77 (S): -0.494 0.018 1.131 -0.269 -0.084 -0.157 RESID 78 (I): -3.493 0.345 -1.062 -2.386 -0.813 -0.060 RESID 79 (K): 0.315 0.097 1.593 0.423 0.336 0.420 RESID 80 (G): 1.435 ----- 0.270 0.414 ----- 0.931 RESID 81 (K): -0.839 -0.721 1.892 -0.505 -0.914 -0.338 RESID 82 (T): -2.141 -0.103 1.064 0.230 -1.157 1.050 RESID 83 (K): -4.127 -0.147 -1.177 0.824 -0.779 0.198 RESID 84 (V): -1.292 -0.127 0.884 0.429 0.622 -0.569 RESID 85 (E): 1.995 -0.172 1.017 -0.119 0.836 0.127 RESID 86 (V): 2.836 -0.337 -0.830 1.827 0.689 -0.011 RESID 87 (A): -1.250 0.045 0.218 0.326 0.470 0.092 RESID 88 (K): -1.729 0.043 ----- 0.265 -0.304 0.414 RESID 89 (M): -0.391 -0.040 0.050 -0.224 1.209 -0.373 RESID 90 (I): -1.427 -0.209 0.364 2.326 2.020 -0.238 RESID 91 (Q): 1.781 -0.167 -0.464 0.706 0.009 0.589 RESID 92 (E): -6.663 0.009 -1.303 -1.507 0.329 -0.174 RESID 93 (V): 3.195 0.216 -0.492 -1.322 0.146 -0.453 RESID 94 (K): 9.147 ----- 1.241 -0.840 1.841 0.958 RESID 95 (G): 4.690 ----- -0.173 1.238 ----- 0.104 RESID 96 (E): 1.309 -0.095 0.064 0.873 -1.476 0.360 RESID 97 (V): 2.641 0.306 -1.007 -1.143 -1.060 0.887 RESID 98 (T): 1.627 -1.140 0.895 0.413 -1.712 1.159 RESID 99 (I): 7.764 -0.280 0.596 -0.702 -2.124 0.360 RESID 100 (H): 4.569 -0.335 -0.016 0.797 ----- 0.171 RESID 101 (Y): -0.115 0.276 0.541 0.553 1.187 -0.747 RESID 102 (N): -0.268 -0.115 1.120 -0.429 -1.350 0.474 RESID 103 (K): 4.605 ----- 1.120 0.595 ----- 0.370 RESID 104 (L): 10.414 0.275 ----- -0.644 1.322 0.655 RESID 105 (Q): ----- -0.188 0.945 -0.090 -0.862 ----- RESID 106 (A): 2.777 -0.117 0.324 0.215 -0.131 0.368 RESID 107 (D): 2.093 -0.482 0.571 3.250 -1.229 0.482 RESID 108 (P): ----- 0.114 0.603 -0.878 0.482 ----- RESID 109 (K): 3.637 0.077 -0.650 -0.874 0.174 0.049 RESID 110 (Q): 0.267 -0.208 -0.088 0.558 0.112 0.124 RESID 111 (L): -1.558 -0.269 -0.548 -1.337 -0.280 -0.603 RESID 112 (E): -0.248 -0.194 -0.776 -0.030 0.746 0.031 RESID 113 (V): -3.127 -0.076 0.199 -1.100 0.398 0.142 RESID 114 (L): 2.480 -0.115 0.240 0.528 0.153 0.005 RESID 115 (F): -3.257 0.079 -1.064 -2.856 -1.638 -0.004 RESID 116 (Q): 2.926 0.082 0.761 -0.460 -2.681 0.324 RESID 117 (G): -0.582 ----- ----- 0.198 ----- 0.113 RESID 118 (P): ----- -0.001 -0.584 0.521 -0.433 ----- RESID 119 (Q): 2.752 ----- 5.406 2.292 ----- -0.725 RESID 123 (R): ----- ----- 0.203 -1.421 ----- ----- RESID 124 (H): 2.290 0.091 1.714 -0.756 1.500 -0.656 RESID 125 (W): ----- ----- 0.225 ----- ----- ----- RESID 126 (L): 1.925 0.352 ----- 0.155 0.727 -0.093 RESID 127 (K): 6.610 -0.726 0.812 1.831 0.103 0.225 DATA CS_STAT_INFO N RMS: 3.601 ppm Count: 97 Average Difference: -0.774 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 109 Average Difference: 0.006 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 99 Average Difference: -0.222 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 107 Average Difference: -0.189 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 91 Average Difference: -0.217 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 97 Average Difference: -0.297 +/- 0.602 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.671 0.554 RESID 15 (P): CA 63.508 63.508 63.261 0.246 RESID 15 (P): CB 32.090 32.090 30.750 1.340 RESID 16 (G): N 108.829 108.829 112.598 -3.769 RESID 16 (G): C 173.398 173.398 173.851 -0.453 RESID 16 (G): CA 45.128 45.128 45.129 -0.001 RESID 16 (G): H 8.489 8.489 8.207 0.282 RESID 17 (I): N 121.763 121.763 119.791 1.972 RESID 17 (I): HA 4.554 4.554 4.670 -0.116 RESID 17 (I): C 174.332 174.332 174.054 0.278 RESID 17 (I): CA 58.245 58.245 58.937 -0.692 RESID 17 (I): CB 38.762 38.762 38.249 0.513 RESID 17 (I): H 8.014 8.014 7.455 0.559 RESID 18 (P): C 176.437 176.437 176.221 0.216 RESID 18 (P): CA 62.667 62.667 64.524 -1.857 RESID 18 (P): CB 32.469 32.469 31.918 0.551 RESID 19 (V): N 123.849 123.849 116.814 7.035 RESID 19 (V): HA 4.550 4.550 4.584 -0.034 RESID 19 (V): C 174.453 174.453 173.589 0.864 RESID 19 (V): CA 59.846 59.846 59.050 0.797 RESID 19 (V): CB 33.510 33.510 32.012 1.498 RESID 19 (V): H 8.754 8.754 7.862 0.892 RESID 20 (P): HA 5.338 5.338 5.501 -0.163 RESID 20 (P): C 177.585 177.585 176.503 1.082 RESID 20 (P): CA 62.406 62.406 61.606 0.800 RESID 20 (P): CB 32.891 32.891 32.259 0.632 RESID 21 (G): N 108.426 108.426 111.339 -2.913 RESID 21 (G): C 171.443 171.443 171.807 -0.364 RESID 21 (G): CA 44.581 44.581 44.294 0.287 RESID 21 (G): H 8.258 8.258 8.667 -0.409 RESID 22 (K): N 117.372 117.372 120.916 -3.544 RESID 22 (K): HA 4.039 4.039 4.786 -0.747 RESID 22 (K): C 174.463 174.463 174.357 0.106 RESID 22 (K): CA 55.263 55.263 54.939 0.324 RESID 22 (K): CB 35.227 35.227 34.997 0.230 RESID 22 (K): H 8.175 8.175 8.120 0.055 RESID 23 (V): N 120.387 120.387 116.544 3.843 RESID 23 (V): HA 4.708 4.708 4.569 0.139 RESID 23 (V): C 171.873 171.873 174.039 -2.166 RESID 23 (V): CA 59.866 59.866 59.826 0.040 RESID 23 (V): CB 35.269 35.269 35.081 0.188 RESID 23 (V): H 8.862 8.862 8.122 0.740 RESID 24 (T): N 125.797 125.797 119.516 6.281 RESID 24 (T): HA 5.121 5.121 4.993 0.128 RESID 24 (T): C 173.407 173.407 173.380 0.027 RESID 24 (T): CA 62.115 62.115 59.926 2.189 RESID 24 (T): CB 69.606 69.606 69.515 0.091 RESID 24 (T): H 8.859 8.859 8.373 0.486 RESID 25 (L): N 127.960 127.960 127.618 0.342 RESID 25 (L): HA 4.809 4.809 4.856 -0.047 RESID 25 (L): C 175.029 175.029 174.666 0.363 RESID 25 (L): CA 52.623 52.623 52.436 0.187 RESID 25 (L): CB 46.242 46.242 45.566 0.677 RESID 25 (L): H 9.258 9.258 8.391 0.867 RESID 26 (Q): N 120.858 120.858 117.619 3.239 RESID 26 (Q): HA 4.482 4.482 4.462 0.020 RESID 26 (Q): C 174.515 174.515 174.981 -0.466 RESID 26 (Q): CA 54.576 54.576 53.958 0.618 RESID 26 (Q): CB 29.516 29.516 32.210 -2.694 RESID 26 (Q): H 8.530 8.530 8.285 0.245 RESID 27 (K): N 119.583 119.583 122.200 -2.617 RESID 27 (K): HA 4.180 4.180 4.218 -0.038 RESID 27 (K): C 177.468 177.468 177.151 0.317 RESID 27 (K): CA 55.956 55.956 57.339 -1.383 RESID 27 (K): CB 34.099 34.099 32.619 1.480 RESID 27 (K): H 8.099 8.099 8.251 -0.152 RESID 28 (D): N 121.439 121.439 122.626 -1.187 RESID 28 (D): HA 4.590 4.590 4.665 -0.075 RESID 28 (D): C 178.392 178.392 177.945 0.447 RESID 28 (D): CA 52.426 52.426 53.713 -1.287 RESID 28 (D): CB 41.377 41.377 42.640 -1.263 RESID 28 (D): H 8.888 8.888 8.627 0.261 RESID 29 (A): N 119.578 119.578 123.673 -4.095 RESID 29 (A): HA 4.188 4.188 4.137 0.051 RESID 29 (A): C 178.763 178.763 178.346 0.417 RESID 29 (A): CA 54.434 54.434 54.400 0.034 RESID 29 (A): CB 18.293 18.293 18.586 -0.293 RESID 29 (A): H 8.392 8.392 8.608 -0.216 RESID 30 (Q): N 117.564 117.564 118.300 -0.736 RESID 30 (Q): HA 4.399 4.399 4.341 0.058 RESID 30 (Q): C 175.168 175.168 175.398 -0.230 RESID 30 (Q): CA 55.339 55.339 54.841 0.498 RESID 30 (Q): CB 28.589 28.589 29.021 -0.432 RESID 30 (Q): H 8.353 8.353 7.790 0.563 RESID 31 (N): N 115.365 115.365 114.969 0.396 RESID 31 (N): HA 4.315 4.315 4.363 -0.048 RESID 31 (N): C 174.043 174.043 172.688 1.355 RESID 31 (N): CA 54.303 54.303 54.564 -0.261 RESID 31 (N): CB 37.610 37.610 37.139 0.471 RESID 31 (N): H 8.521 8.521 8.307 0.214 RESID 32 (L): N 118.660 118.660 111.428 7.232 RESID 32 (L): HA 4.900 4.900 4.895 0.005 RESID 32 (L): C 178.117 178.117 176.505 1.612 RESID 32 (L): CA 53.957 53.957 53.284 0.673 RESID 32 (L): CB 44.774 44.774 43.539 1.235 RESID 32 (L): H 8.155 8.155 7.316 0.839 RESID 33 (I): N 116.785 116.785 117.214 -0.429 RESID 33 (I): HA 4.674 4.674 4.332 0.342 RESID 33 (I): C 176.185 176.185 176.653 -0.468 RESID 33 (I): CA 62.602 62.602 61.862 0.740 RESID 33 (I): CB 39.016 39.016 39.048 -0.033 RESID 33 (I): H 11.488 11.488 8.423 3.065 RESID 34 (G): N 111.234 111.234 108.294 2.940 RESID 34 (G): C 173.993 173.993 173.552 0.441 RESID 34 (G): CA 45.980 45.980 45.242 0.738 RESID 34 (G): H 9.854 9.854 8.346 1.508 RESID 35 (I): N 111.117 111.117 113.514 -2.397 RESID 35 (I): HA 5.535 5.535 5.384 0.151 RESID 35 (I): C 175.033 175.033 173.857 1.176 RESID 35 (I): CA 58.415 58.415 58.025 0.390 RESID 35 (I): CB 41.577 41.577 41.694 -0.117 RESID 35 (I): H 7.835 7.835 8.383 -0.548 RESID 36 (S): N 114.908 114.908 116.751 -1.843 RESID 36 (S): HA 4.232 4.232 4.893 -0.661 RESID 36 (S): C 174.735 174.735 172.528 2.207 RESID 36 (S): CA 56.121 56.121 57.135 -1.014 RESID 36 (S): CB 66.097 66.097 65.705 0.392 RESID 36 (S): H 8.623 8.623 8.439 0.184 RESID 37 (I): N 117.739 117.739 125.015 -7.276 RESID 37 (I): C 174.340 174.340 175.281 -0.941 RESID 37 (I): CA 59.123 59.123 59.163 -0.040 RESID 37 (I): CB 41.637 41.637 40.284 1.353 RESID 37 (I): H 9.130 9.130 8.673 0.457 RESID 38 (G): N 108.069 108.069 113.494 -5.425 RESID 38 (G): CA 44.112 44.112 44.123 -0.011 RESID 38 (G): H 8.841 8.841 7.897 0.944 RESID 39 (G): N 109.016 109.016 106.464 2.552 RESID 39 (G): C 173.956 173.956 175.507 -1.551 RESID 39 (G): H 8.187 8.187 8.356 -0.169 RESID 40 (G): N 111.783 111.783 109.538 2.245 RESID 40 (G): C 174.255 174.255 173.946 0.309 RESID 40 (G): CA 47.098 47.098 46.626 0.472 RESID 40 (G): H 8.275 8.275 8.446 -0.171 RESID 41 (A): N 123.128 123.128 120.582 2.546 RESID 41 (A): HA 4.559 4.559 4.768 -0.209 RESID 41 (A): CA 51.073 51.073 51.025 0.048 RESID 41 (A): CB 21.926 21.926 19.941 1.985 RESID 41 (A): H 8.012 8.012 7.969 0.043 RESID 43 (Y): HA 4.549 4.549 5.362 -0.813 RESID 43 (Y): CA 57.147 57.147 56.332 0.815 RESID 43 (Y): CB 37.495 37.495 37.982 -0.487 RESID 44 (C): N 119.332 119.332 119.301 0.031 RESID 44 (C): HA 4.859 4.859 5.089 -0.230 RESID 44 (C): CA 57.406 57.406 57.683 -0.277 RESID 44 (C): CB 27.673 27.673 28.367 -0.694 RESID 44 (C): H 7.504 7.504 8.468 -0.964 RESID 45 (P): HA 4.413 4.413 4.430 -0.017 RESID 45 (P): CA 64.885 64.885 61.873 3.013 RESID 45 (P): CB 32.318 32.318 32.381 -0.063 RESID 46 (C): N 117.327 117.327 116.950 0.377 RESID 46 (C): C 172.064 172.064 174.390 -2.326 RESID 46 (C): CA 60.066 60.066 59.382 0.684 RESID 46 (C): CB 28.715 28.715 29.114 -0.399 RESID 46 (C): H 7.973 7.973 8.231 -0.258 RESID 47 (L): N 124.270 124.270 115.550 8.720 RESID 47 (L): HA 4.928 4.928 4.933 -0.005 RESID 47 (L): C 175.076 175.076 174.815 0.261 RESID 47 (L): CA 53.278 53.278 54.220 -0.942 RESID 47 (L): CB 44.321 44.321 43.595 0.726 RESID 47 (L): H 8.629 8.629 8.229 0.400 RESID 48 (Y): N 119.326 119.326 113.614 5.712 RESID 48 (Y): HA 5.255 5.255 5.301 -0.046 RESID 48 (Y): C 175.766 175.766 173.463 2.303 RESID 48 (Y): CA 56.696 56.696 55.737 0.959 RESID 48 (Y): CB 42.590 42.590 40.794 1.796 RESID 48 (Y): H 8.761 8.761 7.720 1.041 RESID 49 (I): N 120.259 120.259 121.402 -1.143 RESID 49 (I): HA 4.215 4.215 4.411 -0.196 RESID 49 (I): C 177.429 177.429 175.508 1.921 RESID 49 (I): CA 62.456 62.456 59.885 2.571 RESID 49 (I): CB 37.352 37.352 38.749 -1.397 RESID 49 (I): H 8.959 8.959 8.656 0.303 RESID 50 (V): HA 3.937 3.937 4.100 -0.163 RESID 50 (V): C 174.408 174.408 175.196 -0.788 RESID 50 (V): CA 62.259 62.259 64.612 -2.353 RESID 50 (V): CB 31.584 31.584 32.157 -0.573 RESID 51 (Q): N 116.821 116.821 117.534 -0.713 RESID 51 (Q): HA 4.103 4.103 4.424 -0.321 RESID 51 (Q): C 172.856 172.856 173.040 -0.184 RESID 51 (Q): CA 55.127 55.127 54.883 0.244 RESID 51 (Q): CB 32.376 32.376 32.380 -0.004 RESID 51 (Q): H 6.967 6.967 7.422 -0.455 RESID 52 (V): N 123.482 123.482 121.556 1.926 RESID 52 (V): HA 4.277 4.277 4.611 -0.334 RESID 52 (V): C 176.198 176.198 174.477 1.721 RESID 52 (V): CA 61.574 61.574 59.537 2.037 RESID 52 (V): CB 32.875 32.875 34.625 -1.750 RESID 52 (V): H 8.447 8.447 8.110 0.337 RESID 53 (F): N 128.296 128.296 124.120 4.176 RESID 53 (F): HA 4.400 4.400 4.632 -0.232 RESID 53 (F): C 175.299 175.299 175.142 0.157 RESID 53 (F): CA 58.494 58.494 58.593 -0.099 RESID 53 (F): CB 39.561 39.561 39.584 -0.023 RESID 53 (F): H 8.707 8.707 8.232 0.475 RESID 54 (D): N 122.696 122.696 115.481 7.215 RESID 54 (D): HA 4.272 4.272 4.668 -0.396 RESID 54 (D): C 176.837 176.837 175.915 0.922 RESID 54 (D): CA 55.291 55.291 54.956 0.335 RESID 54 (D): CB 41.093 41.093 42.636 -1.543 RESID 54 (D): H 8.901 8.901 8.444 0.457 RESID 55 (N): N 113.923 113.923 116.617 -2.694 RESID 55 (N): HA 4.258 4.258 4.852 -0.594 RESID 55 (N): C 173.714 173.714 174.798 -1.084 RESID 55 (N): CA 54.958 54.958 53.502 1.456 RESID 55 (N): CB 37.150 37.150 39.499 -2.349 RESID 55 (N): H 9.319 9.319 8.302 1.017 RESID 56 (T): N 108.020 108.020 110.941 -2.921 RESID 56 (T): HA 5.377 5.377 4.750 0.627 RESID 56 (T): CA 59.712 59.712 58.984 0.728 RESID 56 (T): CB 69.529 69.529 69.858 -0.329 RESID 56 (T): H 7.149 7.149 7.457 -0.308 RESID 57 (P): HA 4.304 4.304 4.094 0.210 RESID 57 (P): C 180.141 180.141 177.854 2.287 RESID 57 (P): CA 66.090 66.090 65.594 0.496 RESID 57 (P): CB 33.194 33.194 31.491 1.703 RESID 58 (A): N 116.854 116.854 119.281 -2.427 RESID 58 (A): HA 4.035 4.035 4.036 -0.001 RESID 58 (A): C 180.647 180.647 179.347 1.300 RESID 58 (A): CA 55.195 55.195 55.144 0.051 RESID 58 (A): CB 18.880 18.880 18.174 0.706 RESID 58 (A): H 8.938 8.938 7.814 1.124 RESID 59 (A): N 123.250 123.250 120.692 2.558 RESID 59 (A): HA 4.030 4.030 4.096 -0.066 RESID 59 (A): C 179.852 179.852 179.815 0.037 RESID 59 (A): CA 54.939 54.939 54.573 0.366 RESID 59 (A): CB 19.688 19.688 18.850 0.838 RESID 59 (A): H 7.658 7.658 7.395 0.263 RESID 60 (L): N 118.654 118.654 118.763 -0.109 RESID 60 (L): HA 4.026 4.026 4.186 -0.160 RESID 60 (L): C 179.238 179.238 178.153 1.085 RESID 60 (L): CA 57.261 57.261 57.870 -0.609 RESID 60 (L): CB 41.445 41.445 41.625 -0.180 RESID 60 (L): H 8.636 8.636 8.480 0.156 RESID 61 (D): N 117.382 117.382 118.645 -1.263 RESID 61 (D): HA 4.421 4.421 4.621 -0.200 RESID 61 (D): C 177.668 177.668 177.470 0.198 RESID 61 (D): CA 57.087 57.087 54.465 2.623 RESID 61 (D): CB 44.478 44.478 41.755 2.723 RESID 61 (D): H 7.665 7.665 7.713 -0.048 RESID 62 (G): N 103.228 103.228 107.926 -4.698 RESID 62 (G): C 174.776 174.776 175.092 -0.316 RESID 62 (G): CA 46.533 46.533 46.075 0.458 RESID 62 (G): H 7.216 7.216 7.989 -0.773 RESID 63 (T): N 117.230 117.230 110.537 6.693 RESID 63 (T): HA 3.907 3.907 3.783 0.124 RESID 63 (T): C 175.961 175.961 175.062 0.899 RESID 63 (T): CA 66.478 66.478 63.546 2.932 RESID 63 (T): CB 68.268 68.268 67.103 1.165 RESID 63 (T): H 8.319 8.319 7.788 0.531 RESID 64 (V): N 113.826 113.826 116.533 -2.707 RESID 64 (V): HA 3.950 3.950 3.966 -0.016 RESID 64 (V): C 173.883 173.883 174.765 -0.882 RESID 64 (V): CA 60.708 60.708 60.415 0.293 RESID 64 (V): CB 33.079 33.079 30.030 3.049 RESID 64 (V): H 8.147 8.147 7.297 0.850 RESID 65 (A): N 123.521 123.521 124.213 -0.692 RESID 65 (A): HA 4.414 4.414 4.452 -0.038 RESID 65 (A): C 175.247 175.247 177.002 -1.755 RESID 65 (A): CA 50.440 50.440 50.518 -0.078 RESID 65 (A): CB 23.266 23.266 20.452 2.814 RESID 65 (A): H 8.633 8.633 7.327 1.306 RESID 66 (A): N 120.818 120.818 122.811 -1.993 RESID 66 (A): HA 3.720 3.720 4.014 -0.294 RESID 66 (A): C 178.411 178.411 178.536 -0.125 RESID 66 (A): CA 53.016 53.016 53.285 -0.270 RESID 66 (A): CB 17.840 17.840 18.309 -0.469 RESID 66 (A): H 8.451 8.451 8.399 0.052 RESID 67 (G): N 112.260 112.260 113.677 -1.417 RESID 67 (G): C 173.296 173.296 174.508 -1.212 RESID 67 (G): CA 45.025 45.025 44.645 0.380 RESID 67 (G): H 9.600 9.600 8.937 0.663 RESID 68 (D): N 121.293 121.293 122.649 -1.356 RESID 68 (D): HA 4.861 4.861 4.777 0.084 RESID 68 (D): C 174.937 174.937 174.325 0.612 RESID 68 (D): CA 55.641 55.641 54.859 0.782 RESID 68 (D): CB 40.696 40.696 42.878 -2.182 RESID 68 (D): H 8.043 8.043 7.664 0.379 RESID 69 (E): N 122.814 122.814 121.442 1.372 RESID 69 (E): C 177.202 177.202 174.891 2.311 RESID 69 (E): CA 54.472 54.472 55.016 -0.544 RESID 69 (E): CB 32.800 32.800 31.685 1.115 RESID 69 (E): H 8.455 8.455 8.232 0.223 RESID 70 (I): N 125.862 125.862 127.972 -2.110 RESID 70 (I): HA 4.526 4.526 4.634 -0.108 RESID 70 (I): C 175.035 175.035 175.690 -0.655 RESID 70 (I): CA 60.918 60.918 60.095 0.823 RESID 70 (I): CB 39.236 39.236 36.692 2.544 RESID 70 (I): H 8.619 8.619 8.295 0.324 RESID 71 (T): N 115.507 115.507 119.561 -4.054 RESID 71 (T): HA 4.513 4.513 4.859 -0.346 RESID 71 (T): C 176.425 176.425 174.566 1.859 RESID 71 (T): CA 61.158 61.158 62.171 -1.013 RESID 71 (T): CB 69.604 69.604 70.101 -0.497 RESID 71 (T): H 9.242 9.242 8.732 0.510 RESID 72 (G): N 111.789 111.789 108.504 3.285 RESID 72 (G): C 170.981 170.981 171.709 -0.728 RESID 72 (G): CA 46.554 46.554 45.335 1.219 RESID 72 (G): H 7.883 7.883 7.499 0.384 RESID 73 (V): N 119.277 119.277 120.040 -0.763 RESID 73 (V): C 175.951 175.951 175.705 0.246 RESID 73 (V): CA 60.982 60.982 59.636 1.346 RESID 73 (V): CB 36.197 36.197 34.094 2.103 RESID 73 (V): H 8.424 8.424 8.742 -0.318 RESID 74 (N): N 127.731 127.731 126.689 1.042 RESID 74 (N): HA 4.520 4.520 4.522 -0.002 RESID 74 (N): C 174.878 174.878 175.393 -0.515 RESID 74 (N): CA 54.418 54.418 54.965 -0.547 RESID 74 (N): CB 36.655 36.655 37.562 -0.907 RESID 74 (N): H 10.384 10.384 9.228 1.156 RESID 75 (G): N 104.633 104.633 101.918 2.715 RESID 75 (G): C 173.610 173.610 173.579 0.031 RESID 75 (G): CA 45.261 45.261 44.917 0.344 RESID 75 (G): H 8.926 8.926 7.709 1.217 RESID 76 (R): N 120.451 120.451 122.243 -1.792 RESID 76 (R): HA 4.501 4.501 4.644 -0.143 RESID 76 (R): C 175.085 175.085 175.619 -0.534 RESID 76 (R): CA 54.252 54.252 54.424 -0.172 RESID 76 (R): CB 31.482 31.482 31.166 0.316 RESID 76 (R): H 7.753 7.753 8.014 -0.261 RESID 77 (S): N 116.586 116.586 120.931 -4.345 RESID 77 (S): HA 4.483 4.483 4.612 -0.129 RESID 77 (S): C 176.953 176.953 175.893 1.060 RESID 77 (S): CA 58.292 58.292 58.935 -0.643 RESID 77 (S): CB 63.643 63.643 63.878 -0.235 RESID 77 (S): H 8.555 8.555 9.021 -0.466 RESID 78 (I): N 116.618 116.618 121.123 -4.505 RESID 78 (I): HA 4.420 4.420 4.209 0.211 RESID 78 (I): C 175.072 175.072 177.333 -2.261 RESID 78 (I): CA 59.122 59.122 61.394 -2.272 RESID 78 (I): CB 36.758 36.758 36.748 0.010 RESID 78 (I): H 7.599 7.599 8.315 -0.716 RESID 79 (K): N 123.287 123.287 122.140 1.147 RESID 79 (K): HA 4.049 4.049 4.069 -0.020 RESID 79 (K): C 178.333 178.333 177.809 0.524 RESID 79 (K): CA 58.321 58.321 58.549 -0.228 RESID 79 (K): CB 31.635 31.635 32.061 -0.426 RESID 79 (K): H 7.898 7.898 8.346 -0.448 RESID 80 (G): N 114.933 114.933 106.494 8.439 RESID 80 (G): C 174.385 174.385 174.455 -0.070 RESID 80 (G): CA 45.518 45.518 45.309 0.209 RESID 80 (G): H 8.999 8.999 8.223 0.776 RESID 81 (K): N 119.403 119.403 119.316 0.087 RESID 81 (K): HA 4.043 4.043 4.621 -0.578 RESID 81 (K): C 177.064 177.064 174.756 2.308 RESID 81 (K): CA 54.722 54.722 55.199 -0.477 RESID 81 (K): CB 33.560 33.560 33.522 0.038 RESID 81 (K): H 7.845 7.845 7.896 -0.051 RESID 82 (T): N 112.066 112.066 109.582 2.484 RESID 82 (T): HA 4.666 4.666 4.717 -0.051 RESID 82 (T): C 175.955 175.955 175.375 0.580 RESID 82 (T): CA 60.438 60.438 60.196 0.242 RESID 82 (T): CB 71.629 71.629 72.480 -0.851 RESID 82 (T): H 9.153 9.153 7.822 1.331 RESID 83 (K): N 118.730 118.730 123.181 -4.451 RESID 83 (K): HA 3.870 3.870 3.946 -0.076 RESID 83 (K): C 177.464 177.464 178.382 -0.918 RESID 83 (K): CA 60.357 60.357 60.089 0.268 RESID 83 (K): CB 31.350 31.350 31.606 -0.256 RESID 83 (K): H 8.969 8.969 8.793 0.176 RESID 84 (V): N 117.444 117.444 118.752 -1.308 RESID 84 (V): HA 3.633 3.633 3.670 -0.037 RESID 84 (V): C 178.315 178.315 177.557 0.758 RESID 84 (V): CA 66.079 66.079 65.979 0.100 RESID 84 (V): CB 32.091 32.091 31.678 0.413 RESID 84 (V): H 7.631 7.631 8.358 -0.727 RESID 85 (E): N 120.890 120.890 119.058 1.832 RESID 85 (E): HA 3.964 3.964 4.082 -0.118 RESID 85 (E): C 179.971 179.971 178.886 1.085 RESID 85 (E): CA 59.316 59.316 59.454 -0.138 RESID 85 (E): CB 30.355 30.355 29.664 0.691 RESID 85 (E): H 7.617 7.617 7.802 -0.185 RESID 86 (V): N 121.246 121.246 117.539 3.707 RESID 86 (V): HA 3.630 3.630 3.794 -0.164 RESID 86 (V): C 177.217 177.217 177.739 -0.522 RESID 86 (V): CA 66.678 66.678 66.168 0.510 RESID 86 (V): CB 31.307 31.307 31.384 -0.077 RESID 86 (V): H 8.368 8.368 8.345 0.023 RESID 87 (A): N 122.148 122.148 122.776 -0.628 RESID 87 (A): HA 3.947 3.947 3.942 0.005 RESID 87 (A): C 179.545 179.545 179.192 0.353 RESID 87 (A): CA 55.851 55.851 55.532 0.319 RESID 87 (A): CB 18.491 18.491 17.963 0.527 RESID 87 (A): H 8.577 8.577 8.720 -0.143 RESID 88 (K): N 117.733 117.733 119.275 -1.542 RESID 88 (K): HA 4.051 4.051 4.014 0.037 RESID 88 (K): CA 59.393 59.393 59.428 -0.035 RESID 88 (K): CB 32.058 32.058 32.363 -0.305 RESID 88 (K): H 7.854 7.854 7.454 0.400 RESID 89 (M): N 117.676 117.676 118.691 -1.015 RESID 89 (M): HA 4.048 4.048 4.145 -0.097 RESID 89 (M): C 178.791 178.791 178.880 -0.089 RESID 89 (M): CA 59.128 59.128 58.359 0.769 RESID 89 (M): CB 33.801 33.801 32.016 1.785 RESID 89 (M): H 7.759 7.759 8.144 -0.385 RESID 90 (I): N 117.305 117.305 120.079 -2.774 RESID 90 (I): HA 3.590 3.590 3.584 0.006 RESID 90 (I): C 178.658 178.658 178.165 0.493 RESID 90 (I): CA 65.482 65.482 65.329 0.153 RESID 90 (I): CB 38.845 38.845 37.514 1.331 RESID 90 (I): H 7.972 7.972 8.606 -0.634 RESID 91 (Q): N 120.935 120.935 118.361 2.574 RESID 91 (Q): HA 3.998 3.998 4.143 -0.145 RESID 91 (Q): C 178.274 178.274 179.397 -1.123 RESID 91 (Q): CA 59.151 59.151 58.397 0.754 RESID 91 (Q): CB 28.934 28.934 28.875 0.059 RESID 91 (Q): H 8.826 8.826 8.212 0.614 RESID 92 (E): N 115.213 115.213 123.022 -7.809 RESID 92 (E): HA 4.061 4.061 4.145 -0.084 RESID 92 (E): C 176.824 176.824 177.918 -1.094 RESID 92 (E): CA 58.006 58.006 58.917 -0.911 RESID 92 (E): CB 29.890 29.890 29.731 0.159 RESID 92 (E): H 8.020 8.020 8.596 -0.576 RESID 93 (V): N 119.047 119.047 116.599 2.448 RESID 93 (V): HA 3.930 3.930 4.050 -0.120 RESID 93 (V): C 176.016 176.016 175.086 0.930 RESID 93 (V): CA 63.153 63.153 61.878 1.275 RESID 93 (V): CB 32.154 32.154 29.512 2.642 RESID 93 (V): H 7.073 7.073 7.904 -0.831 RESID 94 (K): N 128.366 128.366 127.189 1.177 RESID 94 (K): C 177.460 177.460 177.505 -0.045 RESID 94 (K): CA 55.753 55.753 58.061 -2.308 RESID 94 (K): CB 32.332 32.332 32.068 0.264 RESID 94 (K): H 8.762 8.762 8.283 0.479 RESID 95 (G): N 112.528 112.528 111.881 0.647 RESID 95 (G): C 173.468 173.468 174.117 -0.649 RESID 95 (G): CA 46.243 46.243 44.866 1.377 RESID 95 (G): H 8.673 8.673 8.828 -0.155 RESID 96 (E): N 121.485 121.485 119.873 1.612 RESID 96 (E): HA 4.749 4.749 4.757 -0.008 RESID 96 (E): C 174.583 174.583 174.212 0.371 RESID 96 (E): CA 55.821 55.821 54.548 1.272 RESID 96 (E): CB 31.410 31.410 33.678 -2.268 RESID 96 (E): H 8.297 8.297 7.676 0.621 RESID 97 (V): N 120.501 120.501 117.791 2.710 RESID 97 (V): HA 4.665 4.665 4.293 0.372 RESID 97 (V): C 173.047 173.047 174.354 -1.307 RESID 97 (V): CA 60.114 60.114 62.489 -2.375 RESID 97 (V): CB 35.184 35.184 36.035 -0.851 RESID 97 (V): H 9.096 9.096 8.054 1.042 RESID 98 (T): N 125.019 125.019 124.731 0.288 RESID 98 (T): HA 4.076 4.076 5.015 -0.939 RESID 98 (T): C 173.807 173.807 173.428 0.379 RESID 98 (T): CA 61.735 61.735 61.686 0.049 RESID 98 (T): CB 69.531 69.531 69.926 -0.395 RESID 98 (T): H 9.352 9.352 8.390 0.962 RESID 99 (I): N 128.383 128.383 123.734 4.649 RESID 99 (I): HA 4.661 4.661 4.674 -0.013 RESID 99 (I): C 174.614 174.614 174.396 0.218 RESID 99 (I): CA 58.258 58.258 58.954 -0.696 RESID 99 (I): CB 38.528 38.528 38.879 -0.351 RESID 99 (I): H 9.329 9.329 8.382 0.947 RESID 100 (H): N 128.279 128.279 121.918 6.361 RESID 100 (H): HA 4.948 4.948 5.376 -0.428 RESID 100 (H): C 174.787 174.787 174.666 0.121 RESID 100 (H): CA 54.620 54.620 54.661 -0.041 RESID 100 (H): H 8.647 8.647 8.325 0.322 RESID 101 (Y): N 121.320 121.320 122.331 -1.011 RESID 101 (Y): HA 5.947 5.947 5.733 0.214 RESID 101 (Y): C 173.769 173.769 173.445 0.324 RESID 101 (Y): CA 55.669 55.669 55.442 0.227 RESID 101 (Y): CB 42.195 42.195 41.127 1.068 RESID 101 (Y): H 8.414 8.414 9.115 -0.701 RESID 102 (N): N 116.679 116.679 118.898 -2.219 RESID 102 (N): HA 5.335 5.335 5.597 -0.262 RESID 102 (N): C 175.406 175.406 175.652 -0.246 RESID 102 (N): CA 51.961 51.961 51.310 0.651 RESID 102 (N): CB 41.800 41.800 42.162 -0.362 RESID 102 (N): H 9.282 9.282 8.896 0.386 RESID 103 (K): N 124.129 124.129 118.474 5.655 RESID 103 (K): C 176.678 176.678 175.273 1.405 RESID 103 (K): CA 55.006 55.006 56.618 -1.612 RESID 103 (K): H 8.949 8.949 8.696 0.253 RESID 104 (L): N 127.043 127.043 113.046 13.997 RESID 104 (L): HA 4.425 4.425 4.938 -0.513 RESID 104 (L): CA 55.060 55.060 54.070 0.990 RESID 104 (L): CB 42.559 42.559 44.989 -2.430 RESID 104 (L): H 9.150 9.150 7.272 1.878 RESID 105 (Q): HA 4.315 4.315 4.544 -0.229 RESID 105 (Q): C 175.070 175.070 174.488 0.582 RESID 105 (Q): CA 55.490 55.490 55.062 0.428 RESID 105 (Q): CB 28.909 28.909 28.983 -0.074 RESID 106 (A): N 125.133 125.133 123.843 1.290 RESID 106 (A): HA 4.366 4.366 4.555 -0.189 RESID 106 (A): C 176.392 176.392 174.901 1.491 RESID 106 (A): CA 51.723 51.723 51.809 -0.086 RESID 106 (A): CB 20.185 20.185 22.030 -1.845 RESID 106 (A): H 8.226 8.226 8.088 0.138 RESID 107 (D): N 122.013 122.013 119.659 2.354 RESID 107 (D): HA 4.413 4.413 5.047 -0.634 RESID 107 (D): C 175.019 175.019 175.130 -0.111 RESID 107 (D): CA 55.642 55.642 52.673 2.969 RESID 107 (D): CB 41.266 41.266 43.023 -1.757 RESID 107 (D): H 8.429 8.429 8.380 0.049 RESID 108 (P): HA 4.207 4.207 4.059 0.148 RESID 108 (P): C 178.840 178.840 178.321 0.519 RESID 108 (P): CA 65.396 65.396 66.394 -0.998 RESID 108 (P): CB 32.181 32.181 31.595 0.586 RESID 109 (K): N 117.942 117.942 115.467 2.475 RESID 109 (K): HA 4.143 4.143 4.015 0.128 RESID 109 (K): C 178.099 178.099 179.009 -0.910 RESID 109 (K): CA 58.167 58.167 59.322 -1.155 RESID 109 (K): CB 31.649 31.649 31.516 0.133 RESID 109 (K): H 8.335 8.335 8.482 -0.147 RESID 110 (Q): N 119.159 119.159 118.675 0.484 RESID 110 (Q): HA 4.130 4.130 4.230 -0.100 RESID 110 (Q): C 178.298 178.298 178.594 -0.296 RESID 110 (Q): CA 57.660 57.660 57.489 0.171 RESID 110 (Q): CB 28.720 28.720 28.458 0.262 RESID 110 (Q): H 7.985 7.985 7.922 0.063 RESID 111 (L): N 120.490 120.490 122.618 -2.128 RESID 111 (L): HA 3.877 3.877 4.135 -0.258 RESID 111 (L): C 177.729 177.729 178.262 -0.533 RESID 111 (L): CA 57.049 57.049 58.048 -0.999 RESID 111 (L): CB 41.466 41.466 41.695 -0.229 RESID 111 (L): H 7.994 7.994 8.562 -0.568 RESID 112 (E): N 118.251 118.251 118.651 -0.400 RESID 112 (E): HA 3.972 3.972 4.060 -0.088 RESID 112 (E): C 178.402 178.402 178.970 -0.568 RESID 112 (E): CA 59.056 59.056 59.212 -0.156 RESID 112 (E): CB 29.732 29.732 29.052 0.680 RESID 112 (E): H 7.760 7.760 8.035 -0.275 RESID 113 (V): N 117.229 117.229 120.561 -3.332 RESID 113 (V): HA 3.762 3.762 3.839 -0.077 RESID 113 (V): C 178.107 178.107 177.597 0.510 RESID 113 (V): CA 64.791 64.791 65.420 -0.629 RESID 113 (V): CB 32.149 32.149 31.699 0.450 RESID 113 (V): H 7.437 7.437 7.579 -0.142 RESID 114 (L): N 122.124 122.124 118.444 3.680 RESID 114 (L): HA 4.033 4.033 4.118 -0.085 RESID 114 (L): C 178.506 178.506 179.059 -0.553 RESID 114 (L): CA 57.243 57.243 56.581 0.662 RESID 114 (L): CB 42.028 42.028 41.783 0.245 RESID 114 (L): H 7.765 7.765 7.493 0.272 RESID 115 (F): N 115.346 115.346 120.204 -4.858 RESID 115 (F): HA 4.224 4.224 4.044 0.180 RESID 115 (F): C 175.621 175.621 177.284 -1.663 RESID 115 (F): CA 57.537 57.537 61.248 -3.711 RESID 115 (F): CB 38.057 38.057 39.278 -1.221 RESID 115 (F): H 7.805 7.805 7.920 -0.115 RESID 116 (Q): N 119.021 119.021 117.429 1.592 RESID 116 (Q): HA 4.407 4.407 4.328 0.079 RESID 116 (Q): C 176.402 176.402 176.559 -0.157 RESID 116 (Q): CA 55.521 55.521 56.639 -1.118 RESID 116 (Q): CB 29.170 29.170 29.393 -0.223 RESID 116 (Q): H 7.974 7.974 7.939 0.035 RESID 117 (G): N 108.868 108.868 107.819 1.049 RESID 117 (G): CA 45.124 45.124 44.453 0.671 RESID 117 (G): H 8.195 8.195 7.950 0.245 RESID 118 (P): HA 4.490 4.490 4.339 0.151 RESID 118 (P): C 176.001 176.001 176.967 -0.966 RESID 118 (P): CA 63.523 63.523 64.820 -1.297 RESID 118 (P): CB 32.078 32.078 32.292 -0.214 RESID 119 (Q): N 126.950 126.950 114.561 12.389 RESID 119 (Q): C 181.211 181.211 175.102 6.109 RESID 119 (Q): CA 57.416 57.416 55.684 1.732 RESID 119 (Q): H 8.079 8.079 8.086 -0.007 RESID 123 (R): C 174.608 174.608 174.600 0.008 RESID 123 (R): CA 55.099 55.099 55.723 -0.624 RESID 124 (H): N 122.212 122.212 122.071 0.141 RESID 124 (H): HA 4.718 4.718 4.172 0.546 RESID 124 (H): C 176.040 176.040 174.182 1.858 RESID 124 (H): CA 54.213 54.213 56.141 -1.927 RESID 124 (H): CB 31.164 31.164 29.832 1.332 RESID 124 (H): H 7.640 7.640 8.249 -0.609 RESID 125 (W): C 176.168 176.168 176.154 0.014 RESID 126 (L): N 121.893 121.893 122.845 -0.952 RESID 126 (L): HA 4.869 4.869 4.469 0.400 RESID 126 (L): CA 54.151 54.151 53.666 0.485 RESID 126 (L): CB 45.144 45.144 43.762 1.382 RESID 126 (L): H 8.606 8.606 8.340 0.266 RESID 127 (K): N 125.850 125.850 117.952 7.898 RESID 127 (K): HA 4.203 4.203 5.089 -0.886 RESID 127 (K): C 175.564 175.564 174.758 0.806 RESID 127 (K): CA 57.252 57.252 55.530 1.722 RESID 127 (K): CB 33.406 33.406 33.427 -0.021 RESID 127 (K): H 8.647 8.647 8.041 0.606 N HA C CA CB H RESID 16 (G): -3.769 ----- -0.453 -0.001 ----- 0.282 RESID 17 (I): 1.972 -0.116 0.278 -0.692 0.513 0.559 RESID 18 (P): ----- ----- 0.216 -1.857 0.551 ----- RESID 19 (V): 7.035 -0.034 0.864 0.797 1.498 0.892 RESID 20 (P): ----- -0.163 1.082 0.800 0.632 ----- RESID 21 (G): -2.913 ----- -0.364 0.287 ----- -0.409 RESID 22 (K): -3.544 -0.747 0.106 0.324 0.230 0.055 RESID 23 (V): 3.843 0.139 -2.166 0.040 0.188 0.740 RESID 24 (T): 6.281 0.128 0.027 2.189 0.091 0.486 RESID 25 (L): 0.342 -0.047 0.363 0.187 0.677 0.867 RESID 26 (Q): 3.239 0.020 -0.466 0.618 -2.694 0.245 RESID 27 (K): -2.617 -0.038 0.317 -1.383 1.480 -0.152 RESID 28 (D): -1.187 -0.075 0.447 -1.287 -1.263 0.261 RESID 29 (A): -4.095 0.051 0.417 0.034 -0.293 -0.216 RESID 30 (Q): -0.736 0.058 -0.230 0.498 -0.432 0.563 RESID 31 (N): 0.396 -0.048 1.355 -0.261 0.471 0.214 RESID 32 (L): 7.232 0.005 1.612 0.673 1.235 0.839 RESID 33 (I): -0.429 0.342 -0.468 0.740 -0.033 3.065 RESID 34 (G): 2.940 ----- 0.441 0.738 ----- 1.508 RESID 35 (I): -2.397 0.151 1.176 0.390 -0.117 -0.548 RESID 36 (S): -1.843 -0.661 2.207 -1.014 0.392 0.184 RESID 37 (I): -7.276 ----- -0.941 -0.040 1.353 0.457 RESID 38 (G): -5.425 ----- ----- -0.011 ----- 0.944 RESID 39 (G): 2.552 ----- -1.551 ----- ----- -0.169 RESID 40 (G): 2.245 ----- 0.309 0.472 ----- -0.171 RESID 41 (A): 2.546 -0.209 ----- 0.048 1.985 0.043 RESID 43 (Y): ----- -0.813 ----- 0.815 -0.487 ----- RESID 44 (C): 0.031 -0.230 ----- -0.277 -0.694 -0.964 RESID 45 (P): ----- -0.017 ----- 3.013 -0.063 ----- RESID 46 (C): 0.377 ----- -2.326 0.684 -0.399 -0.258 RESID 47 (L): 8.720 -0.005 0.261 -0.942 0.726 0.400 RESID 48 (Y): 5.712 -0.046 2.303 0.959 1.796 1.041 RESID 49 (I): -1.143 -0.196 1.921 2.571 -1.397 0.303 RESID 50 (V): ----- -0.163 -0.788 -2.353 -0.573 ----- RESID 51 (Q): -0.713 -0.321 -0.184 0.244 -0.004 -0.455 RESID 52 (V): 1.926 -0.334 1.721 2.037 -1.750 0.337 RESID 53 (F): 4.176 -0.232 0.157 -0.099 -0.023 0.475 RESID 54 (D): 7.215 -0.396 0.922 0.335 -1.543 0.457 RESID 55 (N): -2.694 -0.594 -1.084 1.456 -2.349 1.017 RESID 56 (T): -2.921 0.627 ----- 0.728 -0.329 -0.308 RESID 57 (P): ----- 0.210 2.287 0.496 1.703 ----- RESID 58 (A): -2.427 -0.001 1.300 0.051 0.706 1.124 RESID 59 (A): 2.558 -0.066 0.037 0.366 0.838 0.263 RESID 60 (L): -0.109 -0.160 1.085 -0.609 -0.180 0.156 RESID 61 (D): -1.263 -0.200 0.198 2.623 2.723 -0.048 RESID 62 (G): -4.698 ----- -0.316 0.458 ----- -0.773 RESID 63 (T): 6.693 0.124 0.899 2.932 1.165 0.531 RESID 64 (V): -2.707 -0.016 -0.882 0.293 3.049 0.850 RESID 65 (A): -0.692 -0.038 -1.755 -0.078 2.814 1.306 RESID 66 (A): -1.993 -0.294 -0.125 -0.270 -0.469 0.052 RESID 67 (G): -1.417 ----- -1.212 0.380 ----- 0.663 RESID 68 (D): -1.356 0.084 0.612 0.782 -2.182 0.379 RESID 69 (E): 1.372 ----- 2.311 -0.544 1.115 0.223 RESID 70 (I): -2.110 -0.108 -0.655 0.823 2.544 0.324 RESID 71 (T): -4.054 -0.346 1.859 -1.013 -0.497 0.510 RESID 72 (G): 3.285 ----- -0.728 1.219 ----- 0.384 RESID 73 (V): -0.763 ----- 0.246 1.346 2.103 -0.318 RESID 74 (N): 1.042 -0.002 -0.515 -0.547 -0.907 1.156 RESID 75 (G): 2.715 ----- 0.031 0.344 ----- 1.217 RESID 76 (R): -1.792 -0.143 -0.534 -0.172 0.316 -0.261 RESID 77 (S): -4.345 -0.129 1.060 -0.643 -0.235 -0.466 RESID 78 (I): -4.505 0.211 -2.261 -2.272 0.010 -0.716 RESID 79 (K): 1.147 -0.020 0.524 -0.228 -0.426 -0.448 RESID 80 (G): 8.439 ----- -0.070 0.209 ----- 0.776 RESID 81 (K): 0.087 -0.578 2.308 -0.477 0.038 -0.051 RESID 82 (T): 2.484 -0.051 0.580 0.242 -0.851 1.331 RESID 83 (K): -4.451 -0.076 -0.918 0.268 -0.256 0.176 RESID 84 (V): -1.308 -0.037 0.758 0.100 0.413 -0.727 RESID 85 (E): 1.832 -0.118 1.085 -0.138 0.691 -0.185 RESID 86 (V): 3.707 -0.164 -0.522 0.510 -0.077 0.023 RESID 87 (A): -0.628 0.005 0.353 0.319 0.527 -0.143 RESID 88 (K): -1.542 0.037 ----- -0.035 -0.305 0.400 RESID 89 (M): -1.015 -0.097 -0.089 0.769 1.785 -0.385 RESID 90 (I): -2.774 0.006 0.493 0.153 1.331 -0.634 RESID 91 (Q): 2.574 -0.145 -1.123 0.754 0.059 0.614 RESID 92 (E): -7.809 -0.084 -1.094 -0.911 0.159 -0.576 RESID 93 (V): 2.448 -0.120 0.930 1.275 2.642 -0.831 RESID 94 (K): 1.177 ----- -0.045 -2.308 0.264 0.479 RESID 95 (G): 0.647 ----- -0.649 1.377 ----- -0.155 RESID 96 (E): 1.612 -0.008 0.371 1.272 -2.268 0.621 RESID 97 (V): 2.710 0.372 -1.307 -2.375 -0.851 1.042 RESID 98 (T): 0.288 -0.939 0.379 0.049 -0.395 0.962 RESID 99 (I): 4.649 -0.013 0.218 -0.696 -0.351 0.947 RESID 100 (H): 6.361 -0.428 0.121 -0.041 ----- 0.322 RESID 101 (Y): -1.011 0.214 0.324 0.227 1.068 -0.701 RESID 102 (N): -2.219 -0.262 -0.246 0.651 -0.362 0.386 RESID 103 (K): 5.655 ----- 1.405 -1.612 ----- 0.253 RESID 104 (L): 13.997 -0.513 ----- 0.990 -2.430 1.878 RESID 105 (Q): ----- -0.229 0.582 0.428 -0.074 ----- RESID 106 (A): 1.290 -0.189 1.491 -0.086 -1.845 0.138 RESID 107 (D): 2.354 -0.634 -0.111 2.969 -1.757 0.049 RESID 108 (P): ----- 0.148 0.519 -0.998 0.586 ----- RESID 109 (K): 2.475 0.128 -0.910 -1.155 0.133 -0.147 RESID 110 (Q): 0.484 -0.100 -0.296 0.171 0.262 0.063 RESID 111 (L): -2.128 -0.258 -0.533 -0.999 -0.229 -0.568 RESID 112 (E): -0.400 -0.088 -0.568 -0.156 0.680 -0.275 RESID 113 (V): -3.332 -0.077 0.510 -0.629 0.450 -0.142 RESID 114 (L): 3.680 -0.085 -0.553 0.662 0.245 0.272 RESID 115 (F): -4.858 0.180 -1.663 -3.711 -1.221 -0.115 RESID 116 (Q): 1.592 0.079 -0.157 -1.118 -0.223 0.035 RESID 117 (G): 1.049 ----- ----- 0.671 ----- 0.245 RESID 118 (P): ----- 0.151 -0.966 -1.297 -0.214 ----- RESID 119 (Q): 12.389 ----- 6.109 1.732 ----- -0.007 RESID 123 (R): ----- ----- 0.008 -0.624 ----- ----- RESID 124 (H): 0.141 0.546 1.858 -1.927 1.332 -0.609 RESID 125 (W): ----- ----- 0.014 ----- ----- ----- RESID 126 (L): -0.952 0.400 ----- 0.485 1.382 0.266 RESID 127 (K): 7.898 -0.886 0.806 1.722 -0.021 0.606 DATA CS_STAT_INFO N RMS: 3.969 ppm Count: 97 Average Difference: -0.693 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 109 Average Difference: 0.063 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 99 Average Difference: -0.211 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 107 Average Difference: -0.132 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 91 Average Difference: -0.167 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 97 Average Difference: -0.251 +/- 0.642 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.501 -0.276 RESID 15 (P): CA 63.508 63.508 62.929 0.579 RESID 15 (P): CB 32.090 32.090 32.384 -0.294 RESID 16 (G): N 108.829 108.829 109.080 -0.251 RESID 16 (G): C 173.398 173.398 174.523 -1.125 RESID 16 (G): CA 45.128 45.128 45.458 -0.330 RESID 16 (G): H 8.489 8.489 8.252 0.237 RESID 17 (I): N 121.763 121.763 121.291 0.472 RESID 17 (I): HA 4.554 4.554 4.557 -0.003 RESID 17 (I): C 174.332 174.332 174.978 -0.646 RESID 17 (I): CA 58.245 58.245 59.035 -0.791 RESID 17 (I): CB 38.762 38.762 37.571 1.192 RESID 17 (I): H 8.014 8.014 7.800 0.214 RESID 18 (P): C 176.437 176.437 176.296 0.141 RESID 18 (P): CA 62.667 62.667 63.535 -0.868 RESID 18 (P): CB 32.469 32.469 31.963 0.506 RESID 19 (V): N 123.849 123.849 119.556 4.293 RESID 19 (V): HA 4.550 4.550 4.288 0.262 RESID 19 (V): C 174.453 174.453 174.162 0.291 RESID 19 (V): CA 59.846 59.846 59.614 0.232 RESID 19 (V): CB 33.510 33.510 30.765 2.745 RESID 19 (V): H 8.754 8.754 8.101 0.653 RESID 20 (P): HA 5.338 5.338 4.499 0.839 RESID 20 (P): C 177.585 177.585 176.689 0.896 RESID 20 (P): CA 62.406 62.406 63.062 -0.656 RESID 20 (P): CB 32.891 32.891 31.349 1.542 RESID 21 (G): N 108.426 108.426 111.894 -3.468 RESID 21 (G): C 171.443 171.443 172.127 -0.684 RESID 21 (G): CA 44.581 44.581 44.401 0.180 RESID 21 (G): H 8.258 8.258 8.305 -0.047 RESID 22 (K): N 117.372 117.372 122.628 -5.256 RESID 22 (K): HA 4.039 4.039 4.717 -0.678 RESID 22 (K): C 174.463 174.463 174.435 0.028 RESID 22 (K): CA 55.263 55.263 55.505 -0.242 RESID 22 (K): CB 35.227 35.227 34.489 0.738 RESID 22 (K): H 8.175 8.175 8.153 0.022 RESID 23 (V): N 120.387 120.387 116.222 4.165 RESID 23 (V): HA 4.708 4.708 4.544 0.164 RESID 23 (V): C 171.873 171.873 173.955 -2.082 RESID 23 (V): CA 59.866 59.866 59.943 -0.077 RESID 23 (V): CB 35.269 35.269 35.204 0.065 RESID 23 (V): H 8.862 8.862 8.277 0.585 RESID 24 (T): N 125.797 125.797 118.479 7.318 RESID 24 (T): HA 5.121 5.121 4.645 0.476 RESID 24 (T): C 173.407 173.407 173.176 0.231 RESID 24 (T): CA 62.115 62.115 60.564 1.551 RESID 24 (T): CB 69.606 69.606 69.204 0.402 RESID 24 (T): H 8.859 8.859 8.276 0.583 RESID 25 (L): N 127.960 127.960 127.329 0.631 RESID 25 (L): HA 4.809 4.809 4.874 -0.065 RESID 25 (L): C 175.029 175.029 175.147 -0.118 RESID 25 (L): CA 52.623 52.623 52.479 0.144 RESID 25 (L): CB 46.242 46.242 45.071 1.171 RESID 25 (L): H 9.258 9.258 8.049 1.209 RESID 26 (Q): N 120.858 120.858 117.618 3.240 RESID 26 (Q): HA 4.482 4.482 4.557 -0.075 RESID 26 (Q): C 174.515 174.515 175.364 -0.849 RESID 26 (Q): CA 54.576 54.576 54.254 0.322 RESID 26 (Q): CB 29.516 29.516 31.831 -2.315 RESID 26 (Q): H 8.530 8.530 8.341 0.189 RESID 27 (K): N 119.583 119.583 122.256 -2.673 RESID 27 (K): HA 4.180 4.180 4.235 -0.055 RESID 27 (K): C 177.468 177.468 176.735 0.733 RESID 27 (K): CA 55.956 55.956 56.933 -0.977 RESID 27 (K): CB 34.099 34.099 32.386 1.712 RESID 27 (K): H 8.099 8.099 8.057 0.042 RESID 28 (D): N 121.439 121.439 122.436 -0.997 RESID 28 (D): HA 4.590 4.590 4.641 -0.051 RESID 28 (D): C 178.392 178.392 177.875 0.517 RESID 28 (D): CA 52.426 52.426 53.618 -1.192 RESID 28 (D): CB 41.377 41.377 42.679 -1.302 RESID 28 (D): H 8.888 8.888 8.648 0.240 RESID 29 (A): N 119.578 119.578 123.667 -4.089 RESID 29 (A): HA 4.188 4.188 4.092 0.096 RESID 29 (A): C 178.763 178.763 178.292 0.471 RESID 29 (A): CA 54.434 54.434 54.507 -0.073 RESID 29 (A): CB 18.293 18.293 18.688 -0.395 RESID 29 (A): H 8.392 8.392 8.713 -0.321 RESID 30 (Q): N 117.564 117.564 117.345 0.219 RESID 30 (Q): HA 4.399 4.399 4.335 0.064 RESID 30 (Q): C 175.168 175.168 175.518 -0.350 RESID 30 (Q): CA 55.339 55.339 55.418 -0.079 RESID 30 (Q): CB 28.589 28.589 29.411 -0.822 RESID 30 (Q): H 8.353 8.353 7.983 0.370 RESID 31 (N): N 115.365 115.365 116.059 -0.694 RESID 31 (N): HA 4.315 4.315 4.419 -0.104 RESID 31 (N): C 174.043 174.043 172.947 1.096 RESID 31 (N): CA 54.303 54.303 54.711 -0.408 RESID 31 (N): CB 37.610 37.610 37.654 -0.044 RESID 31 (N): H 8.521 8.521 8.368 0.153 RESID 32 (L): N 118.660 118.660 112.463 6.197 RESID 32 (L): HA 4.900 4.900 4.827 0.073 RESID 32 (L): C 178.117 178.117 176.378 1.739 RESID 32 (L): CA 53.957 53.957 53.542 0.415 RESID 32 (L): CB 44.774 44.774 43.345 1.429 RESID 32 (L): H 8.155 8.155 7.398 0.757 RESID 33 (I): N 116.785 116.785 116.308 0.477 RESID 33 (I): HA 4.674 4.674 4.434 0.240 RESID 33 (I): C 176.185 176.185 176.626 -0.441 RESID 33 (I): CA 62.602 62.602 61.350 1.252 RESID 33 (I): CB 39.016 39.016 39.380 -0.364 RESID 33 (I): H 11.488 11.488 8.337 3.151 RESID 34 (G): N 111.234 111.234 108.890 2.344 RESID 34 (G): C 173.993 173.993 173.190 0.803 RESID 34 (G): CA 45.980 45.980 45.188 0.792 RESID 34 (G): H 9.854 9.854 8.704 1.150 RESID 35 (I): N 111.117 111.117 114.173 -3.056 RESID 35 (I): HA 5.535 5.535 5.148 0.387 RESID 35 (I): C 175.033 175.033 173.955 1.078 RESID 35 (I): CA 58.415 58.415 57.876 0.539 RESID 35 (I): CB 41.577 41.577 41.545 0.031 RESID 35 (I): H 7.835 7.835 7.331 0.504 RESID 36 (S): N 114.908 114.908 115.566 -0.658 RESID 36 (S): HA 4.232 4.232 4.897 -0.665 RESID 36 (S): C 174.735 174.735 172.891 1.844 RESID 36 (S): CA 56.121 56.121 57.211 -1.090 RESID 36 (S): CB 66.097 66.097 65.652 0.445 RESID 36 (S): H 8.623 8.623 8.742 -0.119 RESID 37 (I): N 117.739 117.739 124.955 -7.216 RESID 37 (I): C 174.340 174.340 174.625 -0.285 RESID 37 (I): CA 59.123 59.123 59.740 -0.617 RESID 37 (I): CB 41.637 41.637 41.601 0.036 RESID 37 (I): H 9.130 9.130 8.718 0.412 RESID 38 (G): N 108.069 108.069 114.200 -6.131 RESID 38 (G): CA 44.112 44.112 44.321 -0.209 RESID 38 (G): H 8.841 8.841 9.040 -0.199 RESID 39 (G): N 109.016 109.016 110.470 -1.454 RESID 39 (G): C 173.956 173.956 174.404 -0.448 RESID 39 (G): H 8.187 8.187 8.352 -0.165 RESID 40 (G): N 111.783 111.783 111.674 0.109 RESID 40 (G): C 174.255 174.255 174.810 -0.555 RESID 40 (G): CA 47.098 47.098 44.128 2.970 RESID 40 (G): H 8.275 8.275 8.384 -0.109 RESID 41 (A): N 123.128 123.128 120.744 2.384 RESID 41 (A): HA 4.559 4.559 4.132 0.427 RESID 41 (A): CA 51.073 51.073 54.225 -3.152 RESID 41 (A): CB 21.926 21.926 18.889 3.038 RESID 41 (A): H 8.012 8.012 8.358 -0.346 RESID 43 (Y): HA 4.549 4.549 3.930 0.619 RESID 43 (Y): CA 57.147 57.147 61.232 -4.085 RESID 43 (Y): CB 37.495 37.495 38.484 -0.989 RESID 44 (C): N 119.332 119.332 114.297 5.035 RESID 44 (C): HA 4.859 4.859 4.688 0.171 RESID 44 (C): CA 57.406 57.406 58.788 -1.382 RESID 44 (C): CB 27.673 27.673 27.605 0.069 RESID 44 (C): H 7.504 7.504 8.019 -0.515 RESID 45 (P): HA 4.413 4.413 4.752 -0.339 RESID 45 (P): CA 64.885 64.885 64.826 0.059 RESID 45 (P): CB 32.318 32.318 32.593 -0.275 RESID 46 (C): N 117.327 117.327 113.695 3.632 RESID 46 (C): C 172.064 172.064 176.569 -4.505 RESID 46 (C): CA 60.066 60.066 61.773 -1.707 RESID 46 (C): CB 28.715 28.715 26.338 2.377 RESID 46 (C): H 7.973 7.973 8.321 -0.348 RESID 47 (L): N 124.270 124.270 114.878 9.392 RESID 47 (L): HA 4.928 4.928 4.017 0.911 RESID 47 (L): C 175.076 175.076 177.304 -2.228 RESID 47 (L): CA 53.278 53.278 57.655 -4.377 RESID 47 (L): CB 44.321 44.321 39.981 4.340 RESID 47 (L): H 8.629 8.629 8.545 0.084 RESID 48 (Y): N 119.326 119.326 112.913 6.413 RESID 48 (Y): HA 5.255 5.255 4.202 1.053 RESID 48 (Y): C 175.766 175.766 176.741 -0.975 RESID 48 (Y): CA 56.696 56.696 61.159 -4.463 RESID 48 (Y): CB 42.590 42.590 37.094 5.496 RESID 48 (Y): H 8.761 8.761 8.197 0.564 RESID 49 (I): N 120.259 120.259 122.325 -2.066 RESID 49 (I): HA 4.215 4.215 4.410 -0.195 RESID 49 (I): C 177.429 177.429 176.689 0.740 RESID 49 (I): CA 62.456 62.456 60.992 1.464 RESID 49 (I): CB 37.352 37.352 37.121 0.231 RESID 49 (I): H 8.959 8.959 7.793 1.166 RESID 50 (V): HA 3.937 3.937 4.307 -0.370 RESID 50 (V): C 174.408 174.408 175.404 -0.996 RESID 50 (V): CA 62.259 62.259 62.559 -0.300 RESID 50 (V): CB 31.584 31.584 32.834 -1.250 RESID 51 (Q): N 116.821 116.821 117.778 -0.957 RESID 51 (Q): HA 4.103 4.103 4.566 -0.463 RESID 51 (Q): C 172.856 172.856 172.921 -0.065 RESID 51 (Q): CA 55.127 55.127 55.495 -0.368 RESID 51 (Q): CB 32.376 32.376 32.652 -0.276 RESID 51 (Q): H 6.967 6.967 7.656 -0.689 RESID 52 (V): N 123.482 123.482 121.244 2.238 RESID 52 (V): HA 4.277 4.277 4.671 -0.394 RESID 52 (V): C 176.198 176.198 174.124 2.074 RESID 52 (V): CA 61.574 61.574 59.612 1.962 RESID 52 (V): CB 32.875 32.875 34.736 -1.861 RESID 52 (V): H 8.447 8.447 8.353 0.094 RESID 53 (F): N 128.296 128.296 124.710 3.586 RESID 53 (F): HA 4.400 4.400 4.656 -0.256 RESID 53 (F): C 175.299 175.299 175.240 0.059 RESID 53 (F): CA 58.494 58.494 58.216 0.278 RESID 53 (F): CB 39.561 39.561 39.402 0.159 RESID 53 (F): H 8.707 8.707 8.145 0.562 RESID 54 (D): N 122.696 122.696 116.233 6.463 RESID 54 (D): HA 4.272 4.272 4.704 -0.432 RESID 54 (D): C 176.837 176.837 175.962 0.875 RESID 54 (D): CA 55.291 55.291 54.990 0.300 RESID 54 (D): CB 41.093 41.093 42.685 -1.592 RESID 54 (D): H 8.901 8.901 8.438 0.463 RESID 55 (N): N 113.923 113.923 116.779 -2.856 RESID 55 (N): HA 4.258 4.258 4.828 -0.570 RESID 55 (N): C 173.714 173.714 174.291 -0.577 RESID 55 (N): CA 54.958 54.958 53.420 1.538 RESID 55 (N): CB 37.150 37.150 39.438 -2.288 RESID 55 (N): H 9.319 9.319 8.217 1.102 RESID 56 (T): N 108.020 108.020 110.047 -2.027 RESID 56 (T): HA 5.377 5.377 5.033 0.344 RESID 56 (T): CA 59.712 59.712 58.985 0.727 RESID 56 (T): CB 69.529 69.529 70.370 -0.841 RESID 56 (T): H 7.149 7.149 7.408 -0.259 RESID 57 (P): HA 4.304 4.304 4.066 0.238 RESID 57 (P): C 180.141 180.141 178.062 2.079 RESID 57 (P): CA 66.090 66.090 65.633 0.457 RESID 57 (P): CB 33.194 33.194 31.401 1.793 RESID 58 (A): N 116.854 116.854 120.079 -3.225 RESID 58 (A): HA 4.035 4.035 4.010 0.025 RESID 58 (A): C 180.647 180.647 179.408 1.239 RESID 58 (A): CA 55.195 55.195 55.293 -0.098 RESID 58 (A): CB 18.880 18.880 18.113 0.767 RESID 58 (A): H 8.938 8.938 7.809 1.129 RESID 59 (A): N 123.250 123.250 120.739 2.511 RESID 59 (A): HA 4.030 4.030 4.067 -0.037 RESID 59 (A): C 179.852 179.852 179.513 0.339 RESID 59 (A): CA 54.939 54.939 54.531 0.408 RESID 59 (A): CB 19.688 19.688 18.654 1.034 RESID 59 (A): H 7.658 7.658 7.431 0.227 RESID 60 (L): N 118.654 118.654 119.859 -1.205 RESID 60 (L): HA 4.026 4.026 4.126 -0.100 RESID 60 (L): C 179.238 179.238 178.614 0.624 RESID 60 (L): CA 57.261 57.261 58.168 -0.907 RESID 60 (L): CB 41.445 41.445 40.822 0.623 RESID 60 (L): H 8.636 8.636 8.490 0.146 RESID 61 (D): N 117.382 117.382 117.046 0.336 RESID 61 (D): HA 4.421 4.421 4.646 -0.225 RESID 61 (D): C 177.668 177.668 178.101 -0.433 RESID 61 (D): CA 57.087 57.087 54.907 2.180 RESID 61 (D): CB 44.478 44.478 41.790 2.688 RESID 61 (D): H 7.665 7.665 7.881 -0.216 RESID 62 (G): N 103.228 103.228 106.712 -3.484 RESID 62 (G): C 174.776 174.776 174.934 -0.158 RESID 62 (G): CA 46.533 46.533 45.583 0.950 RESID 62 (G): H 7.216 7.216 8.275 -1.059 RESID 63 (T): N 117.230 117.230 114.387 2.843 RESID 63 (T): HA 3.907 3.907 3.924 -0.017 RESID 63 (T): C 175.961 175.961 175.232 0.729 RESID 63 (T): CA 66.478 66.478 62.760 3.718 RESID 63 (T): CB 68.268 68.268 68.325 -0.057 RESID 63 (T): H 8.319 8.319 7.636 0.683 RESID 64 (V): N 113.826 113.826 117.009 -3.183 RESID 64 (V): HA 3.950 3.950 4.231 -0.281 RESID 64 (V): C 173.883 173.883 174.351 -0.468 RESID 64 (V): CA 60.708 60.708 60.553 0.155 RESID 64 (V): CB 33.079 33.079 29.673 3.406 RESID 64 (V): H 8.147 8.147 7.528 0.619 RESID 65 (A): N 123.521 123.521 123.778 -0.257 RESID 65 (A): HA 4.414 4.414 4.461 -0.047 RESID 65 (A): C 175.247 175.247 176.948 -1.701 RESID 65 (A): CA 50.440 50.440 50.588 -0.148 RESID 65 (A): CB 23.266 23.266 20.506 2.760 RESID 65 (A): H 8.633 8.633 7.383 1.250 RESID 66 (A): N 120.818 120.818 122.589 -1.771 RESID 66 (A): HA 3.720 3.720 3.867 -0.147 RESID 66 (A): C 178.411 178.411 178.395 0.016 RESID 66 (A): CA 53.016 53.016 53.248 -0.232 RESID 66 (A): CB 17.840 17.840 17.903 -0.063 RESID 66 (A): H 8.451 8.451 8.412 0.039 RESID 67 (G): N 112.260 112.260 113.582 -1.322 RESID 67 (G): C 173.296 173.296 173.578 -0.282 RESID 67 (G): CA 45.025 45.025 44.635 0.390 RESID 67 (G): H 9.600 9.600 8.542 1.058 RESID 68 (D): N 121.293 121.293 120.780 0.513 RESID 68 (D): HA 4.861 4.861 4.829 0.032 RESID 68 (D): C 174.937 174.937 174.712 0.225 RESID 68 (D): CA 55.641 55.641 53.629 2.012 RESID 68 (D): CB 40.696 40.696 42.850 -2.154 RESID 68 (D): H 8.043 8.043 7.630 0.413 RESID 69 (E): N 122.814 122.814 119.426 3.388 RESID 69 (E): C 177.202 177.202 176.081 1.121 RESID 69 (E): CA 54.472 54.472 53.800 0.672 RESID 69 (E): CB 32.800 32.800 31.271 1.529 RESID 69 (E): H 8.455 8.455 7.954 0.501 RESID 70 (I): N 125.862 125.862 123.593 2.269 RESID 70 (I): HA 4.526 4.526 4.481 0.045 RESID 70 (I): C 175.035 175.035 175.371 -0.336 RESID 70 (I): CA 60.918 60.918 59.655 1.263 RESID 70 (I): CB 39.236 39.236 38.621 0.615 RESID 70 (I): H 8.619 8.619 8.126 0.493 RESID 71 (T): N 115.507 115.507 118.338 -2.831 RESID 71 (T): HA 4.513 4.513 4.056 0.457 RESID 71 (T): C 176.425 176.425 173.612 2.813 RESID 71 (T): CA 61.158 61.158 61.527 -0.369 RESID 71 (T): CB 69.604 69.604 70.164 -0.560 RESID 71 (T): H 9.242 9.242 8.998 0.244 RESID 72 (G): N 111.789 111.789 109.409 2.380 RESID 72 (G): C 170.981 170.981 171.275 -0.294 RESID 72 (G): CA 46.554 46.554 44.636 1.918 RESID 72 (G): H 7.883 7.883 8.165 -0.282 RESID 73 (V): N 119.277 119.277 121.762 -2.485 RESID 73 (V): C 175.951 175.951 175.898 0.053 RESID 73 (V): CA 60.982 60.982 59.814 1.168 RESID 73 (V): CB 36.197 36.197 33.975 2.221 RESID 73 (V): H 8.424 8.424 8.753 -0.329 RESID 74 (N): N 127.731 127.731 126.156 1.575 RESID 74 (N): HA 4.520 4.520 4.300 0.220 RESID 74 (N): C 174.878 174.878 174.796 0.082 RESID 74 (N): CA 54.418 54.418 54.578 -0.160 RESID 74 (N): CB 36.655 36.655 38.294 -1.639 RESID 74 (N): H 10.384 10.384 9.225 1.159 RESID 75 (G): N 104.633 104.633 104.239 0.394 RESID 75 (G): C 173.610 173.610 173.426 0.184 RESID 75 (G): CA 45.261 45.261 44.813 0.448 RESID 75 (G): H 8.926 8.926 8.319 0.607 RESID 76 (R): N 120.451 120.451 120.734 -0.283 RESID 76 (R): HA 4.501 4.501 4.614 -0.113 RESID 76 (R): C 175.085 175.085 175.536 -0.451 RESID 76 (R): CA 54.252 54.252 54.249 0.003 RESID 76 (R): CB 31.482 31.482 31.644 -0.162 RESID 76 (R): H 7.753 7.753 7.826 -0.073 RESID 77 (S): N 116.586 116.586 117.902 -1.316 RESID 77 (S): HA 4.483 4.483 4.606 -0.123 RESID 77 (S): C 176.953 176.953 176.670 0.283 RESID 77 (S): CA 58.292 58.292 58.340 -0.048 RESID 77 (S): CB 63.643 63.643 63.873 -0.230 RESID 77 (S): H 8.555 8.555 8.772 -0.217 RESID 78 (I): N 116.618 116.618 124.631 -8.013 RESID 78 (I): HA 4.420 4.420 4.135 0.285 RESID 78 (I): C 175.072 175.072 177.031 -1.959 RESID 78 (I): CA 59.122 59.122 62.364 -3.242 RESID 78 (I): CB 36.758 36.758 36.874 -0.116 RESID 78 (I): H 7.599 7.599 8.641 -1.042 RESID 79 (K): N 123.287 123.287 122.232 1.055 RESID 79 (K): HA 4.049 4.049 4.125 -0.076 RESID 79 (K): C 178.333 178.333 177.887 0.446 RESID 79 (K): CA 58.321 58.321 58.392 -0.071 RESID 79 (K): CB 31.635 31.635 32.145 -0.510 RESID 79 (K): H 7.898 7.898 7.599 0.299 RESID 80 (G): N 114.933 114.933 106.096 8.837 RESID 80 (G): C 174.385 174.385 174.607 -0.222 RESID 80 (G): CA 45.518 45.518 45.464 0.054 RESID 80 (G): H 8.999 8.999 7.751 1.248 RESID 81 (K): N 119.403 119.403 119.197 0.206 RESID 81 (K): HA 4.043 4.043 4.722 -0.679 RESID 81 (K): C 177.064 177.064 175.163 1.901 RESID 81 (K): CA 54.722 54.722 54.633 0.090 RESID 81 (K): CB 33.560 33.560 34.106 -0.546 RESID 81 (K): H 7.845 7.845 7.767 0.078 RESID 82 (T): N 112.066 112.066 110.262 1.804 RESID 82 (T): HA 4.666 4.666 4.542 0.124 RESID 82 (T): C 175.955 175.955 174.627 1.328 RESID 82 (T): CA 60.438 60.438 60.271 0.167 RESID 82 (T): CB 71.629 71.629 72.158 -0.529 RESID 82 (T): H 9.153 9.153 7.717 1.436 RESID 83 (K): N 118.730 118.730 121.545 -2.815 RESID 83 (K): HA 3.870 3.870 3.918 -0.048 RESID 83 (K): C 177.464 177.464 178.465 -1.001 RESID 83 (K): CA 60.357 60.357 59.537 0.820 RESID 83 (K): CB 31.350 31.350 31.840 -0.490 RESID 83 (K): H 8.969 8.969 8.696 0.273 RESID 84 (V): N 117.444 117.444 118.559 -1.115 RESID 84 (V): HA 3.633 3.633 3.667 -0.034 RESID 84 (V): C 178.315 178.315 177.302 1.013 RESID 84 (V): CA 66.079 66.079 65.842 0.237 RESID 84 (V): CB 32.091 32.091 31.237 0.854 RESID 84 (V): H 7.631 7.631 8.253 -0.622 RESID 85 (E): N 120.890 120.890 119.447 1.443 RESID 85 (E): HA 3.964 3.964 4.098 -0.134 RESID 85 (E): C 179.971 179.971 178.938 1.033 RESID 85 (E): CA 59.316 59.316 59.305 0.011 RESID 85 (E): CB 30.355 30.355 29.724 0.631 RESID 85 (E): H 7.617 7.617 7.538 0.079 RESID 86 (V): N 121.246 121.246 117.789 3.457 RESID 86 (V): HA 3.630 3.630 3.622 0.008 RESID 86 (V): C 177.217 177.217 177.711 -0.494 RESID 86 (V): CA 66.678 66.678 66.369 0.309 RESID 86 (V): CB 31.307 31.307 31.261 0.046 RESID 86 (V): H 8.368 8.368 8.433 -0.065 RESID 87 (A): N 122.148 122.148 121.850 0.298 RESID 87 (A): HA 3.947 3.947 3.927 0.020 RESID 87 (A): C 179.545 179.545 179.150 0.395 RESID 87 (A): CA 55.851 55.851 55.279 0.572 RESID 87 (A): CB 18.491 18.491 17.981 0.510 RESID 87 (A): H 8.577 8.577 8.128 0.449 RESID 88 (K): N 117.733 117.733 119.414 -1.681 RESID 88 (K): HA 4.051 4.051 3.969 0.082 RESID 88 (K): CA 59.393 59.393 59.300 0.093 RESID 88 (K): CB 32.058 32.058 32.285 -0.228 RESID 88 (K): H 7.854 7.854 7.339 0.515 RESID 89 (M): N 117.676 117.676 118.448 -0.772 RESID 89 (M): HA 4.048 4.048 3.985 0.063 RESID 89 (M): C 178.791 178.791 178.850 -0.059 RESID 89 (M): CA 59.128 59.128 59.797 -0.669 RESID 89 (M): CB 33.801 33.801 32.551 1.250 RESID 89 (M): H 7.759 7.759 8.345 -0.586 RESID 90 (I): N 117.305 117.305 118.312 -1.007 RESID 90 (I): HA 3.590 3.590 3.604 -0.014 RESID 90 (I): C 178.658 178.658 178.034 0.624 RESID 90 (I): CA 65.482 65.482 65.174 0.308 RESID 90 (I): CB 38.845 38.845 37.744 1.101 RESID 90 (I): H 7.972 7.972 8.263 -0.291 RESID 91 (Q): N 120.935 120.935 118.432 2.503 RESID 91 (Q): HA 3.998 3.998 4.183 -0.185 RESID 91 (Q): C 178.274 178.274 178.360 -0.086 RESID 91 (Q): CA 59.151 59.151 58.026 1.125 RESID 91 (Q): CB 28.934 28.934 28.860 0.074 RESID 91 (Q): H 8.826 8.826 7.975 0.851 RESID 92 (E): N 115.213 115.213 121.693 -6.480 RESID 92 (E): HA 4.061 4.061 4.070 -0.009 RESID 92 (E): C 176.824 176.824 178.043 -1.219 RESID 92 (E): CA 58.006 58.006 59.250 -1.244 RESID 92 (E): CB 29.890 29.890 29.661 0.229 RESID 92 (E): H 8.020 8.020 8.431 -0.411 RESID 93 (V): N 119.047 119.047 116.866 2.181 RESID 93 (V): HA 3.930 3.930 3.823 0.107 RESID 93 (V): C 176.016 176.016 176.040 -0.024 RESID 93 (V): CA 63.153 63.153 64.279 -1.126 RESID 93 (V): CB 32.154 32.154 31.476 0.678 RESID 93 (V): H 7.073 7.073 7.562 -0.489 RESID 94 (K): N 128.366 128.366 119.591 8.775 RESID 94 (K): C 177.460 177.460 177.151 0.309 RESID 94 (K): CA 55.753 55.753 57.279 -1.526 RESID 94 (K): CB 32.332 32.332 32.266 0.066 RESID 94 (K): H 8.762 8.762 7.695 1.067 RESID 95 (G): N 112.528 112.528 112.476 0.052 RESID 95 (G): C 173.468 173.468 173.559 -0.091 RESID 95 (G): CA 46.243 46.243 45.415 0.828 RESID 95 (G): H 8.673 8.673 8.967 -0.294 RESID 96 (E): N 121.485 121.485 121.029 0.456 RESID 96 (E): HA 4.749 4.749 5.014 -0.265 RESID 96 (E): C 174.583 174.583 174.514 0.069 RESID 96 (E): CA 55.821 55.821 54.769 1.052 RESID 96 (E): CB 31.410 31.410 33.796 -2.386 RESID 96 (E): H 8.297 8.297 7.710 0.587 RESID 97 (V): N 120.501 120.501 112.456 8.045 RESID 97 (V): HA 4.665 4.665 4.572 0.093 RESID 97 (V): C 173.047 173.047 174.090 -1.043 RESID 97 (V): CA 60.114 60.114 60.849 -0.735 RESID 97 (V): CB 35.184 35.184 35.300 -0.116 RESID 97 (V): H 9.096 9.096 8.139 0.957 RESID 98 (T): N 125.019 125.019 120.439 4.580 RESID 98 (T): HA 4.076 4.076 4.786 -0.710 RESID 98 (T): C 173.807 173.807 173.555 0.252 RESID 98 (T): CA 61.735 61.735 61.370 0.365 RESID 98 (T): CB 69.531 69.531 69.881 -0.350 RESID 98 (T): H 9.352 9.352 8.124 1.228 RESID 99 (I): N 128.383 128.383 123.821 4.562 RESID 99 (I): HA 4.661 4.661 4.637 0.024 RESID 99 (I): C 174.614 174.614 174.556 0.058 RESID 99 (I): CA 58.258 58.258 59.692 -1.434 RESID 99 (I): CB 38.528 38.528 38.782 -0.254 RESID 99 (I): H 9.329 9.329 8.114 1.215 RESID 100 (H): N 128.279 128.279 125.427 2.852 RESID 100 (H): HA 4.948 4.948 5.043 -0.095 RESID 100 (H): C 174.787 174.787 173.503 1.284 RESID 100 (H): CA 54.620 54.620 55.587 -0.967 RESID 100 (H): H 8.647 8.647 8.259 0.388 RESID 101 (Y): N 121.320 121.320 125.603 -4.283 RESID 101 (Y): HA 5.947 5.947 4.646 1.301 RESID 101 (Y): C 173.769 173.769 173.149 0.620 RESID 101 (Y): CA 55.669 55.669 58.218 -2.549 RESID 101 (Y): CB 42.195 42.195 41.149 1.046 RESID 101 (Y): H 8.414 8.414 9.200 -0.786 RESID 102 (N): N 116.679 116.679 114.771 1.908 RESID 102 (N): HA 5.335 5.335 4.808 0.527 RESID 102 (N): C 175.406 175.406 172.868 2.538 RESID 102 (N): CA 51.961 51.961 53.063 -1.102 RESID 102 (N): CB 41.800 41.800 40.811 0.989 RESID 102 (N): H 9.282 9.282 7.686 1.596 RESID 103 (K): N 124.129 124.129 120.895 3.234 RESID 103 (K): C 176.678 176.678 175.973 0.705 RESID 103 (K): CA 55.006 55.006 54.431 0.576 RESID 103 (K): H 8.949 8.949 8.134 0.815 RESID 104 (L): N 127.043 127.043 114.434 12.609 RESID 104 (L): HA 4.425 4.425 3.910 0.515 RESID 104 (L): CA 55.060 55.060 55.711 -0.651 RESID 104 (L): CB 42.559 42.559 40.469 2.090 RESID 104 (L): H 9.150 9.150 8.240 0.910 RESID 105 (Q): HA 4.315 4.315 4.157 0.158 RESID 105 (Q): C 175.070 175.070 175.231 -0.161 RESID 105 (Q): CA 55.490 55.490 56.543 -1.053 RESID 105 (Q): CB 28.909 28.909 29.480 -0.571 RESID 106 (A): N 125.133 125.133 120.057 5.076 RESID 106 (A): HA 4.366 4.366 4.446 -0.080 RESID 106 (A): C 176.392 176.392 175.270 1.122 RESID 106 (A): CA 51.723 51.723 51.637 0.086 RESID 106 (A): CB 20.185 20.185 20.725 -0.540 RESID 106 (A): H 8.226 8.226 7.568 0.658 RESID 107 (D): N 122.013 122.013 119.501 2.512 RESID 107 (D): HA 4.413 4.413 5.041 -0.628 RESID 107 (D): C 175.019 175.019 175.388 -0.369 RESID 107 (D): CA 55.642 55.642 51.800 3.842 RESID 107 (D): CB 41.266 41.266 43.659 -2.393 RESID 107 (D): H 8.429 8.429 8.334 0.095 RESID 108 (P): HA 4.207 4.207 4.031 0.176 RESID 108 (P): C 178.840 178.840 178.267 0.573 RESID 108 (P): CA 65.396 65.396 66.301 -0.905 RESID 108 (P): CB 32.181 32.181 31.572 0.609 RESID 109 (K): N 117.942 117.942 114.714 3.228 RESID 109 (K): HA 4.143 4.143 3.993 0.150 RESID 109 (K): C 178.099 178.099 178.647 -0.548 RESID 109 (K): CA 58.167 58.167 59.005 -0.838 RESID 109 (K): CB 31.649 31.649 31.314 0.335 RESID 109 (K): H 8.335 8.335 8.289 0.046 RESID 110 (Q): N 119.159 119.159 117.076 2.083 RESID 110 (Q): HA 4.130 4.130 4.465 -0.335 RESID 110 (Q): C 178.298 178.298 177.816 0.482 RESID 110 (Q): CA 57.660 57.660 56.341 1.319 RESID 110 (Q): CB 28.720 28.720 29.068 -0.348 RESID 110 (Q): H 7.985 7.985 8.101 -0.116 RESID 111 (L): N 120.490 120.490 122.978 -2.488 RESID 111 (L): HA 3.877 3.877 4.188 -0.311 RESID 111 (L): C 177.729 177.729 178.004 -0.275 RESID 111 (L): CA 57.049 57.049 58.057 -1.008 RESID 111 (L): CB 41.466 41.466 41.631 -0.165 RESID 111 (L): H 7.994 7.994 8.457 -0.463 RESID 112 (E): N 118.251 118.251 117.279 0.972 RESID 112 (E): HA 3.972 3.972 3.873 0.099 RESID 112 (E): C 178.402 178.402 178.027 0.375 RESID 112 (E): CA 59.056 59.056 58.591 0.465 RESID 112 (E): CB 29.732 29.732 29.016 0.716 RESID 112 (E): H 7.760 7.760 7.791 -0.031 RESID 113 (V): N 117.229 117.229 118.582 -1.353 RESID 113 (V): HA 3.762 3.762 3.934 -0.172 RESID 113 (V): C 178.107 178.107 177.082 1.025 RESID 113 (V): CA 64.791 64.791 64.578 0.214 RESID 113 (V): CB 32.149 32.149 31.908 0.241 RESID 113 (V): H 7.437 7.437 7.415 0.022 RESID 114 (L): N 122.124 122.124 117.261 4.863 RESID 114 (L): HA 4.033 4.033 4.361 -0.328 RESID 114 (L): C 178.506 178.506 179.321 -0.815 RESID 114 (L): CA 57.243 57.243 55.527 1.716 RESID 114 (L): CB 42.028 42.028 42.296 -0.268 RESID 114 (L): H 7.765 7.765 8.123 -0.358 RESID 115 (F): N 115.346 115.346 121.659 -6.313 RESID 115 (F): HA 4.224 4.224 4.352 -0.128 RESID 115 (F): C 175.621 175.621 174.444 1.177 RESID 115 (F): CA 57.537 57.537 56.525 1.012 RESID 115 (F): CB 38.057 38.057 36.784 1.273 RESID 115 (F): H 7.805 7.805 7.880 -0.075 RESID 116 (Q): N 119.021 119.021 120.873 -1.852 RESID 116 (Q): HA 4.407 4.407 4.152 0.255 RESID 116 (Q): C 176.402 176.402 175.956 0.446 RESID 116 (Q): CA 55.521 55.521 56.171 -0.650 RESID 116 (Q): CB 29.170 29.170 27.833 1.337 RESID 116 (Q): H 7.974 7.974 8.348 -0.374 RESID 117 (G): N 108.868 108.868 112.391 -3.523 RESID 117 (G): CA 45.124 45.124 45.809 -0.685 RESID 117 (G): H 8.195 8.195 8.260 -0.065 RESID 118 (P): HA 4.490 4.490 4.207 0.283 RESID 118 (P): C 176.001 176.001 177.417 -1.416 RESID 118 (P): CA 63.523 63.523 64.142 -0.619 RESID 118 (P): CB 32.078 32.078 31.790 0.288 RESID 119 (Q): N 126.950 126.950 118.387 8.563 RESID 119 (Q): C 181.211 181.211 176.807 4.404 RESID 119 (Q): CA 57.416 57.416 55.119 2.297 RESID 119 (Q): H 8.079 8.079 8.211 -0.132 RESID 123 (R): C 174.608 174.608 174.848 -0.240 RESID 123 (R): CA 55.099 55.099 56.917 -1.818 RESID 124 (H): N 122.212 122.212 114.562 7.650 RESID 124 (H): HA 4.718 4.718 4.359 0.359 RESID 124 (H): C 176.040 176.040 174.218 1.822 RESID 124 (H): CA 54.213 54.213 56.046 -1.833 RESID 124 (H): CB 31.164 31.164 29.068 2.096 RESID 124 (H): H 7.640 7.640 8.386 -0.746 RESID 125 (W): C 176.168 176.168 175.140 1.028 RESID 126 (L): N 121.893 121.893 129.886 -7.993 RESID 126 (L): HA 4.869 4.869 4.516 0.353 RESID 126 (L): CA 54.151 54.151 53.474 0.677 RESID 126 (L): CB 45.144 45.144 44.240 0.904 RESID 126 (L): H 8.606 8.606 7.988 0.618 RESID 127 (K): N 125.850 125.850 124.274 1.576 RESID 127 (K): HA 4.203 4.203 4.663 -0.460 RESID 127 (K): C 175.564 175.564 174.156 1.408 RESID 127 (K): CA 57.252 57.252 54.892 2.361 RESID 127 (K): CB 33.406 33.406 35.074 -1.668 RESID 127 (K): H 8.647 8.647 7.984 0.663 N HA C CA CB H RESID 16 (G): -0.251 ----- -1.125 -0.330 ----- 0.237 RESID 17 (I): 0.472 -0.003 -0.646 -0.791 1.192 0.214 RESID 18 (P): ----- ----- 0.141 -0.868 0.506 ----- RESID 19 (V): 4.293 0.262 0.291 0.232 2.745 0.653 RESID 20 (P): ----- 0.839 0.896 -0.656 1.542 ----- RESID 21 (G): -3.468 ----- -0.684 0.180 ----- -0.047 RESID 22 (K): -5.256 -0.678 0.028 -0.242 0.738 0.022 RESID 23 (V): 4.165 0.164 -2.082 -0.077 0.065 0.585 RESID 24 (T): 7.318 0.476 0.231 1.551 0.402 0.583 RESID 25 (L): 0.631 -0.065 -0.118 0.144 1.171 1.209 RESID 26 (Q): 3.240 -0.075 -0.849 0.322 -2.315 0.189 RESID 27 (K): -2.673 -0.055 0.733 -0.977 1.712 0.042 RESID 28 (D): -0.997 -0.051 0.517 -1.192 -1.302 0.240 RESID 29 (A): -4.089 0.096 0.471 -0.073 -0.395 -0.321 RESID 30 (Q): 0.219 0.064 -0.350 -0.079 -0.822 0.370 RESID 31 (N): -0.694 -0.104 1.096 -0.408 -0.044 0.153 RESID 32 (L): 6.197 0.073 1.739 0.415 1.429 0.757 RESID 33 (I): 0.477 0.240 -0.441 1.252 -0.364 3.151 RESID 34 (G): 2.344 ----- 0.803 0.792 ----- 1.150 RESID 35 (I): -3.056 0.387 1.078 0.539 0.031 0.504 RESID 36 (S): -0.658 -0.665 1.844 -1.090 0.445 -0.119 RESID 37 (I): -7.216 ----- -0.285 -0.617 0.036 0.412 RESID 38 (G): -6.131 ----- ----- -0.209 ----- -0.199 RESID 39 (G): -1.454 ----- -0.448 ----- ----- -0.165 RESID 40 (G): 0.109 ----- -0.555 2.970 ----- -0.109 RESID 41 (A): 2.384 0.427 ----- -3.152 3.038 -0.346 RESID 43 (Y): ----- 0.619 ----- -4.085 -0.989 ----- RESID 44 (C): 5.035 0.171 ----- -1.382 0.069 -0.515 RESID 45 (P): ----- -0.339 ----- 0.059 -0.275 ----- RESID 46 (C): 3.632 ----- -4.505 -1.707 2.377 -0.348 RESID 47 (L): 9.392 0.911 -2.228 -4.377 4.340 0.084 RESID 48 (Y): 6.413 1.053 -0.975 -4.463 5.496 0.564 RESID 49 (I): -2.066 -0.195 0.740 1.464 0.231 1.166 RESID 50 (V): ----- -0.370 -0.996 -0.300 -1.250 ----- RESID 51 (Q): -0.957 -0.463 -0.065 -0.368 -0.276 -0.689 RESID 52 (V): 2.238 -0.394 2.074 1.962 -1.861 0.094 RESID 53 (F): 3.586 -0.256 0.059 0.278 0.159 0.562 RESID 54 (D): 6.463 -0.432 0.875 0.300 -1.592 0.463 RESID 55 (N): -2.856 -0.570 -0.577 1.538 -2.288 1.102 RESID 56 (T): -2.027 0.344 ----- 0.727 -0.841 -0.259 RESID 57 (P): ----- 0.238 2.079 0.457 1.793 ----- RESID 58 (A): -3.225 0.025 1.239 -0.098 0.767 1.129 RESID 59 (A): 2.511 -0.037 0.339 0.408 1.034 0.227 RESID 60 (L): -1.205 -0.100 0.624 -0.907 0.623 0.146 RESID 61 (D): 0.336 -0.225 -0.433 2.180 2.688 -0.216 RESID 62 (G): -3.484 ----- -0.158 0.950 ----- -1.059 RESID 63 (T): 2.843 -0.017 0.729 3.718 -0.057 0.683 RESID 64 (V): -3.183 -0.281 -0.468 0.155 3.406 0.619 RESID 65 (A): -0.257 -0.047 -1.701 -0.148 2.760 1.250 RESID 66 (A): -1.771 -0.147 0.016 -0.232 -0.063 0.039 RESID 67 (G): -1.322 ----- -0.282 0.390 ----- 1.058 RESID 68 (D): 0.513 0.032 0.225 2.012 -2.154 0.413 RESID 69 (E): 3.388 ----- 1.121 0.672 1.529 0.501 RESID 70 (I): 2.269 0.045 -0.336 1.263 0.615 0.493 RESID 71 (T): -2.831 0.457 2.813 -0.369 -0.560 0.244 RESID 72 (G): 2.380 ----- -0.294 1.918 ----- -0.282 RESID 73 (V): -2.485 ----- 0.053 1.168 2.221 -0.329 RESID 74 (N): 1.575 0.220 0.082 -0.160 -1.639 1.159 RESID 75 (G): 0.394 ----- 0.184 0.448 ----- 0.607 RESID 76 (R): -0.283 -0.113 -0.451 0.003 -0.162 -0.073 RESID 77 (S): -1.316 -0.123 0.283 -0.048 -0.230 -0.217 RESID 78 (I): -8.013 0.285 -1.959 -3.242 -0.116 -1.042 RESID 79 (K): 1.055 -0.076 0.446 -0.071 -0.510 0.299 RESID 80 (G): 8.837 ----- -0.222 0.054 ----- 1.248 RESID 81 (K): 0.206 -0.679 1.901 0.090 -0.546 0.078 RESID 82 (T): 1.804 0.124 1.328 0.167 -0.529 1.436 RESID 83 (K): -2.815 -0.048 -1.001 0.820 -0.490 0.273 RESID 84 (V): -1.115 -0.034 1.013 0.237 0.854 -0.622 RESID 85 (E): 1.443 -0.134 1.033 0.011 0.631 0.079 RESID 86 (V): 3.457 0.008 -0.494 0.309 0.046 -0.065 RESID 87 (A): 0.298 0.020 0.395 0.572 0.510 0.449 RESID 88 (K): -1.681 0.082 ----- 0.093 -0.228 0.515 RESID 89 (M): -0.772 0.063 -0.059 -0.669 1.250 -0.586 RESID 90 (I): -1.007 -0.014 0.624 0.308 1.101 -0.291 RESID 91 (Q): 2.503 -0.185 -0.086 1.125 0.074 0.851 RESID 92 (E): -6.480 -0.009 -1.219 -1.244 0.229 -0.411 RESID 93 (V): 2.181 0.107 -0.024 -1.126 0.678 -0.489 RESID 94 (K): 8.775 ----- 0.309 -1.526 0.066 1.067 RESID 95 (G): 0.052 ----- -0.091 0.828 ----- -0.294 RESID 96 (E): 0.456 -0.265 0.069 1.052 -2.386 0.587 RESID 97 (V): 8.045 0.093 -1.043 -0.735 -0.116 0.957 RESID 98 (T): 4.580 -0.710 0.252 0.365 -0.350 1.228 RESID 99 (I): 4.562 0.024 0.058 -1.434 -0.254 1.215 RESID 100 (H): 2.852 -0.095 1.284 -0.967 ----- 0.388 RESID 101 (Y): -4.283 1.301 0.620 -2.549 1.046 -0.786 RESID 102 (N): 1.908 0.527 2.538 -1.102 0.989 1.596 RESID 103 (K): 3.234 ----- 0.705 0.576 ----- 0.815 RESID 104 (L): 12.609 0.515 ----- -0.651 2.090 0.910 RESID 105 (Q): ----- 0.158 -0.161 -1.053 -0.571 ----- RESID 106 (A): 5.076 -0.080 1.122 0.086 -0.540 0.658 RESID 107 (D): 2.512 -0.628 -0.369 3.842 -2.393 0.095 RESID 108 (P): ----- 0.176 0.573 -0.905 0.609 ----- RESID 109 (K): 3.228 0.150 -0.548 -0.838 0.335 0.046 RESID 110 (Q): 2.083 -0.335 0.482 1.319 -0.348 -0.116 RESID 111 (L): -2.488 -0.311 -0.275 -1.008 -0.165 -0.463 RESID 112 (E): 0.972 0.099 0.375 0.465 0.716 -0.031 RESID 113 (V): -1.353 -0.172 1.025 0.214 0.241 0.022 RESID 114 (L): 4.863 -0.328 -0.815 1.716 -0.268 -0.358 RESID 115 (F): -6.313 -0.128 1.177 1.012 1.273 -0.075 RESID 116 (Q): -1.852 0.255 0.446 -0.650 1.337 -0.374 RESID 117 (G): -3.523 ----- ----- -0.685 ----- -0.065 RESID 118 (P): ----- 0.283 -1.416 -0.619 0.288 ----- RESID 119 (Q): 8.563 ----- 4.404 2.297 ----- -0.132 RESID 123 (R): ----- ----- -0.240 -1.818 ----- ----- RESID 124 (H): 7.650 0.359 1.822 -1.833 2.096 -0.746 RESID 125 (W): ----- ----- 1.028 ----- ----- ----- RESID 126 (L): -7.993 0.353 ----- 0.677 0.904 0.618 RESID 127 (K): 1.576 -0.460 1.408 2.361 -1.668 0.663 DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 97 Average Difference: -0.776 +/- 4.008 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 109 Average Difference: -0.032 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 99 Average Difference: -0.187 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 107 Average Difference: 0.023 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 91 Average Difference: -0.344 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 97 Average Difference: -0.278 +/- 0.654 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.015 0.210 RESID 15 (P): CA 63.508 63.508 62.645 0.863 RESID 15 (P): CB 32.090 32.090 31.790 0.300 RESID 16 (G): N 108.829 108.829 113.811 -4.982 RESID 16 (G): C 173.398 173.398 174.592 -1.194 RESID 16 (G): CA 45.128 45.128 44.506 0.622 RESID 16 (G): H 8.489 8.489 8.430 0.059 RESID 17 (I): N 121.763 121.763 120.076 1.687 RESID 17 (I): HA 4.554 4.554 4.559 -0.005 RESID 17 (I): C 174.332 174.332 173.982 0.350 RESID 17 (I): CA 58.245 58.245 58.325 -0.080 RESID 17 (I): CB 38.762 38.762 37.664 1.098 RESID 17 (I): H 8.014 8.014 7.745 0.269 RESID 18 (P): C 176.437 176.437 176.350 0.087 RESID 18 (P): CA 62.667 62.667 62.452 0.215 RESID 18 (P): CB 32.469 32.469 32.006 0.463 RESID 19 (V): N 123.849 123.849 118.659 5.190 RESID 19 (V): HA 4.550 4.550 3.965 0.585 RESID 19 (V): C 174.453 174.453 174.564 -0.111 RESID 19 (V): CA 59.846 59.846 61.643 -1.797 RESID 19 (V): CB 33.510 33.510 30.519 2.991 RESID 19 (V): H 8.754 8.754 8.206 0.548 RESID 20 (P): HA 5.338 5.338 4.321 1.017 RESID 20 (P): C 177.585 177.585 176.641 0.944 RESID 20 (P): CA 62.406 62.406 63.182 -0.777 RESID 20 (P): CB 32.891 32.891 31.804 1.087 RESID 21 (G): N 108.426 108.426 112.205 -3.779 RESID 21 (G): C 171.443 171.443 172.060 -0.617 RESID 21 (G): CA 44.581 44.581 44.694 -0.113 RESID 21 (G): H 8.258 8.258 8.265 -0.007 RESID 22 (K): N 117.372 117.372 122.460 -5.088 RESID 22 (K): HA 4.039 4.039 4.586 -0.547 RESID 22 (K): C 174.463 174.463 174.486 -0.023 RESID 22 (K): CA 55.263 55.263 55.561 -0.298 RESID 22 (K): CB 35.227 35.227 34.039 1.188 RESID 22 (K): H 8.175 8.175 8.140 0.035 RESID 23 (V): N 120.387 120.387 116.592 3.795 RESID 23 (V): HA 4.708 4.708 4.588 0.120 RESID 23 (V): C 171.873 171.873 174.197 -2.324 RESID 23 (V): CA 59.866 59.866 60.022 -0.156 RESID 23 (V): CB 35.269 35.269 35.537 -0.268 RESID 23 (V): H 8.862 8.862 8.153 0.709 RESID 24 (T): N 125.797 125.797 119.631 6.166 RESID 24 (T): HA 5.121 5.121 4.960 0.161 RESID 24 (T): C 173.407 173.407 173.733 -0.326 RESID 24 (T): CA 62.115 62.115 60.865 1.250 RESID 24 (T): CB 69.606 69.606 68.539 1.067 RESID 24 (T): H 8.859 8.859 8.281 0.578 RESID 25 (L): N 127.960 127.960 127.322 0.638 RESID 25 (L): HA 4.809 4.809 4.817 -0.008 RESID 25 (L): C 175.029 175.029 175.594 -0.565 RESID 25 (L): CA 52.623 52.623 52.934 -0.311 RESID 25 (L): CB 46.242 46.242 44.596 1.646 RESID 25 (L): H 9.258 9.258 7.942 1.316 RESID 26 (Q): N 120.858 120.858 116.946 3.912 RESID 26 (Q): HA 4.482 4.482 4.613 -0.131 RESID 26 (Q): C 174.515 174.515 175.535 -1.020 RESID 26 (Q): CA 54.576 54.576 54.494 0.082 RESID 26 (Q): CB 29.516 29.516 31.826 -2.310 RESID 26 (Q): H 8.530 8.530 8.338 0.192 RESID 27 (K): N 119.583 119.583 123.248 -3.665 RESID 27 (K): HA 4.180 4.180 4.365 -0.185 RESID 27 (K): C 177.468 177.468 177.042 0.426 RESID 27 (K): CA 55.956 55.956 56.555 -0.599 RESID 27 (K): CB 34.099 34.099 32.303 1.796 RESID 27 (K): H 8.099 8.099 8.458 -0.359 RESID 28 (D): N 121.439 121.439 121.528 -0.089 RESID 28 (D): HA 4.590 4.590 4.659 -0.069 RESID 28 (D): C 178.392 178.392 177.639 0.753 RESID 28 (D): CA 52.426 52.426 53.327 -0.901 RESID 28 (D): CB 41.377 41.377 41.395 -0.018 RESID 28 (D): H 8.888 8.888 8.593 0.295 RESID 29 (A): N 119.578 119.578 120.565 -0.987 RESID 29 (A): HA 4.188 4.188 4.146 0.042 RESID 29 (A): C 178.763 178.763 178.433 0.330 RESID 29 (A): CA 54.434 54.434 54.551 -0.117 RESID 29 (A): CB 18.293 18.293 18.677 -0.384 RESID 29 (A): H 8.392 8.392 8.401 -0.009 RESID 30 (Q): N 117.564 117.564 116.832 0.732 RESID 30 (Q): HA 4.399 4.399 4.281 0.118 RESID 30 (Q): C 175.168 175.168 175.603 -0.435 RESID 30 (Q): CA 55.339 55.339 54.850 0.489 RESID 30 (Q): CB 28.589 28.589 28.892 -0.303 RESID 30 (Q): H 8.353 8.353 8.406 -0.053 RESID 31 (N): N 115.365 115.365 116.464 -1.099 RESID 31 (N): HA 4.315 4.315 4.384 -0.069 RESID 31 (N): C 174.043 174.043 173.484 0.559 RESID 31 (N): CA 54.303 54.303 54.412 -0.109 RESID 31 (N): CB 37.610 37.610 37.477 0.133 RESID 31 (N): H 8.521 8.521 7.795 0.726 RESID 32 (L): N 118.660 118.660 112.039 6.621 RESID 32 (L): HA 4.900 4.900 4.937 -0.037 RESID 32 (L): C 178.117 178.117 176.349 1.768 RESID 32 (L): CA 53.957 53.957 52.976 0.981 RESID 32 (L): CB 44.774 44.774 43.579 1.195 RESID 32 (L): H 8.155 8.155 8.376 -0.221 RESID 33 (I): N 116.785 116.785 116.523 0.262 RESID 33 (I): HA 4.674 4.674 4.399 0.275 RESID 33 (I): C 176.185 176.185 176.717 -0.532 RESID 33 (I): CA 62.602 62.602 61.562 1.040 RESID 33 (I): CB 39.016 39.016 39.383 -0.367 RESID 33 (I): H 11.488 11.488 8.411 3.077 RESID 34 (G): N 111.234 111.234 107.071 4.163 RESID 34 (G): C 173.993 173.993 173.317 0.676 RESID 34 (G): CA 45.980 45.980 45.358 0.621 RESID 34 (G): H 9.854 9.854 8.516 1.338 RESID 35 (I): N 111.117 111.117 113.004 -1.887 RESID 35 (I): HA 5.535 5.535 5.527 0.008 RESID 35 (I): C 175.033 175.033 174.078 0.955 RESID 35 (I): CA 58.415 58.415 57.733 0.682 RESID 35 (I): CB 41.577 41.577 41.711 -0.133 RESID 35 (I): H 7.835 7.835 7.439 0.396 RESID 36 (S): N 114.908 114.908 115.720 -0.812 RESID 36 (S): HA 4.232 4.232 5.018 -0.786 RESID 36 (S): C 174.735 174.735 172.910 1.825 RESID 36 (S): CA 56.121 56.121 57.214 -1.093 RESID 36 (S): CB 66.097 66.097 65.549 0.548 RESID 36 (S): H 8.623 8.623 8.373 0.250 RESID 37 (I): N 117.739 117.739 124.965 -7.226 RESID 37 (I): C 174.340 174.340 174.724 -0.384 RESID 37 (I): CA 59.123 59.123 60.563 -1.440 RESID 37 (I): CB 41.637 41.637 40.480 1.157 RESID 37 (I): H 9.130 9.130 8.825 0.305 RESID 38 (G): N 108.069 108.069 113.917 -5.848 RESID 38 (G): CA 44.112 44.112 44.334 -0.223 RESID 38 (G): H 8.841 8.841 8.161 0.680 RESID 39 (G): N 109.016 109.016 110.869 -1.853 RESID 39 (G): C 173.956 173.956 174.575 -0.619 RESID 39 (G): H 8.187 8.187 8.208 -0.021 RESID 40 (G): N 111.783 111.783 110.634 1.149 RESID 40 (G): C 174.255 174.255 174.820 -0.565 RESID 40 (G): CA 47.098 47.098 46.629 0.469 RESID 40 (G): H 8.275 8.275 8.213 0.062 RESID 41 (A): N 123.128 123.128 121.235 1.893 RESID 41 (A): HA 4.559 4.559 3.854 0.705 RESID 41 (A): CA 51.073 51.073 54.394 -3.321 RESID 41 (A): CB 21.926 21.926 17.219 4.707 RESID 41 (A): H 8.012 8.012 7.295 0.717 RESID 43 (Y): HA 4.549 4.549 4.376 0.173 RESID 43 (Y): CA 57.147 57.147 60.314 -3.167 RESID 43 (Y): CB 37.495 37.495 39.760 -2.264 RESID 44 (C): N 119.332 119.332 113.150 6.182 RESID 44 (C): HA 4.859 4.859 4.923 -0.064 RESID 44 (C): CA 57.406 57.406 57.385 0.021 RESID 44 (C): CB 27.673 27.673 30.306 -2.633 RESID 44 (C): H 7.504 7.504 7.855 -0.351 RESID 45 (P): HA 4.413 4.413 4.620 -0.207 RESID 45 (P): CA 64.885 64.885 63.714 1.171 RESID 45 (P): CB 32.318 32.318 29.317 3.001 RESID 46 (C): N 117.327 117.327 116.043 1.284 RESID 46 (C): C 172.064 172.064 174.285 -2.221 RESID 46 (C): CA 60.066 60.066 57.576 2.490 RESID 46 (C): CB 28.715 28.715 29.638 -0.923 RESID 46 (C): H 7.973 7.973 8.313 -0.340 RESID 47 (L): N 124.270 124.270 118.564 5.706 RESID 47 (L): HA 4.928 4.928 4.103 0.825 RESID 47 (L): C 175.076 175.076 175.738 -0.662 RESID 47 (L): CA 53.278 53.278 57.503 -4.225 RESID 47 (L): CB 44.321 44.321 40.314 4.007 RESID 47 (L): H 8.629 8.629 8.558 0.071 RESID 48 (Y): N 119.326 119.326 111.782 7.544 RESID 48 (Y): HA 5.255 5.255 4.962 0.293 RESID 48 (Y): C 175.766 175.766 173.318 2.448 RESID 48 (Y): CA 56.696 56.696 56.138 0.558 RESID 48 (Y): CB 42.590 42.590 40.273 2.317 RESID 48 (Y): H 8.761 8.761 7.341 1.420 RESID 49 (I): N 120.259 120.259 121.533 -1.274 RESID 49 (I): HA 4.215 4.215 4.613 -0.398 RESID 49 (I): C 177.429 177.429 176.161 1.268 RESID 49 (I): CA 62.456 62.456 59.714 2.742 RESID 49 (I): CB 37.352 37.352 40.440 -3.088 RESID 49 (I): H 8.959 8.959 8.640 0.319 RESID 50 (V): HA 3.937 3.937 4.474 -0.537 RESID 50 (V): C 174.408 174.408 175.564 -1.156 RESID 50 (V): CA 62.259 62.259 62.283 -0.024 RESID 50 (V): CB 31.584 31.584 32.339 -0.755 RESID 51 (Q): N 116.821 116.821 118.550 -1.729 RESID 51 (Q): HA 4.103 4.103 4.500 -0.397 RESID 51 (Q): C 172.856 172.856 172.928 -0.072 RESID 51 (Q): CA 55.127 55.127 55.632 -0.505 RESID 51 (Q): CB 32.376 32.376 32.632 -0.256 RESID 51 (Q): H 6.967 6.967 7.552 -0.585 RESID 52 (V): N 123.482 123.482 120.828 2.654 RESID 52 (V): HA 4.277 4.277 4.983 -0.706 RESID 52 (V): C 176.198 176.198 174.067 2.131 RESID 52 (V): CA 61.574 61.574 59.754 1.820 RESID 52 (V): CB 32.875 32.875 35.839 -2.964 RESID 52 (V): H 8.447 8.447 8.193 0.254 RESID 53 (F): N 128.296 128.296 122.969 5.327 RESID 53 (F): HA 4.400 4.400 4.810 -0.410 RESID 53 (F): C 175.299 175.299 176.102 -0.803 RESID 53 (F): CA 58.494 58.494 57.016 1.478 RESID 53 (F): CB 39.561 39.561 40.831 -1.270 RESID 53 (F): H 8.707 8.707 8.588 0.119 RESID 54 (D): N 122.696 122.696 123.426 -0.730 RESID 54 (D): HA 4.272 4.272 4.331 -0.059 RESID 54 (D): C 176.837 176.837 176.330 0.507 RESID 54 (D): CA 55.291 55.291 56.836 -1.545 RESID 54 (D): CB 41.093 41.093 41.038 0.055 RESID 54 (D): H 8.901 8.901 9.023 -0.122 RESID 55 (N): N 113.923 113.923 113.035 0.888 RESID 55 (N): HA 4.258 4.258 4.805 -0.547 RESID 55 (N): C 173.714 173.714 175.185 -1.471 RESID 55 (N): CA 54.958 54.958 52.945 2.013 RESID 55 (N): CB 37.150 37.150 39.215 -2.065 RESID 55 (N): H 9.319 9.319 8.060 1.259 RESID 56 (T): N 108.020 108.020 114.050 -6.030 RESID 56 (T): HA 5.377 5.377 4.830 0.547 RESID 56 (T): CA 59.712 59.712 59.595 0.117 RESID 56 (T): CB 69.529 69.529 70.544 -1.015 RESID 56 (T): H 7.149 7.149 7.864 -0.715 RESID 57 (P): HA 4.304 4.304 4.091 0.213 RESID 57 (P): C 180.141 180.141 178.298 1.843 RESID 57 (P): CA 66.090 66.090 65.669 0.421 RESID 57 (P): CB 33.194 33.194 31.441 1.754 RESID 58 (A): N 116.854 116.854 120.325 -3.471 RESID 58 (A): HA 4.035 4.035 4.003 0.032 RESID 58 (A): C 180.647 180.647 179.488 1.159 RESID 58 (A): CA 55.195 55.195 55.282 -0.087 RESID 58 (A): CB 18.880 18.880 18.140 0.740 RESID 58 (A): H 8.938 8.938 7.929 1.009 RESID 59 (A): N 123.250 123.250 120.963 2.287 RESID 59 (A): HA 4.030 4.030 4.159 -0.129 RESID 59 (A): C 179.852 179.852 179.706 0.146 RESID 59 (A): CA 54.939 54.939 54.609 0.330 RESID 59 (A): CB 19.688 19.688 18.451 1.237 RESID 59 (A): H 7.658 7.658 7.447 0.211 RESID 60 (L): N 118.654 118.654 119.641 -0.987 RESID 60 (L): HA 4.026 4.026 4.132 -0.106 RESID 60 (L): C 179.238 179.238 178.630 0.608 RESID 60 (L): CA 57.261 57.261 58.125 -0.864 RESID 60 (L): CB 41.445 41.445 40.837 0.608 RESID 60 (L): H 8.636 8.636 8.465 0.171 RESID 61 (D): N 117.382 117.382 116.968 0.414 RESID 61 (D): HA 4.421 4.421 4.642 -0.221 RESID 61 (D): C 177.668 177.668 177.973 -0.305 RESID 61 (D): CA 57.087 57.087 55.002 2.085 RESID 61 (D): CB 44.478 44.478 41.823 2.655 RESID 61 (D): H 7.665 7.665 7.874 -0.209 RESID 62 (G): N 103.228 103.228 108.386 -5.158 RESID 62 (G): C 174.776 174.776 175.366 -0.590 RESID 62 (G): CA 46.533 46.533 45.978 0.555 RESID 62 (G): H 7.216 7.216 8.526 -1.310 RESID 63 (T): N 117.230 117.230 110.827 6.403 RESID 63 (T): HA 3.907 3.907 3.846 0.061 RESID 63 (T): C 175.961 175.961 175.079 0.882 RESID 63 (T): CA 66.478 66.478 63.436 3.042 RESID 63 (T): CB 68.268 68.268 66.538 1.730 RESID 63 (T): H 8.319 8.319 8.048 0.271 RESID 64 (V): N 113.826 113.826 117.312 -3.486 RESID 64 (V): HA 3.950 3.950 4.221 -0.271 RESID 64 (V): C 173.883 173.883 175.033 -1.150 RESID 64 (V): CA 60.708 60.708 60.953 -0.245 RESID 64 (V): CB 33.079 33.079 29.742 3.337 RESID 64 (V): H 8.147 8.147 7.502 0.645 RESID 65 (A): N 123.521 123.521 125.238 -1.717 RESID 65 (A): HA 4.414 4.414 4.366 0.048 RESID 65 (A): C 175.247 175.247 176.885 -1.638 RESID 65 (A): CA 50.440 50.440 50.704 -0.264 RESID 65 (A): CB 23.266 23.266 20.274 2.992 RESID 65 (A): H 8.633 8.633 7.576 1.057 RESID 66 (A): N 120.818 120.818 122.481 -1.663 RESID 66 (A): HA 3.720 3.720 4.185 -0.465 RESID 66 (A): C 178.411 178.411 178.249 0.162 RESID 66 (A): CA 53.016 53.016 53.352 -0.336 RESID 66 (A): CB 17.840 17.840 17.247 0.593 RESID 66 (A): H 8.451 8.451 8.300 0.151 RESID 67 (G): N 112.260 112.260 112.949 -0.689 RESID 67 (G): C 173.296 173.296 173.930 -0.634 RESID 67 (G): CA 45.025 45.025 44.772 0.253 RESID 67 (G): H 9.600 9.600 8.363 1.237 RESID 68 (D): N 121.293 121.293 122.287 -0.994 RESID 68 (D): HA 4.861 4.861 4.770 0.091 RESID 68 (D): C 174.937 174.937 174.552 0.385 RESID 68 (D): CA 55.641 55.641 54.052 1.589 RESID 68 (D): CB 40.696 40.696 43.331 -2.635 RESID 68 (D): H 8.043 8.043 8.031 0.012 RESID 69 (E): N 122.814 122.814 120.065 2.749 RESID 69 (E): C 177.202 177.202 175.770 1.432 RESID 69 (E): CA 54.472 54.472 54.873 -0.402 RESID 69 (E): CB 32.800 32.800 31.552 1.248 RESID 69 (E): H 8.455 8.455 8.149 0.306 RESID 70 (I): N 125.862 125.862 124.946 0.916 RESID 70 (I): HA 4.526 4.526 4.604 -0.078 RESID 70 (I): C 175.035 175.035 175.175 -0.140 RESID 70 (I): CA 60.918 60.918 59.920 0.998 RESID 70 (I): CB 39.236 39.236 38.508 0.728 RESID 70 (I): H 8.619 8.619 8.352 0.267 RESID 71 (T): N 115.507 115.507 121.223 -5.716 RESID 71 (T): HA 4.513 4.513 4.728 -0.215 RESID 71 (T): C 176.425 176.425 173.753 2.672 RESID 71 (T): CA 61.158 61.158 60.842 0.316 RESID 71 (T): CB 69.604 69.604 69.921 -0.317 RESID 71 (T): H 9.242 9.242 9.263 -0.021 RESID 72 (G): N 111.789 111.789 108.573 3.216 RESID 72 (G): C 170.981 170.981 171.434 -0.453 RESID 72 (G): CA 46.554 46.554 45.181 1.373 RESID 72 (G): H 7.883 7.883 7.978 -0.095 RESID 73 (V): N 119.277 119.277 115.564 3.713 RESID 73 (V): C 175.951 175.951 176.392 -0.441 RESID 73 (V): CA 60.982 60.982 58.602 2.380 RESID 73 (V): CB 36.197 36.197 35.252 0.945 RESID 73 (V): H 8.424 8.424 8.785 -0.361 RESID 74 (N): N 127.731 127.731 122.386 5.345 RESID 74 (N): HA 4.520 4.520 4.291 0.229 RESID 74 (N): C 174.878 174.878 175.467 -0.589 RESID 74 (N): CA 54.418 54.418 54.678 -0.260 RESID 74 (N): CB 36.655 36.655 38.467 -1.812 RESID 74 (N): H 10.384 10.384 9.260 1.124 RESID 75 (G): N 104.633 104.633 104.838 -0.205 RESID 75 (G): C 173.610 173.610 173.191 0.419 RESID 75 (G): CA 45.261 45.261 44.997 0.264 RESID 75 (G): H 8.926 8.926 8.258 0.668 RESID 76 (R): N 120.451 120.451 120.443 0.008 RESID 76 (R): HA 4.501 4.501 4.648 -0.147 RESID 76 (R): C 175.085 175.085 175.327 -0.242 RESID 76 (R): CA 54.252 54.252 53.931 0.321 RESID 76 (R): CB 31.482 31.482 32.411 -0.929 RESID 76 (R): H 7.753 7.753 8.091 -0.338 RESID 77 (S): N 116.586 116.586 118.139 -1.553 RESID 77 (S): HA 4.483 4.483 4.489 -0.006 RESID 77 (S): C 176.953 176.953 176.555 0.398 RESID 77 (S): CA 58.292 58.292 59.711 -1.419 RESID 77 (S): CB 63.643 63.643 63.491 0.152 RESID 77 (S): H 8.555 8.555 8.788 -0.233 RESID 78 (I): N 116.618 116.618 120.086 -3.468 RESID 78 (I): HA 4.420 4.420 4.122 0.298 RESID 78 (I): C 175.072 175.072 177.046 -1.974 RESID 78 (I): CA 59.122 59.122 61.695 -2.573 RESID 78 (I): CB 36.758 36.758 36.881 -0.123 RESID 78 (I): H 7.599 7.599 8.585 -0.986 RESID 79 (K): N 123.287 123.287 121.976 1.311 RESID 79 (K): HA 4.049 4.049 3.950 0.099 RESID 79 (K): C 178.333 178.333 178.137 0.196 RESID 79 (K): CA 58.321 58.321 58.447 -0.126 RESID 79 (K): CB 31.635 31.635 31.759 -0.124 RESID 79 (K): H 7.898 7.898 8.328 -0.430 RESID 80 (G): N 114.933 114.933 106.904 8.029 RESID 80 (G): C 174.385 174.385 174.844 -0.459 RESID 80 (G): CA 45.518 45.518 46.357 -0.839 RESID 80 (G): H 8.999 8.999 7.701 1.298 RESID 81 (K): N 119.403 119.403 117.413 1.990 RESID 81 (K): HA 4.043 4.043 4.549 -0.506 RESID 81 (K): C 177.064 177.064 174.963 2.101 RESID 81 (K): CA 54.722 54.722 55.401 -0.679 RESID 81 (K): CB 33.560 33.560 33.147 0.414 RESID 81 (K): H 7.845 7.845 8.067 -0.222 RESID 82 (T): N 112.066 112.066 113.975 -1.909 RESID 82 (T): HA 4.666 4.666 4.527 0.139 RESID 82 (T): C 175.955 175.955 174.445 1.510 RESID 82 (T): CA 60.438 60.438 60.538 -0.100 RESID 82 (T): CB 71.629 71.629 70.788 0.841 RESID 82 (T): H 9.153 9.153 7.714 1.439 RESID 83 (K): N 118.730 118.730 123.687 -4.957 RESID 83 (K): HA 3.870 3.870 3.926 -0.056 RESID 83 (K): C 177.464 177.464 178.284 -0.820 RESID 83 (K): CA 60.357 60.357 59.916 0.441 RESID 83 (K): CB 31.350 31.350 31.892 -0.542 RESID 83 (K): H 8.969 8.969 8.786 0.183 RESID 84 (V): N 117.444 117.444 119.043 -1.599 RESID 84 (V): HA 3.633 3.633 3.669 -0.036 RESID 84 (V): C 178.315 178.315 177.490 0.825 RESID 84 (V): CA 66.079 66.079 65.742 0.337 RESID 84 (V): CB 32.091 32.091 31.610 0.481 RESID 84 (V): H 7.631 7.631 8.252 -0.621 RESID 85 (E): N 120.890 120.890 119.057 1.833 RESID 85 (E): HA 3.964 3.964 4.117 -0.153 RESID 85 (E): C 179.971 179.971 178.884 1.087 RESID 85 (E): CA 59.316 59.316 59.194 0.122 RESID 85 (E): CB 30.355 30.355 29.585 0.770 RESID 85 (E): H 7.617 7.617 7.664 -0.047 RESID 86 (V): N 121.246 121.246 118.293 2.953 RESID 86 (V): HA 3.630 3.630 3.846 -0.216 RESID 86 (V): C 177.217 177.217 177.624 -0.407 RESID 86 (V): CA 66.678 66.678 65.356 1.323 RESID 86 (V): CB 31.307 31.307 30.290 1.017 RESID 86 (V): H 8.368 8.368 8.116 0.252 RESID 87 (A): N 122.148 122.148 123.251 -1.103 RESID 87 (A): HA 3.947 3.947 3.915 0.032 RESID 87 (A): C 179.545 179.545 179.245 0.300 RESID 87 (A): CA 55.851 55.851 55.559 0.292 RESID 87 (A): CB 18.491 18.491 17.951 0.540 RESID 87 (A): H 8.577 8.577 8.503 0.074 RESID 88 (K): N 117.733 117.733 118.984 -1.251 RESID 88 (K): HA 4.051 4.051 3.997 0.054 RESID 88 (K): CA 59.393 59.393 59.339 0.054 RESID 88 (K): CB 32.058 32.058 32.277 -0.219 RESID 88 (K): H 7.854 7.854 7.388 0.466 RESID 89 (M): N 117.676 117.676 119.174 -1.498 RESID 89 (M): HA 4.048 4.048 4.019 0.029 RESID 89 (M): C 178.791 178.791 178.783 0.008 RESID 89 (M): CA 59.128 59.128 59.361 -0.234 RESID 89 (M): CB 33.801 33.801 32.498 1.303 RESID 89 (M): H 7.759 7.759 7.893 -0.134 RESID 90 (I): N 117.305 117.305 119.309 -2.004 RESID 90 (I): HA 3.590 3.590 3.672 -0.082 RESID 90 (I): C 178.658 178.658 178.132 0.526 RESID 90 (I): CA 65.482 65.482 64.964 0.518 RESID 90 (I): CB 38.845 38.845 36.784 2.061 RESID 90 (I): H 7.972 7.972 8.620 -0.648 RESID 91 (Q): N 120.935 120.935 118.743 2.192 RESID 91 (Q): HA 3.998 3.998 4.228 -0.230 RESID 91 (Q): C 178.274 178.274 178.390 -0.116 RESID 91 (Q): CA 59.151 59.151 57.935 1.216 RESID 91 (Q): CB 28.934 28.934 28.722 0.212 RESID 91 (Q): H 8.826 8.826 8.079 0.747 RESID 92 (E): N 115.213 115.213 121.568 -6.355 RESID 92 (E): HA 4.061 4.061 4.069 -0.008 RESID 92 (E): C 176.824 176.824 178.601 -1.777 RESID 92 (E): CA 58.006 58.006 59.209 -1.204 RESID 92 (E): CB 29.890 29.890 29.497 0.393 RESID 92 (E): H 8.020 8.020 8.344 -0.324 RESID 93 (V): N 119.047 119.047 115.262 3.785 RESID 93 (V): HA 3.930 3.930 3.818 0.112 RESID 93 (V): C 176.016 176.016 175.649 0.367 RESID 93 (V): CA 63.153 63.153 63.661 -0.508 RESID 93 (V): CB 32.154 32.154 32.083 0.071 RESID 93 (V): H 7.073 7.073 7.535 -0.462 RESID 94 (K): N 128.366 128.366 117.848 10.518 RESID 94 (K): C 177.460 177.460 177.268 0.192 RESID 94 (K): CA 55.753 55.753 57.116 -1.363 RESID 94 (K): CB 32.332 32.332 32.282 0.049 RESID 94 (K): H 8.762 8.762 7.317 1.445 RESID 95 (G): N 112.528 112.528 112.506 0.022 RESID 95 (G): C 173.468 173.468 173.214 0.254 RESID 95 (G): CA 46.243 46.243 45.623 0.620 RESID 95 (G): H 8.673 8.673 8.782 -0.109 RESID 96 (E): N 121.485 121.485 121.840 -0.355 RESID 96 (E): HA 4.749 4.749 5.070 -0.321 RESID 96 (E): C 174.583 174.583 174.852 -0.269 RESID 96 (E): CA 55.821 55.821 54.422 1.399 RESID 96 (E): CB 31.410 31.410 33.584 -2.174 RESID 96 (E): H 8.297 8.297 7.856 0.441 RESID 97 (V): N 120.501 120.501 114.088 6.413 RESID 97 (V): HA 4.665 4.665 4.570 0.095 RESID 97 (V): C 173.047 173.047 174.008 -0.961 RESID 97 (V): CA 60.114 60.114 60.179 -0.065 RESID 97 (V): CB 35.184 35.184 35.491 -0.307 RESID 97 (V): H 9.096 9.096 8.463 0.633 RESID 98 (T): N 125.019 125.019 118.695 6.324 RESID 98 (T): HA 4.076 4.076 4.899 -0.823 RESID 98 (T): C 173.807 173.807 174.189 -0.382 RESID 98 (T): CA 61.735 61.735 61.771 -0.036 RESID 98 (T): CB 69.531 69.531 69.693 -0.162 RESID 98 (T): H 9.352 9.352 8.260 1.092 RESID 99 (I): N 128.383 128.383 123.527 4.856 RESID 99 (I): HA 4.661 4.661 4.623 0.038 RESID 99 (I): C 174.614 174.614 174.907 -0.293 RESID 99 (I): CA 58.258 58.258 59.964 -1.706 RESID 99 (I): CB 38.528 38.528 38.729 -0.201 RESID 99 (I): H 9.329 9.329 8.050 1.279 RESID 100 (H): N 128.279 128.279 123.811 4.468 RESID 100 (H): HA 4.948 4.948 5.317 -0.369 RESID 100 (H): C 174.787 174.787 173.865 0.922 RESID 100 (H): CA 54.620 54.620 55.732 -1.112 RESID 100 (H): H 8.647 8.647 8.388 0.259 RESID 101 (Y): N 121.320 121.320 124.457 -3.137 RESID 101 (Y): HA 5.947 5.947 4.709 1.238 RESID 101 (Y): C 173.769 173.769 173.252 0.517 RESID 101 (Y): CA 55.669 55.669 58.431 -2.762 RESID 101 (Y): CB 42.195 42.195 41.030 1.165 RESID 101 (Y): H 8.414 8.414 9.537 -1.123 RESID 102 (N): N 116.679 116.679 116.009 0.670 RESID 102 (N): HA 5.335 5.335 4.856 0.479 RESID 102 (N): C 175.406 175.406 173.040 2.366 RESID 102 (N): CA 51.961 51.961 53.038 -1.077 RESID 102 (N): CB 41.800 41.800 40.815 0.985 RESID 102 (N): H 9.282 9.282 7.825 1.457 RESID 103 (K): N 124.129 124.129 120.153 3.976 RESID 103 (K): C 176.678 176.678 174.813 1.865 RESID 103 (K): CA 55.006 55.006 55.508 -0.502 RESID 103 (K): H 8.949 8.949 8.445 0.504 RESID 104 (L): N 127.043 127.043 113.130 13.913 RESID 104 (L): HA 4.425 4.425 4.618 -0.193 RESID 104 (L): CA 55.060 55.060 53.429 1.631 RESID 104 (L): CB 42.559 42.559 44.319 -1.760 RESID 104 (L): H 9.150 9.150 6.926 2.224 RESID 105 (Q): HA 4.315 4.315 4.493 -0.178 RESID 105 (Q): C 175.070 175.070 175.291 -0.221 RESID 105 (Q): CA 55.490 55.490 55.140 0.350 RESID 105 (Q): CB 28.909 28.909 29.466 -0.557 RESID 106 (A): N 125.133 125.133 122.108 3.025 RESID 106 (A): HA 4.366 4.366 4.091 0.275 RESID 106 (A): C 176.392 176.392 175.614 0.778 RESID 106 (A): CA 51.723 51.723 52.565 -0.842 RESID 106 (A): CB 20.185 20.185 18.611 1.574 RESID 106 (A): H 8.226 8.226 7.803 0.423 RESID 107 (D): N 122.013 122.013 118.438 3.575 RESID 107 (D): HA 4.413 4.413 5.145 -0.732 RESID 107 (D): C 175.019 175.019 175.361 -0.342 RESID 107 (D): CA 55.642 55.642 52.210 3.432 RESID 107 (D): CB 41.266 41.266 42.340 -1.074 RESID 107 (D): H 8.429 8.429 8.398 0.031 RESID 108 (P): HA 4.207 4.207 4.023 0.184 RESID 108 (P): C 178.840 178.840 178.257 0.583 RESID 108 (P): CA 65.396 65.396 66.509 -1.113 RESID 108 (P): CB 32.181 32.181 31.819 0.362 RESID 109 (K): N 117.942 117.942 116.196 1.746 RESID 109 (K): HA 4.143 4.143 4.021 0.122 RESID 109 (K): C 178.099 178.099 178.739 -0.640 RESID 109 (K): CA 58.167 58.167 59.575 -1.407 RESID 109 (K): CB 31.649 31.649 31.592 0.057 RESID 109 (K): H 8.335 8.335 8.642 -0.307 RESID 110 (Q): N 119.159 119.159 118.400 0.759 RESID 110 (Q): HA 4.130 4.130 4.255 -0.125 RESID 110 (Q): C 178.298 178.298 177.911 0.387 RESID 110 (Q): CA 57.660 57.660 57.790 -0.130 RESID 110 (Q): CB 28.720 28.720 28.789 -0.069 RESID 110 (Q): H 7.985 7.985 7.984 0.001 RESID 111 (L): N 120.490 120.490 122.580 -2.090 RESID 111 (L): HA 3.877 3.877 4.460 -0.583 RESID 111 (L): C 177.729 177.729 177.706 0.023 RESID 111 (L): CA 57.049 57.049 56.965 0.084 RESID 111 (L): CB 41.466 41.466 42.756 -1.290 RESID 111 (L): H 7.994 7.994 8.226 -0.233 RESID 112 (E): N 118.251 118.251 119.231 -0.980 RESID 112 (E): HA 3.972 3.972 4.048 -0.076 RESID 112 (E): C 178.402 178.402 178.992 -0.590 RESID 112 (E): CA 59.056 59.056 59.008 0.048 RESID 112 (E): CB 29.732 29.732 28.996 0.736 RESID 112 (E): H 7.760 7.760 8.406 -0.646 RESID 113 (V): N 117.229 117.229 120.650 -3.421 RESID 113 (V): HA 3.762 3.762 3.844 -0.082 RESID 113 (V): C 178.107 178.107 176.906 1.201 RESID 113 (V): CA 64.791 64.791 65.477 -0.686 RESID 113 (V): CB 32.149 32.149 31.621 0.528 RESID 113 (V): H 7.437 7.437 7.773 -0.336 RESID 114 (L): N 122.124 122.124 118.209 3.915 RESID 114 (L): HA 4.033 4.033 4.195 -0.162 RESID 114 (L): C 178.506 178.506 178.603 -0.097 RESID 114 (L): CA 57.243 57.243 56.218 1.025 RESID 114 (L): CB 42.028 42.028 41.266 0.762 RESID 114 (L): H 7.765 7.765 7.513 0.252 RESID 115 (F): N 115.346 115.346 118.878 -3.532 RESID 115 (F): HA 4.224 4.224 4.095 0.129 RESID 115 (F): C 175.621 175.621 177.050 -1.429 RESID 115 (F): CA 57.537 57.537 60.773 -3.236 RESID 115 (F): CB 38.057 38.057 40.054 -1.997 RESID 115 (F): H 7.805 7.805 7.804 0.001 RESID 116 (Q): N 119.021 119.021 117.704 1.317 RESID 116 (Q): HA 4.407 4.407 3.886 0.521 RESID 116 (Q): C 176.402 176.402 176.078 0.324 RESID 116 (Q): CA 55.521 55.521 58.016 -2.494 RESID 116 (Q): CB 29.170 29.170 27.259 1.911 RESID 116 (Q): H 7.974 7.974 8.459 -0.485 RESID 117 (G): N 108.868 108.868 105.545 3.323 RESID 117 (G): CA 45.124 45.124 45.499 -0.375 RESID 117 (G): H 8.195 8.195 8.118 0.077 RESID 118 (P): HA 4.490 4.490 3.875 0.615 RESID 118 (P): C 176.001 176.001 174.917 1.084 RESID 118 (P): CA 63.523 63.523 63.170 0.353 RESID 118 (P): CB 32.078 32.078 31.076 1.002 RESID 119 (Q): N 126.950 126.950 121.222 5.728 RESID 119 (Q): C 181.211 181.211 175.202 6.009 RESID 119 (Q): CA 57.416 57.416 56.459 0.957 RESID 119 (Q): H 8.079 8.079 8.066 0.013 RESID 123 (R): C 174.608 174.608 174.995 -0.387 RESID 123 (R): CA 55.099 55.099 54.906 0.193 RESID 124 (H): N 122.212 122.212 118.222 3.990 RESID 124 (H): HA 4.718 4.718 4.037 0.681 RESID 124 (H): C 176.040 176.040 174.407 1.633 RESID 124 (H): CA 54.213 54.213 55.456 -1.243 RESID 124 (H): CB 31.164 31.164 29.997 1.167 RESID 124 (H): H 7.640 7.640 8.647 -1.007 RESID 125 (W): C 176.168 176.168 176.110 0.058 RESID 126 (L): N 121.893 121.893 124.175 -2.282 RESID 126 (L): HA 4.869 4.869 4.693 0.176 RESID 126 (L): CA 54.151 54.151 53.318 0.833 RESID 126 (L): CB 45.144 45.144 43.626 1.518 RESID 126 (L): H 8.606 8.606 8.198 0.408 RESID 127 (K): N 125.850 125.850 119.941 5.909 RESID 127 (K): HA 4.203 4.203 4.920 -0.717 RESID 127 (K): C 175.564 175.564 174.368 1.196 RESID 127 (K): CA 57.252 57.252 55.366 1.886 RESID 127 (K): CB 33.406 33.406 34.445 -1.039 RESID 127 (K): H 8.647 8.647 8.091 0.556 N HA C CA CB H RESID 16 (G): -4.982 ----- -1.194 0.622 ----- 0.059 RESID 17 (I): 1.687 -0.005 0.350 -0.080 1.098 0.269 RESID 18 (P): ----- ----- 0.087 0.215 0.463 ----- RESID 19 (V): 5.190 0.585 -0.111 -1.797 2.991 0.548 RESID 20 (P): ----- 1.017 0.944 -0.777 1.087 ----- RESID 21 (G): -3.779 ----- -0.617 -0.113 ----- -0.007 RESID 22 (K): -5.088 -0.547 -0.023 -0.298 1.188 0.035 RESID 23 (V): 3.795 0.120 -2.324 -0.156 -0.268 0.709 RESID 24 (T): 6.166 0.161 -0.326 1.250 1.067 0.578 RESID 25 (L): 0.638 -0.008 -0.565 -0.311 1.646 1.316 RESID 26 (Q): 3.912 -0.131 -1.020 0.082 -2.310 0.192 RESID 27 (K): -3.665 -0.185 0.426 -0.599 1.796 -0.359 RESID 28 (D): -0.089 -0.069 0.753 -0.901 -0.018 0.295 RESID 29 (A): -0.987 0.042 0.330 -0.117 -0.384 -0.009 RESID 30 (Q): 0.732 0.118 -0.435 0.489 -0.303 -0.053 RESID 31 (N): -1.099 -0.069 0.559 -0.109 0.133 0.726 RESID 32 (L): 6.621 -0.037 1.768 0.981 1.195 -0.221 RESID 33 (I): 0.262 0.275 -0.532 1.040 -0.367 3.077 RESID 34 (G): 4.163 ----- 0.676 0.621 ----- 1.338 RESID 35 (I): -1.887 0.008 0.955 0.682 -0.133 0.396 RESID 36 (S): -0.812 -0.786 1.825 -1.093 0.548 0.250 RESID 37 (I): -7.226 ----- -0.384 -1.440 1.157 0.305 RESID 38 (G): -5.848 ----- ----- -0.223 ----- 0.680 RESID 39 (G): -1.853 ----- -0.619 ----- ----- -0.021 RESID 40 (G): 1.149 ----- -0.565 0.469 ----- 0.062 RESID 41 (A): 1.893 0.705 ----- -3.321 4.707 0.717 RESID 43 (Y): ----- 0.173 ----- -3.167 -2.264 ----- RESID 44 (C): 6.182 -0.064 ----- 0.021 -2.633 -0.351 RESID 45 (P): ----- -0.207 ----- 1.171 3.001 ----- RESID 46 (C): 1.284 ----- -2.221 2.490 -0.923 -0.340 RESID 47 (L): 5.706 0.825 -0.662 -4.225 4.007 0.071 RESID 48 (Y): 7.544 0.293 2.448 0.558 2.317 1.420 RESID 49 (I): -1.274 -0.398 1.268 2.742 -3.088 0.319 RESID 50 (V): ----- -0.537 -1.156 -0.024 -0.755 ----- RESID 51 (Q): -1.729 -0.397 -0.072 -0.505 -0.256 -0.585 RESID 52 (V): 2.654 -0.706 2.131 1.820 -2.964 0.254 RESID 53 (F): 5.327 -0.410 -0.803 1.478 -1.270 0.119 RESID 54 (D): -0.730 -0.059 0.507 -1.545 0.055 -0.122 RESID 55 (N): 0.888 -0.547 -1.471 2.013 -2.065 1.259 RESID 56 (T): -6.030 0.547 ----- 0.117 -1.015 -0.715 RESID 57 (P): ----- 0.213 1.843 0.421 1.754 ----- RESID 58 (A): -3.471 0.032 1.159 -0.087 0.740 1.009 RESID 59 (A): 2.287 -0.129 0.146 0.330 1.237 0.211 RESID 60 (L): -0.987 -0.106 0.608 -0.864 0.608 0.171 RESID 61 (D): 0.414 -0.221 -0.305 2.085 2.655 -0.209 RESID 62 (G): -5.158 ----- -0.590 0.555 ----- -1.310 RESID 63 (T): 6.403 0.061 0.882 3.042 1.730 0.271 RESID 64 (V): -3.486 -0.271 -1.150 -0.245 3.337 0.645 RESID 65 (A): -1.717 0.048 -1.638 -0.264 2.992 1.057 RESID 66 (A): -1.663 -0.465 0.162 -0.336 0.593 0.151 RESID 67 (G): -0.689 ----- -0.634 0.253 ----- 1.237 RESID 68 (D): -0.994 0.091 0.385 1.589 -2.635 0.012 RESID 69 (E): 2.749 ----- 1.432 -0.402 1.248 0.306 RESID 70 (I): 0.916 -0.078 -0.140 0.998 0.728 0.267 RESID 71 (T): -5.716 -0.215 2.672 0.316 -0.317 -0.021 RESID 72 (G): 3.216 ----- -0.453 1.373 ----- -0.095 RESID 73 (V): 3.713 ----- -0.441 2.380 0.945 -0.361 RESID 74 (N): 5.345 0.229 -0.589 -0.260 -1.812 1.124 RESID 75 (G): -0.205 ----- 0.419 0.264 ----- 0.668 RESID 76 (R): 0.008 -0.147 -0.242 0.321 -0.929 -0.338 RESID 77 (S): -1.553 -0.006 0.398 -1.419 0.152 -0.233 RESID 78 (I): -3.468 0.298 -1.974 -2.573 -0.123 -0.986 RESID 79 (K): 1.311 0.099 0.196 -0.126 -0.124 -0.430 RESID 80 (G): 8.029 ----- -0.459 -0.839 ----- 1.298 RESID 81 (K): 1.990 -0.506 2.101 -0.679 0.414 -0.222 RESID 82 (T): -1.909 0.139 1.510 -0.100 0.841 1.439 RESID 83 (K): -4.957 -0.056 -0.820 0.441 -0.542 0.183 RESID 84 (V): -1.599 -0.036 0.825 0.337 0.481 -0.621 RESID 85 (E): 1.833 -0.153 1.087 0.122 0.770 -0.047 RESID 86 (V): 2.953 -0.216 -0.407 1.323 1.017 0.252 RESID 87 (A): -1.103 0.032 0.300 0.292 0.540 0.074 RESID 88 (K): -1.251 0.054 ----- 0.054 -0.219 0.466 RESID 89 (M): -1.498 0.029 0.008 -0.234 1.303 -0.134 RESID 90 (I): -2.004 -0.082 0.526 0.518 2.061 -0.648 RESID 91 (Q): 2.192 -0.230 -0.116 1.216 0.212 0.747 RESID 92 (E): -6.355 -0.008 -1.777 -1.204 0.393 -0.324 RESID 93 (V): 3.785 0.112 0.367 -0.508 0.071 -0.462 RESID 94 (K): 10.518 ----- 0.192 -1.363 0.049 1.445 RESID 95 (G): 0.022 ----- 0.254 0.620 ----- -0.109 RESID 96 (E): -0.355 -0.321 -0.269 1.399 -2.174 0.441 RESID 97 (V): 6.413 0.095 -0.961 -0.065 -0.307 0.633 RESID 98 (T): 6.324 -0.823 -0.382 -0.036 -0.162 1.092 RESID 99 (I): 4.856 0.038 -0.293 -1.706 -0.201 1.279 RESID 100 (H): 4.468 -0.369 0.922 -1.112 ----- 0.259 RESID 101 (Y): -3.137 1.238 0.517 -2.762 1.165 -1.123 RESID 102 (N): 0.670 0.479 2.366 -1.077 0.985 1.457 RESID 103 (K): 3.976 ----- 1.865 -0.502 ----- 0.504 RESID 104 (L): 13.913 -0.193 ----- 1.631 -1.760 2.224 RESID 105 (Q): ----- -0.178 -0.221 0.350 -0.557 ----- RESID 106 (A): 3.025 0.275 0.778 -0.842 1.574 0.423 RESID 107 (D): 3.575 -0.732 -0.342 3.432 -1.074 0.031 RESID 108 (P): ----- 0.184 0.583 -1.113 0.362 ----- RESID 109 (K): 1.746 0.122 -0.640 -1.407 0.057 -0.307 RESID 110 (Q): 0.759 -0.125 0.387 -0.130 -0.069 0.001 RESID 111 (L): -2.090 -0.583 0.023 0.084 -1.290 -0.233 RESID 112 (E): -0.980 -0.076 -0.590 0.048 0.736 -0.646 RESID 113 (V): -3.421 -0.082 1.201 -0.686 0.528 -0.336 RESID 114 (L): 3.915 -0.162 -0.097 1.025 0.762 0.252 RESID 115 (F): -3.532 0.129 -1.429 -3.236 -1.997 0.001 RESID 116 (Q): 1.317 0.521 0.324 -2.494 1.911 -0.485 RESID 117 (G): 3.323 ----- ----- -0.375 ----- 0.077 RESID 118 (P): ----- 0.615 1.084 0.353 1.002 ----- RESID 119 (Q): 5.728 ----- 6.009 0.957 ----- 0.013 RESID 123 (R): ----- ----- -0.387 0.193 ----- ----- RESID 124 (H): 3.990 0.681 1.633 -1.243 1.167 -1.007 RESID 125 (W): ----- ----- 0.058 ----- ----- ----- RESID 126 (L): -2.282 0.176 ----- 0.833 1.518 0.408 RESID 127 (K): 5.909 -0.717 1.196 1.886 -1.039 0.556 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 97 Average Difference: -0.873 +/- 3.946 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 109 Average Difference: 0.005 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 99 Average Difference: -0.194 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 107 Average Difference: 0.003 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 91 Average Difference: -0.319 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 97 Average Difference: -0.250 +/- 0.701 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 178.021 -0.796 RESID 15 (P): CA 63.508 63.508 63.913 -0.405 RESID 15 (P): CB 32.090 32.090 31.936 0.153 RESID 16 (G): N 108.829 108.829 108.530 0.299 RESID 16 (G): C 173.398 173.398 174.766 -1.368 RESID 16 (G): CA 45.128 45.128 44.740 0.387 RESID 16 (G): H 8.489 8.489 8.577 -0.088 RESID 17 (I): N 121.763 121.763 120.393 1.370 RESID 17 (I): HA 4.554 4.554 4.475 0.079 RESID 17 (I): C 174.332 174.332 174.834 -0.502 RESID 17 (I): CA 58.245 58.245 59.395 -1.150 RESID 17 (I): CB 38.762 38.762 37.769 0.993 RESID 17 (I): H 8.014 8.014 7.405 0.609 RESID 18 (P): C 176.437 176.437 176.432 0.005 RESID 18 (P): CA 62.667 62.667 64.235 -1.568 RESID 18 (P): CB 32.469 32.469 32.027 0.442 RESID 19 (V): N 123.849 123.849 119.212 4.637 RESID 19 (V): HA 4.550 4.550 4.383 0.167 RESID 19 (V): C 174.453 174.453 173.669 0.784 RESID 19 (V): CA 59.846 59.846 58.934 0.912 RESID 19 (V): CB 33.510 33.510 32.418 1.092 RESID 19 (V): H 8.754 8.754 7.856 0.898 RESID 20 (P): HA 5.338 5.338 4.875 0.463 RESID 20 (P): C 177.585 177.585 176.487 1.098 RESID 20 (P): CA 62.406 62.406 62.316 0.090 RESID 20 (P): CB 32.891 32.891 32.190 0.701 RESID 21 (G): N 108.426 108.426 110.161 -1.735 RESID 21 (G): C 171.443 171.443 171.453 -0.010 RESID 21 (G): CA 44.581 44.581 44.867 -0.286 RESID 21 (G): H 8.258 8.258 7.788 0.470 RESID 22 (K): N 117.372 117.372 120.173 -2.801 RESID 22 (K): HA 4.039 4.039 5.441 -1.402 RESID 22 (K): C 174.463 174.463 174.202 0.261 RESID 22 (K): CA 55.263 55.263 54.737 0.526 RESID 22 (K): CB 35.227 35.227 35.015 0.212 RESID 22 (K): H 8.175 8.175 7.926 0.249 RESID 23 (V): N 120.387 120.387 117.575 2.812 RESID 23 (V): HA 4.708 4.708 4.633 0.075 RESID 23 (V): C 171.873 171.873 173.926 -2.053 RESID 23 (V): CA 59.866 59.866 59.779 0.088 RESID 23 (V): CB 35.269 35.269 35.587 -0.318 RESID 23 (V): H 8.862 8.862 8.799 0.063 RESID 24 (T): N 125.797 125.797 118.795 7.002 RESID 24 (T): HA 5.121 5.121 5.055 0.066 RESID 24 (T): C 173.407 173.407 173.583 -0.176 RESID 24 (T): CA 62.115 62.115 60.006 2.109 RESID 24 (T): CB 69.606 69.606 69.391 0.215 RESID 24 (T): H 8.859 8.859 8.320 0.539 RESID 25 (L): N 127.960 127.960 127.211 0.749 RESID 25 (L): HA 4.809 4.809 4.827 -0.018 RESID 25 (L): C 175.029 175.029 175.456 -0.427 RESID 25 (L): CA 52.623 52.623 52.347 0.276 RESID 25 (L): CB 46.242 46.242 45.059 1.183 RESID 25 (L): H 9.258 9.258 8.116 1.142 RESID 26 (Q): N 120.858 120.858 117.756 3.102 RESID 26 (Q): HA 4.482 4.482 4.588 -0.106 RESID 26 (Q): C 174.515 174.515 175.150 -0.635 RESID 26 (Q): CA 54.576 54.576 54.299 0.277 RESID 26 (Q): CB 29.516 29.516 31.823 -2.307 RESID 26 (Q): H 8.530 8.530 8.304 0.226 RESID 27 (K): N 119.583 119.583 122.692 -3.109 RESID 27 (K): HA 4.180 4.180 4.203 -0.023 RESID 27 (K): C 177.468 177.468 176.956 0.512 RESID 27 (K): CA 55.956 55.956 56.745 -0.789 RESID 27 (K): CB 34.099 34.099 32.483 1.616 RESID 27 (K): H 8.099 8.099 8.142 -0.043 RESID 28 (D): N 121.439 121.439 122.297 -0.858 RESID 28 (D): HA 4.590 4.590 4.623 -0.033 RESID 28 (D): C 178.392 178.392 178.170 0.222 RESID 28 (D): CA 52.426 52.426 54.088 -1.662 RESID 28 (D): CB 41.377 41.377 42.492 -1.115 RESID 28 (D): H 8.888 8.888 8.624 0.264 RESID 29 (A): N 119.578 119.578 123.516 -3.938 RESID 29 (A): HA 4.188 4.188 4.147 0.041 RESID 29 (A): C 178.763 178.763 178.477 0.286 RESID 29 (A): CA 54.434 54.434 54.397 0.037 RESID 29 (A): CB 18.293 18.293 18.592 -0.299 RESID 29 (A): H 8.392 8.392 8.626 -0.234 RESID 30 (Q): N 117.564 117.564 116.856 0.708 RESID 30 (Q): HA 4.399 4.399 4.325 0.074 RESID 30 (Q): C 175.168 175.168 175.560 -0.392 RESID 30 (Q): CA 55.339 55.339 55.244 0.095 RESID 30 (Q): CB 28.589 28.589 29.345 -0.756 RESID 30 (Q): H 8.353 8.353 7.805 0.548 RESID 31 (N): N 115.365 115.365 115.852 -0.487 RESID 31 (N): HA 4.315 4.315 4.426 -0.111 RESID 31 (N): C 174.043 174.043 172.951 1.092 RESID 31 (N): CA 54.303 54.303 54.510 -0.206 RESID 31 (N): CB 37.610 37.610 37.894 -0.284 RESID 31 (N): H 8.521 8.521 8.248 0.273 RESID 32 (L): N 118.660 118.660 112.269 6.391 RESID 32 (L): HA 4.900 4.900 4.850 0.050 RESID 32 (L): C 178.117 178.117 176.974 1.143 RESID 32 (L): CA 53.957 53.957 53.465 0.492 RESID 32 (L): CB 44.774 44.774 43.462 1.312 RESID 32 (L): H 8.155 8.155 7.399 0.756 RESID 33 (I): N 116.785 116.785 116.071 0.714 RESID 33 (I): HA 4.674 4.674 4.505 0.169 RESID 33 (I): C 176.185 176.185 176.802 -0.617 RESID 33 (I): CA 62.602 62.602 61.867 0.735 RESID 33 (I): CB 39.016 39.016 38.596 0.420 RESID 33 (I): H 11.488 11.488 7.966 3.522 RESID 34 (G): N 111.234 111.234 106.674 4.560 RESID 34 (G): C 173.993 173.993 173.413 0.580 RESID 34 (G): CA 45.980 45.980 45.068 0.912 RESID 34 (G): H 9.854 9.854 8.399 1.455 RESID 35 (I): N 111.117 111.117 114.695 -3.578 RESID 35 (I): HA 5.535 5.535 5.310 0.225 RESID 35 (I): C 175.033 175.033 174.300 0.733 RESID 35 (I): CA 58.415 58.415 57.887 0.528 RESID 35 (I): CB 41.577 41.577 41.305 0.272 RESID 35 (I): H 7.835 7.835 7.415 0.419 RESID 36 (S): N 114.908 114.908 115.755 -0.847 RESID 36 (S): HA 4.232 4.232 5.106 -0.874 RESID 36 (S): C 174.735 174.735 173.077 1.658 RESID 36 (S): CA 56.121 56.121 57.311 -1.190 RESID 36 (S): CB 66.097 66.097 65.572 0.525 RESID 36 (S): H 8.623 8.623 8.252 0.371 RESID 37 (I): N 117.739 117.739 124.720 -6.981 RESID 37 (I): C 174.340 174.340 175.469 -1.129 RESID 37 (I): CA 59.123 59.123 59.678 -0.555 RESID 37 (I): CB 41.637 41.637 41.305 0.332 RESID 37 (I): H 9.130 9.130 8.761 0.369 RESID 38 (G): N 108.069 108.069 112.179 -4.110 RESID 38 (G): CA 44.112 44.112 45.381 -1.269 RESID 38 (G): H 8.841 8.841 8.808 0.033 RESID 39 (G): N 109.016 109.016 108.229 0.787 RESID 39 (G): C 173.956 173.956 174.323 -0.367 RESID 39 (G): H 8.187 8.187 8.717 -0.530 RESID 40 (G): N 111.783 111.783 112.774 -0.991 RESID 40 (G): C 174.255 174.255 172.867 1.388 RESID 40 (G): CA 47.098 47.098 44.525 2.573 RESID 40 (G): H 8.275 8.275 7.680 0.595 RESID 41 (A): N 123.128 123.128 125.597 -2.469 RESID 41 (A): HA 4.559 4.559 4.614 -0.055 RESID 41 (A): CA 51.073 51.073 53.104 -2.031 RESID 41 (A): CB 21.926 21.926 19.677 2.249 RESID 41 (A): H 8.012 8.012 8.360 -0.348 RESID 43 (Y): HA 4.549 4.549 4.450 0.099 RESID 43 (Y): CA 57.147 57.147 59.364 -2.217 RESID 43 (Y): CB 37.495 37.495 39.358 -1.863 RESID 44 (C): N 119.332 119.332 114.336 4.996 RESID 44 (C): HA 4.859 4.859 4.704 0.155 RESID 44 (C): CA 57.406 57.406 56.837 0.569 RESID 44 (C): CB 27.673 27.673 27.385 0.288 RESID 44 (C): H 7.504 7.504 8.149 -0.645 RESID 45 (P): HA 4.413 4.413 4.741 -0.328 RESID 45 (P): CA 64.885 64.885 62.099 2.786 RESID 45 (P): CB 32.318 32.318 33.006 -0.688 RESID 46 (C): N 117.327 117.327 117.781 -0.454 RESID 46 (C): C 172.064 172.064 176.291 -4.227 RESID 46 (C): CA 60.066 60.066 61.366 -1.300 RESID 46 (C): CB 28.715 28.715 27.848 0.867 RESID 46 (C): H 7.973 7.973 7.691 0.282 RESID 47 (L): N 124.270 124.270 117.236 7.034 RESID 47 (L): HA 4.928 4.928 3.682 1.246 RESID 47 (L): C 175.076 175.076 177.368 -2.292 RESID 47 (L): CA 53.278 53.278 57.221 -3.943 RESID 47 (L): CB 44.321 44.321 39.985 4.336 RESID 47 (L): H 8.629 8.629 8.103 0.526 RESID 48 (Y): N 119.326 119.326 112.026 7.300 RESID 48 (Y): HA 5.255 5.255 4.275 0.980 RESID 48 (Y): C 175.766 175.766 176.844 -1.078 RESID 48 (Y): CA 56.696 56.696 60.757 -4.061 RESID 48 (Y): CB 42.590 42.590 36.590 6.000 RESID 48 (Y): H 8.761 8.761 8.407 0.354 RESID 49 (I): N 120.259 120.259 122.361 -2.102 RESID 49 (I): HA 4.215 4.215 4.599 -0.384 RESID 49 (I): C 177.429 177.429 176.656 0.773 RESID 49 (I): CA 62.456 62.456 60.528 1.928 RESID 49 (I): CB 37.352 37.352 37.386 -0.034 RESID 49 (I): H 8.959 8.959 7.995 0.964 RESID 50 (V): HA 3.937 3.937 3.961 -0.024 RESID 50 (V): C 174.408 174.408 175.434 -1.026 RESID 50 (V): CA 62.259 62.259 63.621 -1.362 RESID 50 (V): CB 31.584 31.584 32.324 -0.740 RESID 51 (Q): N 116.821 116.821 115.675 1.146 RESID 51 (Q): HA 4.103 4.103 4.494 -0.391 RESID 51 (Q): C 172.856 172.856 172.891 -0.035 RESID 51 (Q): CA 55.127 55.127 54.949 0.178 RESID 51 (Q): CB 32.376 32.376 32.261 0.115 RESID 51 (Q): H 6.967 6.967 7.542 -0.575 RESID 52 (V): N 123.482 123.482 118.901 4.581 RESID 52 (V): HA 4.277 4.277 4.818 -0.541 RESID 52 (V): C 176.198 176.198 173.923 2.275 RESID 52 (V): CA 61.574 61.574 59.519 2.055 RESID 52 (V): CB 32.875 32.875 35.247 -2.372 RESID 52 (V): H 8.447 8.447 8.073 0.374 RESID 53 (F): N 128.296 128.296 122.185 6.111 RESID 53 (F): HA 4.400 4.400 4.835 -0.435 RESID 53 (F): C 175.299 175.299 175.857 -0.558 RESID 53 (F): CA 58.494 58.494 56.981 1.513 RESID 53 (F): CB 39.561 39.561 40.649 -1.088 RESID 53 (F): H 8.707 8.707 8.478 0.229 RESID 54 (D): N 122.696 122.696 123.620 -0.924 RESID 54 (D): HA 4.272 4.272 4.296 -0.024 RESID 54 (D): C 176.837 176.837 176.364 0.473 RESID 54 (D): CA 55.291 55.291 56.981 -1.690 RESID 54 (D): CB 41.093 41.093 41.064 0.029 RESID 54 (D): H 8.901 8.901 9.034 -0.133 RESID 55 (N): N 113.923 113.923 112.867 1.056 RESID 55 (N): HA 4.258 4.258 4.747 -0.489 RESID 55 (N): C 173.714 173.714 175.242 -1.528 RESID 55 (N): CA 54.958 54.958 53.001 1.957 RESID 55 (N): CB 37.150 37.150 39.285 -2.135 RESID 55 (N): H 9.319 9.319 8.104 1.215 RESID 56 (T): N 108.020 108.020 113.256 -5.236 RESID 56 (T): HA 5.377 5.377 4.887 0.490 RESID 56 (T): CA 59.712 59.712 59.341 0.371 RESID 56 (T): CB 69.529 69.529 70.030 -0.501 RESID 56 (T): H 7.149 7.149 7.875 -0.726 RESID 57 (P): HA 4.304 4.304 4.057 0.247 RESID 57 (P): C 180.141 180.141 178.010 2.131 RESID 57 (P): CA 66.090 66.090 65.600 0.490 RESID 57 (P): CB 33.194 33.194 31.397 1.797 RESID 58 (A): N 116.854 116.854 120.276 -3.422 RESID 58 (A): HA 4.035 4.035 3.969 0.066 RESID 58 (A): C 180.647 180.647 179.420 1.227 RESID 58 (A): CA 55.195 55.195 55.251 -0.056 RESID 58 (A): CB 18.880 18.880 18.101 0.779 RESID 58 (A): H 8.938 8.938 7.908 1.030 RESID 59 (A): N 123.250 123.250 120.959 2.291 RESID 59 (A): HA 4.030 4.030 4.128 -0.098 RESID 59 (A): C 179.852 179.852 179.650 0.202 RESID 59 (A): CA 54.939 54.939 54.549 0.390 RESID 59 (A): CB 19.688 19.688 18.440 1.248 RESID 59 (A): H 7.658 7.658 7.418 0.240 RESID 60 (L): N 118.654 118.654 119.112 -0.458 RESID 60 (L): HA 4.026 4.026 4.122 -0.096 RESID 60 (L): C 179.238 179.238 178.236 1.002 RESID 60 (L): CA 57.261 57.261 58.034 -0.773 RESID 60 (L): CB 41.445 41.445 40.963 0.482 RESID 60 (L): H 8.636 8.636 8.530 0.106 RESID 61 (D): N 117.382 117.382 117.639 -0.257 RESID 61 (D): HA 4.421 4.421 4.658 -0.237 RESID 61 (D): C 177.668 177.668 177.895 -0.227 RESID 61 (D): CA 57.087 57.087 55.322 1.765 RESID 61 (D): CB 44.478 44.478 42.227 2.251 RESID 61 (D): H 7.665 7.665 7.857 -0.192 RESID 62 (G): N 103.228 103.228 107.199 -3.971 RESID 62 (G): C 174.776 174.776 174.616 0.160 RESID 62 (G): CA 46.533 46.533 45.795 0.738 RESID 62 (G): H 7.216 7.216 8.352 -1.136 RESID 63 (T): N 117.230 117.230 108.367 8.863 RESID 63 (T): HA 3.907 3.907 3.866 0.041 RESID 63 (T): C 175.961 175.961 175.132 0.829 RESID 63 (T): CA 66.478 66.478 62.813 3.665 RESID 63 (T): CB 68.268 68.268 67.592 0.676 RESID 63 (T): H 8.319 8.319 7.696 0.623 RESID 64 (V): N 113.826 113.826 117.049 -3.223 RESID 64 (V): HA 3.950 3.950 3.892 0.058 RESID 64 (V): C 173.883 173.883 174.946 -1.063 RESID 64 (V): CA 60.708 60.708 60.140 0.568 RESID 64 (V): CB 33.079 33.079 29.105 3.974 RESID 64 (V): H 8.147 8.147 7.472 0.675 RESID 65 (A): N 123.521 123.521 125.184 -1.663 RESID 65 (A): HA 4.414 4.414 4.300 0.114 RESID 65 (A): C 175.247 175.247 176.766 -1.519 RESID 65 (A): CA 50.440 50.440 50.829 -0.389 RESID 65 (A): CB 23.266 23.266 20.246 3.020 RESID 65 (A): H 8.633 8.633 7.572 1.061 RESID 66 (A): N 120.818 120.818 122.176 -1.358 RESID 66 (A): HA 3.720 3.720 3.909 -0.189 RESID 66 (A): C 178.411 178.411 178.248 0.163 RESID 66 (A): CA 53.016 53.016 53.414 -0.398 RESID 66 (A): CB 17.840 17.840 17.488 0.352 RESID 66 (A): H 8.451 8.451 8.260 0.191 RESID 67 (G): N 112.260 112.260 113.832 -1.572 RESID 67 (G): C 173.296 173.296 173.889 -0.593 RESID 67 (G): CA 45.025 45.025 44.736 0.289 RESID 67 (G): H 9.600 9.600 8.368 1.232 RESID 68 (D): N 121.293 121.293 121.530 -0.237 RESID 68 (D): HA 4.861 4.861 4.802 0.059 RESID 68 (D): C 174.937 174.937 175.171 -0.234 RESID 68 (D): CA 55.641 55.641 54.575 1.066 RESID 68 (D): CB 40.696 40.696 42.744 -2.048 RESID 68 (D): H 8.043 8.043 7.717 0.326 RESID 69 (E): N 122.814 122.814 123.861 -1.047 RESID 69 (E): C 177.202 177.202 176.627 0.575 RESID 69 (E): CA 54.472 54.472 55.203 -0.731 RESID 69 (E): CB 32.800 32.800 29.939 2.861 RESID 69 (E): H 8.455 8.455 8.936 -0.481 RESID 70 (I): N 125.862 125.862 128.989 -3.127 RESID 70 (I): HA 4.526 4.526 4.464 0.062 RESID 70 (I): C 175.035 175.035 176.614 -1.579 RESID 70 (I): CA 60.918 60.918 62.127 -1.209 RESID 70 (I): CB 39.236 39.236 36.845 2.391 RESID 70 (I): H 8.619 8.619 8.283 0.336 RESID 71 (T): N 115.507 115.507 122.688 -7.181 RESID 71 (T): HA 4.513 4.513 4.366 0.147 RESID 71 (T): C 176.425 176.425 174.120 2.305 RESID 71 (T): CA 61.158 61.158 61.827 -0.668 RESID 71 (T): CB 69.604 69.604 69.530 0.074 RESID 71 (T): H 9.242 9.242 8.866 0.376 RESID 72 (G): N 111.789 111.789 109.066 2.723 RESID 72 (G): C 170.981 170.981 171.500 -0.519 RESID 72 (G): CA 46.554 46.554 44.883 1.671 RESID 72 (G): H 7.883 7.883 7.797 0.086 RESID 73 (V): N 119.277 119.277 123.661 -4.384 RESID 73 (V): C 175.951 175.951 175.775 0.176 RESID 73 (V): CA 60.982 60.982 59.586 1.396 RESID 73 (V): CB 36.197 36.197 33.668 2.529 RESID 73 (V): H 8.424 8.424 8.759 -0.335 RESID 74 (N): N 127.731 127.731 127.327 0.404 RESID 74 (N): HA 4.520 4.520 4.331 0.189 RESID 74 (N): C 174.878 174.878 174.940 -0.062 RESID 74 (N): CA 54.418 54.418 54.582 -0.164 RESID 74 (N): CB 36.655 36.655 38.138 -1.483 RESID 74 (N): H 10.384 10.384 9.472 0.912 RESID 75 (G): N 104.633 104.633 103.088 1.545 RESID 75 (G): C 173.610 173.610 173.645 -0.035 RESID 75 (G): CA 45.261 45.261 45.123 0.138 RESID 75 (G): H 8.926 8.926 8.722 0.204 RESID 76 (R): N 120.451 120.451 122.214 -1.763 RESID 76 (R): HA 4.501 4.501 4.676 -0.175 RESID 76 (R): C 175.085 175.085 175.683 -0.598 RESID 76 (R): CA 54.252 54.252 54.357 -0.105 RESID 76 (R): CB 31.482 31.482 31.201 0.281 RESID 76 (R): H 7.753 7.753 7.936 -0.183 RESID 77 (S): N 116.586 116.586 120.547 -3.961 RESID 77 (S): HA 4.483 4.483 4.596 -0.113 RESID 77 (S): C 176.953 176.953 175.967 0.986 RESID 77 (S): CA 58.292 58.292 58.328 -0.036 RESID 77 (S): CB 63.643 63.643 63.586 0.057 RESID 77 (S): H 8.555 8.555 9.002 -0.447 RESID 78 (I): N 116.618 116.618 120.877 -4.259 RESID 78 (I): HA 4.420 4.420 4.120 0.300 RESID 78 (I): C 175.072 175.072 177.355 -2.283 RESID 78 (I): CA 59.122 59.122 61.520 -2.397 RESID 78 (I): CB 36.758 36.758 36.804 -0.046 RESID 78 (I): H 7.599 7.599 8.438 -0.839 RESID 79 (K): N 123.287 123.287 122.687 0.600 RESID 79 (K): HA 4.049 4.049 4.095 -0.046 RESID 79 (K): C 178.333 178.333 177.797 0.536 RESID 79 (K): CA 58.321 58.321 58.064 0.257 RESID 79 (K): CB 31.635 31.635 31.818 -0.183 RESID 79 (K): H 7.898 7.898 8.164 -0.266 RESID 80 (G): N 114.933 114.933 106.290 8.643 RESID 80 (G): C 174.385 174.385 174.349 0.036 RESID 80 (G): CA 45.518 45.518 45.349 0.169 RESID 80 (G): H 8.999 8.999 8.049 0.950 RESID 81 (K): N 119.403 119.403 118.319 1.084 RESID 81 (K): HA 4.043 4.043 4.545 -0.501 RESID 81 (K): C 177.064 177.064 175.242 1.822 RESID 81 (K): CA 54.722 54.722 54.798 -0.076 RESID 81 (K): CB 33.560 33.560 33.968 -0.408 RESID 81 (K): H 7.845 7.845 7.755 0.090 RESID 82 (T): N 112.066 112.066 115.322 -3.256 RESID 82 (T): HA 4.666 4.666 4.718 -0.052 RESID 82 (T): C 175.955 175.955 175.142 0.813 RESID 82 (T): CA 60.438 60.438 60.993 -0.555 RESID 82 (T): CB 71.629 71.629 72.937 -1.308 RESID 82 (T): H 9.153 9.153 8.201 0.952 RESID 83 (K): N 118.730 118.730 125.189 -6.459 RESID 83 (K): HA 3.870 3.870 3.908 -0.038 RESID 83 (K): C 177.464 177.464 177.929 -0.465 RESID 83 (K): CA 60.357 60.357 59.730 0.627 RESID 83 (K): CB 31.350 31.350 31.602 -0.251 RESID 83 (K): H 8.969 8.969 8.857 0.112 RESID 84 (V): N 117.444 117.444 118.299 -0.855 RESID 84 (V): HA 3.633 3.633 3.629 0.004 RESID 84 (V): C 178.315 178.315 177.562 0.753 RESID 84 (V): CA 66.079 66.079 65.530 0.549 RESID 84 (V): CB 32.091 32.091 31.679 0.412 RESID 84 (V): H 7.631 7.631 8.283 -0.652 RESID 85 (E): N 120.890 120.890 119.038 1.852 RESID 85 (E): HA 3.964 3.964 4.074 -0.110 RESID 85 (E): C 179.971 179.971 178.883 1.088 RESID 85 (E): CA 59.316 59.316 59.466 -0.150 RESID 85 (E): CB 30.355 30.355 29.662 0.693 RESID 85 (E): H 7.617 7.617 7.500 0.117 RESID 86 (V): N 121.246 121.246 118.413 2.833 RESID 86 (V): HA 3.630 3.630 3.707 -0.077 RESID 86 (V): C 177.217 177.217 177.627 -0.410 RESID 86 (V): CA 66.678 66.678 66.284 0.394 RESID 86 (V): CB 31.307 31.307 30.939 0.368 RESID 86 (V): H 8.368 8.368 8.244 0.124 RESID 87 (A): N 122.148 122.148 122.439 -0.291 RESID 87 (A): HA 3.947 3.947 3.906 0.041 RESID 87 (A): C 179.545 179.545 179.200 0.345 RESID 87 (A): CA 55.851 55.851 55.478 0.373 RESID 87 (A): CB 18.491 18.491 17.887 0.604 RESID 87 (A): H 8.577 8.577 8.302 0.275 RESID 88 (K): N 117.733 117.733 119.749 -2.016 RESID 88 (K): HA 4.051 4.051 4.232 -0.181 RESID 88 (K): CA 59.393 59.393 59.118 0.275 RESID 88 (K): CB 32.058 32.058 32.344 -0.286 RESID 88 (K): H 7.854 7.854 7.388 0.466 RESID 89 (M): N 117.676 117.676 117.935 -0.259 RESID 89 (M): HA 4.048 4.048 4.091 -0.043 RESID 89 (M): C 178.791 178.791 178.989 -0.198 RESID 89 (M): CA 59.128 59.128 59.545 -0.417 RESID 89 (M): CB 33.801 33.801 32.625 1.176 RESID 89 (M): H 7.759 7.759 8.165 -0.406 RESID 90 (I): N 117.305 117.305 119.923 -2.618 RESID 90 (I): HA 3.590 3.590 3.662 -0.072 RESID 90 (I): C 178.658 178.658 178.294 0.364 RESID 90 (I): CA 65.482 65.482 64.910 0.572 RESID 90 (I): CB 38.845 38.845 37.951 0.894 RESID 90 (I): H 7.972 7.972 8.250 -0.278 RESID 91 (Q): N 120.935 120.935 119.254 1.681 RESID 91 (Q): HA 3.998 3.998 3.972 0.026 RESID 91 (Q): C 178.274 178.274 178.309 -0.035 RESID 91 (Q): CA 59.151 59.151 58.753 0.398 RESID 91 (Q): CB 28.934 28.934 28.909 0.025 RESID 91 (Q): H 8.826 8.826 8.309 0.517 RESID 92 (E): N 115.213 115.213 119.133 -3.920 RESID 92 (E): HA 4.061 4.061 4.041 0.020 RESID 92 (E): C 176.824 176.824 179.070 -2.246 RESID 92 (E): CA 58.006 58.006 59.400 -1.394 RESID 92 (E): CB 29.890 29.890 29.708 0.182 RESID 92 (E): H 8.020 8.020 8.342 -0.322 RESID 93 (V): N 119.047 119.047 113.757 5.290 RESID 93 (V): HA 3.930 3.930 3.790 0.140 RESID 93 (V): C 176.016 176.016 176.232 -0.216 RESID 93 (V): CA 63.153 63.153 63.857 -0.704 RESID 93 (V): CB 32.154 32.154 31.899 0.255 RESID 93 (V): H 7.073 7.073 7.328 -0.255 RESID 94 (K): N 128.366 128.366 119.725 8.641 RESID 94 (K): C 177.460 177.460 176.818 0.642 RESID 94 (K): CA 55.753 55.753 57.111 -1.358 RESID 94 (K): CB 32.332 32.332 32.159 0.173 RESID 94 (K): H 8.762 8.762 7.530 1.232 RESID 95 (G): N 112.528 112.528 113.157 -0.629 RESID 95 (G): C 173.468 173.468 172.894 0.574 RESID 95 (G): CA 46.243 46.243 45.282 0.961 RESID 95 (G): H 8.673 8.673 8.871 -0.198 RESID 96 (E): N 121.485 121.485 119.951 1.534 RESID 96 (E): HA 4.749 4.749 5.000 -0.251 RESID 96 (E): C 174.583 174.583 174.264 0.319 RESID 96 (E): CA 55.821 55.821 54.749 1.072 RESID 96 (E): CB 31.410 31.410 33.979 -2.569 RESID 96 (E): H 8.297 8.297 7.389 0.908 RESID 97 (V): N 120.501 120.501 111.989 8.512 RESID 97 (V): HA 4.665 4.665 4.573 0.092 RESID 97 (V): C 173.047 173.047 174.036 -0.989 RESID 97 (V): CA 60.114 60.114 60.436 -0.322 RESID 97 (V): CB 35.184 35.184 35.484 -0.300 RESID 97 (V): H 9.096 9.096 8.421 0.675 RESID 98 (T): N 125.019 125.019 119.748 5.271 RESID 98 (T): HA 4.076 4.076 5.139 -1.063 RESID 98 (T): C 173.807 173.807 173.369 0.438 RESID 98 (T): CA 61.735 61.735 61.935 -0.201 RESID 98 (T): CB 69.531 69.531 70.384 -0.853 RESID 98 (T): H 9.352 9.352 8.169 1.183 RESID 99 (I): N 128.383 128.383 124.491 3.892 RESID 99 (I): HA 4.661 4.661 5.011 -0.350 RESID 99 (I): C 174.614 174.614 174.235 0.379 RESID 99 (I): CA 58.258 58.258 58.691 -0.433 RESID 99 (I): CB 38.528 38.528 38.410 0.118 RESID 99 (I): H 9.329 9.329 9.102 0.227 RESID 100 (H): N 128.279 128.279 128.420 -0.141 RESID 100 (H): HA 4.948 4.948 5.334 -0.386 RESID 100 (H): C 174.787 174.787 174.263 0.524 RESID 100 (H): CA 54.620 54.620 54.610 0.010 RESID 100 (H): H 8.647 8.647 9.135 -0.488 RESID 101 (Y): N 121.320 121.320 124.190 -2.870 RESID 101 (Y): HA 5.947 5.947 5.741 0.206 RESID 101 (Y): C 173.769 173.769 173.464 0.305 RESID 101 (Y): CA 55.669 55.669 54.934 0.734 RESID 101 (Y): CB 42.195 42.195 40.710 1.485 RESID 101 (Y): H 8.414 8.414 8.944 -0.530 RESID 102 (N): N 116.679 116.679 119.343 -2.664 RESID 102 (N): HA 5.335 5.335 5.582 -0.247 RESID 102 (N): C 175.406 175.406 174.990 0.416 RESID 102 (N): CA 51.961 51.961 51.115 0.846 RESID 102 (N): CB 41.800 41.800 42.368 -0.568 RESID 102 (N): H 9.282 9.282 8.991 0.291 RESID 103 (K): N 124.129 124.129 121.326 2.803 RESID 103 (K): C 176.678 176.678 175.292 1.386 RESID 103 (K): CA 55.006 55.006 55.600 -0.594 RESID 103 (K): H 8.949 8.949 8.477 0.472 RESID 104 (L): N 127.043 127.043 118.716 8.327 RESID 104 (L): HA 4.425 4.425 4.617 -0.192 RESID 104 (L): CA 55.060 55.060 54.257 0.803 RESID 104 (L): CB 42.559 42.559 44.289 -1.730 RESID 104 (L): H 9.150 9.150 7.665 1.485 RESID 105 (Q): HA 4.315 4.315 4.459 -0.144 RESID 105 (Q): C 175.070 175.070 175.613 -0.543 RESID 105 (Q): CA 55.490 55.490 54.786 0.704 RESID 105 (Q): CB 28.909 28.909 29.301 -0.392 RESID 106 (A): N 125.133 125.133 121.418 3.715 RESID 106 (A): HA 4.366 4.366 4.108 0.258 RESID 106 (A): C 176.392 176.392 176.129 0.263 RESID 106 (A): CA 51.723 51.723 52.634 -0.911 RESID 106 (A): CB 20.185 20.185 18.583 1.602 RESID 106 (A): H 8.226 8.226 7.992 0.234 RESID 107 (D): N 122.013 122.013 119.967 2.046 RESID 107 (D): HA 4.413 4.413 4.994 -0.581 RESID 107 (D): C 175.019 175.019 175.636 -0.617 RESID 107 (D): CA 55.642 55.642 51.963 3.679 RESID 107 (D): CB 41.266 41.266 43.248 -1.982 RESID 107 (D): H 8.429 8.429 8.111 0.318 RESID 108 (P): HA 4.207 4.207 3.950 0.257 RESID 108 (P): C 178.840 178.840 178.205 0.635 RESID 108 (P): CA 65.396 65.396 66.659 -1.263 RESID 108 (P): CB 32.181 32.181 31.668 0.513 RESID 109 (K): N 117.942 117.942 115.259 2.683 RESID 109 (K): HA 4.143 4.143 4.072 0.071 RESID 109 (K): C 178.099 178.099 179.125 -1.026 RESID 109 (K): CA 58.167 58.167 59.141 -0.974 RESID 109 (K): CB 31.649 31.649 31.514 0.135 RESID 109 (K): H 8.335 8.335 8.429 -0.094 RESID 110 (Q): N 119.159 119.159 118.412 0.747 RESID 110 (Q): HA 4.130 4.130 4.266 -0.136 RESID 110 (Q): C 178.298 178.298 178.279 0.019 RESID 110 (Q): CA 57.660 57.660 57.785 -0.125 RESID 110 (Q): CB 28.720 28.720 29.387 -0.667 RESID 110 (Q): H 7.985 7.985 8.164 -0.179 RESID 111 (L): N 120.490 120.490 122.759 -2.269 RESID 111 (L): HA 3.877 3.877 4.090 -0.213 RESID 111 (L): C 177.729 177.729 178.209 -0.480 RESID 111 (L): CA 57.049 57.049 58.221 -1.172 RESID 111 (L): CB 41.466 41.466 41.917 -0.452 RESID 111 (L): H 7.994 7.994 8.531 -0.537 RESID 112 (E): N 118.251 118.251 117.313 0.938 RESID 112 (E): HA 3.972 3.972 4.074 -0.102 RESID 112 (E): C 178.402 178.402 178.303 0.099 RESID 112 (E): CA 59.056 59.056 59.069 -0.013 RESID 112 (E): CB 29.732 29.732 29.160 0.572 RESID 112 (E): H 7.760 7.760 8.248 -0.488 RESID 113 (V): N 117.229 117.229 118.535 -1.306 RESID 113 (V): HA 3.762 3.762 3.870 -0.108 RESID 113 (V): C 178.107 178.107 178.158 -0.051 RESID 113 (V): CA 64.791 64.791 65.120 -0.329 RESID 113 (V): CB 32.149 32.149 31.704 0.445 RESID 113 (V): H 7.437 7.437 7.521 -0.084 RESID 114 (L): N 122.124 122.124 118.572 3.552 RESID 114 (L): HA 4.033 4.033 4.298 -0.265 RESID 114 (L): C 178.506 178.506 178.304 0.202 RESID 114 (L): CA 57.243 57.243 56.552 0.691 RESID 114 (L): CB 42.028 42.028 42.194 -0.166 RESID 114 (L): H 7.765 7.765 7.762 0.003 RESID 115 (F): N 115.346 115.346 118.670 -3.324 RESID 115 (F): HA 4.224 4.224 4.459 -0.235 RESID 115 (F): C 175.621 175.621 176.007 -0.386 RESID 115 (F): CA 57.537 57.537 56.825 0.711 RESID 115 (F): CB 38.057 38.057 38.572 -0.515 RESID 115 (F): H 7.805 7.805 7.898 -0.093 RESID 116 (Q): N 119.021 119.021 120.586 -1.565 RESID 116 (Q): HA 4.407 4.407 4.104 0.303 RESID 116 (Q): C 176.402 176.402 176.691 -0.289 RESID 116 (Q): CA 55.521 55.521 57.326 -1.805 RESID 116 (Q): CB 29.170 29.170 29.061 0.110 RESID 116 (Q): H 7.974 7.974 7.472 0.502 RESID 117 (G): N 108.868 108.868 107.034 1.834 RESID 117 (G): CA 45.124 45.124 44.612 0.512 RESID 117 (G): H 8.195 8.195 7.814 0.381 RESID 118 (P): HA 4.490 4.490 4.322 0.168 RESID 118 (P): C 176.001 176.001 177.126 -1.125 RESID 118 (P): CA 63.523 63.523 63.248 0.275 RESID 118 (P): CB 32.078 32.078 31.941 0.137 RESID 119 (Q): N 126.950 126.950 118.532 8.418 RESID 119 (Q): C 181.211 181.211 177.307 3.904 RESID 119 (Q): CA 57.416 57.416 55.778 1.639 RESID 119 (Q): H 8.079 8.079 7.396 0.683 RESID 123 (R): C 174.608 174.608 174.922 -0.314 RESID 123 (R): CA 55.099 55.099 56.554 -1.455 RESID 124 (H): N 122.212 122.212 114.916 7.296 RESID 124 (H): HA 4.718 4.718 4.881 -0.163 RESID 124 (H): C 176.040 176.040 174.616 1.424 RESID 124 (H): CA 54.213 54.213 53.642 0.571 RESID 124 (H): CB 31.164 31.164 30.673 0.491 RESID 124 (H): H 7.640 7.640 8.010 -0.370 RESID 125 (W): C 176.168 176.168 174.907 1.261 RESID 126 (L): N 121.893 121.893 122.787 -0.894 RESID 126 (L): HA 4.869 4.869 4.661 0.208 RESID 126 (L): CA 54.151 54.151 53.791 0.360 RESID 126 (L): CB 45.144 45.144 44.924 0.220 RESID 126 (L): H 8.606 8.606 8.428 0.178 RESID 127 (K): N 125.850 125.850 121.121 4.729 RESID 127 (K): HA 4.203 4.203 5.134 -0.931 RESID 127 (K): C 175.564 175.564 174.477 1.087 RESID 127 (K): CA 57.252 57.252 55.396 1.856 RESID 127 (K): CB 33.406 33.406 34.785 -1.379 RESID 127 (K): H 8.647 8.647 8.153 0.494 N HA C CA CB H RESID 16 (G): 0.299 ----- -1.368 0.387 ----- -0.088 RESID 17 (I): 1.370 0.079 -0.502 -1.150 0.993 0.609 RESID 18 (P): ----- ----- 0.005 -1.568 0.442 ----- RESID 19 (V): 4.637 0.167 0.784 0.912 1.092 0.898 RESID 20 (P): ----- 0.463 1.098 0.090 0.701 ----- RESID 21 (G): -1.735 ----- -0.010 -0.286 ----- 0.470 RESID 22 (K): -2.801 -1.402 0.261 0.526 0.212 0.249 RESID 23 (V): 2.812 0.075 -2.053 0.088 -0.318 0.063 RESID 24 (T): 7.002 0.066 -0.176 2.109 0.215 0.539 RESID 25 (L): 0.749 -0.018 -0.427 0.276 1.183 1.142 RESID 26 (Q): 3.102 -0.106 -0.635 0.277 -2.307 0.226 RESID 27 (K): -3.109 -0.023 0.512 -0.789 1.616 -0.043 RESID 28 (D): -0.858 -0.033 0.222 -1.662 -1.115 0.264 RESID 29 (A): -3.938 0.041 0.286 0.037 -0.299 -0.234 RESID 30 (Q): 0.708 0.074 -0.392 0.095 -0.756 0.548 RESID 31 (N): -0.487 -0.111 1.092 -0.206 -0.284 0.273 RESID 32 (L): 6.391 0.050 1.143 0.492 1.312 0.756 RESID 33 (I): 0.714 0.169 -0.617 0.735 0.420 3.522 RESID 34 (G): 4.560 ----- 0.580 0.912 ----- 1.455 RESID 35 (I): -3.578 0.225 0.733 0.528 0.272 0.419 RESID 36 (S): -0.847 -0.874 1.658 -1.190 0.525 0.371 RESID 37 (I): -6.981 ----- -1.129 -0.555 0.332 0.369 RESID 38 (G): -4.110 ----- ----- -1.269 ----- 0.033 RESID 39 (G): 0.787 ----- -0.367 ----- ----- -0.530 RESID 40 (G): -0.991 ----- 1.388 2.573 ----- 0.595 RESID 41 (A): -2.469 -0.055 ----- -2.031 2.249 -0.348 RESID 43 (Y): ----- 0.099 ----- -2.217 -1.863 ----- RESID 44 (C): 4.996 0.155 ----- 0.569 0.288 -0.645 RESID 45 (P): ----- -0.328 ----- 2.786 -0.688 ----- RESID 46 (C): -0.454 ----- -4.227 -1.300 0.867 0.282 RESID 47 (L): 7.034 1.246 -2.292 -3.943 4.336 0.526 RESID 48 (Y): 7.300 0.980 -1.078 -4.061 6.000 0.354 RESID 49 (I): -2.102 -0.384 0.773 1.928 -0.034 0.964 RESID 50 (V): ----- -0.024 -1.026 -1.362 -0.740 ----- RESID 51 (Q): 1.146 -0.391 -0.035 0.178 0.115 -0.575 RESID 52 (V): 4.581 -0.541 2.275 2.055 -2.372 0.374 RESID 53 (F): 6.111 -0.435 -0.558 1.513 -1.088 0.229 RESID 54 (D): -0.924 -0.024 0.473 -1.690 0.029 -0.133 RESID 55 (N): 1.056 -0.489 -1.528 1.957 -2.135 1.215 RESID 56 (T): -5.236 0.490 ----- 0.371 -0.501 -0.726 RESID 57 (P): ----- 0.247 2.131 0.490 1.797 ----- RESID 58 (A): -3.422 0.066 1.227 -0.056 0.779 1.030 RESID 59 (A): 2.291 -0.098 0.202 0.390 1.248 0.240 RESID 60 (L): -0.458 -0.096 1.002 -0.773 0.482 0.106 RESID 61 (D): -0.257 -0.237 -0.227 1.765 2.251 -0.192 RESID 62 (G): -3.971 ----- 0.160 0.738 ----- -1.136 RESID 63 (T): 8.863 0.041 0.829 3.665 0.676 0.623 RESID 64 (V): -3.223 0.058 -1.063 0.568 3.974 0.675 RESID 65 (A): -1.663 0.114 -1.519 -0.389 3.020 1.061 RESID 66 (A): -1.358 -0.189 0.163 -0.398 0.352 0.191 RESID 67 (G): -1.572 ----- -0.593 0.289 ----- 1.232 RESID 68 (D): -0.237 0.059 -0.234 1.066 -2.048 0.326 RESID 69 (E): -1.047 ----- 0.575 -0.731 2.861 -0.481 RESID 70 (I): -3.127 0.062 -1.579 -1.209 2.391 0.336 RESID 71 (T): -7.181 0.147 2.305 -0.668 0.074 0.376 RESID 72 (G): 2.723 ----- -0.519 1.671 ----- 0.086 RESID 73 (V): -4.384 ----- 0.176 1.396 2.529 -0.335 RESID 74 (N): 0.404 0.189 -0.062 -0.164 -1.483 0.912 RESID 75 (G): 1.545 ----- -0.035 0.138 ----- 0.204 RESID 76 (R): -1.763 -0.175 -0.598 -0.105 0.281 -0.183 RESID 77 (S): -3.961 -0.113 0.986 -0.036 0.057 -0.447 RESID 78 (I): -4.259 0.300 -2.283 -2.397 -0.046 -0.839 RESID 79 (K): 0.600 -0.046 0.536 0.257 -0.183 -0.266 RESID 80 (G): 8.643 ----- 0.036 0.169 ----- 0.950 RESID 81 (K): 1.084 -0.501 1.822 -0.076 -0.408 0.090 RESID 82 (T): -3.256 -0.052 0.813 -0.555 -1.308 0.952 RESID 83 (K): -6.459 -0.038 -0.465 0.627 -0.251 0.112 RESID 84 (V): -0.855 0.004 0.753 0.549 0.412 -0.652 RESID 85 (E): 1.852 -0.110 1.088 -0.150 0.693 0.117 RESID 86 (V): 2.833 -0.077 -0.410 0.394 0.368 0.124 RESID 87 (A): -0.291 0.041 0.345 0.373 0.604 0.275 RESID 88 (K): -2.016 -0.181 ----- 0.275 -0.286 0.466 RESID 89 (M): -0.259 -0.043 -0.198 -0.417 1.176 -0.406 RESID 90 (I): -2.618 -0.072 0.364 0.572 0.894 -0.278 RESID 91 (Q): 1.681 0.026 -0.035 0.398 0.025 0.517 RESID 92 (E): -3.920 0.020 -2.246 -1.394 0.182 -0.322 RESID 93 (V): 5.290 0.140 -0.216 -0.704 0.255 -0.255 RESID 94 (K): 8.641 ----- 0.642 -1.358 0.173 1.232 RESID 95 (G): -0.629 ----- 0.574 0.961 ----- -0.198 RESID 96 (E): 1.534 -0.251 0.319 1.072 -2.569 0.908 RESID 97 (V): 8.512 0.092 -0.989 -0.322 -0.300 0.675 RESID 98 (T): 5.271 -1.063 0.438 -0.201 -0.853 1.183 RESID 99 (I): 3.892 -0.350 0.379 -0.433 0.118 0.227 RESID 100 (H): -0.141 -0.386 0.524 0.010 ----- -0.488 RESID 101 (Y): -2.870 0.206 0.305 0.734 1.485 -0.530 RESID 102 (N): -2.664 -0.247 0.416 0.846 -0.568 0.291 RESID 103 (K): 2.803 ----- 1.386 -0.594 ----- 0.472 RESID 104 (L): 8.327 -0.192 ----- 0.803 -1.730 1.485 RESID 105 (Q): ----- -0.144 -0.543 0.704 -0.392 ----- RESID 106 (A): 3.715 0.258 0.263 -0.911 1.602 0.234 RESID 107 (D): 2.046 -0.581 -0.617 3.679 -1.982 0.318 RESID 108 (P): ----- 0.257 0.635 -1.263 0.513 ----- RESID 109 (K): 2.683 0.071 -1.026 -0.974 0.135 -0.094 RESID 110 (Q): 0.747 -0.136 0.019 -0.125 -0.667 -0.179 RESID 111 (L): -2.269 -0.213 -0.480 -1.172 -0.452 -0.537 RESID 112 (E): 0.938 -0.102 0.099 -0.013 0.572 -0.488 RESID 113 (V): -1.306 -0.108 -0.051 -0.329 0.445 -0.084 RESID 114 (L): 3.552 -0.265 0.202 0.691 -0.166 0.003 RESID 115 (F): -3.324 -0.235 -0.386 0.711 -0.515 -0.093 RESID 116 (Q): -1.565 0.303 -0.289 -1.805 0.110 0.502 RESID 117 (G): 1.834 ----- ----- 0.512 ----- 0.381 RESID 118 (P): ----- 0.168 -1.125 0.275 0.137 ----- RESID 119 (Q): 8.418 ----- 3.904 1.639 ----- 0.683 RESID 123 (R): ----- ----- -0.314 -1.455 ----- ----- RESID 124 (H): 7.296 -0.163 1.424 0.571 0.491 -0.370 RESID 125 (W): ----- ----- 1.261 ----- ----- ----- RESID 126 (L): -0.894 0.208 ----- 0.360 0.220 0.178 RESID 127 (K): 4.729 -0.931 1.087 1.856 -1.379 0.494 DATA CS_STAT_INFO N RMS: 3.866 ppm Count: 97 Average Difference: -0.621 +/- 3.835 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 109 Average Difference: 0.012 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 99 Average Difference: -0.054 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 107 Average Difference: -0.054 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 91 Average Difference: -0.271 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 97 Average Difference: -0.256 +/- 0.638 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.175 0.050 RESID 15 (P): CA 63.508 63.508 62.438 1.070 RESID 15 (P): CB 32.090 32.090 32.608 -0.518 RESID 16 (G): N 108.829 108.829 108.026 0.803 RESID 16 (G): C 173.398 173.398 174.776 -1.378 RESID 16 (G): CA 45.128 45.128 45.750 -0.622 RESID 16 (G): H 8.489 8.489 8.350 0.139 RESID 17 (I): N 121.763 121.763 116.576 5.187 RESID 17 (I): HA 4.554 4.554 4.822 -0.268 RESID 17 (I): C 174.332 174.332 174.649 -0.317 RESID 17 (I): CA 58.245 58.245 57.449 0.796 RESID 17 (I): CB 38.762 38.762 39.207 -0.445 RESID 17 (I): H 8.014 8.014 7.485 0.529 RESID 18 (P): C 176.437 176.437 176.327 0.110 RESID 18 (P): CA 62.667 62.667 64.929 -2.262 RESID 18 (P): CB 32.469 32.469 31.993 0.476 RESID 19 (V): N 123.849 123.849 118.631 5.218 RESID 19 (V): HA 4.550 4.550 4.474 0.076 RESID 19 (V): C 174.453 174.453 173.596 0.857 RESID 19 (V): CA 59.846 59.846 59.108 0.738 RESID 19 (V): CB 33.510 33.510 33.152 0.358 RESID 19 (V): H 8.754 8.754 7.812 0.942 RESID 20 (P): HA 5.338 5.338 4.816 0.522 RESID 20 (P): C 177.585 177.585 177.164 0.421 RESID 20 (P): CA 62.406 62.406 61.898 0.508 RESID 20 (P): CB 32.891 32.891 32.747 0.144 RESID 21 (G): N 108.426 108.426 112.603 -4.177 RESID 21 (G): C 171.443 171.443 172.679 -1.236 RESID 21 (G): CA 44.581 44.581 45.063 -0.482 RESID 21 (G): H 8.258 8.258 7.893 0.365 RESID 22 (K): N 117.372 117.372 120.942 -3.570 RESID 22 (K): HA 4.039 4.039 4.357 -0.318 RESID 22 (K): C 174.463 174.463 174.544 -0.081 RESID 22 (K): CA 55.263 55.263 56.469 -1.206 RESID 22 (K): CB 35.227 35.227 34.883 0.345 RESID 22 (K): H 8.175 8.175 7.979 0.196 RESID 23 (V): N 120.387 120.387 120.701 -0.314 RESID 23 (V): HA 4.708 4.708 4.443 0.265 RESID 23 (V): C 171.873 171.873 173.174 -1.301 RESID 23 (V): CA 59.866 59.866 59.777 0.089 RESID 23 (V): CB 35.269 35.269 34.927 0.342 RESID 23 (V): H 8.862 8.862 7.529 1.333 RESID 24 (T): N 125.797 125.797 117.938 7.859 RESID 24 (T): HA 5.121 5.121 4.772 0.349 RESID 24 (T): C 173.407 173.407 172.915 0.492 RESID 24 (T): CA 62.115 62.115 60.422 1.693 RESID 24 (T): CB 69.606 69.606 70.416 -0.810 RESID 24 (T): H 8.859 8.859 8.195 0.664 RESID 25 (L): N 127.960 127.960 124.713 3.247 RESID 25 (L): HA 4.809 4.809 4.857 -0.048 RESID 25 (L): C 175.029 175.029 175.465 -0.436 RESID 25 (L): CA 52.623 52.623 52.445 0.178 RESID 25 (L): CB 46.242 46.242 45.545 0.697 RESID 25 (L): H 9.258 9.258 8.244 1.014 RESID 26 (Q): N 120.858 120.858 116.195 4.663 RESID 26 (Q): HA 4.482 4.482 4.670 -0.188 RESID 26 (Q): C 174.515 174.515 175.288 -0.773 RESID 26 (Q): CA 54.576 54.576 54.383 0.193 RESID 26 (Q): CB 29.516 29.516 31.580 -2.064 RESID 26 (Q): H 8.530 8.530 8.265 0.265 RESID 27 (K): N 119.583 119.583 121.282 -1.699 RESID 27 (K): HA 4.180 4.180 4.391 -0.211 RESID 27 (K): C 177.468 177.468 176.961 0.507 RESID 27 (K): CA 55.956 55.956 56.524 -0.568 RESID 27 (K): CB 34.099 34.099 32.351 1.748 RESID 27 (K): H 8.099 8.099 8.161 -0.062 RESID 28 (D): N 121.439 121.439 121.313 0.126 RESID 28 (D): HA 4.590 4.590 4.640 -0.050 RESID 28 (D): C 178.392 178.392 177.727 0.665 RESID 28 (D): CA 52.426 52.426 53.605 -1.179 RESID 28 (D): CB 41.377 41.377 42.697 -1.320 RESID 28 (D): H 8.888 8.888 8.654 0.234 RESID 29 (A): N 119.578 119.578 123.875 -4.297 RESID 29 (A): HA 4.188 4.188 4.096 0.092 RESID 29 (A): C 178.763 178.763 178.265 0.498 RESID 29 (A): CA 54.434 54.434 54.637 -0.203 RESID 29 (A): CB 18.293 18.293 18.716 -0.423 RESID 29 (A): H 8.392 8.392 8.709 -0.317 RESID 30 (Q): N 117.564 117.564 116.738 0.826 RESID 30 (Q): HA 4.399 4.399 4.349 0.050 RESID 30 (Q): C 175.168 175.168 175.590 -0.422 RESID 30 (Q): CA 55.339 55.339 55.187 0.152 RESID 30 (Q): CB 28.589 28.589 29.305 -0.716 RESID 30 (Q): H 8.353 8.353 7.933 0.420 RESID 31 (N): N 115.365 115.365 116.496 -1.131 RESID 31 (N): HA 4.315 4.315 4.416 -0.101 RESID 31 (N): C 174.043 174.043 172.915 1.128 RESID 31 (N): CA 54.303 54.303 54.324 -0.021 RESID 31 (N): CB 37.610 37.610 37.603 0.007 RESID 31 (N): H 8.521 8.521 8.324 0.197 RESID 32 (L): N 118.660 118.660 112.166 6.494 RESID 32 (L): HA 4.900 4.900 4.836 0.064 RESID 32 (L): C 178.117 178.117 176.325 1.792 RESID 32 (L): CA 53.957 53.957 53.610 0.347 RESID 32 (L): CB 44.774 44.774 43.711 1.063 RESID 32 (L): H 8.155 8.155 7.403 0.752 RESID 33 (I): N 116.785 116.785 115.220 1.565 RESID 33 (I): HA 4.674 4.674 4.623 0.051 RESID 33 (I): C 176.185 176.185 176.763 -0.578 RESID 33 (I): CA 62.602 62.602 61.148 1.454 RESID 33 (I): CB 39.016 39.016 39.148 -0.132 RESID 33 (I): H 11.488 11.488 8.577 2.911 RESID 34 (G): N 111.234 111.234 109.202 2.032 RESID 34 (G): C 173.993 173.993 173.541 0.452 RESID 34 (G): CA 45.980 45.980 45.464 0.516 RESID 34 (G): H 9.854 9.854 8.876 0.978 RESID 35 (I): N 111.117 111.117 113.914 -2.797 RESID 35 (I): HA 5.535 5.535 5.182 0.353 RESID 35 (I): C 175.033 175.033 174.378 0.655 RESID 35 (I): CA 58.415 58.415 57.766 0.649 RESID 35 (I): CB 41.577 41.577 41.216 0.361 RESID 35 (I): H 7.835 7.835 7.523 0.312 RESID 36 (S): N 114.908 114.908 115.642 -0.734 RESID 36 (S): HA 4.232 4.232 5.032 -0.800 RESID 36 (S): C 174.735 174.735 172.942 1.793 RESID 36 (S): CA 56.121 56.121 57.081 -0.960 RESID 36 (S): CB 66.097 66.097 65.742 0.355 RESID 36 (S): H 8.623 8.623 8.426 0.197 RESID 37 (I): N 117.739 117.739 124.998 -7.259 RESID 37 (I): C 174.340 174.340 175.630 -1.290 RESID 37 (I): CA 59.123 59.123 58.738 0.385 RESID 37 (I): CB 41.637 41.637 40.066 1.571 RESID 37 (I): H 9.130 9.130 8.706 0.424 RESID 38 (G): N 108.069 108.069 112.802 -4.733 RESID 38 (G): CA 44.112 44.112 45.190 -1.078 RESID 38 (G): H 8.841 8.841 8.620 0.221 RESID 39 (G): N 109.016 109.016 109.592 -0.576 RESID 39 (G): C 173.956 173.956 174.180 -0.224 RESID 39 (G): H 8.187 8.187 8.694 -0.507 RESID 40 (G): N 111.783 111.783 113.919 -2.136 RESID 40 (G): C 174.255 174.255 172.929 1.326 RESID 40 (G): CA 47.098 47.098 44.728 2.370 RESID 40 (G): H 8.275 8.275 7.945 0.330 RESID 41 (A): N 123.128 123.128 127.303 -4.175 RESID 41 (A): HA 4.559 4.559 4.263 0.296 RESID 41 (A): CA 51.073 51.073 53.084 -2.011 RESID 41 (A): CB 21.926 21.926 19.900 2.026 RESID 41 (A): H 8.012 8.012 8.067 -0.055 RESID 43 (Y): HA 4.549 4.549 4.064 0.485 RESID 43 (Y): CA 57.147 57.147 59.095 -1.948 RESID 43 (Y): CB 37.495 37.495 36.981 0.514 RESID 44 (C): N 119.332 119.332 115.924 3.408 RESID 44 (C): HA 4.859 4.859 4.484 0.375 RESID 44 (C): CA 57.406 57.406 59.876 -2.470 RESID 44 (C): CB 27.673 27.673 27.711 -0.038 RESID 44 (C): H 7.504 7.504 7.818 -0.314 RESID 45 (P): HA 4.413 4.413 4.414 -0.001 RESID 45 (P): CA 64.885 64.885 62.871 2.014 RESID 45 (P): CB 32.318 32.318 31.585 0.733 RESID 46 (C): N 117.327 117.327 123.599 -6.272 RESID 46 (C): C 172.064 172.064 175.988 -3.924 RESID 46 (C): CA 60.066 60.066 62.490 -2.425 RESID 46 (C): CB 28.715 28.715 27.851 0.864 RESID 46 (C): H 7.973 7.973 8.545 -0.572 RESID 47 (L): N 124.270 124.270 116.468 7.802 RESID 47 (L): HA 4.928 4.928 3.569 1.359 RESID 47 (L): C 175.076 175.076 176.899 -1.823 RESID 47 (L): CA 53.278 53.278 57.510 -4.232 RESID 47 (L): CB 44.321 44.321 39.597 4.724 RESID 47 (L): H 8.629 8.629 8.682 -0.053 RESID 48 (Y): N 119.326 119.326 111.645 7.681 RESID 48 (Y): HA 5.255 5.255 4.152 1.103 RESID 48 (Y): C 175.766 175.766 175.740 0.026 RESID 48 (Y): CA 56.696 56.696 60.338 -3.642 RESID 48 (Y): CB 42.590 42.590 36.420 6.170 RESID 48 (Y): H 8.761 8.761 8.490 0.271 RESID 49 (I): N 120.259 120.259 121.517 -1.258 RESID 49 (I): HA 4.215 4.215 4.799 -0.584 RESID 49 (I): C 177.429 177.429 176.345 1.084 RESID 49 (I): CA 62.456 62.456 59.669 2.787 RESID 49 (I): CB 37.352 37.352 37.483 -0.131 RESID 49 (I): H 8.959 8.959 7.618 1.341 RESID 50 (V): HA 3.937 3.937 3.983 -0.046 RESID 50 (V): C 174.408 174.408 175.383 -0.975 RESID 50 (V): CA 62.259 62.259 64.481 -2.222 RESID 50 (V): CB 31.584 31.584 32.466 -0.882 RESID 51 (Q): N 116.821 116.821 114.876 1.945 RESID 51 (Q): HA 4.103 4.103 4.441 -0.338 RESID 51 (Q): C 172.856 172.856 173.086 -0.230 RESID 51 (Q): CA 55.127 55.127 55.118 0.009 RESID 51 (Q): CB 32.376 32.376 32.035 0.341 RESID 51 (Q): H 6.967 6.967 7.521 -0.554 RESID 52 (V): N 123.482 123.482 118.567 4.915 RESID 52 (V): HA 4.277 4.277 4.622 -0.345 RESID 52 (V): C 176.198 176.198 173.923 2.275 RESID 52 (V): CA 61.574 61.574 59.861 1.713 RESID 52 (V): CB 32.875 32.875 35.841 -2.966 RESID 52 (V): H 8.447 8.447 8.164 0.283 RESID 53 (F): N 128.296 128.296 123.126 5.170 RESID 53 (F): HA 4.400 4.400 4.853 -0.453 RESID 53 (F): C 175.299 175.299 176.342 -1.043 RESID 53 (F): CA 58.494 58.494 56.407 2.087 RESID 53 (F): CB 39.561 39.561 40.449 -0.888 RESID 53 (F): H 8.707 8.707 8.517 0.190 RESID 54 (D): N 122.696 122.696 124.115 -1.419 RESID 54 (D): HA 4.272 4.272 4.347 -0.075 RESID 54 (D): C 176.837 176.837 176.269 0.568 RESID 54 (D): CA 55.291 55.291 57.432 -2.141 RESID 54 (D): CB 41.093 41.093 40.981 0.112 RESID 54 (D): H 8.901 8.901 9.029 -0.128 RESID 55 (N): N 113.923 113.923 114.272 -0.349 RESID 55 (N): HA 4.258 4.258 4.829 -0.571 RESID 55 (N): C 173.714 173.714 175.286 -1.572 RESID 55 (N): CA 54.958 54.958 53.086 1.872 RESID 55 (N): CB 37.150 37.150 39.507 -2.357 RESID 55 (N): H 9.319 9.319 8.082 1.237 RESID 56 (T): N 108.020 108.020 113.685 -5.665 RESID 56 (T): HA 5.377 5.377 4.995 0.382 RESID 56 (T): CA 59.712 59.712 59.332 0.380 RESID 56 (T): CB 69.529 69.529 70.857 -1.328 RESID 56 (T): H 7.149 7.149 7.930 -0.781 RESID 57 (P): HA 4.304 4.304 4.105 0.199 RESID 57 (P): C 180.141 180.141 178.292 1.849 RESID 57 (P): CA 66.090 66.090 65.674 0.416 RESID 57 (P): CB 33.194 33.194 31.448 1.746 RESID 58 (A): N 116.854 116.854 120.147 -3.293 RESID 58 (A): HA 4.035 4.035 4.005 0.030 RESID 58 (A): C 180.647 180.647 179.439 1.208 RESID 58 (A): CA 55.195 55.195 55.320 -0.125 RESID 58 (A): CB 18.880 18.880 18.129 0.751 RESID 58 (A): H 8.938 8.938 7.862 1.076 RESID 59 (A): N 123.250 123.250 120.333 2.917 RESID 59 (A): HA 4.030 4.030 4.025 0.005 RESID 59 (A): C 179.852 179.852 179.416 0.436 RESID 59 (A): CA 54.939 54.939 54.398 0.541 RESID 59 (A): CB 19.688 19.688 18.745 0.943 RESID 59 (A): H 7.658 7.658 7.342 0.316 RESID 60 (L): N 118.654 118.654 119.747 -1.093 RESID 60 (L): HA 4.026 4.026 4.145 -0.119 RESID 60 (L): C 179.238 179.238 178.606 0.632 RESID 60 (L): CA 57.261 57.261 58.127 -0.866 RESID 60 (L): CB 41.445 41.445 40.867 0.578 RESID 60 (L): H 8.636 8.636 8.529 0.107 RESID 61 (D): N 117.382 117.382 116.578 0.804 RESID 61 (D): HA 4.421 4.421 4.647 -0.226 RESID 61 (D): C 177.668 177.668 177.894 -0.226 RESID 61 (D): CA 57.087 57.087 54.828 2.259 RESID 61 (D): CB 44.478 44.478 41.783 2.695 RESID 61 (D): H 7.665 7.665 7.960 -0.295 RESID 62 (G): N 103.228 103.228 107.907 -4.679 RESID 62 (G): C 174.776 174.776 175.436 -0.660 RESID 62 (G): CA 46.533 46.533 45.950 0.583 RESID 62 (G): H 7.216 7.216 8.473 -1.257 RESID 63 (T): N 117.230 117.230 111.010 6.220 RESID 63 (T): HA 3.907 3.907 3.873 0.034 RESID 63 (T): C 175.961 175.961 174.988 0.973 RESID 63 (T): CA 66.478 66.478 63.471 3.007 RESID 63 (T): CB 68.268 68.268 66.186 2.082 RESID 63 (T): H 8.319 8.319 8.034 0.285 RESID 64 (V): N 113.826 113.826 115.614 -1.788 RESID 64 (V): HA 3.950 3.950 4.669 -0.719 RESID 64 (V): C 173.883 173.883 175.340 -1.457 RESID 64 (V): CA 60.708 60.708 60.774 -0.066 RESID 64 (V): CB 33.079 33.079 30.166 2.913 RESID 64 (V): H 8.147 8.147 7.589 0.558 RESID 65 (A): N 123.521 123.521 125.719 -2.198 RESID 65 (A): HA 4.414 4.414 4.390 0.024 RESID 65 (A): C 175.247 175.247 176.961 -1.714 RESID 65 (A): CA 50.440 50.440 51.078 -0.638 RESID 65 (A): CB 23.266 23.266 20.111 3.155 RESID 65 (A): H 8.633 8.633 7.655 0.978 RESID 66 (A): N 120.818 120.818 121.420 -0.602 RESID 66 (A): HA 3.720 3.720 4.006 -0.286 RESID 66 (A): C 178.411 178.411 178.521 -0.110 RESID 66 (A): CA 53.016 53.016 53.451 -0.435 RESID 66 (A): CB 17.840 17.840 18.567 -0.727 RESID 66 (A): H 8.451 8.451 8.124 0.327 RESID 67 (G): N 112.260 112.260 112.935 -0.675 RESID 67 (G): C 173.296 173.296 174.211 -0.915 RESID 67 (G): CA 45.025 45.025 44.630 0.395 RESID 67 (G): H 9.600 9.600 8.331 1.269 RESID 68 (D): N 121.293 121.293 121.849 -0.556 RESID 68 (D): HA 4.861 4.861 4.583 0.278 RESID 68 (D): C 174.937 174.937 173.634 1.303 RESID 68 (D): CA 55.641 55.641 53.557 2.084 RESID 68 (D): CB 40.696 40.696 43.136 -2.440 RESID 68 (D): H 8.043 8.043 7.495 0.548 RESID 69 (E): N 122.814 122.814 120.405 2.409 RESID 69 (E): C 177.202 177.202 175.966 1.236 RESID 69 (E): CA 54.472 54.472 54.526 -0.055 RESID 69 (E): CB 32.800 32.800 30.959 1.841 RESID 69 (E): H 8.455 8.455 7.840 0.615 RESID 70 (I): N 125.862 125.862 126.678 -0.816 RESID 70 (I): HA 4.526 4.526 4.357 0.169 RESID 70 (I): C 175.035 175.035 176.454 -1.419 RESID 70 (I): CA 60.918 60.918 60.790 0.128 RESID 70 (I): CB 39.236 39.236 35.965 3.271 RESID 70 (I): H 8.619 8.619 8.120 0.499 RESID 71 (T): N 115.507 115.507 121.084 -5.577 RESID 71 (T): HA 4.513 4.513 4.567 -0.054 RESID 71 (T): C 176.425 176.425 174.372 2.053 RESID 71 (T): CA 61.158 61.158 64.147 -2.989 RESID 71 (T): CB 69.604 69.604 70.143 -0.539 RESID 71 (T): H 9.242 9.242 8.779 0.463 RESID 72 (G): N 111.789 111.789 107.284 4.505 RESID 72 (G): C 170.981 170.981 171.121 -0.140 RESID 72 (G): CA 46.554 46.554 44.839 1.715 RESID 72 (G): H 7.883 7.883 7.484 0.399 RESID 73 (V): N 119.277 119.277 118.726 0.551 RESID 73 (V): C 175.951 175.951 175.721 0.230 RESID 73 (V): CA 60.982 60.982 58.786 2.196 RESID 73 (V): CB 36.197 36.197 35.274 0.923 RESID 73 (V): H 8.424 8.424 8.737 -0.313 RESID 74 (N): N 127.731 127.731 126.301 1.430 RESID 74 (N): HA 4.520 4.520 4.261 0.259 RESID 74 (N): C 174.878 174.878 175.269 -0.391 RESID 74 (N): CA 54.418 54.418 54.348 0.070 RESID 74 (N): CB 36.655 36.655 37.886 -1.231 RESID 74 (N): H 10.384 10.384 8.752 1.632 RESID 75 (G): N 104.633 104.633 103.503 1.130 RESID 75 (G): C 173.610 173.610 173.752 -0.142 RESID 75 (G): CA 45.261 45.261 45.054 0.207 RESID 75 (G): H 8.926 8.926 8.400 0.526 RESID 76 (R): N 120.451 120.451 121.738 -1.287 RESID 76 (R): HA 4.501 4.501 4.696 -0.195 RESID 76 (R): C 175.085 175.085 175.886 -0.801 RESID 76 (R): CA 54.252 54.252 54.141 0.112 RESID 76 (R): CB 31.482 31.482 31.526 -0.044 RESID 76 (R): H 7.753 7.753 8.008 -0.255 RESID 77 (S): N 116.586 116.586 118.736 -2.150 RESID 77 (S): HA 4.483 4.483 4.686 -0.203 RESID 77 (S): C 176.953 176.953 175.250 1.703 RESID 77 (S): CA 58.292 58.292 59.659 -1.367 RESID 77 (S): CB 63.643 63.643 63.741 -0.098 RESID 77 (S): H 8.555 8.555 8.789 -0.234 RESID 78 (I): N 116.618 116.618 119.581 -2.963 RESID 78 (I): HA 4.420 4.420 4.167 0.253 RESID 78 (I): C 175.072 175.072 177.521 -2.449 RESID 78 (I): CA 59.122 59.122 61.261 -2.139 RESID 78 (I): CB 36.758 36.758 37.382 -0.624 RESID 78 (I): H 7.599 7.599 8.156 -0.557 RESID 79 (K): N 123.287 123.287 122.583 0.704 RESID 79 (K): HA 4.049 4.049 3.907 0.142 RESID 79 (K): C 178.333 178.333 177.964 0.369 RESID 79 (K): CA 58.321 58.321 58.307 0.014 RESID 79 (K): CB 31.635 31.635 31.768 -0.133 RESID 79 (K): H 7.898 7.898 8.002 -0.104 RESID 80 (G): N 114.933 114.933 105.345 9.588 RESID 80 (G): C 174.385 174.385 174.452 -0.067 RESID 80 (G): CA 45.518 45.518 45.881 -0.363 RESID 80 (G): H 8.999 8.999 8.320 0.679 RESID 81 (K): N 119.403 119.403 119.197 0.206 RESID 81 (K): HA 4.043 4.043 4.597 -0.554 RESID 81 (K): C 177.064 177.064 174.729 2.335 RESID 81 (K): CA 54.722 54.722 55.033 -0.311 RESID 81 (K): CB 33.560 33.560 33.226 0.334 RESID 81 (K): H 7.845 7.845 7.828 0.017 RESID 82 (T): N 112.066 112.066 108.701 3.365 RESID 82 (T): HA 4.666 4.666 4.665 0.001 RESID 82 (T): C 175.955 175.955 175.586 0.369 RESID 82 (T): CA 60.438 60.438 59.772 0.666 RESID 82 (T): CB 71.629 71.629 72.378 -0.749 RESID 82 (T): H 9.153 9.153 7.731 1.422 RESID 83 (K): N 118.730 118.730 122.500 -3.770 RESID 83 (K): HA 3.870 3.870 3.877 -0.007 RESID 83 (K): C 177.464 177.464 178.274 -0.810 RESID 83 (K): CA 60.357 60.357 60.527 -0.170 RESID 83 (K): CB 31.350 31.350 31.670 -0.320 RESID 83 (K): H 8.969 8.969 8.934 0.035 RESID 84 (V): N 117.444 117.444 119.628 -2.184 RESID 84 (V): HA 3.633 3.633 3.632 0.001 RESID 84 (V): C 178.315 178.315 177.547 0.768 RESID 84 (V): CA 66.079 66.079 65.855 0.224 RESID 84 (V): CB 32.091 32.091 31.658 0.433 RESID 84 (V): H 7.631 7.631 8.244 -0.613 RESID 85 (E): N 120.890 120.890 119.468 1.422 RESID 85 (E): HA 3.964 3.964 3.985 -0.021 RESID 85 (E): C 179.971 179.971 178.775 1.196 RESID 85 (E): CA 59.316 59.316 59.483 -0.167 RESID 85 (E): CB 30.355 30.355 29.832 0.523 RESID 85 (E): H 7.617 7.617 7.581 0.036 RESID 86 (V): N 121.246 121.246 118.821 2.425 RESID 86 (V): HA 3.630 3.630 3.679 -0.049 RESID 86 (V): C 177.217 177.217 177.620 -0.403 RESID 86 (V): CA 66.678 66.678 66.106 0.572 RESID 86 (V): CB 31.307 31.307 31.000 0.307 RESID 86 (V): H 8.368 8.368 8.185 0.183 RESID 87 (A): N 122.148 122.148 122.194 -0.046 RESID 87 (A): HA 3.947 3.947 3.943 0.004 RESID 87 (A): C 179.545 179.545 179.228 0.317 RESID 87 (A): CA 55.851 55.851 55.316 0.535 RESID 87 (A): CB 18.491 18.491 17.989 0.502 RESID 87 (A): H 8.577 8.577 8.134 0.443 RESID 88 (K): N 117.733 117.733 120.185 -2.452 RESID 88 (K): HA 4.051 4.051 4.263 -0.212 RESID 88 (K): CA 59.393 59.393 59.067 0.326 RESID 88 (K): CB 32.058 32.058 32.408 -0.350 RESID 88 (K): H 7.854 7.854 7.501 0.353 RESID 89 (M): N 117.676 117.676 118.023 -0.347 RESID 89 (M): HA 4.048 4.048 4.108 -0.060 RESID 89 (M): C 178.791 178.791 178.905 -0.114 RESID 89 (M): CA 59.128 59.128 58.254 0.874 RESID 89 (M): CB 33.801 33.801 31.747 2.054 RESID 89 (M): H 7.759 7.759 8.444 -0.685 RESID 90 (I): N 117.305 117.305 119.854 -2.549 RESID 90 (I): HA 3.590 3.590 3.537 0.053 RESID 90 (I): C 178.658 178.658 178.013 0.645 RESID 90 (I): CA 65.482 65.482 65.466 0.016 RESID 90 (I): CB 38.845 38.845 37.529 1.316 RESID 90 (I): H 7.972 7.972 7.658 0.314 RESID 91 (Q): N 120.935 120.935 119.197 1.738 RESID 91 (Q): HA 3.998 3.998 3.949 0.049 RESID 91 (Q): C 178.274 178.274 178.644 -0.370 RESID 91 (Q): CA 59.151 59.151 58.630 0.521 RESID 91 (Q): CB 28.934 28.934 28.691 0.243 RESID 91 (Q): H 8.826 8.826 8.202 0.624 RESID 92 (E): N 115.213 115.213 119.587 -4.374 RESID 92 (E): HA 4.061 4.061 4.066 -0.005 RESID 92 (E): C 176.824 176.824 178.889 -2.065 RESID 92 (E): CA 58.006 58.006 59.099 -1.093 RESID 92 (E): CB 29.890 29.890 29.783 0.107 RESID 92 (E): H 8.020 8.020 8.121 -0.101 RESID 93 (V): N 119.047 119.047 114.237 4.810 RESID 93 (V): HA 3.930 3.930 3.812 0.118 RESID 93 (V): C 176.016 176.016 175.726 0.290 RESID 93 (V): CA 63.153 63.153 63.544 -0.391 RESID 93 (V): CB 32.154 32.154 32.056 0.098 RESID 93 (V): H 7.073 7.073 7.541 -0.468 RESID 94 (K): N 128.366 128.366 119.099 9.267 RESID 94 (K): C 177.460 177.460 177.135 0.325 RESID 94 (K): CA 55.753 55.753 57.087 -1.334 RESID 94 (K): CB 32.332 32.332 32.493 -0.161 RESID 94 (K): H 8.762 8.762 7.404 1.358 RESID 95 (G): N 112.528 112.528 113.147 -0.619 RESID 95 (G): C 173.468 173.468 173.043 0.425 RESID 95 (G): CA 46.243 46.243 45.432 0.811 RESID 95 (G): H 8.673 8.673 8.755 -0.082 RESID 96 (E): N 121.485 121.485 121.007 0.478 RESID 96 (E): HA 4.749 4.749 5.301 -0.552 RESID 96 (E): C 174.583 174.583 174.497 0.086 RESID 96 (E): CA 55.821 55.821 54.527 1.294 RESID 96 (E): CB 31.410 31.410 33.199 -1.789 RESID 96 (E): H 8.297 8.297 7.749 0.548 RESID 97 (V): N 120.501 120.501 113.948 6.553 RESID 97 (V): HA 4.665 4.665 4.586 0.079 RESID 97 (V): C 173.047 173.047 174.023 -0.976 RESID 97 (V): CA 60.114 60.114 60.439 -0.325 RESID 97 (V): CB 35.184 35.184 35.706 -0.522 RESID 97 (V): H 9.096 9.096 8.525 0.571 RESID 98 (T): N 125.019 125.019 115.999 9.020 RESID 98 (T): HA 4.076 4.076 4.650 -0.574 RESID 98 (T): C 173.807 173.807 174.134 -0.327 RESID 98 (T): CA 61.735 61.735 60.458 1.277 RESID 98 (T): CB 69.531 69.531 69.950 -0.419 RESID 98 (T): H 9.352 9.352 8.131 1.221 RESID 99 (I): N 128.383 128.383 123.007 5.376 RESID 99 (I): HA 4.661 4.661 4.710 -0.049 RESID 99 (I): C 174.614 174.614 174.483 0.131 RESID 99 (I): CA 58.258 58.258 58.825 -0.567 RESID 99 (I): CB 38.528 38.528 38.562 -0.034 RESID 99 (I): H 9.329 9.329 8.326 1.003 RESID 100 (H): N 128.279 128.279 126.821 1.458 RESID 100 (H): HA 4.948 4.948 4.821 0.127 RESID 100 (H): C 174.787 174.787 174.480 0.307 RESID 100 (H): CA 54.620 54.620 53.796 0.824 RESID 100 (H): H 8.647 8.647 8.207 0.440 RESID 101 (Y): N 121.320 121.320 124.195 -2.875 RESID 101 (Y): HA 5.947 5.947 4.455 1.492 RESID 101 (Y): C 173.769 173.769 174.878 -1.109 RESID 101 (Y): CA 55.669 55.669 58.347 -2.678 RESID 101 (Y): CB 42.195 42.195 39.828 2.367 RESID 101 (Y): H 8.414 8.414 8.817 -0.403 RESID 102 (N): N 116.679 116.679 114.522 2.157 RESID 102 (N): HA 5.335 5.335 4.919 0.416 RESID 102 (N): C 175.406 175.406 174.034 1.372 RESID 102 (N): CA 51.961 51.961 53.425 -1.464 RESID 102 (N): CB 41.800 41.800 41.115 0.685 RESID 102 (N): H 9.282 9.282 7.817 1.465 RESID 103 (K): N 124.129 124.129 118.712 5.417 RESID 103 (K): C 176.678 176.678 175.553 1.125 RESID 103 (K): CA 55.006 55.006 56.396 -1.390 RESID 103 (K): H 8.949 8.949 8.425 0.524 RESID 104 (L): N 127.043 127.043 115.505 11.538 RESID 104 (L): HA 4.425 4.425 4.949 -0.524 RESID 104 (L): CA 55.060 55.060 53.798 1.262 RESID 104 (L): CB 42.559 42.559 43.063 -0.504 RESID 104 (L): H 9.150 9.150 7.773 1.377 RESID 105 (Q): HA 4.315 4.315 4.407 -0.092 RESID 105 (Q): C 175.070 175.070 175.573 -0.503 RESID 105 (Q): CA 55.490 55.490 56.724 -1.234 RESID 105 (Q): CB 28.909 28.909 29.592 -0.683 RESID 106 (A): N 125.133 125.133 121.517 3.616 RESID 106 (A): HA 4.366 4.366 4.601 -0.235 RESID 106 (A): C 176.392 176.392 175.415 0.977 RESID 106 (A): CA 51.723 51.723 51.086 0.637 RESID 106 (A): CB 20.185 20.185 21.219 -1.034 RESID 106 (A): H 8.226 8.226 7.698 0.528 RESID 107 (D): N 122.013 122.013 119.842 2.171 RESID 107 (D): HA 4.413 4.413 4.988 -0.575 RESID 107 (D): C 175.019 175.019 175.076 -0.057 RESID 107 (D): CA 55.642 55.642 51.051 4.591 RESID 107 (D): CB 41.266 41.266 43.770 -2.503 RESID 107 (D): H 8.429 8.429 8.356 0.073 RESID 108 (P): HA 4.207 4.207 3.995 0.212 RESID 108 (P): C 178.840 178.840 178.122 0.718 RESID 108 (P): CA 65.396 65.396 65.904 -0.508 RESID 108 (P): CB 32.181 32.181 31.826 0.355 RESID 109 (K): N 117.942 117.942 115.443 2.499 RESID 109 (K): HA 4.143 4.143 4.007 0.136 RESID 109 (K): C 178.099 178.099 179.404 -1.305 RESID 109 (K): CA 58.167 58.167 59.085 -0.918 RESID 109 (K): CB 31.649 31.649 31.496 0.153 RESID 109 (K): H 8.335 8.335 7.767 0.568 RESID 110 (Q): N 119.159 119.159 118.022 1.137 RESID 110 (Q): HA 4.130 4.130 4.377 -0.247 RESID 110 (Q): C 178.298 178.298 177.967 0.331 RESID 110 (Q): CA 57.660 57.660 56.957 0.703 RESID 110 (Q): CB 28.720 28.720 28.819 -0.099 RESID 110 (Q): H 7.985 7.985 8.214 -0.229 RESID 111 (L): N 120.490 120.490 122.784 -2.294 RESID 111 (L): HA 3.877 3.877 4.096 -0.219 RESID 111 (L): C 177.729 177.729 178.317 -0.588 RESID 111 (L): CA 57.049 57.049 57.888 -0.839 RESID 111 (L): CB 41.466 41.466 41.657 -0.191 RESID 111 (L): H 7.994 7.994 8.563 -0.569 RESID 112 (E): N 118.251 118.251 118.579 -0.328 RESID 112 (E): HA 3.972 3.972 4.161 -0.189 RESID 112 (E): C 178.402 178.402 178.952 -0.550 RESID 112 (E): CA 59.056 59.056 59.167 -0.111 RESID 112 (E): CB 29.732 29.732 29.014 0.718 RESID 112 (E): H 7.760 7.760 8.153 -0.393 RESID 113 (V): N 117.229 117.229 119.560 -2.331 RESID 113 (V): HA 3.762 3.762 4.123 -0.361 RESID 113 (V): C 178.107 178.107 178.710 -0.603 RESID 113 (V): CA 64.791 64.791 65.335 -0.544 RESID 113 (V): CB 32.149 32.149 31.957 0.192 RESID 113 (V): H 7.437 7.437 7.364 0.073 RESID 114 (L): N 122.124 122.124 119.924 2.200 RESID 114 (L): HA 4.033 4.033 4.087 -0.054 RESID 114 (L): C 178.506 178.506 178.153 0.353 RESID 114 (L): CA 57.243 57.243 57.112 0.131 RESID 114 (L): CB 42.028 42.028 41.699 0.329 RESID 114 (L): H 7.765 7.765 8.082 -0.317 RESID 115 (F): N 115.346 115.346 117.304 -1.958 RESID 115 (F): HA 4.224 4.224 4.412 -0.188 RESID 115 (F): C 175.621 175.621 175.941 -0.320 RESID 115 (F): CA 57.537 57.537 58.161 -0.624 RESID 115 (F): CB 38.057 38.057 39.325 -1.268 RESID 115 (F): H 7.805 7.805 7.723 0.082 RESID 116 (Q): N 119.021 119.021 119.352 -0.331 RESID 116 (Q): HA 4.407 4.407 4.270 0.137 RESID 116 (Q): C 176.402 176.402 175.783 0.619 RESID 116 (Q): CA 55.521 55.521 55.868 -0.347 RESID 116 (Q): CB 29.170 29.170 28.796 0.374 RESID 116 (Q): H 7.974 7.974 7.487 0.487 RESID 117 (G): N 108.868 108.868 107.053 1.815 RESID 117 (G): CA 45.124 45.124 44.877 0.247 RESID 117 (G): H 8.195 8.195 7.471 0.724 RESID 118 (P): HA 4.490 4.490 4.176 0.314 RESID 118 (P): C 176.001 176.001 176.809 -0.808 RESID 118 (P): CA 63.523 63.523 63.145 0.378 RESID 118 (P): CB 32.078 32.078 32.478 -0.400 RESID 119 (Q): N 126.950 126.950 115.173 11.777 RESID 119 (Q): C 181.211 181.211 175.162 6.049 RESID 119 (Q): CA 57.416 57.416 55.983 1.433 RESID 119 (Q): H 8.079 8.079 8.395 -0.316 RESID 123 (R): C 174.608 174.608 175.694 -1.086 RESID 123 (R): CA 55.099 55.099 56.509 -1.410 RESID 124 (H): N 122.212 122.212 120.135 2.077 RESID 124 (H): HA 4.718 4.718 4.802 -0.084 RESID 124 (H): C 176.040 176.040 173.789 2.251 RESID 124 (H): CA 54.213 54.213 54.337 -0.124 RESID 124 (H): CB 31.164 31.164 30.619 0.545 RESID 124 (H): H 7.640 7.640 8.156 -0.516 RESID 125 (W): C 176.168 176.168 174.361 1.807 RESID 126 (L): N 121.893 121.893 123.495 -1.602 RESID 126 (L): HA 4.869 4.869 4.773 0.096 RESID 126 (L): CA 54.151 54.151 52.959 1.192 RESID 126 (L): CB 45.144 45.144 45.579 -0.435 RESID 126 (L): H 8.606 8.606 8.446 0.160 RESID 127 (K): N 125.850 125.850 119.160 6.690 RESID 127 (K): HA 4.203 4.203 4.704 -0.501 RESID 127 (K): C 175.564 175.564 174.374 1.190 RESID 127 (K): CA 57.252 57.252 55.717 1.535 RESID 127 (K): CB 33.406 33.406 35.033 -1.627 RESID 127 (K): H 8.647 8.647 8.007 0.640 N HA C CA CB H RESID 16 (G): 0.803 ----- -1.378 -0.622 ----- 0.139 RESID 17 (I): 5.187 -0.268 -0.317 0.796 -0.445 0.529 RESID 18 (P): ----- ----- 0.110 -2.262 0.476 ----- RESID 19 (V): 5.218 0.076 0.857 0.738 0.358 0.942 RESID 20 (P): ----- 0.522 0.421 0.508 0.144 ----- RESID 21 (G): -4.177 ----- -1.236 -0.482 ----- 0.365 RESID 22 (K): -3.570 -0.318 -0.081 -1.206 0.345 0.196 RESID 23 (V): -0.314 0.265 -1.301 0.089 0.342 1.333 RESID 24 (T): 7.859 0.349 0.492 1.693 -0.810 0.664 RESID 25 (L): 3.247 -0.048 -0.436 0.178 0.697 1.014 RESID 26 (Q): 4.663 -0.188 -0.773 0.193 -2.064 0.265 RESID 27 (K): -1.699 -0.211 0.507 -0.568 1.748 -0.062 RESID 28 (D): 0.126 -0.050 0.665 -1.179 -1.320 0.234 RESID 29 (A): -4.297 0.092 0.498 -0.203 -0.423 -0.317 RESID 30 (Q): 0.826 0.050 -0.422 0.152 -0.716 0.420 RESID 31 (N): -1.131 -0.101 1.128 -0.021 0.007 0.197 RESID 32 (L): 6.494 0.064 1.792 0.347 1.063 0.752 RESID 33 (I): 1.565 0.051 -0.578 1.454 -0.132 2.911 RESID 34 (G): 2.032 ----- 0.452 0.516 ----- 0.978 RESID 35 (I): -2.797 0.353 0.655 0.649 0.361 0.312 RESID 36 (S): -0.734 -0.800 1.793 -0.960 0.355 0.197 RESID 37 (I): -7.259 ----- -1.290 0.385 1.571 0.424 RESID 38 (G): -4.733 ----- ----- -1.078 ----- 0.221 RESID 39 (G): -0.576 ----- -0.224 ----- ----- -0.507 RESID 40 (G): -2.136 ----- 1.326 2.370 ----- 0.330 RESID 41 (A): -4.175 0.296 ----- -2.011 2.026 -0.055 RESID 43 (Y): ----- 0.485 ----- -1.948 0.514 ----- RESID 44 (C): 3.408 0.375 ----- -2.470 -0.038 -0.314 RESID 45 (P): ----- -0.001 ----- 2.014 0.733 ----- RESID 46 (C): -6.272 ----- -3.924 -2.425 0.864 -0.572 RESID 47 (L): 7.802 1.359 -1.823 -4.232 4.724 -0.053 RESID 48 (Y): 7.681 1.103 0.026 -3.642 6.170 0.271 RESID 49 (I): -1.258 -0.584 1.084 2.787 -0.131 1.341 RESID 50 (V): ----- -0.046 -0.975 -2.222 -0.882 ----- RESID 51 (Q): 1.945 -0.338 -0.230 0.009 0.341 -0.554 RESID 52 (V): 4.915 -0.345 2.275 1.713 -2.966 0.283 RESID 53 (F): 5.170 -0.453 -1.043 2.087 -0.888 0.190 RESID 54 (D): -1.419 -0.075 0.568 -2.141 0.112 -0.128 RESID 55 (N): -0.349 -0.571 -1.572 1.872 -2.357 1.237 RESID 56 (T): -5.665 0.382 ----- 0.380 -1.328 -0.781 RESID 57 (P): ----- 0.199 1.849 0.416 1.746 ----- RESID 58 (A): -3.293 0.030 1.208 -0.125 0.751 1.076 RESID 59 (A): 2.917 0.005 0.436 0.541 0.943 0.316 RESID 60 (L): -1.093 -0.119 0.632 -0.866 0.578 0.107 RESID 61 (D): 0.804 -0.226 -0.226 2.259 2.695 -0.295 RESID 62 (G): -4.679 ----- -0.660 0.583 ----- -1.257 RESID 63 (T): 6.220 0.034 0.973 3.007 2.082 0.285 RESID 64 (V): -1.788 -0.719 -1.457 -0.066 2.913 0.558 RESID 65 (A): -2.198 0.024 -1.714 -0.638 3.155 0.978 RESID 66 (A): -0.602 -0.286 -0.110 -0.435 -0.727 0.327 RESID 67 (G): -0.675 ----- -0.915 0.395 ----- 1.269 RESID 68 (D): -0.556 0.278 1.303 2.084 -2.440 0.548 RESID 69 (E): 2.409 ----- 1.236 -0.055 1.841 0.615 RESID 70 (I): -0.816 0.169 -1.419 0.128 3.271 0.499 RESID 71 (T): -5.577 -0.054 2.053 -2.989 -0.539 0.463 RESID 72 (G): 4.505 ----- -0.140 1.715 ----- 0.399 RESID 73 (V): 0.551 ----- 0.230 2.196 0.923 -0.313 RESID 74 (N): 1.430 0.259 -0.391 0.070 -1.231 1.632 RESID 75 (G): 1.130 ----- -0.142 0.207 ----- 0.526 RESID 76 (R): -1.287 -0.195 -0.801 0.112 -0.044 -0.255 RESID 77 (S): -2.150 -0.203 1.703 -1.367 -0.098 -0.234 RESID 78 (I): -2.963 0.253 -2.449 -2.139 -0.624 -0.557 RESID 79 (K): 0.704 0.142 0.369 0.014 -0.133 -0.104 RESID 80 (G): 9.588 ----- -0.067 -0.363 ----- 0.679 RESID 81 (K): 0.206 -0.554 2.335 -0.311 0.334 0.017 RESID 82 (T): 3.365 0.001 0.369 0.666 -0.749 1.422 RESID 83 (K): -3.770 -0.007 -0.810 -0.170 -0.320 0.035 RESID 84 (V): -2.184 0.001 0.768 0.224 0.433 -0.613 RESID 85 (E): 1.422 -0.021 1.196 -0.167 0.523 0.036 RESID 86 (V): 2.425 -0.049 -0.403 0.572 0.307 0.183 RESID 87 (A): -0.046 0.004 0.317 0.535 0.502 0.443 RESID 88 (K): -2.452 -0.212 ----- 0.326 -0.350 0.353 RESID 89 (M): -0.347 -0.060 -0.114 0.874 2.054 -0.685 RESID 90 (I): -2.549 0.053 0.645 0.016 1.316 0.314 RESID 91 (Q): 1.738 0.049 -0.370 0.521 0.243 0.624 RESID 92 (E): -4.374 -0.005 -2.065 -1.093 0.107 -0.101 RESID 93 (V): 4.810 0.118 0.290 -0.391 0.098 -0.468 RESID 94 (K): 9.267 ----- 0.325 -1.334 -0.161 1.358 RESID 95 (G): -0.619 ----- 0.425 0.811 ----- -0.082 RESID 96 (E): 0.478 -0.552 0.086 1.294 -1.789 0.548 RESID 97 (V): 6.553 0.079 -0.976 -0.325 -0.522 0.571 RESID 98 (T): 9.020 -0.574 -0.327 1.277 -0.419 1.221 RESID 99 (I): 5.376 -0.049 0.131 -0.567 -0.034 1.003 RESID 100 (H): 1.458 0.127 0.307 0.824 ----- 0.440 RESID 101 (Y): -2.875 1.492 -1.109 -2.678 2.367 -0.403 RESID 102 (N): 2.157 0.416 1.372 -1.464 0.685 1.465 RESID 103 (K): 5.417 ----- 1.125 -1.390 ----- 0.524 RESID 104 (L): 11.538 -0.524 ----- 1.262 -0.504 1.377 RESID 105 (Q): ----- -0.092 -0.503 -1.234 -0.683 ----- RESID 106 (A): 3.616 -0.235 0.977 0.637 -1.034 0.528 RESID 107 (D): 2.171 -0.575 -0.057 4.591 -2.503 0.073 RESID 108 (P): ----- 0.212 0.718 -0.508 0.355 ----- RESID 109 (K): 2.499 0.136 -1.305 -0.918 0.153 0.568 RESID 110 (Q): 1.137 -0.247 0.331 0.703 -0.099 -0.229 RESID 111 (L): -2.294 -0.219 -0.588 -0.839 -0.191 -0.569 RESID 112 (E): -0.328 -0.189 -0.550 -0.111 0.718 -0.393 RESID 113 (V): -2.331 -0.361 -0.603 -0.544 0.192 0.073 RESID 114 (L): 2.200 -0.054 0.353 0.131 0.329 -0.317 RESID 115 (F): -1.958 -0.188 -0.320 -0.624 -1.268 0.082 RESID 116 (Q): -0.331 0.137 0.619 -0.347 0.374 0.487 RESID 117 (G): 1.815 ----- ----- 0.247 ----- 0.724 RESID 118 (P): ----- 0.314 -0.808 0.378 -0.400 ----- RESID 119 (Q): 11.777 ----- 6.049 1.433 ----- -0.316 RESID 123 (R): ----- ----- -1.086 -1.410 ----- ----- RESID 124 (H): 2.077 -0.084 2.251 -0.124 0.545 -0.516 RESID 125 (W): ----- ----- 1.807 ----- ----- ----- RESID 126 (L): -1.602 0.096 ----- 1.192 -0.435 0.160 RESID 127 (K): 6.690 -0.501 1.190 1.535 -1.627 0.640 DATA CS_STAT_INFO N RMS: 4.099 ppm Count: 97 Average Difference: -0.929 +/- 4.014 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 109 Average Difference: -0.028 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 99 Average Difference: -0.107 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 107 Average Difference: -0.005 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 91 Average Difference: -0.237 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 97 Average Difference: -0.312 +/- 0.636 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.989 0.236 RESID 15 (P): CA 63.508 63.508 62.933 0.575 RESID 15 (P): CB 32.090 32.090 32.021 0.069 RESID 16 (G): N 108.829 108.829 108.886 -0.057 RESID 16 (G): C 173.398 173.398 174.417 -1.019 RESID 16 (G): CA 45.128 45.128 44.983 0.145 RESID 16 (G): H 8.489 8.489 7.921 0.568 RESID 17 (I): N 121.763 121.763 116.679 5.084 RESID 17 (I): HA 4.554 4.554 4.493 0.061 RESID 17 (I): C 174.332 174.332 175.591 -1.259 RESID 17 (I): CA 58.245 58.245 59.045 -0.800 RESID 17 (I): CB 38.762 38.762 37.567 1.195 RESID 17 (I): H 8.014 8.014 7.718 0.296 RESID 18 (P): C 176.437 176.437 176.280 0.157 RESID 18 (P): CA 62.667 62.667 63.528 -0.861 RESID 18 (P): CB 32.469 32.469 31.965 0.504 RESID 19 (V): N 123.849 123.849 120.299 3.550 RESID 19 (V): HA 4.550 4.550 4.338 0.212 RESID 19 (V): C 174.453 174.453 173.967 0.486 RESID 19 (V): CA 59.846 59.846 60.057 -0.211 RESID 19 (V): CB 33.510 33.510 31.291 2.219 RESID 19 (V): H 8.754 8.754 8.114 0.640 RESID 20 (P): HA 5.338 5.338 5.006 0.332 RESID 20 (P): C 177.585 177.585 176.303 1.282 RESID 20 (P): CA 62.406 62.406 61.826 0.580 RESID 20 (P): CB 32.891 32.891 32.541 0.349 RESID 21 (G): N 108.426 108.426 110.605 -2.179 RESID 21 (G): C 171.443 171.443 171.457 -0.014 RESID 21 (G): CA 44.581 44.581 44.121 0.460 RESID 21 (G): H 8.258 8.258 8.589 -0.331 RESID 22 (K): N 117.372 117.372 119.810 -2.438 RESID 22 (K): HA 4.039 4.039 5.232 -1.193 RESID 22 (K): C 174.463 174.463 174.465 -0.002 RESID 22 (K): CA 55.263 55.263 55.493 -0.230 RESID 22 (K): CB 35.227 35.227 35.645 -0.418 RESID 22 (K): H 8.175 8.175 7.910 0.265 RESID 23 (V): N 120.387 120.387 117.891 2.496 RESID 23 (V): HA 4.708 4.708 4.518 0.190 RESID 23 (V): C 171.873 171.873 174.889 -3.016 RESID 23 (V): CA 59.866 59.866 60.207 -0.341 RESID 23 (V): CB 35.269 35.269 35.580 -0.311 RESID 23 (V): H 8.862 8.862 8.487 0.375 RESID 24 (T): N 125.797 125.797 120.816 4.981 RESID 24 (T): HA 5.121 5.121 4.537 0.584 RESID 24 (T): C 173.407 173.407 173.953 -0.546 RESID 24 (T): CA 62.115 62.115 61.446 0.669 RESID 24 (T): CB 69.606 69.606 68.018 1.588 RESID 24 (T): H 8.859 8.859 8.390 0.469 RESID 25 (L): N 127.960 127.960 128.411 -0.451 RESID 25 (L): HA 4.809 4.809 4.849 -0.040 RESID 25 (L): C 175.029 175.029 175.503 -0.474 RESID 25 (L): CA 52.623 52.623 53.172 -0.548 RESID 25 (L): CB 46.242 46.242 44.149 2.093 RESID 25 (L): H 9.258 9.258 7.933 1.325 RESID 26 (Q): N 120.858 120.858 115.293 5.565 RESID 26 (Q): HA 4.482 4.482 4.579 -0.097 RESID 26 (Q): C 174.515 174.515 174.949 -0.434 RESID 26 (Q): CA 54.576 54.576 54.317 0.259 RESID 26 (Q): CB 29.516 29.516 31.738 -2.223 RESID 26 (Q): H 8.530 8.530 8.249 0.281 RESID 27 (K): N 119.583 119.583 121.747 -2.164 RESID 27 (K): HA 4.180 4.180 4.298 -0.118 RESID 27 (K): C 177.468 177.468 176.964 0.504 RESID 27 (K): CA 55.956 55.956 56.964 -1.008 RESID 27 (K): CB 34.099 34.099 32.294 1.806 RESID 27 (K): H 8.099 8.099 8.269 -0.170 RESID 28 (D): N 121.439 121.439 122.833 -1.394 RESID 28 (D): HA 4.590 4.590 4.677 -0.087 RESID 28 (D): C 178.392 178.392 177.711 0.681 RESID 28 (D): CA 52.426 52.426 53.205 -0.779 RESID 28 (D): CB 41.377 41.377 42.785 -1.408 RESID 28 (D): H 8.888 8.888 8.631 0.257 RESID 29 (A): N 119.578 119.578 124.154 -4.576 RESID 29 (A): HA 4.188 4.188 4.077 0.111 RESID 29 (A): C 178.763 178.763 178.291 0.472 RESID 29 (A): CA 54.434 54.434 54.568 -0.134 RESID 29 (A): CB 18.293 18.293 18.669 -0.376 RESID 29 (A): H 8.392 8.392 8.720 -0.328 RESID 30 (Q): N 117.564 117.564 116.777 0.787 RESID 30 (Q): HA 4.399 4.399 4.273 0.126 RESID 30 (Q): C 175.168 175.168 175.477 -0.309 RESID 30 (Q): CA 55.339 55.339 55.408 -0.070 RESID 30 (Q): CB 28.589 28.589 29.319 -0.730 RESID 30 (Q): H 8.353 8.353 7.910 0.443 RESID 31 (N): N 115.365 115.365 116.574 -1.209 RESID 31 (N): HA 4.315 4.315 4.405 -0.090 RESID 31 (N): C 174.043 174.043 173.137 0.906 RESID 31 (N): CA 54.303 54.303 53.915 0.388 RESID 31 (N): CB 37.610 37.610 38.128 -0.518 RESID 31 (N): H 8.521 8.521 8.159 0.362 RESID 32 (L): N 118.660 118.660 110.293 8.367 RESID 32 (L): HA 4.900 4.900 4.826 0.074 RESID 32 (L): C 178.117 178.117 176.060 2.057 RESID 32 (L): CA 53.957 53.957 53.711 0.247 RESID 32 (L): CB 44.774 44.774 44.285 0.488 RESID 32 (L): H 8.155 8.155 7.347 0.808 RESID 33 (I): N 116.785 116.785 116.548 0.237 RESID 33 (I): HA 4.674 4.674 4.518 0.156 RESID 33 (I): C 176.185 176.185 176.698 -0.513 RESID 33 (I): CA 62.602 62.602 61.318 1.284 RESID 33 (I): CB 39.016 39.016 39.630 -0.614 RESID 33 (I): H 11.488 11.488 8.426 3.062 RESID 34 (G): N 111.234 111.234 108.660 2.574 RESID 34 (G): C 173.993 173.993 174.256 -0.263 RESID 34 (G): CA 45.980 45.980 45.105 0.875 RESID 34 (G): H 9.854 9.854 8.543 1.311 RESID 35 (I): N 111.117 111.117 113.422 -2.305 RESID 35 (I): HA 5.535 5.535 5.199 0.336 RESID 35 (I): C 175.033 175.033 173.963 1.070 RESID 35 (I): CA 58.415 58.415 58.228 0.187 RESID 35 (I): CB 41.577 41.577 42.370 -0.793 RESID 35 (I): H 7.835 7.835 7.158 0.677 RESID 36 (S): N 114.908 114.908 115.771 -0.863 RESID 36 (S): HA 4.232 4.232 5.207 -0.975 RESID 36 (S): C 174.735 174.735 173.259 1.476 RESID 36 (S): CA 56.121 56.121 57.662 -1.541 RESID 36 (S): CB 66.097 66.097 65.042 1.055 RESID 36 (S): H 8.623 8.623 8.523 0.100 RESID 37 (I): N 117.739 117.739 122.548 -4.809 RESID 37 (I): C 174.340 174.340 174.991 -0.651 RESID 37 (I): CA 59.123 59.123 58.894 0.229 RESID 37 (I): CB 41.637 41.637 42.257 -0.620 RESID 37 (I): H 9.130 9.130 7.818 1.312 RESID 38 (G): N 108.069 108.069 107.041 1.028 RESID 38 (G): CA 44.112 44.112 44.720 -0.608 RESID 38 (G): H 8.841 8.841 7.544 1.297 RESID 39 (G): N 109.016 109.016 107.059 1.957 RESID 39 (G): C 173.956 173.956 174.976 -1.020 RESID 39 (G): H 8.187 8.187 8.509 -0.322 RESID 40 (G): N 111.783 111.783 111.309 0.474 RESID 40 (G): C 174.255 174.255 173.725 0.530 RESID 40 (G): CA 47.098 47.098 44.515 2.583 RESID 40 (G): H 8.275 8.275 7.818 0.457 RESID 41 (A): N 123.128 123.128 122.750 0.378 RESID 41 (A): HA 4.559 4.559 4.532 0.027 RESID 41 (A): CA 51.073 51.073 50.747 0.326 RESID 41 (A): CB 21.926 21.926 20.302 1.624 RESID 41 (A): H 8.012 8.012 7.670 0.342 RESID 43 (Y): HA 4.549 4.549 4.193 0.356 RESID 43 (Y): CA 57.147 57.147 59.197 -2.050 RESID 43 (Y): CB 37.495 37.495 38.157 -0.662 RESID 44 (C): N 119.332 119.332 114.620 4.712 RESID 44 (C): HA 4.859 4.859 4.273 0.586 RESID 44 (C): CA 57.406 57.406 57.477 -0.071 RESID 44 (C): CB 27.673 27.673 24.655 3.018 RESID 44 (C): H 7.504 7.504 7.813 -0.309 RESID 45 (P): HA 4.413 4.413 4.472 -0.059 RESID 45 (P): CA 64.885 64.885 64.380 0.505 RESID 45 (P): CB 32.318 32.318 32.866 -0.548 RESID 46 (C): N 117.327 117.327 112.546 4.781 RESID 46 (C): C 172.064 172.064 172.778 -0.714 RESID 46 (C): CA 60.066 60.066 57.739 2.327 RESID 46 (C): CB 28.715 28.715 29.982 -1.267 RESID 46 (C): H 7.973 7.973 7.654 0.319 RESID 47 (L): N 124.270 124.270 115.541 8.729 RESID 47 (L): HA 4.928 4.928 5.042 -0.114 RESID 47 (L): C 175.076 175.076 174.579 0.497 RESID 47 (L): CA 53.278 53.278 55.698 -2.420 RESID 47 (L): CB 44.321 44.321 42.586 1.735 RESID 47 (L): H 8.629 8.629 8.412 0.217 RESID 48 (Y): N 119.326 119.326 119.066 0.260 RESID 48 (Y): HA 5.255 5.255 5.139 0.116 RESID 48 (Y): C 175.766 175.766 175.560 0.206 RESID 48 (Y): CA 56.696 56.696 55.983 0.712 RESID 48 (Y): CB 42.590 42.590 37.611 4.979 RESID 48 (Y): H 8.761 8.761 7.047 1.714 RESID 49 (I): N 120.259 120.259 125.974 -5.715 RESID 49 (I): HA 4.215 4.215 4.186 0.029 RESID 49 (I): C 177.429 177.429 175.318 2.111 RESID 49 (I): CA 62.456 62.456 60.929 1.526 RESID 49 (I): CB 37.352 37.352 38.156 -0.804 RESID 49 (I): H 8.959 8.959 8.535 0.424 RESID 50 (V): HA 3.937 3.937 4.236 -0.299 RESID 50 (V): C 174.408 174.408 175.767 -1.359 RESID 50 (V): CA 62.259 62.259 63.919 -1.660 RESID 50 (V): CB 31.584 31.584 32.046 -0.462 RESID 51 (Q): N 116.821 116.821 117.137 -0.316 RESID 51 (Q): HA 4.103 4.103 4.440 -0.337 RESID 51 (Q): C 172.856 172.856 172.932 -0.076 RESID 51 (Q): CA 55.127 55.127 54.999 0.128 RESID 51 (Q): CB 32.376 32.376 32.433 -0.057 RESID 51 (Q): H 6.967 6.967 7.740 -0.773 RESID 52 (V): N 123.482 123.482 121.725 1.757 RESID 52 (V): HA 4.277 4.277 4.569 -0.292 RESID 52 (V): C 176.198 176.198 174.339 1.859 RESID 52 (V): CA 61.574 61.574 59.553 2.021 RESID 52 (V): CB 32.875 32.875 34.608 -1.733 RESID 52 (V): H 8.447 8.447 8.107 0.340 RESID 53 (F): N 128.296 128.296 123.937 4.359 RESID 53 (F): HA 4.400 4.400 4.697 -0.297 RESID 53 (F): C 175.299 175.299 175.180 0.119 RESID 53 (F): CA 58.494 58.494 58.287 0.207 RESID 53 (F): CB 39.561 39.561 39.607 -0.046 RESID 53 (F): H 8.707 8.707 8.216 0.491 RESID 54 (D): N 122.696 122.696 116.562 6.134 RESID 54 (D): HA 4.272 4.272 4.695 -0.423 RESID 54 (D): C 176.837 176.837 176.144 0.693 RESID 54 (D): CA 55.291 55.291 54.982 0.309 RESID 54 (D): CB 41.093 41.093 42.370 -1.277 RESID 54 (D): H 8.901 8.901 8.498 0.403 RESID 55 (N): N 113.923 113.923 116.658 -2.735 RESID 55 (N): HA 4.258 4.258 4.834 -0.576 RESID 55 (N): C 173.714 173.714 174.706 -0.992 RESID 55 (N): CA 54.958 54.958 53.412 1.546 RESID 55 (N): CB 37.150 37.150 39.545 -2.395 RESID 55 (N): H 9.319 9.319 8.227 1.092 RESID 56 (T): N 108.020 108.020 110.328 -2.308 RESID 56 (T): HA 5.377 5.377 4.809 0.568 RESID 56 (T): CA 59.712 59.712 58.736 0.976 RESID 56 (T): CB 69.529 69.529 70.551 -1.022 RESID 56 (T): H 7.149 7.149 7.545 -0.396 RESID 57 (P): HA 4.304 4.304 4.106 0.198 RESID 57 (P): C 180.141 180.141 177.892 2.249 RESID 57 (P): CA 66.090 66.090 65.612 0.478 RESID 57 (P): CB 33.194 33.194 31.497 1.697 RESID 58 (A): N 116.854 116.854 119.464 -2.610 RESID 58 (A): HA 4.035 4.035 4.020 0.015 RESID 58 (A): C 180.647 180.647 179.475 1.172 RESID 58 (A): CA 55.195 55.195 55.185 0.010 RESID 58 (A): CB 18.880 18.880 18.114 0.765 RESID 58 (A): H 8.938 8.938 7.871 1.067 RESID 59 (A): N 123.250 123.250 120.895 2.355 RESID 59 (A): HA 4.030 4.030 4.074 -0.044 RESID 59 (A): C 179.852 179.852 179.844 0.008 RESID 59 (A): CA 54.939 54.939 54.666 0.273 RESID 59 (A): CB 19.688 19.688 18.815 0.873 RESID 59 (A): H 7.658 7.658 7.403 0.255 RESID 60 (L): N 118.654 118.654 118.914 -0.260 RESID 60 (L): HA 4.026 4.026 4.207 -0.181 RESID 60 (L): C 179.238 179.238 178.483 0.755 RESID 60 (L): CA 57.261 57.261 58.041 -0.780 RESID 60 (L): CB 41.445 41.445 41.419 0.026 RESID 60 (L): H 8.636 8.636 8.503 0.133 RESID 61 (D): N 117.382 117.382 117.847 -0.465 RESID 61 (D): HA 4.421 4.421 4.606 -0.185 RESID 61 (D): C 177.668 177.668 177.615 0.053 RESID 61 (D): CA 57.087 57.087 53.969 3.118 RESID 61 (D): CB 44.478 44.478 41.270 3.208 RESID 61 (D): H 7.665 7.665 7.861 -0.196 RESID 62 (G): N 103.228 103.228 108.353 -5.125 RESID 62 (G): C 174.776 174.776 174.872 -0.096 RESID 62 (G): CA 46.533 46.533 46.048 0.485 RESID 62 (G): H 7.216 7.216 8.020 -0.804 RESID 63 (T): N 117.230 117.230 111.577 5.653 RESID 63 (T): HA 3.907 3.907 3.793 0.114 RESID 63 (T): C 175.961 175.961 173.891 2.070 RESID 63 (T): CA 66.478 66.478 63.059 3.419 RESID 63 (T): CB 68.268 68.268 66.662 1.606 RESID 63 (T): H 8.319 8.319 7.788 0.531 RESID 64 (V): N 113.826 113.826 113.867 -0.041 RESID 64 (V): HA 3.950 3.950 4.285 -0.335 RESID 64 (V): C 173.883 173.883 174.711 -0.828 RESID 64 (V): CA 60.708 60.708 59.830 0.878 RESID 64 (V): CB 33.079 33.079 30.965 2.114 RESID 64 (V): H 8.147 8.147 7.246 0.901 RESID 65 (A): N 123.521 123.521 123.096 0.425 RESID 65 (A): HA 4.414 4.414 4.480 -0.066 RESID 65 (A): C 175.247 175.247 176.672 -1.425 RESID 65 (A): CA 50.440 50.440 50.289 0.151 RESID 65 (A): CB 23.266 23.266 20.533 2.733 RESID 65 (A): H 8.633 8.633 7.223 1.410 RESID 66 (A): N 120.818 120.818 123.052 -2.234 RESID 66 (A): HA 3.720 3.720 4.072 -0.352 RESID 66 (A): C 178.411 178.411 178.199 0.212 RESID 66 (A): CA 53.016 53.016 53.348 -0.332 RESID 66 (A): CB 17.840 17.840 17.398 0.442 RESID 66 (A): H 8.451 8.451 8.456 -0.005 RESID 67 (G): N 112.260 112.260 112.621 -0.361 RESID 67 (G): C 173.296 173.296 173.601 -0.305 RESID 67 (G): CA 45.025 45.025 44.938 0.087 RESID 67 (G): H 9.600 9.600 8.305 1.295 RESID 68 (D): N 121.293 121.293 122.492 -1.199 RESID 68 (D): HA 4.861 4.861 5.012 -0.151 RESID 68 (D): C 174.937 174.937 174.606 0.331 RESID 68 (D): CA 55.641 55.641 54.370 1.271 RESID 68 (D): CB 40.696 40.696 42.450 -1.754 RESID 68 (D): H 8.043 8.043 7.859 0.184 RESID 69 (E): N 122.814 122.814 120.744 2.070 RESID 69 (E): C 177.202 177.202 176.361 0.841 RESID 69 (E): CA 54.472 54.472 54.548 -0.076 RESID 69 (E): CB 32.800 32.800 30.523 2.277 RESID 69 (E): H 8.455 8.455 9.127 -0.672 RESID 70 (I): N 125.862 125.862 128.098 -2.236 RESID 70 (I): HA 4.526 4.526 4.395 0.131 RESID 70 (I): C 175.035 175.035 176.537 -1.502 RESID 70 (I): CA 60.918 60.918 61.913 -0.995 RESID 70 (I): CB 39.236 39.236 36.995 2.241 RESID 70 (I): H 8.619 8.619 9.210 -0.591 RESID 71 (T): N 115.507 115.507 123.307 -7.800 RESID 71 (T): HA 4.513 4.513 4.554 -0.041 RESID 71 (T): C 176.425 176.425 174.210 2.215 RESID 71 (T): CA 61.158 61.158 61.777 -0.619 RESID 71 (T): CB 69.604 69.604 69.678 -0.074 RESID 71 (T): H 9.242 9.242 9.036 0.206 RESID 72 (G): N 111.789 111.789 108.545 3.244 RESID 72 (G): C 170.981 170.981 171.822 -0.841 RESID 72 (G): CA 46.554 46.554 45.528 1.026 RESID 72 (G): H 7.883 7.883 7.683 0.200 RESID 73 (V): N 119.277 119.277 118.627 0.650 RESID 73 (V): C 175.951 175.951 175.941 0.010 RESID 73 (V): CA 60.982 60.982 59.232 1.750 RESID 73 (V): CB 36.197 36.197 34.044 2.153 RESID 73 (V): H 8.424 8.424 8.551 -0.127 RESID 74 (N): N 127.731 127.731 124.198 3.533 RESID 74 (N): HA 4.520 4.520 4.283 0.237 RESID 74 (N): C 174.878 174.878 175.195 -0.317 RESID 74 (N): CA 54.418 54.418 54.381 0.037 RESID 74 (N): CB 36.655 36.655 37.779 -1.125 RESID 74 (N): H 10.384 10.384 9.118 1.266 RESID 75 (G): N 104.633 104.633 103.318 1.315 RESID 75 (G): C 173.610 173.610 173.343 0.267 RESID 75 (G): CA 45.261 45.261 45.016 0.245 RESID 75 (G): H 8.926 8.926 7.930 0.996 RESID 76 (R): N 120.451 120.451 120.072 0.379 RESID 76 (R): HA 4.501 4.501 4.676 -0.175 RESID 76 (R): C 175.085 175.085 174.992 0.093 RESID 76 (R): CA 54.252 54.252 53.983 0.269 RESID 76 (R): CB 31.482 31.482 32.614 -1.132 RESID 76 (R): H 7.753 7.753 8.098 -0.345 RESID 77 (S): N 116.586 116.586 116.521 0.065 RESID 77 (S): HA 4.483 4.483 4.617 -0.134 RESID 77 (S): C 176.953 176.953 176.488 0.465 RESID 77 (S): CA 58.292 58.292 58.695 -0.403 RESID 77 (S): CB 63.643 63.643 63.524 0.119 RESID 77 (S): H 8.555 8.555 8.674 -0.119 RESID 78 (I): N 116.618 116.618 120.850 -4.232 RESID 78 (I): HA 4.420 4.420 4.224 0.196 RESID 78 (I): C 175.072 175.072 176.957 -1.885 RESID 78 (I): CA 59.122 59.122 61.731 -2.609 RESID 78 (I): CB 36.758 36.758 37.303 -0.545 RESID 78 (I): H 7.599 7.599 8.224 -0.625 RESID 79 (K): N 123.287 123.287 121.778 1.509 RESID 79 (K): HA 4.049 4.049 4.179 -0.130 RESID 79 (K): C 178.333 178.333 177.809 0.524 RESID 79 (K): CA 58.321 58.321 57.907 0.414 RESID 79 (K): CB 31.635 31.635 31.828 -0.193 RESID 79 (K): H 7.898 7.898 8.338 -0.440 RESID 80 (G): N 114.933 114.933 107.871 7.062 RESID 80 (G): C 174.385 174.385 174.620 -0.235 RESID 80 (G): CA 45.518 45.518 45.846 -0.328 RESID 80 (G): H 8.999 8.999 8.197 0.802 RESID 81 (K): N 119.403 119.403 118.815 0.588 RESID 81 (K): HA 4.043 4.043 4.648 -0.605 RESID 81 (K): C 177.064 177.064 174.720 2.344 RESID 81 (K): CA 54.722 54.722 54.904 -0.182 RESID 81 (K): CB 33.560 33.560 33.197 0.363 RESID 81 (K): H 7.845 7.845 7.914 -0.069 RESID 82 (T): N 112.066 112.066 114.608 -2.542 RESID 82 (T): HA 4.666 4.666 4.732 -0.066 RESID 82 (T): C 175.955 175.955 175.461 0.494 RESID 82 (T): CA 60.438 60.438 60.681 -0.242 RESID 82 (T): CB 71.629 71.629 72.292 -0.663 RESID 82 (T): H 9.153 9.153 8.132 1.021 RESID 83 (K): N 118.730 118.730 123.729 -4.999 RESID 83 (K): HA 3.870 3.870 3.941 -0.071 RESID 83 (K): C 177.464 177.464 178.332 -0.868 RESID 83 (K): CA 60.357 60.357 59.886 0.471 RESID 83 (K): CB 31.350 31.350 31.615 -0.265 RESID 83 (K): H 8.969 8.969 8.707 0.262 RESID 84 (V): N 117.444 117.444 118.778 -1.334 RESID 84 (V): HA 3.633 3.633 3.722 -0.089 RESID 84 (V): C 178.315 178.315 177.608 0.707 RESID 84 (V): CA 66.079 66.079 65.473 0.606 RESID 84 (V): CB 32.091 32.091 31.614 0.477 RESID 84 (V): H 7.631 7.631 8.198 -0.567 RESID 85 (E): N 120.890 120.890 119.396 1.494 RESID 85 (E): HA 3.964 3.964 4.122 -0.158 RESID 85 (E): C 179.971 179.971 178.888 1.083 RESID 85 (E): CA 59.316 59.316 59.358 -0.042 RESID 85 (E): CB 30.355 30.355 29.718 0.637 RESID 85 (E): H 7.617 7.617 7.645 -0.028 RESID 86 (V): N 121.246 121.246 118.568 2.678 RESID 86 (V): HA 3.630 3.630 3.712 -0.082 RESID 86 (V): C 177.217 177.217 177.681 -0.464 RESID 86 (V): CA 66.678 66.678 66.028 0.650 RESID 86 (V): CB 31.307 31.307 30.755 0.552 RESID 86 (V): H 8.368 8.368 8.416 -0.048 RESID 87 (A): N 122.148 122.148 122.469 -0.321 RESID 87 (A): HA 3.947 3.947 3.908 0.039 RESID 87 (A): C 179.545 179.545 179.046 0.499 RESID 87 (A): CA 55.851 55.851 55.629 0.223 RESID 87 (A): CB 18.491 18.491 18.252 0.239 RESID 87 (A): H 8.577 8.577 7.917 0.660 RESID 88 (K): N 117.733 117.733 119.251 -1.518 RESID 88 (K): HA 4.051 4.051 4.157 -0.106 RESID 88 (K): CA 59.393 59.393 58.926 0.467 RESID 88 (K): CB 32.058 32.058 32.395 -0.337 RESID 88 (K): H 7.854 7.854 7.357 0.497 RESID 89 (M): N 117.676 117.676 115.960 1.716 RESID 89 (M): HA 4.048 4.048 4.190 -0.142 RESID 89 (M): C 178.791 178.791 178.658 0.133 RESID 89 (M): CA 59.128 59.128 57.970 1.158 RESID 89 (M): CB 33.801 33.801 32.059 1.742 RESID 89 (M): H 7.759 7.759 8.286 -0.527 RESID 90 (I): N 117.305 117.305 115.950 1.355 RESID 90 (I): HA 3.590 3.590 3.937 -0.347 RESID 90 (I): C 178.658 178.658 177.687 0.971 RESID 90 (I): CA 65.482 65.482 63.065 2.417 RESID 90 (I): CB 38.845 38.845 37.576 1.269 RESID 90 (I): H 7.972 7.972 7.223 0.749 RESID 91 (Q): N 120.935 120.935 118.566 2.369 RESID 91 (Q): HA 3.998 3.998 4.443 -0.445 RESID 91 (Q): C 178.274 178.274 177.955 0.319 RESID 91 (Q): CA 59.151 59.151 57.662 1.489 RESID 91 (Q): CB 28.934 28.934 29.037 -0.103 RESID 91 (Q): H 8.826 8.826 8.040 0.786 RESID 92 (E): N 115.213 115.213 120.910 -5.697 RESID 92 (E): HA 4.061 4.061 4.233 -0.172 RESID 92 (E): C 176.824 176.824 176.426 0.398 RESID 92 (E): CA 58.006 58.006 57.311 0.695 RESID 92 (E): CB 29.890 29.890 30.283 -0.393 RESID 92 (E): H 8.020 8.020 7.826 0.194 RESID 93 (V): N 119.047 119.047 120.396 -1.349 RESID 93 (V): HA 3.930 3.930 3.877 0.053 RESID 93 (V): C 176.016 176.016 175.714 0.302 RESID 93 (V): CA 63.153 63.153 62.972 0.181 RESID 93 (V): CB 32.154 32.154 31.760 0.394 RESID 93 (V): H 7.073 7.073 7.627 -0.554 RESID 94 (K): N 128.366 128.366 128.082 0.284 RESID 94 (K): C 177.460 177.460 177.117 0.343 RESID 94 (K): CA 55.753 55.753 56.104 -0.351 RESID 94 (K): CB 32.332 32.332 30.482 1.850 RESID 94 (K): H 8.762 8.762 8.658 0.104 RESID 95 (G): N 112.528 112.528 111.065 1.463 RESID 95 (G): C 173.468 173.468 173.405 0.063 RESID 95 (G): CA 46.243 46.243 45.367 0.876 RESID 95 (G): H 8.673 8.673 8.185 0.488 RESID 96 (E): N 121.485 121.485 119.274 2.211 RESID 96 (E): HA 4.749 4.749 4.642 0.107 RESID 96 (E): C 174.583 174.583 174.413 0.170 RESID 96 (E): CA 55.821 55.821 54.745 1.076 RESID 96 (E): CB 31.410 31.410 33.104 -1.694 RESID 96 (E): H 8.297 8.297 7.676 0.621 RESID 97 (V): N 120.501 120.501 112.946 7.555 RESID 97 (V): HA 4.665 4.665 4.616 0.049 RESID 97 (V): C 173.047 173.047 173.955 -0.908 RESID 97 (V): CA 60.114 60.114 60.178 -0.064 RESID 97 (V): CB 35.184 35.184 35.532 -0.348 RESID 97 (V): H 9.096 9.096 8.027 1.069 RESID 98 (T): N 125.019 125.019 114.493 10.526 RESID 98 (T): HA 4.076 4.076 4.948 -0.872 RESID 98 (T): C 173.807 173.807 173.966 -0.159 RESID 98 (T): CA 61.735 61.735 60.492 1.243 RESID 98 (T): CB 69.531 69.531 70.837 -1.306 RESID 98 (T): H 9.352 9.352 8.118 1.234 RESID 99 (I): N 128.383 128.383 122.607 5.776 RESID 99 (I): HA 4.661 4.661 4.824 -0.163 RESID 99 (I): C 174.614 174.614 174.370 0.244 RESID 99 (I): CA 58.258 58.258 59.126 -0.868 RESID 99 (I): CB 38.528 38.528 38.340 0.188 RESID 99 (I): H 9.329 9.329 8.392 0.937 RESID 100 (H): N 128.279 128.279 127.479 0.800 RESID 100 (H): HA 4.948 4.948 5.139 -0.191 RESID 100 (H): C 174.787 174.787 174.845 -0.058 RESID 100 (H): CA 54.620 54.620 54.551 0.069 RESID 100 (H): H 8.647 8.647 8.588 0.059 RESID 101 (Y): N 121.320 121.320 121.815 -0.495 RESID 101 (Y): HA 5.947 5.947 5.515 0.432 RESID 101 (Y): C 173.769 173.769 173.009 0.760 RESID 101 (Y): CA 55.669 55.669 56.030 -0.361 RESID 101 (Y): CB 42.195 42.195 40.896 1.299 RESID 101 (Y): H 8.414 8.414 9.073 -0.659 RESID 102 (N): N 116.679 116.679 116.930 -0.251 RESID 102 (N): HA 5.335 5.335 5.395 -0.060 RESID 102 (N): C 175.406 175.406 174.027 1.379 RESID 102 (N): CA 51.961 51.961 51.904 0.057 RESID 102 (N): CB 41.800 41.800 43.705 -1.905 RESID 102 (N): H 9.282 9.282 9.087 0.195 RESID 103 (K): N 124.129 124.129 120.490 3.639 RESID 103 (K): C 176.678 176.678 175.983 0.695 RESID 103 (K): CA 55.006 55.006 55.239 -0.233 RESID 103 (K): H 8.949 8.949 8.456 0.493 RESID 104 (L): N 127.043 127.043 120.520 6.523 RESID 104 (L): HA 4.425 4.425 3.934 0.491 RESID 104 (L): CA 55.060 55.060 56.222 -1.162 RESID 104 (L): CB 42.559 42.559 41.153 1.406 RESID 104 (L): H 9.150 9.150 8.746 0.404 RESID 105 (Q): HA 4.315 4.315 4.560 -0.245 RESID 105 (Q): C 175.070 175.070 174.135 0.935 RESID 105 (Q): CA 55.490 55.490 55.694 -0.204 RESID 105 (Q): CB 28.909 28.909 30.090 -1.181 RESID 106 (A): N 125.133 125.133 122.203 2.930 RESID 106 (A): HA 4.366 4.366 4.528 -0.162 RESID 106 (A): C 176.392 176.392 175.366 1.026 RESID 106 (A): CA 51.723 51.723 52.030 -0.307 RESID 106 (A): CB 20.185 20.185 20.211 -0.026 RESID 106 (A): H 8.226 8.226 7.667 0.559 RESID 107 (D): N 122.013 122.013 119.960 2.053 RESID 107 (D): HA 4.413 4.413 5.055 -0.642 RESID 107 (D): C 175.019 175.019 175.284 -0.265 RESID 107 (D): CA 55.642 55.642 52.258 3.385 RESID 107 (D): CB 41.266 41.266 41.705 -0.439 RESID 107 (D): H 8.429 8.429 8.340 0.089 RESID 108 (P): HA 4.207 4.207 3.999 0.208 RESID 108 (P): C 178.840 178.840 178.062 0.778 RESID 108 (P): CA 65.396 65.396 66.141 -0.745 RESID 108 (P): CB 32.181 32.181 31.855 0.326 RESID 109 (K): N 117.942 117.942 115.261 2.681 RESID 109 (K): HA 4.143 4.143 4.010 0.133 RESID 109 (K): C 178.099 178.099 178.907 -0.808 RESID 109 (K): CA 58.167 58.167 59.246 -1.079 RESID 109 (K): CB 31.649 31.649 31.338 0.311 RESID 109 (K): H 8.335 8.335 8.399 -0.064 RESID 110 (Q): N 119.159 119.159 118.037 1.122 RESID 110 (Q): HA 4.130 4.130 4.212 -0.082 RESID 110 (Q): C 178.298 178.298 178.144 0.154 RESID 110 (Q): CA 57.660 57.660 57.401 0.259 RESID 110 (Q): CB 28.720 28.720 28.251 0.469 RESID 110 (Q): H 7.985 7.985 7.986 -0.001 RESID 111 (L): N 120.490 120.490 121.248 -0.758 RESID 111 (L): HA 3.877 3.877 4.400 -0.523 RESID 111 (L): C 177.729 177.729 178.104 -0.375 RESID 111 (L): CA 57.049 57.049 57.249 -0.200 RESID 111 (L): CB 41.466 41.466 42.107 -0.641 RESID 111 (L): H 7.994 7.994 8.189 -0.195 RESID 112 (E): N 118.251 118.251 118.698 -0.447 RESID 112 (E): HA 3.972 3.972 4.007 -0.035 RESID 112 (E): C 178.402 178.402 178.389 0.013 RESID 112 (E): CA 59.056 59.056 59.155 -0.099 RESID 112 (E): CB 29.732 29.732 29.132 0.600 RESID 112 (E): H 7.760 7.760 8.177 -0.417 RESID 113 (V): N 117.229 117.229 119.677 -2.448 RESID 113 (V): HA 3.762 3.762 3.874 -0.112 RESID 113 (V): C 178.107 178.107 178.011 0.096 RESID 113 (V): CA 64.791 64.791 65.113 -0.322 RESID 113 (V): CB 32.149 32.149 31.919 0.230 RESID 113 (V): H 7.437 7.437 7.611 -0.174 RESID 114 (L): N 122.124 122.124 120.423 1.701 RESID 114 (L): HA 4.033 4.033 4.197 -0.164 RESID 114 (L): C 178.506 178.506 177.539 0.967 RESID 114 (L): CA 57.243 57.243 56.923 0.320 RESID 114 (L): CB 42.028 42.028 40.763 1.265 RESID 114 (L): H 7.765 7.765 7.423 0.342 RESID 115 (F): N 115.346 115.346 117.116 -1.770 RESID 115 (F): HA 4.224 4.224 4.074 0.150 RESID 115 (F): C 175.621 175.621 176.314 -0.693 RESID 115 (F): CA 57.537 57.537 58.200 -0.663 RESID 115 (F): CB 38.057 38.057 39.269 -1.212 RESID 115 (F): H 7.805 7.805 7.621 0.184 RESID 116 (Q): N 119.021 119.021 119.216 -0.195 RESID 116 (Q): HA 4.407 4.407 4.179 0.228 RESID 116 (Q): C 176.402 176.402 175.386 1.016 RESID 116 (Q): CA 55.521 55.521 56.206 -0.685 RESID 116 (Q): CB 29.170 29.170 26.857 2.313 RESID 116 (Q): H 7.974 7.974 7.462 0.512 RESID 117 (G): N 108.868 108.868 107.133 1.735 RESID 117 (G): CA 45.124 45.124 45.830 -0.706 RESID 117 (G): H 8.195 8.195 8.090 0.105 RESID 118 (P): HA 4.490 4.490 4.120 0.370 RESID 118 (P): C 176.001 176.001 176.418 -0.417 RESID 118 (P): CA 63.523 63.523 64.919 -1.396 RESID 118 (P): CB 32.078 32.078 30.218 1.861 RESID 119 (Q): N 126.950 126.950 116.142 10.808 RESID 119 (Q): C 181.211 181.211 176.708 4.503 RESID 119 (Q): CA 57.416 57.416 58.199 -0.783 RESID 119 (Q): H 8.079 8.079 8.335 -0.256 RESID 123 (R): C 174.608 174.608 176.439 -1.831 RESID 123 (R): CA 55.099 55.099 58.157 -3.058 RESID 124 (H): N 122.212 122.212 120.567 1.645 RESID 124 (H): HA 4.718 4.718 4.415 0.303 RESID 124 (H): C 176.040 176.040 174.039 2.001 RESID 124 (H): CA 54.213 54.213 54.355 -0.142 RESID 124 (H): CB 31.164 31.164 28.215 2.949 RESID 124 (H): H 7.640 7.640 8.322 -0.682 RESID 125 (W): C 176.168 176.168 175.174 0.994 RESID 126 (L): N 121.893 121.893 122.410 -0.517 RESID 126 (L): HA 4.869 4.869 4.641 0.228 RESID 126 (L): CA 54.151 54.151 54.536 -0.385 RESID 126 (L): CB 45.144 45.144 43.464 1.680 RESID 126 (L): H 8.606 8.606 8.798 -0.192 RESID 127 (K): N 125.850 125.850 124.341 1.509 RESID 127 (K): HA 4.203 4.203 5.100 -0.897 RESID 127 (K): C 175.564 175.564 174.448 1.116 RESID 127 (K): CA 57.252 57.252 55.162 2.090 RESID 127 (K): CB 33.406 33.406 35.232 -1.826 RESID 127 (K): H 8.647 8.647 8.320 0.327 N HA C CA CB H RESID 16 (G): -0.057 ----- -1.019 0.145 ----- 0.568 RESID 17 (I): 5.084 0.061 -1.259 -0.800 1.195 0.296 RESID 18 (P): ----- ----- 0.157 -0.861 0.504 ----- RESID 19 (V): 3.550 0.212 0.486 -0.211 2.219 0.640 RESID 20 (P): ----- 0.332 1.282 0.580 0.349 ----- RESID 21 (G): -2.179 ----- -0.014 0.460 ----- -0.331 RESID 22 (K): -2.438 -1.193 -0.002 -0.230 -0.418 0.265 RESID 23 (V): 2.496 0.190 -3.016 -0.341 -0.311 0.375 RESID 24 (T): 4.981 0.584 -0.546 0.669 1.588 0.469 RESID 25 (L): -0.451 -0.040 -0.474 -0.548 2.093 1.325 RESID 26 (Q): 5.565 -0.097 -0.434 0.259 -2.223 0.281 RESID 27 (K): -2.164 -0.118 0.504 -1.008 1.806 -0.170 RESID 28 (D): -1.394 -0.087 0.681 -0.779 -1.408 0.257 RESID 29 (A): -4.576 0.111 0.472 -0.134 -0.376 -0.328 RESID 30 (Q): 0.787 0.126 -0.309 -0.070 -0.730 0.443 RESID 31 (N): -1.209 -0.090 0.906 0.388 -0.518 0.362 RESID 32 (L): 8.367 0.074 2.057 0.247 0.488 0.808 RESID 33 (I): 0.237 0.156 -0.513 1.284 -0.614 3.062 RESID 34 (G): 2.574 ----- -0.263 0.875 ----- 1.311 RESID 35 (I): -2.305 0.336 1.070 0.187 -0.793 0.677 RESID 36 (S): -0.863 -0.975 1.476 -1.541 1.055 0.100 RESID 37 (I): -4.809 ----- -0.651 0.229 -0.620 1.312 RESID 38 (G): 1.028 ----- ----- -0.608 ----- 1.297 RESID 39 (G): 1.957 ----- -1.020 ----- ----- -0.322 RESID 40 (G): 0.474 ----- 0.530 2.583 ----- 0.457 RESID 41 (A): 0.378 0.027 ----- 0.326 1.624 0.342 RESID 43 (Y): ----- 0.356 ----- -2.050 -0.662 ----- RESID 44 (C): 4.712 0.586 ----- -0.071 3.018 -0.309 RESID 45 (P): ----- -0.059 ----- 0.505 -0.548 ----- RESID 46 (C): 4.781 ----- -0.714 2.327 -1.267 0.319 RESID 47 (L): 8.729 -0.114 0.497 -2.420 1.735 0.217 RESID 48 (Y): 0.260 0.116 0.206 0.712 4.979 1.714 RESID 49 (I): -5.715 0.029 2.111 1.526 -0.804 0.424 RESID 50 (V): ----- -0.299 -1.359 -1.660 -0.462 ----- RESID 51 (Q): -0.316 -0.337 -0.076 0.128 -0.057 -0.773 RESID 52 (V): 1.757 -0.292 1.859 2.021 -1.733 0.340 RESID 53 (F): 4.359 -0.297 0.119 0.207 -0.046 0.491 RESID 54 (D): 6.134 -0.423 0.693 0.309 -1.277 0.403 RESID 55 (N): -2.735 -0.576 -0.992 1.546 -2.395 1.092 RESID 56 (T): -2.308 0.568 ----- 0.976 -1.022 -0.396 RESID 57 (P): ----- 0.198 2.249 0.478 1.697 ----- RESID 58 (A): -2.610 0.015 1.172 0.010 0.765 1.067 RESID 59 (A): 2.355 -0.044 0.008 0.273 0.873 0.255 RESID 60 (L): -0.260 -0.181 0.755 -0.780 0.026 0.133 RESID 61 (D): -0.465 -0.185 0.053 3.118 3.208 -0.196 RESID 62 (G): -5.125 ----- -0.096 0.485 ----- -0.804 RESID 63 (T): 5.653 0.114 2.070 3.419 1.606 0.531 RESID 64 (V): -0.041 -0.335 -0.828 0.878 2.114 0.901 RESID 65 (A): 0.425 -0.066 -1.425 0.151 2.733 1.410 RESID 66 (A): -2.234 -0.352 0.212 -0.332 0.442 -0.005 RESID 67 (G): -0.361 ----- -0.305 0.087 ----- 1.295 RESID 68 (D): -1.199 -0.151 0.331 1.271 -1.754 0.184 RESID 69 (E): 2.070 ----- 0.841 -0.076 2.277 -0.672 RESID 70 (I): -2.236 0.131 -1.502 -0.995 2.241 -0.591 RESID 71 (T): -7.800 -0.041 2.215 -0.619 -0.074 0.206 RESID 72 (G): 3.244 ----- -0.841 1.026 ----- 0.200 RESID 73 (V): 0.650 ----- 0.010 1.750 2.153 -0.127 RESID 74 (N): 3.533 0.237 -0.317 0.037 -1.125 1.266 RESID 75 (G): 1.315 ----- 0.267 0.245 ----- 0.996 RESID 76 (R): 0.379 -0.175 0.093 0.269 -1.132 -0.345 RESID 77 (S): 0.065 -0.134 0.465 -0.403 0.119 -0.119 RESID 78 (I): -4.232 0.196 -1.885 -2.609 -0.545 -0.625 RESID 79 (K): 1.509 -0.130 0.524 0.414 -0.193 -0.440 RESID 80 (G): 7.062 ----- -0.235 -0.328 ----- 0.802 RESID 81 (K): 0.588 -0.605 2.344 -0.182 0.363 -0.069 RESID 82 (T): -2.542 -0.066 0.494 -0.242 -0.663 1.021 RESID 83 (K): -4.999 -0.071 -0.868 0.471 -0.265 0.262 RESID 84 (V): -1.334 -0.089 0.707 0.606 0.477 -0.567 RESID 85 (E): 1.494 -0.158 1.083 -0.042 0.637 -0.028 RESID 86 (V): 2.678 -0.082 -0.464 0.650 0.552 -0.048 RESID 87 (A): -0.321 0.039 0.499 0.223 0.239 0.660 RESID 88 (K): -1.518 -0.106 ----- 0.467 -0.337 0.497 RESID 89 (M): 1.716 -0.142 0.133 1.158 1.742 -0.527 RESID 90 (I): 1.355 -0.347 0.971 2.417 1.269 0.749 RESID 91 (Q): 2.369 -0.445 0.319 1.489 -0.103 0.786 RESID 92 (E): -5.697 -0.172 0.398 0.695 -0.393 0.194 RESID 93 (V): -1.349 0.053 0.302 0.181 0.394 -0.554 RESID 94 (K): 0.284 ----- 0.343 -0.351 1.850 0.104 RESID 95 (G): 1.463 ----- 0.063 0.876 ----- 0.488 RESID 96 (E): 2.211 0.107 0.170 1.076 -1.694 0.621 RESID 97 (V): 7.555 0.049 -0.908 -0.064 -0.348 1.069 RESID 98 (T): 10.526 -0.872 -0.159 1.243 -1.306 1.234 RESID 99 (I): 5.776 -0.163 0.244 -0.868 0.188 0.937 RESID 100 (H): 0.800 -0.191 -0.058 0.069 ----- 0.059 RESID 101 (Y): -0.495 0.432 0.760 -0.361 1.299 -0.659 RESID 102 (N): -0.251 -0.060 1.379 0.057 -1.905 0.195 RESID 103 (K): 3.639 ----- 0.695 -0.233 ----- 0.493 RESID 104 (L): 6.523 0.491 ----- -1.162 1.406 0.404 RESID 105 (Q): ----- -0.245 0.935 -0.204 -1.181 ----- RESID 106 (A): 2.930 -0.162 1.026 -0.307 -0.026 0.559 RESID 107 (D): 2.053 -0.642 -0.265 3.385 -0.439 0.089 RESID 108 (P): ----- 0.208 0.778 -0.745 0.326 ----- RESID 109 (K): 2.681 0.133 -0.808 -1.079 0.311 -0.064 RESID 110 (Q): 1.122 -0.082 0.154 0.259 0.469 -0.001 RESID 111 (L): -0.758 -0.523 -0.375 -0.200 -0.641 -0.195 RESID 112 (E): -0.447 -0.035 0.013 -0.099 0.600 -0.417 RESID 113 (V): -2.448 -0.112 0.096 -0.322 0.230 -0.174 RESID 114 (L): 1.701 -0.164 0.967 0.320 1.265 0.342 RESID 115 (F): -1.770 0.150 -0.693 -0.663 -1.212 0.184 RESID 116 (Q): -0.195 0.228 1.016 -0.685 2.313 0.512 RESID 117 (G): 1.735 ----- ----- -0.706 ----- 0.105 RESID 118 (P): ----- 0.370 -0.417 -1.396 1.861 ----- RESID 119 (Q): 10.808 ----- 4.503 -0.783 ----- -0.256 RESID 123 (R): ----- ----- -1.831 -3.058 ----- ----- RESID 124 (H): 1.645 0.303 2.001 -0.142 2.949 -0.682 RESID 125 (W): ----- ----- 0.994 ----- ----- ----- RESID 126 (L): -0.517 0.228 ----- -0.385 1.680 -0.192 RESID 127 (K): 1.509 -0.897 1.116 2.090 -1.826 0.327 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 97 Average Difference: -0.896 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 109 Average Difference: 0.041 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 99 Average Difference: -0.244 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 107 Average Difference: -0.158 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 91 Average Difference: -0.329 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 97 Average Difference: -0.307 +/- 0.634 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.288 0.937 RESID 15 (P): CA 63.508 63.508 63.361 0.147 RESID 15 (P): CB 32.090 32.090 32.262 -0.172 RESID 16 (G): N 108.829 108.829 106.824 2.005 RESID 16 (G): C 173.398 173.398 172.808 0.590 RESID 16 (G): CA 45.128 45.128 44.803 0.325 RESID 16 (G): H 8.489 8.489 8.094 0.395 RESID 17 (I): N 121.763 121.763 119.859 1.904 RESID 17 (I): HA 4.554 4.554 4.852 -0.298 RESID 17 (I): C 174.332 174.332 174.472 -0.140 RESID 17 (I): CA 58.245 58.245 57.802 0.443 RESID 17 (I): CB 38.762 38.762 38.742 0.020 RESID 17 (I): H 8.014 8.014 8.062 -0.047 RESID 18 (P): C 176.437 176.437 175.576 0.861 RESID 18 (P): CA 62.667 62.667 64.524 -1.857 RESID 18 (P): CB 32.469 32.469 31.971 0.498 RESID 19 (V): N 123.849 123.849 115.599 8.250 RESID 19 (V): HA 4.550 4.550 4.611 -0.061 RESID 19 (V): C 174.453 174.453 173.426 1.027 RESID 19 (V): CA 59.846 59.846 58.391 1.455 RESID 19 (V): CB 33.510 33.510 33.202 0.308 RESID 19 (V): H 8.754 8.754 7.594 1.160 RESID 20 (P): HA 5.338 5.338 5.420 -0.082 RESID 20 (P): C 177.585 177.585 177.015 0.570 RESID 20 (P): CA 62.406 62.406 62.016 0.390 RESID 20 (P): CB 32.891 32.891 31.225 1.666 RESID 21 (G): N 108.426 108.426 112.879 -4.453 RESID 21 (G): C 171.443 171.443 171.628 -0.185 RESID 21 (G): CA 44.581 44.581 43.257 1.324 RESID 21 (G): H 8.258 8.258 8.823 -0.565 RESID 22 (K): N 117.372 117.372 121.344 -3.972 RESID 22 (K): HA 4.039 4.039 5.254 -1.215 RESID 22 (K): C 174.463 174.463 174.338 0.125 RESID 22 (K): CA 55.263 55.263 54.038 1.225 RESID 22 (K): CB 35.227 35.227 35.028 0.199 RESID 22 (K): H 8.175 8.175 7.893 0.282 RESID 23 (V): N 120.387 120.387 121.996 -1.609 RESID 23 (V): HA 4.708 4.708 4.429 0.279 RESID 23 (V): C 171.873 171.873 173.859 -1.986 RESID 23 (V): CA 59.866 59.866 60.826 -0.960 RESID 23 (V): CB 35.269 35.269 36.209 -0.940 RESID 23 (V): H 8.862 8.862 8.603 0.259 RESID 24 (T): N 125.797 125.797 122.285 3.512 RESID 24 (T): HA 5.121 5.121 4.954 0.167 RESID 24 (T): C 173.407 173.407 173.189 0.218 RESID 24 (T): CA 62.115 62.115 60.277 1.838 RESID 24 (T): CB 69.606 69.606 69.576 0.030 RESID 24 (T): H 8.859 8.859 8.320 0.539 RESID 25 (L): N 127.960 127.960 126.843 1.117 RESID 25 (L): HA 4.809 4.809 4.868 -0.059 RESID 25 (L): C 175.029 175.029 175.140 -0.111 RESID 25 (L): CA 52.623 52.623 52.554 0.069 RESID 25 (L): CB 46.242 46.242 45.332 0.910 RESID 25 (L): H 9.258 9.258 8.358 0.900 RESID 26 (Q): N 120.858 120.858 117.319 3.539 RESID 26 (Q): HA 4.482 4.482 4.580 -0.098 RESID 26 (Q): C 174.515 174.515 175.431 -0.916 RESID 26 (Q): CA 54.576 54.576 54.082 0.494 RESID 26 (Q): CB 29.516 29.516 31.824 -2.308 RESID 26 (Q): H 8.530 8.530 8.344 0.186 RESID 27 (K): N 119.583 119.583 121.404 -1.821 RESID 27 (K): HA 4.180 4.180 4.295 -0.115 RESID 27 (K): C 177.468 177.468 176.848 0.620 RESID 27 (K): CA 55.956 55.956 56.712 -0.756 RESID 27 (K): CB 34.099 34.099 32.296 1.803 RESID 27 (K): H 8.099 8.099 8.269 -0.170 RESID 28 (D): N 121.439 121.439 122.571 -1.132 RESID 28 (D): HA 4.590 4.590 4.564 0.026 RESID 28 (D): C 178.392 178.392 177.931 0.461 RESID 28 (D): CA 52.426 52.426 53.999 -1.573 RESID 28 (D): CB 41.377 41.377 42.464 -1.087 RESID 28 (D): H 8.888 8.888 8.656 0.232 RESID 29 (A): N 119.578 119.578 123.637 -4.059 RESID 29 (A): HA 4.188 4.188 4.090 0.098 RESID 29 (A): C 178.763 178.763 178.281 0.482 RESID 29 (A): CA 54.434 54.434 54.481 -0.048 RESID 29 (A): CB 18.293 18.293 18.750 -0.457 RESID 29 (A): H 8.392 8.392 8.638 -0.246 RESID 30 (Q): N 117.564 117.564 117.815 -0.251 RESID 30 (Q): HA 4.399 4.399 4.380 0.019 RESID 30 (Q): C 175.168 175.168 175.433 -0.265 RESID 30 (Q): CA 55.339 55.339 54.894 0.445 RESID 30 (Q): CB 28.589 28.589 29.100 -0.511 RESID 30 (Q): H 8.353 8.353 7.897 0.456 RESID 31 (N): N 115.365 115.365 115.103 0.262 RESID 31 (N): HA 4.315 4.315 4.361 -0.046 RESID 31 (N): C 174.043 174.043 173.149 0.894 RESID 31 (N): CA 54.303 54.303 54.814 -0.511 RESID 31 (N): CB 37.610 37.610 37.500 0.110 RESID 31 (N): H 8.521 8.521 8.268 0.253 RESID 32 (L): N 118.660 118.660 111.488 7.172 RESID 32 (L): HA 4.900 4.900 4.937 -0.037 RESID 32 (L): C 178.117 178.117 177.465 0.652 RESID 32 (L): CA 53.957 53.957 53.223 0.734 RESID 32 (L): CB 44.774 44.774 43.739 1.035 RESID 32 (L): H 8.155 8.155 7.298 0.857 RESID 33 (I): N 116.785 116.785 115.596 1.189 RESID 33 (I): HA 4.674 4.674 4.456 0.218 RESID 33 (I): C 176.185 176.185 176.526 -0.341 RESID 33 (I): CA 62.602 62.602 61.209 1.393 RESID 33 (I): CB 39.016 39.016 39.666 -0.650 RESID 33 (I): H 11.488 11.488 8.297 3.191 RESID 34 (G): N 111.234 111.234 108.474 2.760 RESID 34 (G): C 173.993 173.993 174.259 -0.266 RESID 34 (G): CA 45.980 45.980 45.113 0.867 RESID 34 (G): H 9.854 9.854 8.530 1.324 RESID 35 (I): N 111.117 111.117 113.323 -2.206 RESID 35 (I): HA 5.535 5.535 5.323 0.212 RESID 35 (I): C 175.033 175.033 173.935 1.098 RESID 35 (I): CA 58.415 58.415 58.036 0.379 RESID 35 (I): CB 41.577 41.577 42.508 -0.931 RESID 35 (I): H 7.835 7.835 7.086 0.749 RESID 36 (S): N 114.908 114.908 115.436 -0.528 RESID 36 (S): HA 4.232 4.232 5.284 -1.052 RESID 36 (S): C 174.735 174.735 172.756 1.979 RESID 36 (S): CA 56.121 56.121 57.337 -1.216 RESID 36 (S): CB 66.097 66.097 65.290 0.807 RESID 36 (S): H 8.623 8.623 8.333 0.290 RESID 37 (I): N 117.739 117.739 125.427 -7.688 RESID 37 (I): C 174.340 174.340 174.719 -0.379 RESID 37 (I): CA 59.123 59.123 59.932 -0.809 RESID 37 (I): CB 41.637 41.637 42.239 -0.602 RESID 37 (I): H 9.130 9.130 8.406 0.724 RESID 38 (G): N 108.069 108.069 113.989 -5.920 RESID 38 (G): CA 44.112 44.112 44.865 -0.753 RESID 38 (G): H 8.841 8.841 9.098 -0.257 RESID 39 (G): N 109.016 109.016 109.059 -0.043 RESID 39 (G): C 173.956 173.956 174.457 -0.501 RESID 39 (G): H 8.187 8.187 8.272 -0.085 RESID 40 (G): N 111.783 111.783 111.884 -0.101 RESID 40 (G): C 174.255 174.255 172.538 1.717 RESID 40 (G): CA 47.098 47.098 44.847 2.251 RESID 40 (G): H 8.275 8.275 7.484 0.791 RESID 41 (A): N 123.128 123.128 121.526 1.602 RESID 41 (A): HA 4.559 4.559 4.557 0.002 RESID 41 (A): CA 51.073 51.073 52.444 -1.371 RESID 41 (A): CB 21.926 21.926 20.558 1.368 RESID 41 (A): H 8.012 8.012 8.445 -0.433 RESID 43 (Y): HA 4.549 4.549 4.214 0.335 RESID 43 (Y): CA 57.147 57.147 59.834 -2.687 RESID 43 (Y): CB 37.495 37.495 37.410 0.085 RESID 44 (C): N 119.332 119.332 114.621 4.711 RESID 44 (C): HA 4.859 4.859 4.170 0.689 RESID 44 (C): CA 57.406 57.406 58.804 -1.398 RESID 44 (C): CB 27.673 27.673 26.033 1.640 RESID 44 (C): H 7.504 7.504 8.367 -0.863 RESID 45 (P): HA 4.413 4.413 4.545 -0.132 RESID 45 (P): CA 64.885 64.885 64.015 0.870 RESID 45 (P): CB 32.318 32.318 32.820 -0.502 RESID 46 (C): N 117.327 117.327 113.080 4.247 RESID 46 (C): C 172.064 172.064 173.575 -1.511 RESID 46 (C): CA 60.066 60.066 58.150 1.916 RESID 46 (C): CB 28.715 28.715 31.262 -2.547 RESID 46 (C): H 7.973 7.973 8.090 -0.117 RESID 47 (L): N 124.270 124.270 116.225 8.045 RESID 47 (L): HA 4.928 4.928 4.413 0.515 RESID 47 (L): C 175.076 175.076 176.768 -1.692 RESID 47 (L): CA 53.278 53.278 56.065 -2.787 RESID 47 (L): CB 44.321 44.321 41.928 2.393 RESID 47 (L): H 8.629 8.629 8.490 0.139 RESID 48 (Y): N 119.326 119.326 116.172 3.154 RESID 48 (Y): HA 5.255 5.255 4.036 1.219 RESID 48 (Y): C 175.766 175.766 175.540 0.226 RESID 48 (Y): CA 56.696 56.696 61.720 -5.024 RESID 48 (Y): CB 42.590 42.590 37.038 5.552 RESID 48 (Y): H 8.761 8.761 7.296 1.465 RESID 49 (I): N 120.259 120.259 122.031 -1.772 RESID 49 (I): HA 4.215 4.215 4.204 0.011 RESID 49 (I): C 177.429 177.429 176.323 1.106 RESID 49 (I): CA 62.456 62.456 61.755 0.701 RESID 49 (I): CB 37.352 37.352 37.257 0.095 RESID 49 (I): H 8.959 8.959 7.827 1.132 RESID 50 (V): HA 3.937 3.937 3.922 0.015 RESID 50 (V): C 174.408 174.408 175.173 -0.765 RESID 50 (V): CA 62.259 62.259 63.306 -1.047 RESID 50 (V): CB 31.584 31.584 32.221 -0.637 RESID 51 (Q): N 116.821 116.821 118.421 -1.600 RESID 51 (Q): HA 4.103 4.103 4.319 -0.216 RESID 51 (Q): C 172.856 172.856 173.018 -0.162 RESID 51 (Q): CA 55.127 55.127 54.703 0.424 RESID 51 (Q): CB 32.376 32.376 32.272 0.104 RESID 51 (Q): H 6.967 6.967 7.318 -0.351 RESID 52 (V): N 123.482 123.482 122.132 1.350 RESID 52 (V): HA 4.277 4.277 4.774 -0.497 RESID 52 (V): C 176.198 176.198 174.307 1.891 RESID 52 (V): CA 61.574 61.574 59.578 1.996 RESID 52 (V): CB 32.875 32.875 34.679 -1.804 RESID 52 (V): H 8.447 8.447 8.077 0.370 RESID 53 (F): N 128.296 128.296 123.492 4.804 RESID 53 (F): HA 4.400 4.400 4.692 -0.292 RESID 53 (F): C 175.299 175.299 175.052 0.247 RESID 53 (F): CA 58.494 58.494 58.271 0.223 RESID 53 (F): CB 39.561 39.561 39.855 -0.294 RESID 53 (F): H 8.707 8.707 8.365 0.342 RESID 54 (D): N 122.696 122.696 115.786 6.910 RESID 54 (D): HA 4.272 4.272 4.655 -0.383 RESID 54 (D): C 176.837 176.837 176.115 0.722 RESID 54 (D): CA 55.291 55.291 54.921 0.370 RESID 54 (D): CB 41.093 41.093 42.361 -1.268 RESID 54 (D): H 8.901 8.901 8.484 0.417 RESID 55 (N): N 113.923 113.923 116.633 -2.710 RESID 55 (N): HA 4.258 4.258 4.837 -0.579 RESID 55 (N): C 173.714 173.714 174.766 -1.052 RESID 55 (N): CA 54.958 54.958 53.545 1.413 RESID 55 (N): CB 37.150 37.150 39.569 -2.420 RESID 55 (N): H 9.319 9.319 8.287 1.032 RESID 56 (T): N 108.020 108.020 110.551 -2.531 RESID 56 (T): HA 5.377 5.377 5.065 0.312 RESID 56 (T): CA 59.712 59.712 58.886 0.826 RESID 56 (T): CB 69.529 69.529 70.280 -0.751 RESID 56 (T): H 7.149 7.149 7.489 -0.340 RESID 57 (P): HA 4.304 4.304 4.065 0.239 RESID 57 (P): C 180.141 180.141 177.900 2.241 RESID 57 (P): CA 66.090 66.090 65.649 0.441 RESID 57 (P): CB 33.194 33.194 31.482 1.712 RESID 58 (A): N 116.854 116.854 119.305 -2.451 RESID 58 (A): HA 4.035 4.035 4.001 0.034 RESID 58 (A): C 180.647 180.647 179.383 1.264 RESID 58 (A): CA 55.195 55.195 55.144 0.051 RESID 58 (A): CB 18.880 18.880 18.089 0.791 RESID 58 (A): H 8.938 8.938 7.802 1.136 RESID 59 (A): N 123.250 123.250 121.049 2.201 RESID 59 (A): HA 4.030 4.030 4.062 -0.032 RESID 59 (A): C 179.852 179.852 179.771 0.081 RESID 59 (A): CA 54.939 54.939 54.633 0.306 RESID 59 (A): CB 19.688 19.688 18.802 0.886 RESID 59 (A): H 7.658 7.658 7.405 0.253 RESID 60 (L): N 118.654 118.654 118.233 0.421 RESID 60 (L): HA 4.026 4.026 4.174 -0.148 RESID 60 (L): C 179.238 179.238 178.248 0.990 RESID 60 (L): CA 57.261 57.261 57.791 -0.530 RESID 60 (L): CB 41.445 41.445 41.650 -0.205 RESID 60 (L): H 8.636 8.636 8.471 0.165 RESID 61 (D): N 117.382 117.382 119.000 -1.618 RESID 61 (D): HA 4.421 4.421 4.616 -0.195 RESID 61 (D): C 177.668 177.668 177.646 0.022 RESID 61 (D): CA 57.087 57.087 54.511 2.576 RESID 61 (D): CB 44.478 44.478 41.619 2.859 RESID 61 (D): H 7.665 7.665 7.726 -0.061 RESID 62 (G): N 103.228 103.228 107.668 -4.440 RESID 62 (G): C 174.776 174.776 175.134 -0.358 RESID 62 (G): CA 46.533 46.533 45.662 0.871 RESID 62 (G): H 7.216 7.216 7.847 -0.631 RESID 63 (T): N 117.230 117.230 113.532 3.698 RESID 63 (T): HA 3.907 3.907 3.894 0.013 RESID 63 (T): C 175.961 175.961 174.824 1.137 RESID 63 (T): CA 66.478 66.478 63.369 3.109 RESID 63 (T): CB 68.268 68.268 68.288 -0.020 RESID 63 (T): H 8.319 8.319 7.593 0.726 RESID 64 (V): N 113.826 113.826 116.278 -2.452 RESID 64 (V): HA 3.950 3.950 3.993 -0.043 RESID 64 (V): C 173.883 173.883 174.202 -0.319 RESID 64 (V): CA 60.708 60.708 59.419 1.289 RESID 64 (V): CB 33.079 33.079 29.313 3.766 RESID 64 (V): H 8.147 8.147 7.396 0.751 RESID 65 (A): N 123.521 123.521 124.124 -0.603 RESID 65 (A): HA 4.414 4.414 4.351 0.063 RESID 65 (A): C 175.247 175.247 176.703 -1.456 RESID 65 (A): CA 50.440 50.440 50.656 -0.216 RESID 65 (A): CB 23.266 23.266 20.736 2.530 RESID 65 (A): H 8.633 8.633 7.095 1.538 RESID 66 (A): N 120.818 120.818 122.709 -1.891 RESID 66 (A): HA 3.720 3.720 3.799 -0.079 RESID 66 (A): C 178.411 178.411 178.118 0.293 RESID 66 (A): CA 53.016 53.016 53.073 -0.057 RESID 66 (A): CB 17.840 17.840 17.543 0.297 RESID 66 (A): H 8.451 8.451 8.382 0.069 RESID 67 (G): N 112.260 112.260 113.696 -1.436 RESID 67 (G): C 173.296 173.296 173.619 -0.323 RESID 67 (G): CA 45.025 45.025 44.639 0.386 RESID 67 (G): H 9.600 9.600 8.312 1.288 RESID 68 (D): N 121.293 121.293 122.041 -0.748 RESID 68 (D): HA 4.861 4.861 4.755 0.106 RESID 68 (D): C 174.937 174.937 174.579 0.358 RESID 68 (D): CA 55.641 55.641 54.512 1.129 RESID 68 (D): CB 40.696 40.696 42.639 -1.943 RESID 68 (D): H 8.043 8.043 7.771 0.272 RESID 69 (E): N 122.814 122.814 123.085 -0.271 RESID 69 (E): C 177.202 177.202 176.247 0.955 RESID 69 (E): CA 54.472 54.472 54.795 -0.323 RESID 69 (E): CB 32.800 32.800 30.010 2.790 RESID 69 (E): H 8.455 8.455 8.228 0.227 RESID 70 (I): N 125.862 125.862 125.674 0.188 RESID 70 (I): HA 4.526 4.526 4.244 0.282 RESID 70 (I): C 175.035 175.035 176.150 -1.115 RESID 70 (I): CA 60.918 60.918 61.215 -0.297 RESID 70 (I): CB 39.236 39.236 37.062 2.175 RESID 70 (I): H 8.619 8.619 8.348 0.271 RESID 71 (T): N 115.507 115.507 118.173 -2.666 RESID 71 (T): HA 4.513 4.513 4.229 0.284 RESID 71 (T): C 176.425 176.425 173.664 2.761 RESID 71 (T): CA 61.158 61.158 61.640 -0.482 RESID 71 (T): CB 69.604 69.604 71.109 -1.505 RESID 71 (T): H 9.242 9.242 8.913 0.329 RESID 72 (G): N 111.789 111.789 108.824 2.965 RESID 72 (G): C 170.981 170.981 171.213 -0.232 RESID 72 (G): CA 46.554 46.554 45.751 0.803 RESID 72 (G): H 7.883 7.883 7.529 0.354 RESID 73 (V): N 119.277 119.277 119.802 -0.525 RESID 73 (V): C 175.951 175.951 175.348 0.603 RESID 73 (V): CA 60.982 60.982 58.909 2.073 RESID 73 (V): CB 36.197 36.197 34.657 1.540 RESID 73 (V): H 8.424 8.424 8.839 -0.415 RESID 74 (N): N 127.731 127.731 127.432 0.299 RESID 74 (N): HA 4.520 4.520 4.473 0.047 RESID 74 (N): C 174.878 174.878 175.278 -0.400 RESID 74 (N): CA 54.418 54.418 54.718 -0.300 RESID 74 (N): CB 36.655 36.655 37.411 -0.756 RESID 74 (N): H 10.384 10.384 9.669 0.715 RESID 75 (G): N 104.633 104.633 102.074 2.559 RESID 75 (G): C 173.610 173.610 173.694 -0.084 RESID 75 (G): CA 45.261 45.261 44.841 0.420 RESID 75 (G): H 8.926 8.926 8.821 0.105 RESID 76 (R): N 120.451 120.451 121.979 -1.528 RESID 76 (R): HA 4.501 4.501 4.653 -0.152 RESID 76 (R): C 175.085 175.085 175.866 -0.781 RESID 76 (R): CA 54.252 54.252 54.006 0.246 RESID 76 (R): CB 31.482 31.482 31.172 0.310 RESID 76 (R): H 7.753 7.753 8.054 -0.301 RESID 77 (S): N 116.586 116.586 121.095 -4.509 RESID 77 (S): HA 4.483 4.483 4.521 -0.038 RESID 77 (S): C 176.953 176.953 175.517 1.436 RESID 77 (S): CA 58.292 58.292 58.420 -0.129 RESID 77 (S): CB 63.643 63.643 63.759 -0.116 RESID 77 (S): H 8.555 8.555 9.019 -0.464 RESID 78 (I): N 116.618 116.618 120.473 -3.855 RESID 78 (I): HA 4.420 4.420 4.235 0.185 RESID 78 (I): C 175.072 175.072 177.356 -2.284 RESID 78 (I): CA 59.122 59.122 61.884 -2.762 RESID 78 (I): CB 36.758 36.758 37.323 -0.565 RESID 78 (I): H 7.599 7.599 8.210 -0.611 RESID 79 (K): N 123.287 123.287 121.861 1.426 RESID 79 (K): HA 4.049 4.049 4.156 -0.107 RESID 79 (K): C 178.333 178.333 177.901 0.432 RESID 79 (K): CA 58.321 58.321 58.555 -0.234 RESID 79 (K): CB 31.635 31.635 32.256 -0.621 RESID 79 (K): H 7.898 7.898 8.573 -0.675 RESID 80 (G): N 114.933 114.933 107.126 7.807 RESID 80 (G): C 174.385 174.385 174.832 -0.447 RESID 80 (G): CA 45.518 45.518 46.111 -0.593 RESID 80 (G): H 8.999 8.999 8.248 0.751 RESID 81 (K): N 119.403 119.403 119.710 -0.307 RESID 81 (K): HA 4.043 4.043 4.514 -0.471 RESID 81 (K): C 177.064 177.064 175.749 1.315 RESID 81 (K): CA 54.722 54.722 55.220 -0.498 RESID 81 (K): CB 33.560 33.560 33.178 0.382 RESID 81 (K): H 7.845 7.845 7.831 0.014 RESID 82 (T): N 112.066 112.066 115.531 -3.465 RESID 82 (T): HA 4.666 4.666 4.532 0.134 RESID 82 (T): C 175.955 175.955 174.970 0.985 RESID 82 (T): CA 60.438 60.438 61.423 -0.985 RESID 82 (T): CB 71.629 71.629 72.385 -0.756 RESID 82 (T): H 9.153 9.153 7.941 1.212 RESID 83 (K): N 118.730 118.730 125.068 -6.338 RESID 83 (K): HA 3.870 3.870 3.962 -0.092 RESID 83 (K): C 177.464 177.464 178.375 -0.911 RESID 83 (K): CA 60.357 60.357 59.825 0.532 RESID 83 (K): CB 31.350 31.350 31.664 -0.314 RESID 83 (K): H 8.969 8.969 8.800 0.169 RESID 84 (V): N 117.444 117.444 118.810 -1.366 RESID 84 (V): HA 3.633 3.633 3.810 -0.177 RESID 84 (V): C 178.315 178.315 177.724 0.591 RESID 84 (V): CA 66.079 66.079 65.582 0.497 RESID 84 (V): CB 32.091 32.091 31.067 1.024 RESID 84 (V): H 7.631 7.631 8.211 -0.580 RESID 85 (E): N 120.890 120.890 119.305 1.585 RESID 85 (E): HA 3.964 3.964 4.105 -0.141 RESID 85 (E): C 179.971 179.971 178.945 1.026 RESID 85 (E): CA 59.316 59.316 59.661 -0.345 RESID 85 (E): CB 30.355 30.355 29.566 0.789 RESID 85 (E): H 7.617 7.617 7.630 -0.013 RESID 86 (V): N 121.246 121.246 118.393 2.853 RESID 86 (V): HA 3.630 3.630 3.815 -0.185 RESID 86 (V): C 177.217 177.217 177.559 -0.342 RESID 86 (V): CA 66.678 66.678 65.762 0.916 RESID 86 (V): CB 31.307 31.307 30.614 0.693 RESID 86 (V): H 8.368 8.368 8.291 0.077 RESID 87 (A): N 122.148 122.148 122.829 -0.681 RESID 87 (A): HA 3.947 3.947 3.921 0.026 RESID 87 (A): C 179.545 179.545 179.338 0.207 RESID 87 (A): CA 55.851 55.851 55.481 0.370 RESID 87 (A): CB 18.491 18.491 17.948 0.543 RESID 87 (A): H 8.577 8.577 8.037 0.540 RESID 88 (K): N 117.733 117.733 119.166 -1.433 RESID 88 (K): HA 4.051 4.051 3.985 0.066 RESID 88 (K): CA 59.393 59.393 59.441 -0.047 RESID 88 (K): CB 32.058 32.058 32.316 -0.258 RESID 88 (K): H 7.854 7.854 7.502 0.352 RESID 89 (M): N 117.676 117.676 118.200 -0.524 RESID 89 (M): HA 4.048 4.048 4.068 -0.020 RESID 89 (M): C 178.791 178.791 178.857 -0.066 RESID 89 (M): CA 59.128 59.128 59.465 -0.338 RESID 89 (M): CB 33.801 33.801 32.582 1.219 RESID 89 (M): H 7.759 7.759 8.163 -0.404 RESID 90 (I): N 117.305 117.305 120.080 -2.775 RESID 90 (I): HA 3.590 3.590 3.691 -0.101 RESID 90 (I): C 178.658 178.658 178.156 0.502 RESID 90 (I): CA 65.482 65.482 65.559 -0.077 RESID 90 (I): CB 38.845 38.845 37.637 1.208 RESID 90 (I): H 7.972 7.972 8.308 -0.336 RESID 91 (Q): N 120.935 120.935 118.833 2.102 RESID 91 (Q): HA 3.998 3.998 4.186 -0.188 RESID 91 (Q): C 178.274 178.274 178.202 0.072 RESID 91 (Q): CA 59.151 59.151 57.486 1.665 RESID 91 (Q): CB 28.934 28.934 28.239 0.695 RESID 91 (Q): H 8.826 8.826 8.297 0.529 RESID 92 (E): N 115.213 115.213 119.721 -4.508 RESID 92 (E): HA 4.061 4.061 4.236 -0.175 RESID 92 (E): C 176.824 176.824 178.690 -1.866 RESID 92 (E): CA 58.006 58.006 58.363 -0.357 RESID 92 (E): CB 29.890 29.890 30.114 -0.224 RESID 92 (E): H 8.020 8.020 8.314 -0.294 RESID 93 (V): N 119.047 119.047 118.623 0.424 RESID 93 (V): HA 3.930 3.930 4.087 -0.157 RESID 93 (V): C 176.016 176.016 174.898 1.118 RESID 93 (V): CA 63.153 63.153 61.029 2.124 RESID 93 (V): CB 32.154 32.154 29.639 2.515 RESID 93 (V): H 7.073 7.073 7.843 -0.770 RESID 94 (K): N 128.366 128.366 122.319 6.047 RESID 94 (K): C 177.460 177.460 177.397 0.063 RESID 94 (K): CA 55.753 55.753 57.858 -2.106 RESID 94 (K): CB 32.332 32.332 31.943 0.389 RESID 94 (K): H 8.762 8.762 8.078 0.684 RESID 95 (G): N 112.528 112.528 111.323 1.205 RESID 95 (G): C 173.468 173.468 173.459 0.009 RESID 95 (G): CA 46.243 46.243 45.017 1.226 RESID 95 (G): H 8.673 8.673 9.029 -0.356 RESID 96 (E): N 121.485 121.485 119.645 1.840 RESID 96 (E): HA 4.749 4.749 5.110 -0.361 RESID 96 (E): C 174.583 174.583 174.408 0.175 RESID 96 (E): CA 55.821 55.821 54.795 1.026 RESID 96 (E): CB 31.410 31.410 33.959 -2.549 RESID 96 (E): H 8.297 8.297 7.772 0.525 RESID 97 (V): N 120.501 120.501 115.746 4.755 RESID 97 (V): HA 4.665 4.665 4.683 -0.018 RESID 97 (V): C 173.047 173.047 174.393 -1.346 RESID 97 (V): CA 60.114 60.114 60.216 -0.102 RESID 97 (V): CB 35.184 35.184 35.712 -0.527 RESID 97 (V): H 9.096 9.096 9.069 0.027 RESID 98 (T): N 125.019 125.019 121.944 3.075 RESID 98 (T): HA 4.076 4.076 5.086 -1.010 RESID 98 (T): C 173.807 173.807 173.537 0.270 RESID 98 (T): CA 61.735 61.735 61.865 -0.130 RESID 98 (T): CB 69.531 69.531 70.247 -0.716 RESID 98 (T): H 9.352 9.352 8.835 0.517 RESID 99 (I): N 128.383 128.383 124.449 3.934 RESID 99 (I): HA 4.661 4.661 4.728 -0.067 RESID 99 (I): C 174.614 174.614 174.336 0.278 RESID 99 (I): CA 58.258 58.258 59.093 -0.835 RESID 99 (I): CB 38.528 38.528 38.703 -0.175 RESID 99 (I): H 9.329 9.329 9.086 0.243 RESID 100 (H): N 128.279 128.279 126.536 1.743 RESID 100 (H): HA 4.948 4.948 5.586 -0.638 RESID 100 (H): C 174.787 174.787 174.879 -0.092 RESID 100 (H): CA 54.620 54.620 54.363 0.257 RESID 100 (H): H 8.647 8.647 8.949 -0.302 RESID 101 (Y): N 121.320 121.320 122.423 -1.103 RESID 101 (Y): HA 5.947 5.947 5.347 0.600 RESID 101 (Y): C 173.769 173.769 173.225 0.544 RESID 101 (Y): CA 55.669 55.669 55.599 0.070 RESID 101 (Y): CB 42.195 42.195 40.975 1.220 RESID 101 (Y): H 8.414 8.414 9.033 -0.619 RESID 102 (N): N 116.679 116.679 118.229 -1.550 RESID 102 (N): HA 5.335 5.335 5.506 -0.171 RESID 102 (N): C 175.406 175.406 174.568 0.838 RESID 102 (N): CA 51.961 51.961 51.421 0.540 RESID 102 (N): CB 41.800 41.800 43.113 -1.313 RESID 102 (N): H 9.282 9.282 9.022 0.260 RESID 103 (K): N 124.129 124.129 119.960 4.169 RESID 103 (K): C 176.678 176.678 177.041 -0.363 RESID 103 (K): CA 55.006 55.006 54.310 0.696 RESID 103 (K): H 8.949 8.949 8.449 0.500 RESID 104 (L): N 127.043 127.043 116.576 10.467 RESID 104 (L): HA 4.425 4.425 4.014 0.411 RESID 104 (L): CA 55.060 55.060 55.623 -0.563 RESID 104 (L): CB 42.559 42.559 39.407 3.152 RESID 104 (L): H 9.150 9.150 8.510 0.640 RESID 105 (Q): HA 4.315 4.315 4.266 0.049 RESID 105 (Q): C 175.070 175.070 174.774 0.296 RESID 105 (Q): CA 55.490 55.490 55.969 -0.479 RESID 105 (Q): CB 28.909 28.909 27.661 1.248 RESID 106 (A): N 125.133 125.133 122.892 2.241 RESID 106 (A): HA 4.366 4.366 4.532 -0.167 RESID 106 (A): C 176.392 176.392 174.950 1.442 RESID 106 (A): CA 51.723 51.723 51.608 0.115 RESID 106 (A): CB 20.185 20.185 21.563 -1.378 RESID 106 (A): H 8.226 8.226 8.102 0.124 RESID 107 (D): N 122.013 122.013 118.682 3.331 RESID 107 (D): HA 4.413 4.413 5.069 -0.656 RESID 107 (D): C 175.019 175.019 175.120 -0.101 RESID 107 (D): CA 55.642 55.642 52.698 2.944 RESID 107 (D): CB 41.266 41.266 42.298 -1.032 RESID 107 (D): H 8.429 8.429 8.475 -0.046 RESID 108 (P): HA 4.207 4.207 4.075 0.132 RESID 108 (P): C 178.840 178.840 178.325 0.515 RESID 108 (P): CA 65.396 65.396 66.351 -0.955 RESID 108 (P): CB 32.181 32.181 31.628 0.553 RESID 109 (K): N 117.942 117.942 115.177 2.765 RESID 109 (K): HA 4.143 4.143 4.055 0.088 RESID 109 (K): C 178.099 178.099 179.034 -0.935 RESID 109 (K): CA 58.167 58.167 59.105 -0.938 RESID 109 (K): CB 31.649 31.649 31.489 0.160 RESID 109 (K): H 8.335 8.335 8.331 0.004 RESID 110 (Q): N 119.159 119.159 118.028 1.131 RESID 110 (Q): HA 4.130 4.130 4.429 -0.299 RESID 110 (Q): C 178.298 178.298 178.017 0.281 RESID 110 (Q): CA 57.660 57.660 56.938 0.722 RESID 110 (Q): CB 28.720 28.720 29.001 -0.281 RESID 110 (Q): H 7.985 7.985 8.097 -0.112 RESID 111 (L): N 120.490 120.490 122.121 -1.631 RESID 111 (L): HA 3.877 3.877 4.243 -0.366 RESID 111 (L): C 177.729 177.729 178.365 -0.636 RESID 111 (L): CA 57.049 57.049 57.766 -0.717 RESID 111 (L): CB 41.466 41.466 41.861 -0.395 RESID 111 (L): H 7.994 7.994 8.534 -0.540 RESID 112 (E): N 118.251 118.251 118.976 -0.725 RESID 112 (E): HA 3.972 3.972 4.145 -0.173 RESID 112 (E): C 178.402 178.402 178.939 -0.537 RESID 112 (E): CA 59.056 59.056 59.356 -0.300 RESID 112 (E): CB 29.732 29.732 28.967 0.765 RESID 112 (E): H 7.760 7.760 8.073 -0.313 RESID 113 (V): N 117.229 117.229 120.749 -3.520 RESID 113 (V): HA 3.762 3.762 3.759 0.003 RESID 113 (V): C 178.107 178.107 177.589 0.518 RESID 113 (V): CA 64.791 64.791 66.516 -1.725 RESID 113 (V): CB 32.149 32.149 31.699 0.450 RESID 113 (V): H 7.437 7.437 7.390 0.047 RESID 114 (L): N 122.124 122.124 117.858 4.266 RESID 114 (L): HA 4.033 4.033 4.175 -0.142 RESID 114 (L): C 178.506 178.506 178.995 -0.489 RESID 114 (L): CA 57.243 57.243 57.028 0.215 RESID 114 (L): CB 42.028 42.028 41.885 0.144 RESID 114 (L): H 7.765 7.765 7.546 0.219 RESID 115 (F): N 115.346 115.346 120.367 -5.021 RESID 115 (F): HA 4.224 4.224 4.258 -0.034 RESID 115 (F): C 175.621 175.621 177.063 -1.442 RESID 115 (F): CA 57.537 57.537 60.698 -3.161 RESID 115 (F): CB 38.057 38.057 39.314 -1.257 RESID 115 (F): H 7.805 7.805 7.909 -0.104 RESID 116 (Q): N 119.021 119.021 118.525 0.496 RESID 116 (Q): HA 4.407 4.407 4.210 0.197 RESID 116 (Q): C 176.402 176.402 175.878 0.524 RESID 116 (Q): CA 55.521 55.521 56.455 -0.934 RESID 116 (Q): CB 29.170 29.170 30.922 -1.752 RESID 116 (Q): H 7.974 7.974 7.908 0.066 RESID 117 (G): N 108.868 108.868 107.591 1.277 RESID 117 (G): CA 45.124 45.124 44.691 0.433 RESID 117 (G): H 8.195 8.195 8.175 0.020 RESID 118 (P): HA 4.490 4.490 4.335 0.155 RESID 118 (P): C 176.001 176.001 176.420 -0.419 RESID 118 (P): CA 63.523 63.523 64.174 -0.651 RESID 118 (P): CB 32.078 32.078 32.284 -0.206 RESID 119 (Q): N 126.950 126.950 115.210 11.740 RESID 119 (Q): C 181.211 181.211 173.691 7.520 RESID 119 (Q): CA 57.416 57.416 54.614 2.801 RESID 119 (Q): H 8.079 8.079 7.748 0.331 RESID 123 (R): C 174.608 174.608 174.670 -0.062 RESID 123 (R): CA 55.099 55.099 55.976 -0.877 RESID 124 (H): N 122.212 122.212 121.624 0.588 RESID 124 (H): HA 4.718 4.718 4.470 0.248 RESID 124 (H): C 176.040 176.040 173.096 2.944 RESID 124 (H): CA 54.213 54.213 54.171 0.042 RESID 124 (H): CB 31.164 31.164 30.347 0.817 RESID 124 (H): H 7.640 7.640 8.294 -0.654 RESID 125 (W): C 176.168 176.168 174.240 1.928 RESID 126 (L): N 121.893 121.893 116.641 5.252 RESID 126 (L): HA 4.869 4.869 4.855 0.014 RESID 126 (L): CA 54.151 54.151 53.670 0.481 RESID 126 (L): CB 45.144 45.144 44.076 1.068 RESID 126 (L): H 8.606 8.606 8.922 -0.316 RESID 127 (K): N 125.850 125.850 120.742 5.108 RESID 127 (K): HA 4.203 4.203 5.004 -0.801 RESID 127 (K): C 175.564 175.564 175.228 0.336 RESID 127 (K): CA 57.252 57.252 55.763 1.489 RESID 127 (K): CB 33.406 33.406 33.439 -0.033 RESID 127 (K): H 8.647 8.647 8.403 0.244 N HA C CA CB H RESID 16 (G): 2.005 ----- 0.590 0.325 ----- 0.395 RESID 17 (I): 1.904 -0.298 -0.140 0.443 0.020 -0.047 RESID 18 (P): ----- ----- 0.861 -1.857 0.498 ----- RESID 19 (V): 8.250 -0.061 1.027 1.455 0.308 1.160 RESID 20 (P): ----- -0.082 0.570 0.390 1.666 ----- RESID 21 (G): -4.453 ----- -0.185 1.324 ----- -0.565 RESID 22 (K): -3.972 -1.215 0.125 1.225 0.199 0.282 RESID 23 (V): -1.609 0.279 -1.986 -0.960 -0.940 0.259 RESID 24 (T): 3.512 0.167 0.218 1.838 0.030 0.539 RESID 25 (L): 1.117 -0.059 -0.111 0.069 0.910 0.900 RESID 26 (Q): 3.539 -0.098 -0.916 0.494 -2.308 0.186 RESID 27 (K): -1.821 -0.115 0.620 -0.756 1.803 -0.170 RESID 28 (D): -1.132 0.026 0.461 -1.573 -1.087 0.232 RESID 29 (A): -4.059 0.098 0.482 -0.048 -0.457 -0.246 RESID 30 (Q): -0.251 0.019 -0.265 0.445 -0.511 0.456 RESID 31 (N): 0.262 -0.046 0.894 -0.511 0.110 0.253 RESID 32 (L): 7.172 -0.037 0.652 0.734 1.035 0.857 RESID 33 (I): 1.189 0.218 -0.341 1.393 -0.650 3.191 RESID 34 (G): 2.760 ----- -0.266 0.867 ----- 1.324 RESID 35 (I): -2.206 0.212 1.098 0.379 -0.931 0.749 RESID 36 (S): -0.528 -1.052 1.979 -1.216 0.807 0.290 RESID 37 (I): -7.688 ----- -0.379 -0.809 -0.602 0.724 RESID 38 (G): -5.920 ----- ----- -0.753 ----- -0.257 RESID 39 (G): -0.043 ----- -0.501 ----- ----- -0.085 RESID 40 (G): -0.101 ----- 1.717 2.251 ----- 0.791 RESID 41 (A): 1.602 0.002 ----- -1.371 1.368 -0.433 RESID 43 (Y): ----- 0.335 ----- -2.687 0.085 ----- RESID 44 (C): 4.711 0.689 ----- -1.398 1.640 -0.863 RESID 45 (P): ----- -0.132 ----- 0.870 -0.502 ----- RESID 46 (C): 4.247 ----- -1.511 1.916 -2.547 -0.117 RESID 47 (L): 8.045 0.515 -1.692 -2.787 2.393 0.139 RESID 48 (Y): 3.154 1.219 0.226 -5.024 5.552 1.465 RESID 49 (I): -1.772 0.011 1.106 0.701 0.095 1.132 RESID 50 (V): ----- 0.015 -0.765 -1.047 -0.637 ----- RESID 51 (Q): -1.600 -0.216 -0.162 0.424 0.104 -0.351 RESID 52 (V): 1.350 -0.497 1.891 1.996 -1.804 0.370 RESID 53 (F): 4.804 -0.292 0.247 0.223 -0.294 0.342 RESID 54 (D): 6.910 -0.383 0.722 0.370 -1.268 0.417 RESID 55 (N): -2.710 -0.579 -1.052 1.413 -2.420 1.032 RESID 56 (T): -2.531 0.312 ----- 0.826 -0.751 -0.340 RESID 57 (P): ----- 0.239 2.241 0.441 1.712 ----- RESID 58 (A): -2.451 0.034 1.264 0.051 0.791 1.136 RESID 59 (A): 2.201 -0.032 0.081 0.306 0.886 0.253 RESID 60 (L): 0.421 -0.148 0.990 -0.530 -0.205 0.165 RESID 61 (D): -1.618 -0.195 0.022 2.576 2.859 -0.061 RESID 62 (G): -4.440 ----- -0.358 0.871 ----- -0.631 RESID 63 (T): 3.698 0.013 1.137 3.109 -0.020 0.726 RESID 64 (V): -2.452 -0.043 -0.319 1.289 3.766 0.751 RESID 65 (A): -0.603 0.063 -1.456 -0.216 2.530 1.538 RESID 66 (A): -1.891 -0.079 0.293 -0.057 0.297 0.069 RESID 67 (G): -1.436 ----- -0.323 0.386 ----- 1.288 RESID 68 (D): -0.748 0.106 0.358 1.129 -1.943 0.272 RESID 69 (E): -0.271 ----- 0.955 -0.323 2.790 0.227 RESID 70 (I): 0.188 0.282 -1.115 -0.297 2.175 0.271 RESID 71 (T): -2.666 0.284 2.761 -0.482 -1.505 0.329 RESID 72 (G): 2.965 ----- -0.232 0.803 ----- 0.354 RESID 73 (V): -0.525 ----- 0.603 2.073 1.540 -0.415 RESID 74 (N): 0.299 0.047 -0.400 -0.300 -0.756 0.715 RESID 75 (G): 2.559 ----- -0.084 0.420 ----- 0.105 RESID 76 (R): -1.528 -0.152 -0.781 0.246 0.310 -0.301 RESID 77 (S): -4.509 -0.038 1.436 -0.129 -0.116 -0.464 RESID 78 (I): -3.855 0.185 -2.284 -2.762 -0.565 -0.611 RESID 79 (K): 1.426 -0.107 0.432 -0.234 -0.621 -0.675 RESID 80 (G): 7.807 ----- -0.447 -0.593 ----- 0.751 RESID 81 (K): -0.307 -0.471 1.315 -0.498 0.382 0.014 RESID 82 (T): -3.465 0.134 0.985 -0.985 -0.756 1.212 RESID 83 (K): -6.338 -0.092 -0.911 0.532 -0.314 0.169 RESID 84 (V): -1.366 -0.177 0.591 0.497 1.024 -0.580 RESID 85 (E): 1.585 -0.141 1.026 -0.345 0.789 -0.013 RESID 86 (V): 2.853 -0.185 -0.342 0.916 0.693 0.077 RESID 87 (A): -0.681 0.026 0.207 0.370 0.543 0.540 RESID 88 (K): -1.433 0.066 ----- -0.047 -0.258 0.352 RESID 89 (M): -0.524 -0.020 -0.066 -0.338 1.219 -0.404 RESID 90 (I): -2.775 -0.101 0.502 -0.077 1.208 -0.336 RESID 91 (Q): 2.102 -0.188 0.072 1.665 0.695 0.529 RESID 92 (E): -4.508 -0.175 -1.866 -0.357 -0.224 -0.294 RESID 93 (V): 0.424 -0.157 1.118 2.124 2.515 -0.770 RESID 94 (K): 6.047 ----- 0.063 -2.106 0.389 0.684 RESID 95 (G): 1.205 ----- 0.009 1.226 ----- -0.356 RESID 96 (E): 1.840 -0.361 0.175 1.026 -2.549 0.525 RESID 97 (V): 4.755 -0.018 -1.346 -0.102 -0.527 0.027 RESID 98 (T): 3.075 -1.010 0.270 -0.130 -0.716 0.517 RESID 99 (I): 3.934 -0.067 0.278 -0.835 -0.175 0.243 RESID 100 (H): 1.743 -0.638 -0.092 0.257 ----- -0.302 RESID 101 (Y): -1.103 0.600 0.544 0.070 1.220 -0.619 RESID 102 (N): -1.550 -0.171 0.838 0.540 -1.313 0.260 RESID 103 (K): 4.169 ----- -0.363 0.696 ----- 0.500 RESID 104 (L): 10.467 0.411 ----- -0.563 3.152 0.640 RESID 105 (Q): ----- 0.049 0.296 -0.479 1.248 ----- RESID 106 (A): 2.241 -0.167 1.442 0.115 -1.378 0.124 RESID 107 (D): 3.331 -0.656 -0.101 2.944 -1.032 -0.046 RESID 108 (P): ----- 0.132 0.515 -0.955 0.553 ----- RESID 109 (K): 2.765 0.088 -0.935 -0.938 0.160 0.004 RESID 110 (Q): 1.131 -0.299 0.281 0.722 -0.281 -0.112 RESID 111 (L): -1.631 -0.366 -0.636 -0.717 -0.395 -0.540 RESID 112 (E): -0.725 -0.173 -0.537 -0.300 0.765 -0.313 RESID 113 (V): -3.520 0.003 0.518 -1.725 0.450 0.047 RESID 114 (L): 4.266 -0.142 -0.489 0.215 0.144 0.219 RESID 115 (F): -5.021 -0.034 -1.442 -3.161 -1.257 -0.104 RESID 116 (Q): 0.496 0.197 0.524 -0.934 -1.752 0.066 RESID 117 (G): 1.277 ----- ----- 0.433 ----- 0.020 RESID 118 (P): ----- 0.155 -0.419 -0.651 -0.206 ----- RESID 119 (Q): 11.740 ----- 7.520 2.801 ----- 0.331 RESID 123 (R): ----- ----- -0.062 -0.877 ----- ----- RESID 124 (H): 0.588 0.248 2.944 0.042 0.817 -0.654 RESID 125 (W): ----- ----- 1.928 ----- ----- ----- RESID 126 (L): 5.252 0.014 ----- 0.481 1.068 -0.316 RESID 127 (K): 5.108 -0.801 0.336 1.489 -0.033 0.244 DATA CS_STAT_INFO N RMS: 3.681 ppm Count: 97 Average Difference: -0.661 +/- 3.640 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 109 Average Difference: 0.013 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 99 Average Difference: -0.259 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 107 Average Difference: -0.089 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 91 Average Difference: -0.226 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 97 Average Difference: -0.220 +/- 0.615 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.191 0.034 RESID 15 (P): CA 63.508 63.508 62.283 1.225 RESID 15 (P): CB 32.090 32.090 30.251 1.839 RESID 16 (G): N 108.829 108.829 112.265 -3.436 RESID 16 (G): C 173.398 173.398 174.689 -1.291 RESID 16 (G): CA 45.128 45.128 44.987 0.141 RESID 16 (G): H 8.489 8.489 8.047 0.442 RESID 17 (I): N 121.763 121.763 119.672 2.091 RESID 17 (I): HA 4.554 4.554 4.333 0.221 RESID 17 (I): C 174.332 174.332 175.865 -1.533 RESID 17 (I): CA 58.245 58.245 58.943 -0.698 RESID 17 (I): CB 38.762 38.762 37.539 1.223 RESID 17 (I): H 8.014 8.014 7.888 0.126 RESID 18 (P): C 176.437 176.437 176.318 0.119 RESID 18 (P): CA 62.667 62.667 64.428 -1.761 RESID 18 (P): CB 32.469 32.469 31.918 0.551 RESID 19 (V): N 123.849 123.849 112.919 10.930 RESID 19 (V): HA 4.550 4.550 4.618 -0.068 RESID 19 (V): C 174.453 174.453 172.999 1.454 RESID 19 (V): CA 59.846 59.846 58.180 1.666 RESID 19 (V): CB 33.510 33.510 33.345 0.165 RESID 19 (V): H 8.754 8.754 7.441 1.313 RESID 20 (P): HA 5.338 5.338 4.663 0.675 RESID 20 (P): C 177.585 177.585 176.642 0.943 RESID 20 (P): CA 62.406 62.406 62.783 -0.377 RESID 20 (P): CB 32.891 32.891 31.400 1.491 RESID 21 (G): N 108.426 108.426 112.808 -4.382 RESID 21 (G): C 171.443 171.443 172.289 -0.846 RESID 21 (G): CA 44.581 44.581 44.464 0.117 RESID 21 (G): H 8.258 8.258 8.746 -0.488 RESID 22 (K): N 117.372 117.372 126.336 -8.964 RESID 22 (K): HA 4.039 4.039 5.280 -1.241 RESID 22 (K): C 174.463 174.463 175.802 -1.339 RESID 22 (K): CA 55.263 55.263 55.151 0.112 RESID 22 (K): CB 35.227 35.227 34.445 0.782 RESID 22 (K): H 8.175 8.175 8.218 -0.043 RESID 23 (V): N 120.387 120.387 119.934 0.453 RESID 23 (V): HA 4.708 4.708 4.599 0.109 RESID 23 (V): C 171.873 171.873 174.303 -2.430 RESID 23 (V): CA 59.866 59.866 59.739 0.127 RESID 23 (V): CB 35.269 35.269 35.339 -0.070 RESID 23 (V): H 8.862 8.862 7.991 0.871 RESID 24 (T): N 125.797 125.797 119.081 6.716 RESID 24 (T): HA 5.121 5.121 4.741 0.380 RESID 24 (T): C 173.407 173.407 173.424 -0.017 RESID 24 (T): CA 62.115 62.115 60.092 2.023 RESID 24 (T): CB 69.606 69.606 69.755 -0.149 RESID 24 (T): H 8.859 8.859 8.294 0.565 RESID 25 (L): N 127.960 127.960 126.836 1.124 RESID 25 (L): HA 4.809 4.809 4.835 -0.026 RESID 25 (L): C 175.029 175.029 175.244 -0.215 RESID 25 (L): CA 52.623 52.623 52.287 0.336 RESID 25 (L): CB 46.242 46.242 45.257 0.985 RESID 25 (L): H 9.258 9.258 8.141 1.117 RESID 26 (Q): N 120.858 120.858 117.674 3.184 RESID 26 (Q): HA 4.482 4.482 4.553 -0.071 RESID 26 (Q): C 174.515 174.515 174.834 -0.319 RESID 26 (Q): CA 54.576 54.576 54.195 0.381 RESID 26 (Q): CB 29.516 29.516 31.866 -2.350 RESID 26 (Q): H 8.530 8.530 8.305 0.225 RESID 27 (K): N 119.583 119.583 122.524 -2.941 RESID 27 (K): HA 4.180 4.180 4.199 -0.019 RESID 27 (K): C 177.468 177.468 176.964 0.504 RESID 27 (K): CA 55.956 55.956 57.011 -1.056 RESID 27 (K): CB 34.099 34.099 32.587 1.512 RESID 27 (K): H 8.099 8.099 8.113 -0.014 RESID 28 (D): N 121.439 121.439 122.256 -0.817 RESID 28 (D): HA 4.590 4.590 4.639 -0.049 RESID 28 (D): C 178.392 178.392 178.151 0.241 RESID 28 (D): CA 52.426 52.426 54.286 -1.860 RESID 28 (D): CB 41.377 41.377 42.535 -1.158 RESID 28 (D): H 8.888 8.888 8.544 0.344 RESID 29 (A): N 119.578 119.578 122.612 -3.034 RESID 29 (A): HA 4.188 4.188 4.157 0.031 RESID 29 (A): C 178.763 178.763 178.301 0.462 RESID 29 (A): CA 54.434 54.434 54.443 -0.009 RESID 29 (A): CB 18.293 18.293 18.594 -0.301 RESID 29 (A): H 8.392 8.392 8.595 -0.203 RESID 30 (Q): N 117.564 117.564 117.616 -0.052 RESID 30 (Q): HA 4.399 4.399 4.326 0.073 RESID 30 (Q): C 175.168 175.168 175.673 -0.505 RESID 30 (Q): CA 55.339 55.339 54.932 0.407 RESID 30 (Q): CB 28.589 28.589 29.151 -0.562 RESID 30 (Q): H 8.353 8.353 7.971 0.382 RESID 31 (N): N 115.365 115.365 115.401 -0.036 RESID 31 (N): HA 4.315 4.315 4.381 -0.066 RESID 31 (N): C 174.043 174.043 173.031 1.012 RESID 31 (N): CA 54.303 54.303 54.610 -0.307 RESID 31 (N): CB 37.610 37.610 37.887 -0.277 RESID 31 (N): H 8.521 8.521 8.119 0.402 RESID 32 (L): N 118.660 118.660 113.857 4.803 RESID 32 (L): HA 4.900 4.900 4.958 -0.058 RESID 32 (L): C 178.117 178.117 176.698 1.419 RESID 32 (L): CA 53.957 53.957 53.989 -0.032 RESID 32 (L): CB 44.774 44.774 43.577 1.197 RESID 32 (L): H 8.155 8.155 7.357 0.797 RESID 33 (I): N 116.785 116.785 115.048 1.737 RESID 33 (I): HA 4.674 4.674 4.438 0.236 RESID 33 (I): C 176.185 176.185 176.208 -0.023 RESID 33 (I): CA 62.602 62.602 61.461 1.141 RESID 33 (I): CB 39.016 39.016 38.707 0.309 RESID 33 (I): H 11.488 11.488 8.190 3.298 RESID 34 (G): N 111.234 111.234 108.889 2.345 RESID 34 (G): C 173.993 173.993 173.579 0.414 RESID 34 (G): CA 45.980 45.980 45.403 0.577 RESID 34 (G): H 9.854 9.854 8.365 1.489 RESID 35 (I): N 111.117 111.117 113.432 -2.315 RESID 35 (I): HA 5.535 5.535 5.331 0.204 RESID 35 (I): C 175.033 175.033 173.992 1.041 RESID 35 (I): CA 58.415 58.415 57.952 0.463 RESID 35 (I): CB 41.577 41.577 41.665 -0.088 RESID 35 (I): H 7.835 7.835 8.220 -0.385 RESID 36 (S): N 114.908 114.908 115.908 -1.000 RESID 36 (S): HA 4.232 4.232 5.173 -0.941 RESID 36 (S): C 174.735 174.735 172.822 1.913 RESID 36 (S): CA 56.121 56.121 57.260 -1.139 RESID 36 (S): CB 66.097 66.097 65.777 0.320 RESID 36 (S): H 8.623 8.623 8.319 0.304 RESID 37 (I): N 117.739 117.739 124.359 -6.620 RESID 37 (I): C 174.340 174.340 175.235 -0.895 RESID 37 (I): CA 59.123 59.123 58.627 0.496 RESID 37 (I): CB 41.637 41.637 40.933 0.704 RESID 37 (I): H 9.130 9.130 8.738 0.393 RESID 38 (G): N 108.069 108.069 112.839 -4.770 RESID 38 (G): CA 44.112 44.112 45.711 -1.599 RESID 38 (G): H 8.841 8.841 8.911 -0.070 RESID 39 (G): N 109.016 109.016 107.576 1.440 RESID 39 (G): C 173.956 173.956 174.891 -0.935 RESID 39 (G): H 8.187 8.187 8.472 -0.285 RESID 40 (G): N 111.783 111.783 108.067 3.716 RESID 40 (G): C 174.255 174.255 173.162 1.093 RESID 40 (G): CA 47.098 47.098 45.413 1.685 RESID 40 (G): H 8.275 8.275 8.244 0.031 RESID 41 (A): N 123.128 123.128 121.611 1.517 RESID 41 (A): HA 4.559 4.559 4.573 -0.014 RESID 41 (A): CA 51.073 51.073 53.491 -2.418 RESID 41 (A): CB 21.926 21.926 19.813 2.113 RESID 41 (A): H 8.012 8.012 8.058 -0.046 RESID 43 (Y): HA 4.549 4.549 4.809 -0.260 RESID 43 (Y): CA 57.147 57.147 59.863 -2.716 RESID 43 (Y): CB 37.495 37.495 39.834 -2.339 RESID 44 (C): N 119.332 119.332 115.403 3.929 RESID 44 (C): HA 4.859 4.859 5.104 -0.245 RESID 44 (C): CA 57.406 57.406 56.805 0.601 RESID 44 (C): CB 27.673 27.673 27.473 0.200 RESID 44 (C): H 7.504 7.504 8.364 -0.860 RESID 45 (P): HA 4.413 4.413 4.822 -0.409 RESID 45 (P): CA 64.885 64.885 61.769 3.116 RESID 45 (P): CB 32.318 32.318 32.670 -0.352 RESID 46 (C): N 117.327 117.327 114.895 2.432 RESID 46 (C): C 172.064 172.064 175.966 -3.902 RESID 46 (C): CA 60.066 60.066 60.169 -0.103 RESID 46 (C): CB 28.715 28.715 27.699 1.016 RESID 46 (C): H 7.973 7.973 8.143 -0.170 RESID 47 (L): N 124.270 124.270 115.616 8.654 RESID 47 (L): HA 4.928 4.928 3.549 1.379 RESID 47 (L): C 175.076 175.076 177.159 -2.083 RESID 47 (L): CA 53.278 53.278 57.571 -4.293 RESID 47 (L): CB 44.321 44.321 39.803 4.518 RESID 47 (L): H 8.629 8.629 9.072 -0.443 RESID 48 (Y): N 119.326 119.326 112.841 6.485 RESID 48 (Y): HA 5.255 5.255 4.048 1.207 RESID 48 (Y): C 175.766 175.766 176.860 -1.094 RESID 48 (Y): CA 56.696 56.696 60.956 -4.260 RESID 48 (Y): CB 42.590 42.590 36.778 5.812 RESID 48 (Y): H 8.761 8.761 7.755 1.006 RESID 49 (I): N 120.259 120.259 122.290 -2.031 RESID 49 (I): HA 4.215 4.215 4.380 -0.165 RESID 49 (I): C 177.429 177.429 176.113 1.316 RESID 49 (I): CA 62.456 62.456 60.955 1.501 RESID 49 (I): CB 37.352 37.352 37.274 0.078 RESID 49 (I): H 8.959 8.959 7.968 0.991 RESID 50 (V): HA 3.937 3.937 3.766 0.171 RESID 50 (V): C 174.408 174.408 175.431 -1.023 RESID 50 (V): CA 62.259 62.259 62.516 -0.257 RESID 50 (V): CB 31.584 31.584 31.650 -0.066 RESID 51 (Q): N 116.821 116.821 117.668 -0.847 RESID 51 (Q): HA 4.103 4.103 4.329 -0.226 RESID 51 (Q): C 172.856 172.856 172.942 -0.086 RESID 51 (Q): CA 55.127 55.127 55.088 0.039 RESID 51 (Q): CB 32.376 32.376 32.204 0.172 RESID 51 (Q): H 6.967 6.967 7.313 -0.346 RESID 52 (V): N 123.482 123.482 121.392 2.090 RESID 52 (V): HA 4.277 4.277 4.672 -0.395 RESID 52 (V): C 176.198 176.198 174.333 1.865 RESID 52 (V): CA 61.574 61.574 59.823 1.751 RESID 52 (V): CB 32.875 32.875 34.964 -2.089 RESID 52 (V): H 8.447 8.447 8.014 0.433 RESID 53 (F): N 128.296 128.296 123.914 4.382 RESID 53 (F): HA 4.400 4.400 4.700 -0.300 RESID 53 (F): C 175.299 175.299 175.056 0.243 RESID 53 (F): CA 58.494 58.494 58.302 0.192 RESID 53 (F): CB 39.561 39.561 39.793 -0.232 RESID 53 (F): H 8.707 8.707 8.140 0.567 RESID 54 (D): N 122.696 122.696 115.797 6.899 RESID 54 (D): HA 4.272 4.272 4.672 -0.400 RESID 54 (D): C 176.837 176.837 176.041 0.796 RESID 54 (D): CA 55.291 55.291 55.005 0.286 RESID 54 (D): CB 41.093 41.093 42.488 -1.395 RESID 54 (D): H 8.901 8.901 8.434 0.467 RESID 55 (N): N 113.923 113.923 117.010 -3.087 RESID 55 (N): HA 4.258 4.258 4.825 -0.567 RESID 55 (N): C 173.714 173.714 174.594 -0.880 RESID 55 (N): CA 54.958 54.958 53.691 1.267 RESID 55 (N): CB 37.150 37.150 39.479 -2.329 RESID 55 (N): H 9.319 9.319 8.258 1.061 RESID 56 (T): N 108.020 108.020 111.375 -3.355 RESID 56 (T): HA 5.377 5.377 4.989 0.388 RESID 56 (T): CA 59.712 59.712 59.389 0.323 RESID 56 (T): CB 69.529 69.529 70.112 -0.583 RESID 56 (T): H 7.149 7.149 7.511 -0.362 RESID 57 (P): HA 4.304 4.304 4.100 0.204 RESID 57 (P): C 180.141 180.141 178.165 1.976 RESID 57 (P): CA 66.090 66.090 65.737 0.353 RESID 57 (P): CB 33.194 33.194 31.429 1.765 RESID 58 (A): N 116.854 116.854 119.996 -3.142 RESID 58 (A): HA 4.035 4.035 4.020 0.015 RESID 58 (A): C 180.647 180.647 179.459 1.188 RESID 58 (A): CA 55.195 55.195 55.245 -0.050 RESID 58 (A): CB 18.880 18.880 18.108 0.772 RESID 58 (A): H 8.938 8.938 7.795 1.143 RESID 59 (A): N 123.250 123.250 121.049 2.201 RESID 59 (A): HA 4.030 4.030 4.044 -0.014 RESID 59 (A): C 179.852 179.852 179.503 0.349 RESID 59 (A): CA 54.939 54.939 54.551 0.388 RESID 59 (A): CB 19.688 19.688 18.583 1.105 RESID 59 (A): H 7.658 7.658 7.457 0.201 RESID 60 (L): N 118.654 118.654 119.687 -1.033 RESID 60 (L): HA 4.026 4.026 4.123 -0.097 RESID 60 (L): C 179.238 179.238 178.661 0.577 RESID 60 (L): CA 57.261 57.261 58.154 -0.893 RESID 60 (L): CB 41.445 41.445 40.860 0.585 RESID 60 (L): H 8.636 8.636 8.458 0.178 RESID 61 (D): N 117.382 117.382 117.045 0.337 RESID 61 (D): HA 4.421 4.421 4.652 -0.231 RESID 61 (D): C 177.668 177.668 178.104 -0.436 RESID 61 (D): CA 57.087 57.087 54.883 2.204 RESID 61 (D): CB 44.478 44.478 41.809 2.670 RESID 61 (D): H 7.665 7.665 7.957 -0.292 RESID 62 (G): N 103.228 103.228 106.654 -3.426 RESID 62 (G): C 174.776 174.776 174.671 0.105 RESID 62 (G): CA 46.533 46.533 45.582 0.951 RESID 62 (G): H 7.216 7.216 8.386 -1.170 RESID 63 (T): N 117.230 117.230 114.301 2.929 RESID 63 (T): HA 3.907 3.907 3.858 0.049 RESID 63 (T): C 175.961 175.961 173.759 2.202 RESID 63 (T): CA 66.478 66.478 62.409 4.069 RESID 63 (T): CB 68.268 68.268 67.835 0.433 RESID 63 (T): H 8.319 8.319 7.612 0.707 RESID 64 (V): N 113.826 113.826 115.135 -1.309 RESID 64 (V): HA 3.950 3.950 4.583 -0.633 RESID 64 (V): C 173.883 173.883 174.915 -1.032 RESID 64 (V): CA 60.708 60.708 59.908 0.799 RESID 64 (V): CB 33.079 33.079 30.397 2.682 RESID 64 (V): H 8.147 8.147 7.439 0.708 RESID 65 (A): N 123.521 123.521 124.444 -0.923 RESID 65 (A): HA 4.414 4.414 4.435 -0.021 RESID 65 (A): C 175.247 175.247 176.942 -1.695 RESID 65 (A): CA 50.440 50.440 50.449 -0.009 RESID 65 (A): CB 23.266 23.266 20.541 2.725 RESID 65 (A): H 8.633 8.633 7.298 1.335 RESID 66 (A): N 120.818 120.818 122.283 -1.465 RESID 66 (A): HA 3.720 3.720 4.068 -0.348 RESID 66 (A): C 178.411 178.411 177.374 1.037 RESID 66 (A): CA 53.016 53.016 52.962 0.054 RESID 66 (A): CB 17.840 17.840 17.506 0.334 RESID 66 (A): H 8.451 8.451 8.584 -0.133 RESID 67 (G): N 112.260 112.260 111.179 1.081 RESID 67 (G): C 173.296 173.296 174.001 -0.705 RESID 67 (G): CA 45.025 45.025 44.770 0.255 RESID 67 (G): H 9.600 9.600 7.932 1.668 RESID 68 (D): N 121.293 121.293 122.547 -1.254 RESID 68 (D): HA 4.861 4.861 5.136 -0.275 RESID 68 (D): C 174.937 174.937 174.773 0.164 RESID 68 (D): CA 55.641 55.641 53.273 2.369 RESID 68 (D): CB 40.696 40.696 42.889 -2.193 RESID 68 (D): H 8.043 8.043 7.912 0.131 RESID 69 (E): N 122.814 122.814 117.841 4.973 RESID 69 (E): C 177.202 177.202 175.967 1.235 RESID 69 (E): CA 54.472 54.472 54.559 -0.087 RESID 69 (E): CB 32.800 32.800 33.507 -0.707 RESID 69 (E): H 8.455 8.455 8.153 0.301 RESID 70 (I): N 125.862 125.862 122.866 2.996 RESID 70 (I): HA 4.526 4.526 4.542 -0.016 RESID 70 (I): C 175.035 175.035 175.329 -0.294 RESID 70 (I): CA 60.918 60.918 59.200 1.718 RESID 70 (I): CB 39.236 39.236 38.167 1.069 RESID 70 (I): H 8.619 8.619 8.699 -0.080 RESID 71 (T): N 115.507 115.507 121.590 -6.083 RESID 71 (T): HA 4.513 4.513 3.965 0.548 RESID 71 (T): C 176.425 176.425 173.803 2.622 RESID 71 (T): CA 61.158 61.158 61.846 -0.688 RESID 71 (T): CB 69.604 69.604 69.137 0.467 RESID 71 (T): H 9.242 9.242 9.109 0.133 RESID 72 (G): N 111.789 111.789 108.288 3.501 RESID 72 (G): C 170.981 170.981 171.490 -0.509 RESID 72 (G): CA 46.554 46.554 44.856 1.698 RESID 72 (G): H 7.883 7.883 7.740 0.143 RESID 73 (V): N 119.277 119.277 115.403 3.874 RESID 73 (V): C 175.951 175.951 176.543 -0.592 RESID 73 (V): CA 60.982 60.982 58.605 2.377 RESID 73 (V): CB 36.197 36.197 34.757 1.440 RESID 73 (V): H 8.424 8.424 8.696 -0.272 RESID 74 (N): N 127.731 127.731 123.073 4.658 RESID 74 (N): HA 4.520 4.520 4.216 0.304 RESID 74 (N): C 174.878 174.878 175.480 -0.602 RESID 74 (N): CA 54.418 54.418 54.409 0.009 RESID 74 (N): CB 36.655 36.655 38.317 -1.662 RESID 74 (N): H 10.384 10.384 9.353 1.031 RESID 75 (G): N 104.633 104.633 104.486 0.147 RESID 75 (G): C 173.610 173.610 173.400 0.210 RESID 75 (G): CA 45.261 45.261 45.120 0.141 RESID 75 (G): H 8.926 8.926 8.463 0.463 RESID 76 (R): N 120.451 120.451 120.643 -0.192 RESID 76 (R): HA 4.501 4.501 4.610 -0.109 RESID 76 (R): C 175.085 175.085 175.627 -0.542 RESID 76 (R): CA 54.252 54.252 53.665 0.587 RESID 76 (R): CB 31.482 31.482 32.020 -0.538 RESID 76 (R): H 7.753 7.753 8.087 -0.334 RESID 77 (S): N 116.586 116.586 118.531 -1.945 RESID 77 (S): HA 4.483 4.483 4.366 0.117 RESID 77 (S): C 176.953 176.953 175.702 1.251 RESID 77 (S): CA 58.292 58.292 59.044 -0.751 RESID 77 (S): CB 63.643 63.643 63.433 0.210 RESID 77 (S): H 8.555 8.555 8.780 -0.225 RESID 78 (I): N 116.618 116.618 120.218 -3.600 RESID 78 (I): HA 4.420 4.420 4.109 0.311 RESID 78 (I): C 175.072 175.072 177.047 -1.975 RESID 78 (I): CA 59.122 59.122 61.949 -2.827 RESID 78 (I): CB 36.758 36.758 37.455 -0.697 RESID 78 (I): H 7.599 7.599 8.798 -1.199 RESID 79 (K): N 123.287 123.287 121.798 1.489 RESID 79 (K): HA 4.049 4.049 4.102 -0.053 RESID 79 (K): C 178.333 178.333 178.102 0.231 RESID 79 (K): CA 58.321 58.321 58.223 0.098 RESID 79 (K): CB 31.635 31.635 31.891 -0.256 RESID 79 (K): H 7.898 7.898 8.186 -0.288 RESID 80 (G): N 114.933 114.933 107.886 7.047 RESID 80 (G): C 174.385 174.385 175.007 -0.622 RESID 80 (G): CA 45.518 45.518 45.993 -0.475 RESID 80 (G): H 8.999 8.999 8.095 0.904 RESID 81 (K): N 119.403 119.403 119.886 -0.483 RESID 81 (K): HA 4.043 4.043 4.529 -0.486 RESID 81 (K): C 177.064 177.064 175.588 1.476 RESID 81 (K): CA 54.722 54.722 55.380 -0.658 RESID 81 (K): CB 33.560 33.560 33.442 0.118 RESID 81 (K): H 7.845 7.845 7.989 -0.144 RESID 82 (T): N 112.066 112.066 114.363 -2.297 RESID 82 (T): HA 4.666 4.666 4.584 0.082 RESID 82 (T): C 175.955 175.955 174.541 1.414 RESID 82 (T): CA 60.438 60.438 61.197 -0.759 RESID 82 (T): CB 71.629 71.629 72.207 -0.578 RESID 82 (T): H 9.153 9.153 7.910 1.243 RESID 83 (K): N 118.730 118.730 124.931 -6.201 RESID 83 (K): HA 3.870 3.870 3.929 -0.059 RESID 83 (K): C 177.464 177.464 178.403 -0.939 RESID 83 (K): CA 60.357 60.357 60.048 0.309 RESID 83 (K): CB 31.350 31.350 31.802 -0.452 RESID 83 (K): H 8.969 8.969 8.847 0.122 RESID 84 (V): N 117.444 117.444 118.648 -1.204 RESID 84 (V): HA 3.633 3.633 3.750 -0.117 RESID 84 (V): C 178.315 178.315 177.205 1.110 RESID 84 (V): CA 66.079 66.079 65.765 0.314 RESID 84 (V): CB 32.091 32.091 31.261 0.830 RESID 84 (V): H 7.631 7.631 8.332 -0.701 RESID 85 (E): N 120.890 120.890 119.364 1.526 RESID 85 (E): HA 3.964 3.964 4.246 -0.282 RESID 85 (E): C 179.971 179.971 179.045 0.926 RESID 85 (E): CA 59.316 59.316 58.793 0.523 RESID 85 (E): CB 30.355 30.355 29.917 0.438 RESID 85 (E): H 7.617 7.617 8.080 -0.463 RESID 86 (V): N 121.246 121.246 121.455 -0.209 RESID 86 (V): HA 3.630 3.630 3.815 -0.185 RESID 86 (V): C 177.217 177.217 177.790 -0.573 RESID 86 (V): CA 66.678 66.678 65.756 0.922 RESID 86 (V): CB 31.307 31.307 31.403 -0.096 RESID 86 (V): H 8.368 8.368 8.441 -0.073 RESID 87 (A): N 122.148 122.148 121.233 0.915 RESID 87 (A): HA 3.947 3.947 4.066 -0.119 RESID 87 (A): C 179.545 179.545 178.927 0.618 RESID 87 (A): CA 55.851 55.851 55.282 0.569 RESID 87 (A): CB 18.491 18.491 18.348 0.143 RESID 87 (A): H 8.577 8.577 8.714 -0.137 RESID 88 (K): N 117.733 117.733 119.800 -2.067 RESID 88 (K): HA 4.051 4.051 3.987 0.064 RESID 88 (K): CA 59.393 59.393 59.494 -0.101 RESID 88 (K): CB 32.058 32.058 32.329 -0.271 RESID 88 (K): H 7.854 7.854 7.371 0.483 RESID 89 (M): N 117.676 117.676 117.585 0.091 RESID 89 (M): HA 4.048 4.048 4.077 -0.029 RESID 89 (M): C 178.791 178.791 178.438 0.353 RESID 89 (M): CA 59.128 59.128 58.252 0.876 RESID 89 (M): CB 33.801 33.801 31.573 2.228 RESID 89 (M): H 7.759 7.759 8.379 -0.620 RESID 90 (I): N 117.305 117.305 117.947 -0.642 RESID 90 (I): HA 3.590 3.590 3.696 -0.106 RESID 90 (I): C 178.658 178.658 178.194 0.464 RESID 90 (I): CA 65.482 65.482 64.557 0.925 RESID 90 (I): CB 38.845 38.845 36.694 2.151 RESID 90 (I): H 7.972 7.972 7.583 0.389 RESID 91 (Q): N 120.935 120.935 118.684 2.251 RESID 91 (Q): HA 3.998 3.998 4.287 -0.289 RESID 91 (Q): C 178.274 178.274 178.259 0.015 RESID 91 (Q): CA 59.151 59.151 57.898 1.253 RESID 91 (Q): CB 28.934 28.934 28.917 0.017 RESID 91 (Q): H 8.826 8.826 8.112 0.714 RESID 92 (E): N 115.213 115.213 120.822 -5.609 RESID 92 (E): HA 4.061 4.061 4.080 -0.019 RESID 92 (E): C 176.824 176.824 178.395 -1.571 RESID 92 (E): CA 58.006 58.006 59.033 -1.027 RESID 92 (E): CB 29.890 29.890 29.525 0.365 RESID 92 (E): H 8.020 8.020 8.396 -0.376 RESID 93 (V): N 119.047 119.047 115.695 3.352 RESID 93 (V): HA 3.930 3.930 3.841 0.089 RESID 93 (V): C 176.016 176.016 176.725 -0.709 RESID 93 (V): CA 63.153 63.153 64.400 -1.247 RESID 93 (V): CB 32.154 32.154 31.881 0.273 RESID 93 (V): H 7.073 7.073 7.462 -0.389 RESID 94 (K): N 128.366 128.366 118.683 9.683 RESID 94 (K): C 177.460 177.460 177.046 0.414 RESID 94 (K): CA 55.753 55.753 57.290 -1.537 RESID 94 (K): CB 32.332 32.332 31.906 0.426 RESID 94 (K): H 8.762 8.762 7.458 1.304 RESID 95 (G): N 112.528 112.528 113.205 -0.677 RESID 95 (G): C 173.468 173.468 173.023 0.445 RESID 95 (G): CA 46.243 46.243 45.422 0.821 RESID 95 (G): H 8.673 8.673 8.917 -0.244 RESID 96 (E): N 121.485 121.485 118.470 3.015 RESID 96 (E): HA 4.749 4.749 4.940 -0.191 RESID 96 (E): C 174.583 174.583 173.911 0.672 RESID 96 (E): CA 55.821 55.821 54.686 1.135 RESID 96 (E): CB 31.410 31.410 33.380 -1.970 RESID 96 (E): H 8.297 8.297 7.201 1.096 RESID 97 (V): N 120.501 120.501 111.895 8.606 RESID 97 (V): HA 4.665 4.665 4.728 -0.063 RESID 97 (V): C 173.047 173.047 173.785 -0.738 RESID 97 (V): CA 60.114 60.114 60.095 0.019 RESID 97 (V): CB 35.184 35.184 35.326 -0.142 RESID 97 (V): H 9.096 9.096 8.445 0.651 RESID 98 (T): N 125.019 125.019 116.493 8.526 RESID 98 (T): HA 4.076 4.076 4.983 -0.907 RESID 98 (T): C 173.807 173.807 174.190 -0.383 RESID 98 (T): CA 61.735 61.735 60.688 1.047 RESID 98 (T): CB 69.531 69.531 69.679 -0.148 RESID 98 (T): H 9.352 9.352 8.229 1.123 RESID 99 (I): N 128.383 128.383 122.934 5.449 RESID 99 (I): HA 4.661 4.661 4.851 -0.190 RESID 99 (I): C 174.614 174.614 174.352 0.262 RESID 99 (I): CA 58.258 58.258 58.933 -0.675 RESID 99 (I): CB 38.528 38.528 39.145 -0.617 RESID 99 (I): H 9.329 9.329 8.304 1.025 RESID 100 (H): N 128.279 128.279 125.419 2.860 RESID 100 (H): HA 4.948 4.948 5.308 -0.360 RESID 100 (H): C 174.787 174.787 173.573 1.214 RESID 100 (H): CA 54.620 54.620 55.349 -0.729 RESID 100 (H): H 8.647 8.647 8.360 0.287 RESID 101 (Y): N 121.320 121.320 125.971 -4.651 RESID 101 (Y): HA 5.947 5.947 4.598 1.349 RESID 101 (Y): C 173.769 173.769 172.991 0.778 RESID 101 (Y): CA 55.669 55.669 58.844 -3.175 RESID 101 (Y): CB 42.195 42.195 40.959 1.236 RESID 101 (Y): H 8.414 8.414 9.376 -0.962 RESID 102 (N): N 116.679 116.679 118.109 -1.430 RESID 102 (N): HA 5.335 5.335 5.407 -0.072 RESID 102 (N): C 175.406 175.406 173.510 1.896 RESID 102 (N): CA 51.961 51.961 52.603 -0.642 RESID 102 (N): CB 41.800 41.800 41.708 0.092 RESID 102 (N): H 9.282 9.282 7.959 1.323 RESID 103 (K): N 124.129 124.129 119.924 4.205 RESID 103 (K): C 176.678 176.678 175.481 1.197 RESID 103 (K): CA 55.006 55.006 54.998 0.008 RESID 103 (K): H 8.949 8.949 8.370 0.579 RESID 104 (L): N 127.043 127.043 118.524 8.519 RESID 104 (L): HA 4.425 4.425 4.643 -0.218 RESID 104 (L): CA 55.060 55.060 54.999 0.061 RESID 104 (L): CB 42.559 42.559 42.209 0.350 RESID 104 (L): H 9.150 9.150 9.454 -0.304 RESID 105 (Q): HA 4.315 4.315 4.118 0.197 RESID 105 (Q): C 175.070 175.070 175.801 -0.731 RESID 105 (Q): CA 55.490 55.490 55.968 -0.478 RESID 105 (Q): CB 28.909 28.909 27.023 1.886 RESID 106 (A): N 125.133 125.133 129.082 -3.949 RESID 106 (A): HA 4.366 4.366 4.230 0.136 RESID 106 (A): C 176.392 176.392 176.308 0.084 RESID 106 (A): CA 51.723 51.723 51.659 0.064 RESID 106 (A): CB 20.185 20.185 20.272 -0.087 RESID 106 (A): H 8.226 8.226 8.259 -0.033 RESID 107 (D): N 122.013 122.013 118.184 3.829 RESID 107 (D): HA 4.413 4.413 5.025 -0.612 RESID 107 (D): C 175.019 175.019 175.621 -0.602 RESID 107 (D): CA 55.642 55.642 51.887 3.755 RESID 107 (D): CB 41.266 41.266 42.145 -0.880 RESID 107 (D): H 8.429 8.429 8.274 0.155 RESID 108 (P): HA 4.207 4.207 3.965 0.242 RESID 108 (P): C 178.840 178.840 178.327 0.513 RESID 108 (P): CA 65.396 65.396 66.561 -1.165 RESID 108 (P): CB 32.181 32.181 31.821 0.360 RESID 109 (K): N 117.942 117.942 115.440 2.502 RESID 109 (K): HA 4.143 4.143 4.039 0.104 RESID 109 (K): C 178.099 178.099 178.624 -0.525 RESID 109 (K): CA 58.167 58.167 59.154 -0.987 RESID 109 (K): CB 31.649 31.649 31.520 0.129 RESID 109 (K): H 8.335 8.335 8.484 -0.149 RESID 110 (Q): N 119.159 119.159 117.442 1.717 RESID 110 (Q): HA 4.130 4.130 4.307 -0.177 RESID 110 (Q): C 178.298 178.298 178.009 0.289 RESID 110 (Q): CA 57.660 57.660 57.309 0.351 RESID 110 (Q): CB 28.720 28.720 29.335 -0.615 RESID 110 (Q): H 7.985 7.985 8.052 -0.067 RESID 111 (L): N 120.490 120.490 122.438 -1.948 RESID 111 (L): HA 3.877 3.877 4.339 -0.462 RESID 111 (L): C 177.729 177.729 178.363 -0.634 RESID 111 (L): CA 57.049 57.049 56.986 0.063 RESID 111 (L): CB 41.466 41.466 42.225 -0.759 RESID 111 (L): H 7.994 7.994 8.261 -0.267 RESID 112 (E): N 118.251 118.251 119.360 -1.109 RESID 112 (E): HA 3.972 3.972 4.232 -0.260 RESID 112 (E): C 178.402 178.402 177.999 0.403 RESID 112 (E): CA 59.056 59.056 58.938 0.118 RESID 112 (E): CB 29.732 29.732 29.169 0.563 RESID 112 (E): H 7.760 7.760 8.224 -0.464 RESID 113 (V): N 117.229 117.229 118.145 -0.916 RESID 113 (V): HA 3.762 3.762 3.809 -0.047 RESID 113 (V): C 178.107 178.107 177.448 0.659 RESID 113 (V): CA 64.791 64.791 66.071 -1.280 RESID 113 (V): CB 32.149 32.149 31.882 0.267 RESID 113 (V): H 7.437 7.437 7.725 -0.288 RESID 114 (L): N 122.124 122.124 119.045 3.079 RESID 114 (L): HA 4.033 4.033 4.187 -0.154 RESID 114 (L): C 178.506 178.506 176.988 1.518 RESID 114 (L): CA 57.243 57.243 56.921 0.322 RESID 114 (L): CB 42.028 42.028 42.406 -0.378 RESID 114 (L): H 7.765 7.765 7.434 0.331 RESID 115 (F): N 115.346 115.346 116.727 -1.381 RESID 115 (F): HA 4.224 4.224 4.820 -0.596 RESID 115 (F): C 175.621 175.621 174.639 0.982 RESID 115 (F): CA 57.537 57.537 54.915 2.622 RESID 115 (F): CB 38.057 38.057 39.062 -1.004 RESID 115 (F): H 7.805 7.805 7.352 0.453 RESID 116 (Q): N 119.021 119.021 117.180 1.841 RESID 116 (Q): HA 4.407 4.407 3.747 0.660 RESID 116 (Q): C 176.402 176.402 175.425 0.977 RESID 116 (Q): CA 55.521 55.521 58.379 -2.858 RESID 116 (Q): CB 29.170 29.170 27.228 1.942 RESID 116 (Q): H 7.974 7.974 7.961 0.013 RESID 117 (G): N 108.868 108.868 105.428 3.440 RESID 117 (G): CA 45.124 45.124 45.310 -0.186 RESID 117 (G): H 8.195 8.195 7.757 0.438 RESID 118 (P): HA 4.490 4.490 4.494 -0.004 RESID 118 (P): C 176.001 176.001 175.384 0.617 RESID 118 (P): CA 63.523 63.523 63.009 0.514 RESID 118 (P): CB 32.078 32.078 32.792 -0.714 RESID 119 (Q): N 126.950 126.950 122.640 4.310 RESID 119 (Q): C 181.211 181.211 175.007 6.204 RESID 119 (Q): CA 57.416 57.416 55.294 2.122 RESID 119 (Q): H 8.079 8.079 8.647 -0.568 RESID 123 (R): C 174.608 174.608 175.954 -1.346 RESID 123 (R): CA 55.099 55.099 55.502 -0.403 RESID 124 (H): N 122.212 122.212 115.143 7.069 RESID 124 (H): HA 4.718 4.718 3.969 0.749 RESID 124 (H): C 176.040 176.040 173.336 2.704 RESID 124 (H): CA 54.213 54.213 56.611 -2.398 RESID 124 (H): CB 31.164 31.164 28.190 2.974 RESID 124 (H): H 7.640 7.640 7.181 0.459 RESID 125 (W): C 176.168 176.168 176.258 -0.090 RESID 126 (L): N 121.893 121.893 119.994 1.899 RESID 126 (L): HA 4.869 4.869 5.175 -0.306 RESID 126 (L): CA 54.151 54.151 53.153 0.998 RESID 126 (L): CB 45.144 45.144 45.430 -0.286 RESID 126 (L): H 8.606 8.606 9.066 -0.460 RESID 127 (K): N 125.850 125.850 118.784 7.066 RESID 127 (K): HA 4.203 4.203 5.075 -0.872 RESID 127 (K): C 175.564 175.564 174.760 0.804 RESID 127 (K): CA 57.252 57.252 55.365 1.887 RESID 127 (K): CB 33.406 33.406 35.237 -1.831 RESID 127 (K): H 8.647 8.647 8.204 0.443 N HA C CA CB H RESID 16 (G): -3.436 ----- -1.291 0.141 ----- 0.442 RESID 17 (I): 2.091 0.221 -1.533 -0.698 1.223 0.126 RESID 18 (P): ----- ----- 0.119 -1.761 0.551 ----- RESID 19 (V): 10.930 -0.068 1.454 1.666 0.165 1.313 RESID 20 (P): ----- 0.675 0.943 -0.377 1.491 ----- RESID 21 (G): -4.382 ----- -0.846 0.117 ----- -0.488 RESID 22 (K): -8.964 -1.241 -1.339 0.112 0.782 -0.043 RESID 23 (V): 0.453 0.109 -2.430 0.127 -0.070 0.871 RESID 24 (T): 6.716 0.380 -0.017 2.023 -0.149 0.565 RESID 25 (L): 1.124 -0.026 -0.215 0.336 0.985 1.117 RESID 26 (Q): 3.184 -0.071 -0.319 0.381 -2.350 0.225 RESID 27 (K): -2.941 -0.019 0.504 -1.056 1.512 -0.014 RESID 28 (D): -0.817 -0.049 0.241 -1.860 -1.158 0.344 RESID 29 (A): -3.034 0.031 0.462 -0.009 -0.301 -0.203 RESID 30 (Q): -0.052 0.073 -0.505 0.407 -0.562 0.382 RESID 31 (N): -0.036 -0.066 1.012 -0.307 -0.277 0.402 RESID 32 (L): 4.803 -0.058 1.419 -0.032 1.197 0.797 RESID 33 (I): 1.737 0.236 -0.023 1.141 0.309 3.298 RESID 34 (G): 2.345 ----- 0.414 0.577 ----- 1.489 RESID 35 (I): -2.315 0.204 1.041 0.463 -0.088 -0.385 RESID 36 (S): -1.000 -0.941 1.913 -1.139 0.320 0.304 RESID 37 (I): -6.620 ----- -0.895 0.496 0.704 0.393 RESID 38 (G): -4.770 ----- ----- -1.599 ----- -0.070 RESID 39 (G): 1.440 ----- -0.935 ----- ----- -0.285 RESID 40 (G): 3.716 ----- 1.093 1.685 ----- 0.031 RESID 41 (A): 1.517 -0.014 ----- -2.418 2.113 -0.046 RESID 43 (Y): ----- -0.260 ----- -2.716 -2.339 ----- RESID 44 (C): 3.929 -0.245 ----- 0.601 0.200 -0.860 RESID 45 (P): ----- -0.409 ----- 3.116 -0.352 ----- RESID 46 (C): 2.432 ----- -3.902 -0.103 1.016 -0.170 RESID 47 (L): 8.654 1.379 -2.083 -4.293 4.518 -0.443 RESID 48 (Y): 6.485 1.207 -1.094 -4.260 5.812 1.006 RESID 49 (I): -2.031 -0.165 1.316 1.501 0.078 0.991 RESID 50 (V): ----- 0.171 -1.023 -0.257 -0.066 ----- RESID 51 (Q): -0.847 -0.226 -0.086 0.039 0.172 -0.346 RESID 52 (V): 2.090 -0.395 1.865 1.751 -2.089 0.433 RESID 53 (F): 4.382 -0.300 0.243 0.192 -0.232 0.567 RESID 54 (D): 6.899 -0.400 0.796 0.286 -1.395 0.467 RESID 55 (N): -3.087 -0.567 -0.880 1.267 -2.329 1.061 RESID 56 (T): -3.355 0.388 ----- 0.323 -0.583 -0.362 RESID 57 (P): ----- 0.204 1.976 0.353 1.765 ----- RESID 58 (A): -3.142 0.015 1.188 -0.050 0.772 1.143 RESID 59 (A): 2.201 -0.014 0.349 0.388 1.105 0.201 RESID 60 (L): -1.033 -0.097 0.577 -0.893 0.585 0.178 RESID 61 (D): 0.337 -0.231 -0.436 2.204 2.670 -0.292 RESID 62 (G): -3.426 ----- 0.105 0.951 ----- -1.170 RESID 63 (T): 2.929 0.049 2.202 4.069 0.433 0.707 RESID 64 (V): -1.309 -0.633 -1.032 0.799 2.682 0.708 RESID 65 (A): -0.923 -0.021 -1.695 -0.009 2.725 1.335 RESID 66 (A): -1.465 -0.348 1.037 0.054 0.334 -0.133 RESID 67 (G): 1.081 ----- -0.705 0.255 ----- 1.668 RESID 68 (D): -1.254 -0.275 0.164 2.369 -2.193 0.131 RESID 69 (E): 4.973 ----- 1.235 -0.087 -0.707 0.301 RESID 70 (I): 2.996 -0.016 -0.294 1.718 1.069 -0.080 RESID 71 (T): -6.083 0.548 2.622 -0.688 0.467 0.133 RESID 72 (G): 3.501 ----- -0.509 1.698 ----- 0.143 RESID 73 (V): 3.874 ----- -0.592 2.377 1.440 -0.272 RESID 74 (N): 4.658 0.304 -0.602 0.009 -1.662 1.031 RESID 75 (G): 0.147 ----- 0.210 0.141 ----- 0.463 RESID 76 (R): -0.192 -0.109 -0.542 0.587 -0.538 -0.334 RESID 77 (S): -1.945 0.117 1.251 -0.751 0.210 -0.225 RESID 78 (I): -3.600 0.311 -1.975 -2.827 -0.697 -1.199 RESID 79 (K): 1.489 -0.053 0.231 0.098 -0.256 -0.288 RESID 80 (G): 7.047 ----- -0.622 -0.475 ----- 0.904 RESID 81 (K): -0.483 -0.486 1.476 -0.658 0.118 -0.144 RESID 82 (T): -2.297 0.082 1.414 -0.759 -0.578 1.243 RESID 83 (K): -6.201 -0.059 -0.939 0.309 -0.452 0.122 RESID 84 (V): -1.204 -0.117 1.110 0.314 0.830 -0.701 RESID 85 (E): 1.526 -0.282 0.926 0.523 0.438 -0.463 RESID 86 (V): -0.209 -0.185 -0.573 0.922 -0.096 -0.073 RESID 87 (A): 0.915 -0.119 0.618 0.569 0.143 -0.137 RESID 88 (K): -2.067 0.064 ----- -0.101 -0.271 0.483 RESID 89 (M): 0.091 -0.029 0.353 0.876 2.228 -0.620 RESID 90 (I): -0.642 -0.106 0.464 0.925 2.151 0.389 RESID 91 (Q): 2.251 -0.289 0.015 1.253 0.017 0.714 RESID 92 (E): -5.609 -0.019 -1.571 -1.027 0.365 -0.376 RESID 93 (V): 3.352 0.089 -0.709 -1.247 0.273 -0.389 RESID 94 (K): 9.683 ----- 0.414 -1.537 0.426 1.304 RESID 95 (G): -0.677 ----- 0.445 0.821 ----- -0.244 RESID 96 (E): 3.015 -0.191 0.672 1.135 -1.970 1.096 RESID 97 (V): 8.606 -0.063 -0.738 0.019 -0.142 0.651 RESID 98 (T): 8.526 -0.907 -0.383 1.047 -0.148 1.123 RESID 99 (I): 5.449 -0.190 0.262 -0.675 -0.617 1.025 RESID 100 (H): 2.860 -0.360 1.214 -0.729 ----- 0.287 RESID 101 (Y): -4.651 1.349 0.778 -3.175 1.236 -0.962 RESID 102 (N): -1.430 -0.072 1.896 -0.642 0.092 1.323 RESID 103 (K): 4.205 ----- 1.197 0.008 ----- 0.579 RESID 104 (L): 8.519 -0.218 ----- 0.061 0.350 -0.304 RESID 105 (Q): ----- 0.197 -0.731 -0.478 1.886 ----- RESID 106 (A): -3.949 0.136 0.084 0.064 -0.087 -0.033 RESID 107 (D): 3.829 -0.612 -0.602 3.755 -0.880 0.155 RESID 108 (P): ----- 0.242 0.513 -1.165 0.360 ----- RESID 109 (K): 2.502 0.104 -0.525 -0.987 0.129 -0.149 RESID 110 (Q): 1.717 -0.177 0.289 0.351 -0.615 -0.067 RESID 111 (L): -1.948 -0.462 -0.634 0.063 -0.759 -0.267 RESID 112 (E): -1.109 -0.260 0.403 0.118 0.563 -0.464 RESID 113 (V): -0.916 -0.047 0.659 -1.280 0.267 -0.288 RESID 114 (L): 3.079 -0.154 1.518 0.322 -0.378 0.331 RESID 115 (F): -1.381 -0.596 0.982 2.622 -1.004 0.453 RESID 116 (Q): 1.841 0.660 0.977 -2.858 1.942 0.013 RESID 117 (G): 3.440 ----- ----- -0.186 ----- 0.438 RESID 118 (P): ----- -0.004 0.617 0.514 -0.714 ----- RESID 119 (Q): 4.310 ----- 6.204 2.122 ----- -0.568 RESID 123 (R): ----- ----- -1.346 -0.403 ----- ----- RESID 124 (H): 7.069 0.749 2.704 -2.398 2.974 0.459 RESID 125 (W): ----- ----- -0.090 ----- ----- ----- RESID 126 (L): 1.899 -0.306 ----- 0.998 -0.286 -0.460 RESID 127 (K): 7.066 -0.872 0.804 1.887 -1.831 0.443 DATA CS_STAT_INFO N RMS: 4.058 ppm Count: 97 Average Difference: -1.021 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 109 Average Difference: 0.038 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 99 Average Difference: -0.200 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 107 Average Difference: -0.100 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 91 Average Difference: -0.295 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 97 Average Difference: -0.246 +/- 0.688 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.336 0.889 RESID 15 (P): CA 63.508 63.508 62.480 1.028 RESID 15 (P): CB 32.090 32.090 30.324 1.766 RESID 16 (G): N 108.829 108.829 110.311 -1.482 RESID 16 (G): C 173.398 173.398 174.018 -0.620 RESID 16 (G): CA 45.128 45.128 44.798 0.330 RESID 16 (G): H 8.489 8.489 8.136 0.353 RESID 17 (I): N 121.763 121.763 122.189 -0.426 RESID 17 (I): HA 4.554 4.554 4.642 -0.088 RESID 17 (I): C 174.332 174.332 174.923 -0.591 RESID 17 (I): CA 58.245 58.245 57.493 0.752 RESID 17 (I): CB 38.762 38.762 39.493 -0.731 RESID 17 (I): H 8.014 8.014 7.729 0.285 RESID 18 (P): C 176.437 176.437 176.376 0.061 RESID 18 (P): CA 62.667 62.667 64.629 -1.962 RESID 18 (P): CB 32.469 32.469 32.103 0.366 RESID 19 (V): N 123.849 123.849 118.246 5.603 RESID 19 (V): HA 4.550 4.550 4.406 0.144 RESID 19 (V): C 174.453 174.453 173.516 0.937 RESID 19 (V): CA 59.846 59.846 59.400 0.446 RESID 19 (V): CB 33.510 33.510 34.351 -0.841 RESID 19 (V): H 8.754 8.754 7.795 0.959 RESID 20 (P): HA 5.338 5.338 4.183 1.155 RESID 20 (P): C 177.585 177.585 175.884 1.701 RESID 20 (P): CA 62.406 62.406 62.631 -0.225 RESID 20 (P): CB 32.891 32.891 31.295 1.596 RESID 21 (G): N 108.426 108.426 111.359 -2.933 RESID 21 (G): C 171.443 171.443 171.340 0.103 RESID 21 (G): CA 44.581 44.581 43.558 1.023 RESID 21 (G): H 8.258 8.258 7.924 0.334 RESID 22 (K): N 117.372 117.372 118.691 -1.319 RESID 22 (K): HA 4.039 4.039 5.448 -1.409 RESID 22 (K): C 174.463 174.463 175.044 -0.581 RESID 22 (K): CA 55.263 55.263 55.018 0.245 RESID 22 (K): CB 35.227 35.227 35.814 -0.587 RESID 22 (K): H 8.175 8.175 7.744 0.431 RESID 23 (V): N 120.387 120.387 117.033 3.354 RESID 23 (V): HA 4.708 4.708 4.684 0.024 RESID 23 (V): C 171.873 171.873 173.605 -1.732 RESID 23 (V): CA 59.866 59.866 59.813 0.053 RESID 23 (V): CB 35.269 35.269 35.291 -0.022 RESID 23 (V): H 8.862 8.862 8.328 0.534 RESID 24 (T): N 125.797 125.797 118.817 6.980 RESID 24 (T): HA 5.121 5.121 5.155 -0.034 RESID 24 (T): C 173.407 173.407 173.854 -0.447 RESID 24 (T): CA 62.115 62.115 60.492 1.623 RESID 24 (T): CB 69.606 69.606 69.412 0.194 RESID 24 (T): H 8.859 8.859 8.364 0.495 RESID 25 (L): N 127.960 127.960 126.878 1.082 RESID 25 (L): HA 4.809 4.809 4.852 -0.043 RESID 25 (L): C 175.029 175.029 174.980 0.049 RESID 25 (L): CA 52.623 52.623 53.124 -0.501 RESID 25 (L): CB 46.242 46.242 45.568 0.674 RESID 25 (L): H 9.258 9.258 8.440 0.818 RESID 26 (Q): N 120.858 120.858 117.324 3.534 RESID 26 (Q): HA 4.482 4.482 4.580 -0.098 RESID 26 (Q): C 174.515 174.515 174.783 -0.268 RESID 26 (Q): CA 54.576 54.576 54.236 0.340 RESID 26 (Q): CB 29.516 29.516 32.115 -2.599 RESID 26 (Q): H 8.530 8.530 8.328 0.202 RESID 27 (K): N 119.583 119.583 122.466 -2.883 RESID 27 (K): HA 4.180 4.180 4.324 -0.144 RESID 27 (K): C 177.468 177.468 177.235 0.233 RESID 27 (K): CA 55.956 55.956 56.715 -0.759 RESID 27 (K): CB 34.099 34.099 32.528 1.571 RESID 27 (K): H 8.099 8.099 8.173 -0.074 RESID 28 (D): N 121.439 121.439 122.014 -0.575 RESID 28 (D): HA 4.590 4.590 4.630 -0.040 RESID 28 (D): C 178.392 178.392 177.808 0.584 RESID 28 (D): CA 52.426 52.426 53.443 -1.016 RESID 28 (D): CB 41.377 41.377 41.422 -0.045 RESID 28 (D): H 8.888 8.888 8.572 0.316 RESID 29 (A): N 119.578 119.578 120.417 -0.839 RESID 29 (A): HA 4.188 4.188 4.135 0.053 RESID 29 (A): C 178.763 178.763 178.441 0.322 RESID 29 (A): CA 54.434 54.434 54.514 -0.080 RESID 29 (A): CB 18.293 18.293 18.672 -0.379 RESID 29 (A): H 8.392 8.392 8.423 -0.031 RESID 30 (Q): N 117.564 117.564 116.459 1.105 RESID 30 (Q): HA 4.399 4.399 4.299 0.100 RESID 30 (Q): C 175.168 175.168 175.560 -0.392 RESID 30 (Q): CA 55.339 55.339 55.005 0.334 RESID 30 (Q): CB 28.589 28.589 29.018 -0.429 RESID 30 (Q): H 8.353 8.353 8.443 -0.090 RESID 31 (N): N 115.365 115.365 116.479 -1.114 RESID 31 (N): HA 4.315 4.315 4.399 -0.084 RESID 31 (N): C 174.043 174.043 173.601 0.442 RESID 31 (N): CA 54.303 54.303 54.396 -0.093 RESID 31 (N): CB 37.610 37.610 37.641 -0.031 RESID 31 (N): H 8.521 8.521 7.907 0.614 RESID 32 (L): N 118.660 118.660 112.887 5.773 RESID 32 (L): HA 4.900 4.900 4.946 -0.046 RESID 32 (L): C 178.117 178.117 176.299 1.818 RESID 32 (L): CA 53.957 53.957 53.122 0.835 RESID 32 (L): CB 44.774 44.774 43.598 1.176 RESID 32 (L): H 8.155 8.155 8.349 -0.194 RESID 33 (I): N 116.785 116.785 116.183 0.602 RESID 33 (I): HA 4.674 4.674 4.419 0.255 RESID 33 (I): C 176.185 176.185 176.601 -0.416 RESID 33 (I): CA 62.602 62.602 61.327 1.275 RESID 33 (I): CB 39.016 39.016 39.269 -0.253 RESID 33 (I): H 11.488 11.488 8.372 3.116 RESID 34 (G): N 111.234 111.234 108.360 2.874 RESID 34 (G): C 173.993 173.993 173.608 0.385 RESID 34 (G): CA 45.980 45.980 45.239 0.741 RESID 34 (G): H 9.854 9.854 8.683 1.171 RESID 35 (I): N 111.117 111.117 113.269 -2.152 RESID 35 (I): HA 5.535 5.535 5.533 0.002 RESID 35 (I): C 175.033 175.033 174.245 0.788 RESID 35 (I): CA 58.415 58.415 57.822 0.593 RESID 35 (I): CB 41.577 41.577 41.943 -0.366 RESID 35 (I): H 7.835 7.835 7.156 0.679 RESID 36 (S): N 114.908 114.908 116.820 -1.912 RESID 36 (S): HA 4.232 4.232 5.085 -0.853 RESID 36 (S): C 174.735 174.735 172.945 1.790 RESID 36 (S): CA 56.121 56.121 57.183 -1.062 RESID 36 (S): CB 66.097 66.097 65.759 0.338 RESID 36 (S): H 8.623 8.623 8.245 0.378 RESID 37 (I): N 117.739 117.739 125.259 -7.520 RESID 37 (I): C 174.340 174.340 175.671 -1.331 RESID 37 (I): CA 59.123 59.123 59.203 -0.080 RESID 37 (I): CB 41.637 41.637 40.146 1.491 RESID 37 (I): H 9.130 9.130 8.732 0.398 RESID 38 (G): N 108.069 108.069 111.075 -3.006 RESID 38 (G): CA 44.112 44.112 44.277 -0.165 RESID 38 (G): H 8.841 8.841 9.113 -0.272 RESID 39 (G): N 109.016 109.016 106.547 2.469 RESID 39 (G): C 173.956 173.956 174.312 -0.356 RESID 39 (G): H 8.187 8.187 8.372 -0.185 RESID 40 (G): N 111.783 111.783 109.801 1.982 RESID 40 (G): C 174.255 174.255 173.988 0.267 RESID 40 (G): CA 47.098 47.098 45.356 1.742 RESID 40 (G): H 8.275 8.275 8.244 0.031 RESID 41 (A): N 123.128 123.128 123.805 -0.677 RESID 41 (A): HA 4.559 4.559 4.179 0.380 RESID 41 (A): CA 51.073 51.073 54.349 -3.276 RESID 41 (A): CB 21.926 21.926 18.955 2.971 RESID 41 (A): H 8.012 8.012 8.287 -0.275 RESID 43 (Y): HA 4.549 4.549 4.431 0.118 RESID 43 (Y): CA 57.147 57.147 56.441 0.705 RESID 43 (Y): CB 37.495 37.495 38.193 -0.698 RESID 44 (C): N 119.332 119.332 118.124 1.208 RESID 44 (C): HA 4.859 4.859 4.252 0.607 RESID 44 (C): CA 57.406 57.406 58.024 -0.618 RESID 44 (C): CB 27.673 27.673 26.923 0.750 RESID 44 (C): H 7.504 7.504 7.960 -0.456 RESID 45 (P): HA 4.413 4.413 4.488 -0.075 RESID 45 (P): CA 64.885 64.885 64.307 0.578 RESID 45 (P): CB 32.318 32.318 32.254 0.064 RESID 46 (C): N 117.327 117.327 114.906 2.421 RESID 46 (C): C 172.064 172.064 174.488 -2.424 RESID 46 (C): CA 60.066 60.066 58.202 1.864 RESID 46 (C): CB 28.715 28.715 31.505 -2.790 RESID 46 (C): H 7.973 7.973 7.893 0.080 RESID 47 (L): N 124.270 124.270 116.295 7.975 RESID 47 (L): HA 4.928 4.928 4.624 0.304 RESID 47 (L): C 175.076 175.076 174.573 0.503 RESID 47 (L): CA 53.278 53.278 56.121 -2.843 RESID 47 (L): CB 44.321 44.321 42.013 2.308 RESID 47 (L): H 8.629 8.629 9.216 -0.587 RESID 48 (Y): N 119.326 119.326 120.216 -0.890 RESID 48 (Y): HA 5.255 5.255 5.011 0.244 RESID 48 (Y): C 175.766 175.766 175.768 -0.002 RESID 48 (Y): CA 56.696 56.696 59.178 -2.482 RESID 48 (Y): CB 42.590 42.590 39.377 3.213 RESID 48 (Y): H 8.761 8.761 7.721 1.040 RESID 49 (I): N 120.259 120.259 122.618 -2.359 RESID 49 (I): HA 4.215 4.215 4.729 -0.514 RESID 49 (I): C 177.429 177.429 175.862 1.567 RESID 49 (I): CA 62.456 62.456 59.460 2.996 RESID 49 (I): CB 37.352 37.352 38.828 -1.476 RESID 49 (I): H 8.959 8.959 8.806 0.153 RESID 50 (V): HA 3.937 3.937 3.863 0.074 RESID 50 (V): C 174.408 174.408 175.381 -0.973 RESID 50 (V): CA 62.259 62.259 64.440 -2.181 RESID 50 (V): CB 31.584 31.584 32.342 -0.758 RESID 51 (Q): N 116.821 116.821 114.406 2.415 RESID 51 (Q): HA 4.103 4.103 4.445 -0.342 RESID 51 (Q): C 172.856 172.856 172.889 -0.033 RESID 51 (Q): CA 55.127 55.127 55.244 -0.117 RESID 51 (Q): CB 32.376 32.376 31.930 0.445 RESID 51 (Q): H 6.967 6.967 7.534 -0.567 RESID 52 (V): N 123.482 123.482 119.376 4.106 RESID 52 (V): HA 4.277 4.277 5.066 -0.789 RESID 52 (V): C 176.198 176.198 174.104 2.094 RESID 52 (V): CA 61.574 61.574 59.549 2.025 RESID 52 (V): CB 32.875 32.875 35.299 -2.424 RESID 52 (V): H 8.447 8.447 8.149 0.298 RESID 53 (F): N 128.296 128.296 122.307 5.989 RESID 53 (F): HA 4.400 4.400 4.813 -0.413 RESID 53 (F): C 175.299 175.299 175.903 -0.604 RESID 53 (F): CA 58.494 58.494 57.221 1.273 RESID 53 (F): CB 39.561 39.561 40.709 -1.148 RESID 53 (F): H 8.707 8.707 8.537 0.170 RESID 54 (D): N 122.696 122.696 123.589 -0.893 RESID 54 (D): HA 4.272 4.272 4.340 -0.068 RESID 54 (D): C 176.837 176.837 176.465 0.372 RESID 54 (D): CA 55.291 55.291 56.650 -1.359 RESID 54 (D): CB 41.093 41.093 40.989 0.103 RESID 54 (D): H 8.901 8.901 9.024 -0.123 RESID 55 (N): N 113.923 113.923 113.215 0.708 RESID 55 (N): HA 4.258 4.258 4.781 -0.523 RESID 55 (N): C 173.714 173.714 175.289 -1.575 RESID 55 (N): CA 54.958 54.958 52.988 1.970 RESID 55 (N): CB 37.150 37.150 39.512 -2.362 RESID 55 (N): H 9.319 9.319 8.031 1.288 RESID 56 (T): N 108.020 108.020 115.294 -7.274 RESID 56 (T): HA 5.377 5.377 4.802 0.575 RESID 56 (T): CA 59.712 59.712 60.196 -0.484 RESID 56 (T): CB 69.529 69.529 70.019 -0.490 RESID 56 (T): H 7.149 7.149 8.005 -0.856 RESID 57 (P): HA 4.304 4.304 4.107 0.197 RESID 57 (P): C 180.141 180.141 178.034 2.107 RESID 57 (P): CA 66.090 66.090 65.821 0.269 RESID 57 (P): CB 33.194 33.194 31.514 1.680 RESID 58 (A): N 116.854 116.854 119.600 -2.746 RESID 58 (A): HA 4.035 4.035 4.018 0.017 RESID 58 (A): C 180.647 180.647 179.590 1.057 RESID 58 (A): CA 55.195 55.195 55.210 -0.015 RESID 58 (A): CB 18.880 18.880 18.146 0.734 RESID 58 (A): H 8.938 8.938 7.816 1.122 RESID 59 (A): N 123.250 123.250 120.573 2.677 RESID 59 (A): HA 4.030 4.030 4.074 -0.044 RESID 59 (A): C 179.852 179.852 179.912 -0.060 RESID 59 (A): CA 54.939 54.939 54.654 0.285 RESID 59 (A): CB 19.688 19.688 18.863 0.825 RESID 59 (A): H 7.658 7.658 7.414 0.244 RESID 60 (L): N 118.654 118.654 119.302 -0.648 RESID 60 (L): HA 4.026 4.026 4.176 -0.150 RESID 60 (L): C 179.238 179.238 178.428 0.810 RESID 60 (L): CA 57.261 57.261 58.109 -0.848 RESID 60 (L): CB 41.445 41.445 41.329 0.116 RESID 60 (L): H 8.636 8.636 8.501 0.135 RESID 61 (D): N 117.382 117.382 118.165 -0.783 RESID 61 (D): HA 4.421 4.421 4.606 -0.185 RESID 61 (D): C 177.668 177.668 178.333 -0.665 RESID 61 (D): CA 57.087 57.087 54.551 2.536 RESID 61 (D): CB 44.478 44.478 41.260 3.218 RESID 61 (D): H 7.665 7.665 7.936 -0.271 RESID 62 (G): N 103.228 103.228 108.408 -5.180 RESID 62 (G): C 174.776 174.776 174.813 -0.037 RESID 62 (G): CA 46.533 46.533 46.262 0.271 RESID 62 (G): H 7.216 7.216 7.784 -0.568 RESID 63 (T): N 117.230 117.230 112.594 4.636 RESID 63 (T): HA 3.907 3.907 3.901 0.006 RESID 63 (T): C 175.961 175.961 173.546 2.415 RESID 63 (T): CA 66.478 66.478 62.814 3.664 RESID 63 (T): CB 68.268 68.268 66.551 1.717 RESID 63 (T): H 8.319 8.319 7.723 0.596 RESID 64 (V): N 113.826 113.826 114.373 -0.547 RESID 64 (V): HA 3.950 3.950 4.389 -0.439 RESID 64 (V): C 173.883 173.883 174.582 -0.699 RESID 64 (V): CA 60.708 60.708 59.818 0.890 RESID 64 (V): CB 33.079 33.079 30.927 2.152 RESID 64 (V): H 8.147 8.147 7.461 0.686 RESID 65 (A): N 123.521 123.521 123.553 -0.032 RESID 65 (A): HA 4.414 4.414 4.387 0.027 RESID 65 (A): C 175.247 175.247 176.638 -1.391 RESID 65 (A): CA 50.440 50.440 50.988 -0.548 RESID 65 (A): CB 23.266 23.266 20.151 3.115 RESID 65 (A): H 8.633 8.633 7.451 1.182 RESID 66 (A): N 120.818 120.818 122.235 -1.417 RESID 66 (A): HA 3.720 3.720 4.048 -0.328 RESID 66 (A): C 178.411 178.411 178.648 -0.237 RESID 66 (A): CA 53.016 53.016 53.522 -0.506 RESID 66 (A): CB 17.840 17.840 17.484 0.356 RESID 66 (A): H 8.451 8.451 8.239 0.212 RESID 67 (G): N 112.260 112.260 113.430 -1.170 RESID 67 (G): C 173.296 173.296 174.237 -0.941 RESID 67 (G): CA 45.025 45.025 44.802 0.223 RESID 67 (G): H 9.600 9.600 9.320 0.280 RESID 68 (D): N 121.293 121.293 123.207 -1.914 RESID 68 (D): HA 4.861 4.861 4.821 0.040 RESID 68 (D): C 174.937 174.937 174.795 0.142 RESID 68 (D): CA 55.641 55.641 55.499 0.142 RESID 68 (D): CB 40.696 40.696 42.314 -1.618 RESID 68 (D): H 8.043 8.043 8.097 -0.054 RESID 69 (E): N 122.814 122.814 119.802 3.012 RESID 69 (E): C 177.202 177.202 176.000 1.202 RESID 69 (E): CA 54.472 54.472 55.562 -1.090 RESID 69 (E): CB 32.800 32.800 31.153 1.647 RESID 69 (E): H 8.455 8.455 8.117 0.338 RESID 70 (I): N 125.862 125.862 127.656 -1.794 RESID 70 (I): HA 4.526 4.526 4.534 -0.008 RESID 70 (I): C 175.035 175.035 175.864 -0.829 RESID 70 (I): CA 60.918 60.918 60.293 0.625 RESID 70 (I): CB 39.236 39.236 37.642 1.594 RESID 70 (I): H 8.619 8.619 9.192 -0.573 RESID 71 (T): N 115.507 115.507 122.224 -6.717 RESID 71 (T): HA 4.513 4.513 4.324 0.189 RESID 71 (T): C 176.425 176.425 174.596 1.829 RESID 71 (T): CA 61.158 61.158 62.989 -1.831 RESID 71 (T): CB 69.604 69.604 69.388 0.216 RESID 71 (T): H 9.242 9.242 8.387 0.855 RESID 72 (G): N 111.789 111.789 108.408 3.381 RESID 72 (G): C 170.981 170.981 171.665 -0.684 RESID 72 (G): CA 46.554 46.554 45.477 1.077 RESID 72 (G): H 7.883 7.883 7.804 0.079 RESID 73 (V): N 119.277 119.277 116.857 2.420 RESID 73 (V): C 175.951 175.951 175.990 -0.039 RESID 73 (V): CA 60.982 60.982 60.005 0.977 RESID 73 (V): CB 36.197 36.197 34.132 2.065 RESID 73 (V): H 8.424 8.424 8.477 -0.053 RESID 74 (N): N 127.731 127.731 123.968 3.763 RESID 74 (N): HA 4.520 4.520 4.337 0.183 RESID 74 (N): C 174.878 174.878 175.317 -0.439 RESID 74 (N): CA 54.418 54.418 54.593 -0.175 RESID 74 (N): CB 36.655 36.655 38.057 -1.402 RESID 74 (N): H 10.384 10.384 9.423 0.961 RESID 75 (G): N 104.633 104.633 104.041 0.592 RESID 75 (G): C 173.610 173.610 173.200 0.410 RESID 75 (G): CA 45.261 45.261 44.912 0.349 RESID 75 (G): H 8.926 8.926 8.596 0.330 RESID 76 (R): N 120.451 120.451 121.360 -0.909 RESID 76 (R): HA 4.501 4.501 4.575 -0.074 RESID 76 (R): C 175.085 175.085 175.529 -0.444 RESID 76 (R): CA 54.252 54.252 54.167 0.085 RESID 76 (R): CB 31.482 31.482 31.526 -0.044 RESID 76 (R): H 7.753 7.753 8.094 -0.341 RESID 77 (S): N 116.586 116.586 118.937 -2.351 RESID 77 (S): HA 4.483 4.483 4.432 0.051 RESID 77 (S): C 176.953 176.953 176.363 0.590 RESID 77 (S): CA 58.292 58.292 59.908 -1.616 RESID 77 (S): CB 63.643 63.643 63.533 0.110 RESID 77 (S): H 8.555 8.555 8.840 -0.285 RESID 78 (I): N 116.618 116.618 122.333 -5.715 RESID 78 (I): HA 4.420 4.420 4.184 0.236 RESID 78 (I): C 175.072 175.072 176.875 -1.803 RESID 78 (I): CA 59.122 59.122 61.596 -2.474 RESID 78 (I): CB 36.758 36.758 37.142 -0.384 RESID 78 (I): H 7.599 7.599 8.490 -0.891 RESID 79 (K): N 123.287 123.287 122.222 1.065 RESID 79 (K): HA 4.049 4.049 4.089 -0.040 RESID 79 (K): C 178.333 178.333 177.992 0.341 RESID 79 (K): CA 58.321 58.321 58.308 0.013 RESID 79 (K): CB 31.635 31.635 31.859 -0.224 RESID 79 (K): H 7.898 7.898 8.275 -0.377 RESID 80 (G): N 114.933 114.933 107.306 7.627 RESID 80 (G): C 174.385 174.385 174.577 -0.192 RESID 80 (G): CA 45.518 45.518 45.720 -0.202 RESID 80 (G): H 8.999 8.999 8.005 0.994 RESID 81 (K): N 119.403 119.403 118.461 0.942 RESID 81 (K): HA 4.043 4.043 4.636 -0.593 RESID 81 (K): C 177.064 177.064 174.692 2.372 RESID 81 (K): CA 54.722 54.722 55.190 -0.468 RESID 81 (K): CB 33.560 33.560 33.188 0.372 RESID 81 (K): H 7.845 7.845 8.026 -0.181 RESID 82 (T): N 112.066 112.066 108.849 3.217 RESID 82 (T): HA 4.666 4.666 4.796 -0.130 RESID 82 (T): C 175.955 175.955 175.713 0.242 RESID 82 (T): CA 60.438 60.438 60.523 -0.085 RESID 82 (T): CB 71.629 71.629 72.961 -1.332 RESID 82 (T): H 9.153 9.153 7.792 1.361 RESID 83 (K): N 118.730 118.730 122.057 -3.327 RESID 83 (K): HA 3.870 3.870 3.939 -0.069 RESID 83 (K): C 177.464 177.464 178.469 -1.005 RESID 83 (K): CA 60.357 60.357 60.058 0.299 RESID 83 (K): CB 31.350 31.350 31.439 -0.090 RESID 83 (K): H 8.969 8.969 8.207 0.762 RESID 84 (V): N 117.444 117.444 118.938 -1.494 RESID 84 (V): HA 3.633 3.633 3.653 -0.020 RESID 84 (V): C 178.315 178.315 177.615 0.700 RESID 84 (V): CA 66.079 66.079 65.825 0.254 RESID 84 (V): CB 32.091 32.091 31.584 0.507 RESID 84 (V): H 7.631 7.631 8.343 -0.712 RESID 85 (E): N 120.890 120.890 119.129 1.761 RESID 85 (E): HA 3.964 3.964 4.116 -0.152 RESID 85 (E): C 179.971 179.971 178.851 1.120 RESID 85 (E): CA 59.316 59.316 59.295 0.021 RESID 85 (E): CB 30.355 30.355 29.686 0.669 RESID 85 (E): H 7.617 7.617 7.595 0.022 RESID 86 (V): N 121.246 121.246 118.777 2.469 RESID 86 (V): HA 3.630 3.630 3.787 -0.157 RESID 86 (V): C 177.217 177.217 177.580 -0.363 RESID 86 (V): CA 66.678 66.678 65.867 0.811 RESID 86 (V): CB 31.307 31.307 30.681 0.626 RESID 86 (V): H 8.368 8.368 8.315 0.053 RESID 87 (A): N 122.148 122.148 122.630 -0.482 RESID 87 (A): HA 3.947 3.947 3.917 0.030 RESID 87 (A): C 179.545 179.545 179.248 0.297 RESID 87 (A): CA 55.851 55.851 55.485 0.366 RESID 87 (A): CB 18.491 18.491 17.883 0.608 RESID 87 (A): H 8.577 8.577 8.453 0.124 RESID 88 (K): N 117.733 117.733 119.126 -1.393 RESID 88 (K): HA 4.051 4.051 3.991 0.060 RESID 88 (K): CA 59.393 59.393 59.367 0.026 RESID 88 (K): CB 32.058 32.058 32.263 -0.205 RESID 88 (K): H 7.854 7.854 7.387 0.467 RESID 89 (M): N 117.676 117.676 118.233 -0.557 RESID 89 (M): HA 4.048 4.048 4.045 0.003 RESID 89 (M): C 178.791 178.791 178.935 -0.144 RESID 89 (M): CA 59.128 59.128 59.614 -0.486 RESID 89 (M): CB 33.801 33.801 32.591 1.210 RESID 89 (M): H 7.759 7.759 8.103 -0.344 RESID 90 (I): N 117.305 117.305 119.793 -2.488 RESID 90 (I): HA 3.590 3.590 3.634 -0.044 RESID 90 (I): C 178.658 178.658 178.444 0.214 RESID 90 (I): CA 65.482 65.482 65.287 0.195 RESID 90 (I): CB 38.845 38.845 37.824 1.021 RESID 90 (I): H 7.972 7.972 8.334 -0.362 RESID 91 (Q): N 120.935 120.935 119.142 1.793 RESID 91 (Q): HA 3.998 3.998 4.001 -0.003 RESID 91 (Q): C 178.274 178.274 178.492 -0.218 RESID 91 (Q): CA 59.151 59.151 58.534 0.617 RESID 91 (Q): CB 28.934 28.934 28.791 0.143 RESID 91 (Q): H 8.826 8.826 8.337 0.489 RESID 92 (E): N 115.213 115.213 120.398 -5.185 RESID 92 (E): HA 4.061 4.061 4.143 -0.082 RESID 92 (E): C 176.824 176.824 178.996 -2.172 RESID 92 (E): CA 58.006 58.006 59.224 -1.218 RESID 92 (E): CB 29.890 29.890 29.873 0.016 RESID 92 (E): H 8.020 8.020 8.507 -0.487 RESID 93 (V): N 119.047 119.047 117.058 1.989 RESID 93 (V): HA 3.930 3.930 4.142 -0.212 RESID 93 (V): C 176.016 176.016 174.908 1.108 RESID 93 (V): CA 63.153 63.153 61.121 2.032 RESID 93 (V): CB 32.154 32.154 29.259 2.895 RESID 93 (V): H 7.073 7.073 7.559 -0.486 RESID 94 (K): N 128.366 128.366 119.846 8.520 RESID 94 (K): C 177.460 177.460 177.610 -0.150 RESID 94 (K): CA 55.753 55.753 57.551 -1.798 RESID 94 (K): CB 32.332 32.332 32.164 0.168 RESID 94 (K): H 8.762 8.762 7.871 0.891 RESID 95 (G): N 112.528 112.528 112.580 -0.052 RESID 95 (G): C 173.468 173.468 173.700 -0.232 RESID 95 (G): CA 46.243 46.243 44.878 1.365 RESID 95 (G): H 8.673 8.673 8.965 -0.292 RESID 96 (E): N 121.485 121.485 119.555 1.930 RESID 96 (E): HA 4.749 4.749 5.077 -0.328 RESID 96 (E): C 174.583 174.583 174.167 0.416 RESID 96 (E): CA 55.821 55.821 54.776 1.045 RESID 96 (E): CB 31.410 31.410 34.002 -2.592 RESID 96 (E): H 8.297 8.297 7.744 0.553 RESID 97 (V): N 120.501 120.501 111.913 8.588 RESID 97 (V): HA 4.665 4.665 4.648 0.017 RESID 97 (V): C 173.047 173.047 173.879 -0.832 RESID 97 (V): CA 60.114 60.114 60.355 -0.241 RESID 97 (V): CB 35.184 35.184 35.248 -0.064 RESID 97 (V): H 9.096 9.096 8.482 0.614 RESID 98 (T): N 125.019 125.019 120.024 4.995 RESID 98 (T): HA 4.076 4.076 5.184 -1.108 RESID 98 (T): C 173.807 173.807 173.573 0.234 RESID 98 (T): CA 61.735 61.735 61.840 -0.105 RESID 98 (T): CB 69.531 69.531 70.444 -0.913 RESID 98 (T): H 9.352 9.352 8.281 1.071 RESID 99 (I): N 128.383 128.383 123.943 4.440 RESID 99 (I): HA 4.661 4.661 4.725 -0.064 RESID 99 (I): C 174.614 174.614 174.162 0.452 RESID 99 (I): CA 58.258 58.258 59.173 -0.915 RESID 99 (I): CB 38.528 38.528 38.976 -0.448 RESID 99 (I): H 9.329 9.329 9.074 0.255 RESID 100 (H): N 128.279 128.279 128.024 0.255 RESID 100 (H): HA 4.948 4.948 5.400 -0.452 RESID 100 (H): C 174.787 174.787 174.521 0.266 RESID 100 (H): CA 54.620 54.620 53.560 1.060 RESID 100 (H): H 8.647 8.647 8.962 -0.315 RESID 101 (Y): N 121.320 121.320 124.011 -2.691 RESID 101 (Y): HA 5.947 5.947 5.336 0.611 RESID 101 (Y): C 173.769 173.769 173.501 0.268 RESID 101 (Y): CA 55.669 55.669 54.588 1.081 RESID 101 (Y): CB 42.195 42.195 40.954 1.241 RESID 101 (Y): H 8.414 8.414 8.415 -0.001 RESID 102 (N): N 116.679 116.679 116.481 0.198 RESID 102 (N): HA 5.335 5.335 5.145 0.190 RESID 102 (N): C 175.406 175.406 174.710 0.696 RESID 102 (N): CA 51.961 51.961 51.521 0.440 RESID 102 (N): CB 41.800 41.800 41.994 -0.194 RESID 102 (N): H 9.282 9.282 8.739 0.543 RESID 103 (K): N 124.129 124.129 119.737 4.392 RESID 103 (K): C 176.678 176.678 177.517 -0.839 RESID 103 (K): CA 55.006 55.006 56.108 -1.102 RESID 103 (K): H 8.949 8.949 8.596 0.353 RESID 104 (L): N 127.043 127.043 118.493 8.550 RESID 104 (L): HA 4.425 4.425 3.926 0.499 RESID 104 (L): CA 55.060 55.060 57.323 -2.263 RESID 104 (L): CB 42.559 42.559 40.426 2.133 RESID 104 (L): H 9.150 9.150 8.034 1.116 RESID 105 (Q): HA 4.315 4.315 4.528 -0.213 RESID 105 (Q): C 175.070 175.070 174.045 1.025 RESID 105 (Q): CA 55.490 55.490 55.709 -0.219 RESID 105 (Q): CB 28.909 28.909 29.654 -0.745 RESID 106 (A): N 125.133 125.133 125.388 -0.255 RESID 106 (A): HA 4.366 4.366 4.840 -0.474 RESID 106 (A): C 176.392 176.392 174.687 1.705 RESID 106 (A): CA 51.723 51.723 51.752 -0.028 RESID 106 (A): CB 20.185 20.185 22.593 -2.408 RESID 106 (A): H 8.226 8.226 7.951 0.275 RESID 107 (D): N 122.013 122.013 118.114 3.899 RESID 107 (D): HA 4.413 4.413 5.030 -0.617 RESID 107 (D): C 175.019 175.019 174.123 0.896 RESID 107 (D): CA 55.642 55.642 52.986 2.655 RESID 107 (D): CB 41.266 41.266 42.591 -1.325 RESID 107 (D): H 8.429 8.429 8.269 0.160 RESID 108 (P): HA 4.207 4.207 3.750 0.457 RESID 108 (P): C 178.840 178.840 178.004 0.836 RESID 108 (P): CA 65.396 65.396 65.703 -0.307 RESID 108 (P): CB 32.181 32.181 31.704 0.477 RESID 109 (K): N 117.942 117.942 115.422 2.520 RESID 109 (K): HA 4.143 4.143 3.977 0.166 RESID 109 (K): C 178.099 178.099 179.208 -1.109 RESID 109 (K): CA 58.167 58.167 59.051 -0.884 RESID 109 (K): CB 31.649 31.649 31.593 0.056 RESID 109 (K): H 8.335 8.335 8.718 -0.383 RESID 110 (Q): N 119.159 119.159 118.290 0.869 RESID 110 (Q): HA 4.130 4.130 4.261 -0.131 RESID 110 (Q): C 178.298 178.298 178.346 -0.048 RESID 110 (Q): CA 57.660 57.660 56.982 0.678 RESID 110 (Q): CB 28.720 28.720 28.632 0.088 RESID 110 (Q): H 7.985 7.985 7.947 0.038 RESID 111 (L): N 120.490 120.490 122.424 -1.934 RESID 111 (L): HA 3.877 3.877 4.184 -0.307 RESID 111 (L): C 177.729 177.729 178.335 -0.606 RESID 111 (L): CA 57.049 57.049 57.817 -0.768 RESID 111 (L): CB 41.466 41.466 41.516 -0.050 RESID 111 (L): H 7.994 7.994 8.429 -0.435 RESID 112 (E): N 118.251 118.251 117.380 0.871 RESID 112 (E): HA 3.972 3.972 4.056 -0.084 RESID 112 (E): C 178.402 178.402 178.029 0.373 RESID 112 (E): CA 59.056 59.056 58.801 0.255 RESID 112 (E): CB 29.732 29.732 29.007 0.725 RESID 112 (E): H 7.760 7.760 7.738 0.022 RESID 113 (V): N 117.229 117.229 118.468 -1.239 RESID 113 (V): HA 3.762 3.762 3.840 -0.078 RESID 113 (V): C 178.107 178.107 178.153 -0.046 RESID 113 (V): CA 64.791 64.791 65.046 -0.255 RESID 113 (V): CB 32.149 32.149 31.921 0.228 RESID 113 (V): H 7.437 7.437 7.355 0.082 RESID 114 (L): N 122.124 122.124 121.025 1.099 RESID 114 (L): HA 4.033 4.033 4.162 -0.129 RESID 114 (L): C 178.506 178.506 177.439 1.067 RESID 114 (L): CA 57.243 57.243 57.375 -0.132 RESID 114 (L): CB 42.028 42.028 42.704 -0.676 RESID 114 (L): H 7.765 7.765 7.574 0.191 RESID 115 (F): N 115.346 115.346 118.674 -3.328 RESID 115 (F): HA 4.224 4.224 4.817 -0.593 RESID 115 (F): C 175.621 175.621 175.059 0.562 RESID 115 (F): CA 57.537 57.537 56.508 1.029 RESID 115 (F): CB 38.057 38.057 38.809 -0.752 RESID 115 (F): H 7.805 7.805 7.728 0.077 RESID 116 (Q): N 119.021 119.021 119.579 -0.558 RESID 116 (Q): HA 4.407 4.407 3.820 0.587 RESID 116 (Q): C 176.402 176.402 175.302 1.100 RESID 116 (Q): CA 55.521 55.521 58.617 -3.095 RESID 116 (Q): CB 29.170 29.170 27.303 1.867 RESID 116 (Q): H 7.974 7.974 7.853 0.121 RESID 117 (G): N 108.868 108.868 105.178 3.690 RESID 117 (G): CA 45.124 45.124 45.688 -0.563 RESID 117 (G): H 8.195 8.195 8.161 0.034 RESID 118 (P): HA 4.490 4.490 4.440 0.050 RESID 118 (P): C 176.001 176.001 176.513 -0.512 RESID 118 (P): CA 63.523 63.523 63.461 0.062 RESID 118 (P): CB 32.078 32.078 31.748 0.330 RESID 119 (Q): N 126.950 126.950 123.789 3.161 RESID 119 (Q): C 181.211 181.211 174.717 6.494 RESID 119 (Q): CA 57.416 57.416 55.388 2.028 RESID 119 (Q): H 8.079 8.079 8.297 -0.218 RESID 123 (R): C 174.608 174.608 174.907 -0.299 RESID 123 (R): CA 55.099 55.099 56.178 -1.079 RESID 124 (H): N 122.212 122.212 120.171 2.041 RESID 124 (H): HA 4.718 4.718 4.861 -0.143 RESID 124 (H): C 176.040 176.040 174.141 1.899 RESID 124 (H): CA 54.213 54.213 54.630 -0.417 RESID 124 (H): CB 31.164 31.164 28.255 2.909 RESID 124 (H): H 7.640 7.640 7.974 -0.334 RESID 125 (W): C 176.168 176.168 173.966 2.202 RESID 126 (L): N 121.893 121.893 120.619 1.274 RESID 126 (L): HA 4.869 4.869 4.584 0.285 RESID 126 (L): CA 54.151 54.151 53.181 0.970 RESID 126 (L): CB 45.144 45.144 45.197 -0.053 RESID 126 (L): H 8.606 8.606 8.271 0.335 RESID 127 (K): N 125.850 125.850 120.554 5.296 RESID 127 (K): HA 4.203 4.203 5.180 -0.977 RESID 127 (K): C 175.564 175.564 174.499 1.065 RESID 127 (K): CA 57.252 57.252 55.283 1.969 RESID 127 (K): CB 33.406 33.406 34.813 -1.407 RESID 127 (K): H 8.647 8.647 8.166 0.481 N HA C CA CB H RESID 16 (G): -1.482 ----- -0.620 0.330 ----- 0.353 RESID 17 (I): -0.426 -0.088 -0.591 0.752 -0.731 0.285 RESID 18 (P): ----- ----- 0.061 -1.962 0.366 ----- RESID 19 (V): 5.603 0.144 0.937 0.446 -0.841 0.959 RESID 20 (P): ----- 1.155 1.701 -0.225 1.596 ----- RESID 21 (G): -2.933 ----- 0.103 1.023 ----- 0.334 RESID 22 (K): -1.319 -1.409 -0.581 0.245 -0.587 0.431 RESID 23 (V): 3.354 0.024 -1.732 0.053 -0.022 0.534 RESID 24 (T): 6.980 -0.034 -0.447 1.623 0.194 0.495 RESID 25 (L): 1.082 -0.043 0.049 -0.501 0.674 0.818 RESID 26 (Q): 3.534 -0.098 -0.268 0.340 -2.599 0.202 RESID 27 (K): -2.883 -0.144 0.233 -0.759 1.571 -0.074 RESID 28 (D): -0.575 -0.040 0.584 -1.016 -0.045 0.316 RESID 29 (A): -0.839 0.053 0.322 -0.080 -0.379 -0.031 RESID 30 (Q): 1.105 0.100 -0.392 0.334 -0.429 -0.090 RESID 31 (N): -1.114 -0.084 0.442 -0.093 -0.031 0.614 RESID 32 (L): 5.773 -0.046 1.818 0.835 1.176 -0.194 RESID 33 (I): 0.602 0.255 -0.416 1.275 -0.253 3.116 RESID 34 (G): 2.874 ----- 0.385 0.741 ----- 1.171 RESID 35 (I): -2.152 0.002 0.788 0.593 -0.366 0.679 RESID 36 (S): -1.912 -0.853 1.790 -1.062 0.338 0.378 RESID 37 (I): -7.520 ----- -1.331 -0.080 1.491 0.398 RESID 38 (G): -3.006 ----- ----- -0.165 ----- -0.272 RESID 39 (G): 2.469 ----- -0.356 ----- ----- -0.185 RESID 40 (G): 1.982 ----- 0.267 1.742 ----- 0.031 RESID 41 (A): -0.677 0.380 ----- -3.276 2.971 -0.275 RESID 43 (Y): ----- 0.118 ----- 0.705 -0.698 ----- RESID 44 (C): 1.208 0.607 ----- -0.618 0.750 -0.456 RESID 45 (P): ----- -0.075 ----- 0.578 0.064 ----- RESID 46 (C): 2.421 ----- -2.424 1.864 -2.790 0.080 RESID 47 (L): 7.975 0.304 0.503 -2.843 2.308 -0.587 RESID 48 (Y): -0.890 0.244 -0.002 -2.482 3.213 1.040 RESID 49 (I): -2.359 -0.514 1.567 2.996 -1.476 0.153 RESID 50 (V): ----- 0.074 -0.973 -2.181 -0.758 ----- RESID 51 (Q): 2.415 -0.342 -0.033 -0.117 0.445 -0.567 RESID 52 (V): 4.106 -0.789 2.094 2.025 -2.424 0.298 RESID 53 (F): 5.989 -0.413 -0.604 1.273 -1.148 0.170 RESID 54 (D): -0.893 -0.068 0.372 -1.359 0.103 -0.123 RESID 55 (N): 0.708 -0.523 -1.575 1.970 -2.362 1.288 RESID 56 (T): -7.274 0.575 ----- -0.484 -0.490 -0.856 RESID 57 (P): ----- 0.197 2.107 0.269 1.680 ----- RESID 58 (A): -2.746 0.017 1.057 -0.015 0.734 1.122 RESID 59 (A): 2.677 -0.044 -0.060 0.285 0.825 0.244 RESID 60 (L): -0.648 -0.150 0.810 -0.848 0.116 0.135 RESID 61 (D): -0.783 -0.185 -0.665 2.536 3.218 -0.271 RESID 62 (G): -5.180 ----- -0.037 0.271 ----- -0.568 RESID 63 (T): 4.636 0.006 2.415 3.664 1.717 0.596 RESID 64 (V): -0.547 -0.439 -0.699 0.890 2.152 0.686 RESID 65 (A): -0.032 0.027 -1.391 -0.548 3.115 1.182 RESID 66 (A): -1.417 -0.328 -0.237 -0.506 0.356 0.212 RESID 67 (G): -1.170 ----- -0.941 0.223 ----- 0.280 RESID 68 (D): -1.914 0.040 0.142 0.142 -1.618 -0.054 RESID 69 (E): 3.012 ----- 1.202 -1.090 1.647 0.338 RESID 70 (I): -1.794 -0.008 -0.829 0.625 1.594 -0.573 RESID 71 (T): -6.717 0.189 1.829 -1.831 0.216 0.855 RESID 72 (G): 3.381 ----- -0.684 1.077 ----- 0.079 RESID 73 (V): 2.420 ----- -0.039 0.977 2.065 -0.053 RESID 74 (N): 3.763 0.183 -0.439 -0.175 -1.402 0.961 RESID 75 (G): 0.592 ----- 0.410 0.349 ----- 0.330 RESID 76 (R): -0.909 -0.074 -0.444 0.085 -0.044 -0.341 RESID 77 (S): -2.351 0.051 0.590 -1.616 0.110 -0.285 RESID 78 (I): -5.715 0.236 -1.803 -2.474 -0.384 -0.891 RESID 79 (K): 1.065 -0.040 0.341 0.013 -0.224 -0.377 RESID 80 (G): 7.627 ----- -0.192 -0.202 ----- 0.994 RESID 81 (K): 0.942 -0.593 2.372 -0.468 0.372 -0.181 RESID 82 (T): 3.217 -0.130 0.242 -0.085 -1.332 1.361 RESID 83 (K): -3.327 -0.069 -1.005 0.299 -0.090 0.762 RESID 84 (V): -1.494 -0.020 0.700 0.254 0.507 -0.712 RESID 85 (E): 1.761 -0.152 1.120 0.021 0.669 0.022 RESID 86 (V): 2.469 -0.157 -0.363 0.811 0.626 0.053 RESID 87 (A): -0.482 0.030 0.297 0.366 0.608 0.124 RESID 88 (K): -1.393 0.060 ----- 0.026 -0.205 0.467 RESID 89 (M): -0.557 0.003 -0.144 -0.486 1.210 -0.344 RESID 90 (I): -2.488 -0.044 0.214 0.195 1.021 -0.362 RESID 91 (Q): 1.793 -0.003 -0.218 0.617 0.143 0.489 RESID 92 (E): -5.185 -0.082 -2.172 -1.218 0.016 -0.487 RESID 93 (V): 1.989 -0.212 1.108 2.032 2.895 -0.486 RESID 94 (K): 8.520 ----- -0.150 -1.798 0.168 0.891 RESID 95 (G): -0.052 ----- -0.232 1.365 ----- -0.292 RESID 96 (E): 1.930 -0.328 0.416 1.045 -2.592 0.553 RESID 97 (V): 8.588 0.017 -0.832 -0.241 -0.064 0.614 RESID 98 (T): 4.995 -1.108 0.234 -0.105 -0.913 1.071 RESID 99 (I): 4.440 -0.064 0.452 -0.915 -0.448 0.255 RESID 100 (H): 0.255 -0.452 0.266 1.060 ----- -0.315 RESID 101 (Y): -2.691 0.611 0.268 1.081 1.241 -0.001 RESID 102 (N): 0.198 0.190 0.696 0.440 -0.194 0.543 RESID 103 (K): 4.392 ----- -0.839 -1.102 ----- 0.353 RESID 104 (L): 8.550 0.499 ----- -2.263 2.133 1.116 RESID 105 (Q): ----- -0.213 1.025 -0.219 -0.745 ----- RESID 106 (A): -0.255 -0.474 1.705 -0.028 -2.408 0.275 RESID 107 (D): 3.899 -0.617 0.896 2.655 -1.325 0.160 RESID 108 (P): ----- 0.457 0.836 -0.307 0.477 ----- RESID 109 (K): 2.520 0.166 -1.109 -0.884 0.056 -0.383 RESID 110 (Q): 0.869 -0.131 -0.048 0.678 0.088 0.038 RESID 111 (L): -1.934 -0.307 -0.606 -0.768 -0.050 -0.435 RESID 112 (E): 0.871 -0.084 0.373 0.255 0.725 0.022 RESID 113 (V): -1.239 -0.078 -0.046 -0.255 0.228 0.082 RESID 114 (L): 1.099 -0.129 1.067 -0.132 -0.676 0.191 RESID 115 (F): -3.328 -0.593 0.562 1.029 -0.752 0.077 RESID 116 (Q): -0.558 0.587 1.100 -3.095 1.867 0.121 RESID 117 (G): 3.690 ----- ----- -0.563 ----- 0.034 RESID 118 (P): ----- 0.050 -0.512 0.062 0.330 ----- RESID 119 (Q): 3.161 ----- 6.494 2.028 ----- -0.218 RESID 123 (R): ----- ----- -0.299 -1.079 ----- ----- RESID 124 (H): 2.041 -0.143 1.899 -0.417 2.909 -0.334 RESID 125 (W): ----- ----- 2.202 ----- ----- ----- RESID 126 (L): 1.274 0.285 ----- 0.970 -0.053 0.335 RESID 127 (K): 5.296 -0.977 1.065 1.969 -1.407 0.481 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 97 Average Difference: -0.752 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 109 Average Difference: 0.060 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 99 Average Difference: -0.243 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 107 Average Difference: -0.078 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 91 Average Difference: -0.236 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 97 Average Difference: -0.216 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.830 0.395 RESID 15 (P): CA 63.508 63.508 63.272 0.236 RESID 15 (P): CB 32.090 32.090 32.290 -0.200 RESID 16 (G): N 108.829 108.829 108.635 0.194 RESID 16 (G): C 173.398 173.398 173.926 -0.528 RESID 16 (G): CA 45.128 45.128 44.296 0.832 RESID 16 (G): H 8.489 8.489 7.907 0.582 RESID 17 (I): N 121.763 121.763 121.654 0.109 RESID 17 (I): HA 4.554 4.554 4.634 -0.080 RESID 17 (I): C 174.332 174.332 174.791 -0.459 RESID 17 (I): CA 58.245 58.245 58.168 0.077 RESID 17 (I): CB 38.762 38.762 38.284 0.478 RESID 17 (I): H 8.014 8.014 8.244 -0.230 RESID 18 (P): C 176.437 176.437 176.440 -0.003 RESID 18 (P): CA 62.667 62.667 64.391 -1.724 RESID 18 (P): CB 32.469 32.469 31.720 0.749 RESID 19 (V): N 123.849 123.849 115.245 8.604 RESID 19 (V): HA 4.550 4.550 4.474 0.076 RESID 19 (V): C 174.453 174.453 173.352 1.101 RESID 19 (V): CA 59.846 59.846 58.194 1.652 RESID 19 (V): CB 33.510 33.510 30.885 2.625 RESID 19 (V): H 8.754 8.754 7.800 0.954 RESID 20 (P): HA 5.338 5.338 4.210 1.128 RESID 20 (P): C 177.585 177.585 176.684 0.901 RESID 20 (P): CA 62.406 62.406 63.147 -0.741 RESID 20 (P): CB 32.891 32.891 31.677 1.214 RESID 21 (G): N 108.426 108.426 111.281 -2.855 RESID 21 (G): C 171.443 171.443 171.271 0.172 RESID 21 (G): CA 44.581 44.581 44.418 0.163 RESID 21 (G): H 8.258 8.258 7.885 0.373 RESID 22 (K): N 117.372 117.372 121.131 -3.759 RESID 22 (K): HA 4.039 4.039 5.280 -1.241 RESID 22 (K): C 174.463 174.463 174.609 -0.146 RESID 22 (K): CA 55.263 55.263 55.213 0.050 RESID 22 (K): CB 35.227 35.227 35.276 -0.049 RESID 22 (K): H 8.175 8.175 8.076 0.099 RESID 23 (V): N 120.387 120.387 123.329 -2.942 RESID 23 (V): HA 4.708 4.708 4.521 0.187 RESID 23 (V): C 171.873 171.873 173.720 -1.847 RESID 23 (V): CA 59.866 59.866 60.066 -0.200 RESID 23 (V): CB 35.269 35.269 35.783 -0.514 RESID 23 (V): H 8.862 8.862 8.326 0.536 RESID 24 (T): N 125.797 125.797 121.392 4.405 RESID 24 (T): HA 5.121 5.121 4.959 0.162 RESID 24 (T): C 173.407 173.407 173.759 -0.352 RESID 24 (T): CA 62.115 62.115 60.315 1.800 RESID 24 (T): CB 69.606 69.606 68.899 0.707 RESID 24 (T): H 8.859 8.859 8.338 0.521 RESID 25 (L): N 127.960 127.960 127.065 0.895 RESID 25 (L): HA 4.809 4.809 4.847 -0.038 RESID 25 (L): C 175.029 175.029 175.187 -0.158 RESID 25 (L): CA 52.623 52.623 52.914 -0.291 RESID 25 (L): CB 46.242 46.242 45.494 0.748 RESID 25 (L): H 9.258 9.258 8.183 1.075 RESID 26 (Q): N 120.858 120.858 117.359 3.499 RESID 26 (Q): HA 4.482 4.482 4.607 -0.125 RESID 26 (Q): C 174.515 174.515 175.443 -0.928 RESID 26 (Q): CA 54.576 54.576 54.389 0.187 RESID 26 (Q): CB 29.516 29.516 31.643 -2.127 RESID 26 (Q): H 8.530 8.530 8.360 0.170 RESID 27 (K): N 119.583 119.583 122.772 -3.189 RESID 27 (K): HA 4.180 4.180 4.301 -0.121 RESID 27 (K): C 177.468 177.468 176.792 0.676 RESID 27 (K): CA 55.956 55.956 56.597 -0.641 RESID 27 (K): CB 34.099 34.099 32.450 1.649 RESID 27 (K): H 8.099 8.099 8.121 -0.022 RESID 28 (D): N 121.439 121.439 121.513 -0.074 RESID 28 (D): HA 4.590 4.590 4.641 -0.051 RESID 28 (D): C 178.392 178.392 177.775 0.617 RESID 28 (D): CA 52.426 52.426 53.480 -1.054 RESID 28 (D): CB 41.377 41.377 42.694 -1.317 RESID 28 (D): H 8.888 8.888 8.530 0.358 RESID 29 (A): N 119.578 119.578 123.650 -4.072 RESID 29 (A): HA 4.188 4.188 4.087 0.101 RESID 29 (A): C 178.763 178.763 178.286 0.477 RESID 29 (A): CA 54.434 54.434 54.578 -0.144 RESID 29 (A): CB 18.293 18.293 18.727 -0.434 RESID 29 (A): H 8.392 8.392 8.691 -0.299 RESID 30 (Q): N 117.564 117.564 116.695 0.869 RESID 30 (Q): HA 4.399 4.399 4.361 0.038 RESID 30 (Q): C 175.168 175.168 175.512 -0.344 RESID 30 (Q): CA 55.339 55.339 55.194 0.145 RESID 30 (Q): CB 28.589 28.589 29.340 -0.751 RESID 30 (Q): H 8.353 8.353 7.829 0.524 RESID 31 (N): N 115.365 115.365 116.606 -1.241 RESID 31 (N): HA 4.315 4.315 4.390 -0.075 RESID 31 (N): C 174.043 174.043 172.854 1.189 RESID 31 (N): CA 54.303 54.303 54.406 -0.102 RESID 31 (N): CB 37.610 37.610 37.651 -0.041 RESID 31 (N): H 8.521 8.521 8.299 0.222 RESID 32 (L): N 118.660 118.660 111.141 7.519 RESID 32 (L): HA 4.900 4.900 4.833 0.067 RESID 32 (L): C 178.117 178.117 176.633 1.484 RESID 32 (L): CA 53.957 53.957 53.274 0.683 RESID 32 (L): CB 44.774 44.774 43.538 1.236 RESID 32 (L): H 8.155 8.155 7.358 0.797 RESID 33 (I): N 116.785 116.785 115.393 1.392 RESID 33 (I): HA 4.674 4.674 4.549 0.125 RESID 33 (I): C 176.185 176.185 176.537 -0.352 RESID 33 (I): CA 62.602 62.602 61.360 1.242 RESID 33 (I): CB 39.016 39.016 39.177 -0.161 RESID 33 (I): H 11.488 11.488 8.059 3.429 RESID 34 (G): N 111.234 111.234 107.985 3.249 RESID 34 (G): C 173.993 173.993 173.661 0.332 RESID 34 (G): CA 45.980 45.980 45.027 0.953 RESID 34 (G): H 9.854 9.854 8.037 1.817 RESID 35 (I): N 111.117 111.117 114.786 -3.669 RESID 35 (I): HA 5.535 5.535 5.395 0.140 RESID 35 (I): C 175.033 175.033 174.535 0.498 RESID 35 (I): CA 58.415 58.415 57.958 0.457 RESID 35 (I): CB 41.577 41.577 41.237 0.340 RESID 35 (I): H 7.835 7.835 7.427 0.408 RESID 36 (S): N 114.908 114.908 115.726 -0.818 RESID 36 (S): HA 4.232 4.232 4.912 -0.680 RESID 36 (S): C 174.735 174.735 172.841 1.894 RESID 36 (S): CA 56.121 56.121 57.404 -1.283 RESID 36 (S): CB 66.097 66.097 65.830 0.267 RESID 36 (S): H 8.623 8.623 8.404 0.219 RESID 37 (I): N 117.739 117.739 125.283 -7.544 RESID 37 (I): C 174.340 174.340 176.151 -1.811 RESID 37 (I): CA 59.123 59.123 58.498 0.625 RESID 37 (I): CB 41.637 41.637 38.947 2.690 RESID 37 (I): H 9.130 9.130 8.945 0.185 RESID 38 (G): N 108.069 108.069 114.597 -6.528 RESID 38 (G): CA 44.112 44.112 44.087 0.025 RESID 38 (G): H 8.841 8.841 9.163 -0.322 RESID 39 (G): N 109.016 109.016 108.651 0.365 RESID 39 (G): C 173.956 173.956 175.167 -1.211 RESID 39 (G): H 8.187 8.187 8.470 -0.283 RESID 40 (G): N 111.783 111.783 109.310 2.473 RESID 40 (G): C 174.255 174.255 173.501 0.754 RESID 40 (G): CA 47.098 47.098 45.605 1.494 RESID 40 (G): H 8.275 8.275 8.783 -0.508 RESID 41 (A): N 123.128 123.128 120.734 2.394 RESID 41 (A): HA 4.559 4.559 4.696 -0.137 RESID 41 (A): CA 51.073 51.073 51.342 -0.268 RESID 41 (A): CB 21.926 21.926 20.337 1.589 RESID 41 (A): H 8.012 8.012 7.278 0.734 RESID 43 (Y): HA 4.549 4.549 4.452 0.097 RESID 43 (Y): CA 57.147 57.147 60.831 -3.683 RESID 43 (Y): CB 37.495 37.495 38.760 -1.265 RESID 44 (C): N 119.332 119.332 116.820 2.512 RESID 44 (C): HA 4.859 4.859 4.801 0.058 RESID 44 (C): CA 57.406 57.406 55.961 1.445 RESID 44 (C): CB 27.673 27.673 28.132 -0.459 RESID 44 (C): H 7.504 7.504 8.377 -0.873 RESID 45 (P): HA 4.413 4.413 4.604 -0.191 RESID 45 (P): CA 64.885 64.885 62.949 1.936 RESID 45 (P): CB 32.318 32.318 29.843 2.475 RESID 46 (C): N 117.327 117.327 119.703 -2.376 RESID 46 (C): C 172.064 172.064 173.341 -1.277 RESID 46 (C): CA 60.066 60.066 58.087 1.979 RESID 46 (C): CB 28.715 28.715 31.186 -2.471 RESID 46 (C): H 7.973 7.973 8.174 -0.201 RESID 47 (L): N 124.270 124.270 121.737 2.533 RESID 47 (L): HA 4.928 4.928 4.399 0.529 RESID 47 (L): C 175.076 175.076 175.387 -0.311 RESID 47 (L): CA 53.278 53.278 55.153 -1.875 RESID 47 (L): CB 44.321 44.321 42.385 1.936 RESID 47 (L): H 8.629 8.629 8.396 0.233 RESID 48 (Y): N 119.326 119.326 116.785 2.541 RESID 48 (Y): HA 5.255 5.255 4.827 0.428 RESID 48 (Y): C 175.766 175.766 176.630 -0.864 RESID 48 (Y): CA 56.696 56.696 59.537 -2.841 RESID 48 (Y): CB 42.590 42.590 38.721 3.869 RESID 48 (Y): H 8.761 8.761 7.457 1.304 RESID 49 (I): N 120.259 120.259 123.097 -2.838 RESID 49 (I): HA 4.215 4.215 4.623 -0.408 RESID 49 (I): C 177.429 177.429 175.650 1.779 RESID 49 (I): CA 62.456 62.456 59.447 3.009 RESID 49 (I): CB 37.352 37.352 37.531 -0.179 RESID 49 (I): H 8.959 8.959 8.993 -0.034 RESID 50 (V): HA 3.937 3.937 3.820 0.117 RESID 50 (V): C 174.408 174.408 175.452 -1.044 RESID 50 (V): CA 62.259 62.259 64.417 -2.158 RESID 50 (V): CB 31.584 31.584 32.310 -0.726 RESID 51 (Q): N 116.821 116.821 114.952 1.869 RESID 51 (Q): HA 4.103 4.103 4.437 -0.334 RESID 51 (Q): C 172.856 172.856 172.811 0.045 RESID 51 (Q): CA 55.127 55.127 55.135 -0.008 RESID 51 (Q): CB 32.376 32.376 32.111 0.265 RESID 51 (Q): H 6.967 6.967 7.478 -0.511 RESID 52 (V): N 123.482 123.482 119.458 4.024 RESID 52 (V): HA 4.277 4.277 4.962 -0.685 RESID 52 (V): C 176.198 176.198 173.949 2.249 RESID 52 (V): CA 61.574 61.574 59.566 2.008 RESID 52 (V): CB 32.875 32.875 35.229 -2.354 RESID 52 (V): H 8.447 8.447 8.116 0.331 RESID 53 (F): N 128.296 128.296 122.163 6.133 RESID 53 (F): HA 4.400 4.400 4.831 -0.431 RESID 53 (F): C 175.299 175.299 175.970 -0.671 RESID 53 (F): CA 58.494 58.494 57.169 1.325 RESID 53 (F): CB 39.561 39.561 40.828 -1.267 RESID 53 (F): H 8.707 8.707 8.474 0.233 RESID 54 (D): N 122.696 122.696 123.760 -1.064 RESID 54 (D): HA 4.272 4.272 4.273 -0.001 RESID 54 (D): C 176.837 176.837 176.382 0.455 RESID 54 (D): CA 55.291 55.291 57.095 -1.804 RESID 54 (D): CB 41.093 41.093 41.042 0.051 RESID 54 (D): H 8.901 8.901 9.022 -0.121 RESID 55 (N): N 113.923 113.923 112.991 0.932 RESID 55 (N): HA 4.258 4.258 4.778 -0.520 RESID 55 (N): C 173.714 173.714 175.305 -1.591 RESID 55 (N): CA 54.958 54.958 53.002 1.956 RESID 55 (N): CB 37.150 37.150 39.345 -2.195 RESID 55 (N): H 9.319 9.319 8.107 1.212 RESID 56 (T): N 108.020 108.020 114.174 -6.154 RESID 56 (T): HA 5.377 5.377 4.932 0.445 RESID 56 (T): CA 59.712 59.712 59.681 0.031 RESID 56 (T): CB 69.529 69.529 70.210 -0.681 RESID 56 (T): H 7.149 7.149 8.005 -0.856 RESID 57 (P): HA 4.304 4.304 4.098 0.206 RESID 57 (P): C 180.141 180.141 178.116 2.025 RESID 57 (P): CA 66.090 66.090 65.693 0.397 RESID 57 (P): CB 33.194 33.194 31.461 1.733 RESID 58 (A): N 116.854 116.854 120.148 -3.294 RESID 58 (A): HA 4.035 4.035 4.000 0.035 RESID 58 (A): C 180.647 180.647 179.493 1.154 RESID 58 (A): CA 55.195 55.195 55.271 -0.076 RESID 58 (A): CB 18.880 18.880 18.121 0.759 RESID 58 (A): H 8.938 8.938 7.831 1.107 RESID 59 (A): N 123.250 123.250 121.102 2.148 RESID 59 (A): HA 4.030 4.030 4.152 -0.122 RESID 59 (A): C 179.852 179.852 179.695 0.157 RESID 59 (A): CA 54.939 54.939 54.516 0.423 RESID 59 (A): CB 19.688 19.688 18.452 1.236 RESID 59 (A): H 7.658 7.658 7.438 0.220 RESID 60 (L): N 118.654 118.654 119.527 -0.873 RESID 60 (L): HA 4.026 4.026 4.123 -0.097 RESID 60 (L): C 179.238 179.238 178.618 0.620 RESID 60 (L): CA 57.261 57.261 58.072 -0.811 RESID 60 (L): CB 41.445 41.445 40.894 0.551 RESID 60 (L): H 8.636 8.636 8.402 0.234 RESID 61 (D): N 117.382 117.382 116.832 0.550 RESID 61 (D): HA 4.421 4.421 4.656 -0.235 RESID 61 (D): C 177.668 177.668 177.969 -0.301 RESID 61 (D): CA 57.087 57.087 54.869 2.218 RESID 61 (D): CB 44.478 44.478 41.849 2.629 RESID 61 (D): H 7.665 7.665 7.878 -0.213 RESID 62 (G): N 103.228 103.228 108.427 -5.199 RESID 62 (G): C 174.776 174.776 175.144 -0.368 RESID 62 (G): CA 46.533 46.533 46.084 0.449 RESID 62 (G): H 7.216 7.216 8.493 -1.277 RESID 63 (T): N 117.230 117.230 110.732 6.498 RESID 63 (T): HA 3.907 3.907 3.807 0.100 RESID 63 (T): C 175.961 175.961 174.819 1.142 RESID 63 (T): CA 66.478 66.478 63.150 3.328 RESID 63 (T): CB 68.268 68.268 66.680 1.587 RESID 63 (T): H 8.319 8.319 7.936 0.383 RESID 64 (V): N 113.826 113.826 116.319 -2.493 RESID 64 (V): HA 3.950 3.950 3.981 -0.031 RESID 64 (V): C 173.883 173.883 174.711 -0.828 RESID 64 (V): CA 60.708 60.708 60.169 0.540 RESID 64 (V): CB 33.079 33.079 30.080 2.999 RESID 64 (V): H 8.147 8.147 7.354 0.793 RESID 65 (A): N 123.521 123.521 124.199 -0.678 RESID 65 (A): HA 4.414 4.414 4.303 0.111 RESID 65 (A): C 175.247 175.247 176.954 -1.707 RESID 65 (A): CA 50.440 50.440 50.810 -0.370 RESID 65 (A): CB 23.266 23.266 19.925 3.341 RESID 65 (A): H 8.633 8.633 7.135 1.498 RESID 66 (A): N 120.818 120.818 121.455 -0.637 RESID 66 (A): HA 3.720 3.720 4.235 -0.515 RESID 66 (A): C 178.411 178.411 178.879 -0.468 RESID 66 (A): CA 53.016 53.016 53.146 -0.130 RESID 66 (A): CB 17.840 17.840 18.289 -0.449 RESID 66 (A): H 8.451 8.451 8.110 0.341 RESID 67 (G): N 112.260 112.260 112.853 -0.593 RESID 67 (G): C 173.296 173.296 174.115 -0.819 RESID 67 (G): CA 45.025 45.025 44.753 0.272 RESID 67 (G): H 9.600 9.600 8.771 0.829 RESID 68 (D): N 121.293 121.293 121.495 -0.202 RESID 68 (D): HA 4.861 4.861 4.969 -0.108 RESID 68 (D): C 174.937 174.937 174.638 0.299 RESID 68 (D): CA 55.641 55.641 53.862 1.779 RESID 68 (D): CB 40.696 40.696 42.858 -2.162 RESID 68 (D): H 8.043 8.043 7.520 0.523 RESID 69 (E): N 122.814 122.814 118.184 4.630 RESID 69 (E): C 177.202 177.202 175.751 1.451 RESID 69 (E): CA 54.472 54.472 54.336 0.136 RESID 69 (E): CB 32.800 32.800 32.826 -0.026 RESID 69 (E): H 8.455 8.455 8.831 -0.376 RESID 70 (I): N 125.862 125.862 123.737 2.125 RESID 70 (I): HA 4.526 4.526 4.606 -0.080 RESID 70 (I): C 175.035 175.035 175.809 -0.774 RESID 70 (I): CA 60.918 60.918 59.319 1.599 RESID 70 (I): CB 39.236 39.236 36.597 2.639 RESID 70 (I): H 8.619 8.619 8.281 0.338 RESID 71 (T): N 115.507 115.507 121.302 -5.795 RESID 71 (T): HA 4.513 4.513 4.557 -0.044 RESID 71 (T): C 176.425 176.425 173.778 2.647 RESID 71 (T): CA 61.158 61.158 61.275 -0.117 RESID 71 (T): CB 69.604 69.604 70.320 -0.716 RESID 71 (T): H 9.242 9.242 9.051 0.191 RESID 72 (G): N 111.789 111.789 108.628 3.161 RESID 72 (G): C 170.981 170.981 171.739 -0.758 RESID 72 (G): CA 46.554 46.554 45.581 0.973 RESID 72 (G): H 7.883 7.883 7.640 0.243 RESID 73 (V): N 119.277 119.277 118.502 0.775 RESID 73 (V): C 175.951 175.951 175.726 0.225 RESID 73 (V): CA 60.982 60.982 59.097 1.885 RESID 73 (V): CB 36.197 36.197 34.823 1.374 RESID 73 (V): H 8.424 8.424 8.080 0.344 RESID 74 (N): N 127.731 127.731 123.279 4.452 RESID 74 (N): HA 4.520 4.520 4.253 0.267 RESID 74 (N): C 174.878 174.878 175.441 -0.563 RESID 74 (N): CA 54.418 54.418 54.308 0.110 RESID 74 (N): CB 36.655 36.655 38.211 -1.556 RESID 74 (N): H 10.384 10.384 8.786 1.598 RESID 75 (G): N 104.633 104.633 104.321 0.312 RESID 75 (G): C 173.610 173.610 173.694 -0.084 RESID 75 (G): CA 45.261 45.261 45.086 0.175 RESID 75 (G): H 8.926 8.926 8.106 0.820 RESID 76 (R): N 120.451 120.451 118.936 1.515 RESID 76 (R): HA 4.501 4.501 4.674 -0.173 RESID 76 (R): C 175.085 175.085 174.884 0.201 RESID 76 (R): CA 54.252 54.252 53.406 0.846 RESID 76 (R): CB 31.482 31.482 32.472 -0.990 RESID 76 (R): H 7.753 7.753 8.050 -0.297 RESID 77 (S): N 116.586 116.586 113.609 2.977 RESID 77 (S): HA 4.483 4.483 4.564 -0.081 RESID 77 (S): C 176.953 176.953 175.957 0.996 RESID 77 (S): CA 58.292 58.292 58.043 0.249 RESID 77 (S): CB 63.643 63.643 64.027 -0.384 RESID 77 (S): H 8.555 8.555 8.428 0.127 RESID 78 (I): N 116.618 116.618 116.765 -0.147 RESID 78 (I): HA 4.420 4.420 4.482 -0.062 RESID 78 (I): C 175.072 175.072 176.665 -1.593 RESID 78 (I): CA 59.122 59.122 60.892 -1.770 RESID 78 (I): CB 36.758 36.758 37.787 -1.029 RESID 78 (I): H 7.599 7.599 8.301 -0.702 RESID 79 (K): N 123.287 123.287 123.620 -0.333 RESID 79 (K): HA 4.049 4.049 4.219 -0.170 RESID 79 (K): C 178.333 178.333 178.194 0.139 RESID 79 (K): CA 58.321 58.321 58.788 -0.468 RESID 79 (K): CB 31.635 31.635 31.761 -0.126 RESID 79 (K): H 7.898 7.898 7.601 0.297 RESID 80 (G): N 114.933 114.933 105.007 9.926 RESID 80 (G): C 174.385 174.385 174.706 -0.321 RESID 80 (G): CA 45.518 45.518 45.842 -0.324 RESID 80 (G): H 8.999 8.999 8.399 0.600 RESID 81 (K): N 119.403 119.403 117.662 1.741 RESID 81 (K): HA 4.043 4.043 4.741 -0.698 RESID 81 (K): C 177.064 177.064 174.893 2.171 RESID 81 (K): CA 54.722 54.722 55.050 -0.328 RESID 81 (K): CB 33.560 33.560 33.220 0.340 RESID 81 (K): H 7.845 7.845 7.793 0.052 RESID 82 (T): N 112.066 112.066 113.713 -1.647 RESID 82 (T): HA 4.666 4.666 4.691 -0.025 RESID 82 (T): C 175.955 175.955 175.021 0.934 RESID 82 (T): CA 60.438 60.438 60.188 0.250 RESID 82 (T): CB 71.629 71.629 71.129 0.500 RESID 82 (T): H 9.153 9.153 7.808 1.345 RESID 83 (K): N 118.730 118.730 122.872 -4.142 RESID 83 (K): HA 3.870 3.870 3.884 -0.014 RESID 83 (K): C 177.464 177.464 178.418 -0.954 RESID 83 (K): CA 60.357 60.357 60.233 0.124 RESID 83 (K): CB 31.350 31.350 31.515 -0.164 RESID 83 (K): H 8.969 8.969 8.760 0.209 RESID 84 (V): N 117.444 117.444 118.576 -1.132 RESID 84 (V): HA 3.633 3.633 3.669 -0.036 RESID 84 (V): C 178.315 178.315 177.438 0.877 RESID 84 (V): CA 66.079 66.079 65.419 0.659 RESID 84 (V): CB 32.091 32.091 31.741 0.349 RESID 84 (V): H 7.631 7.631 8.240 -0.609 RESID 85 (E): N 120.890 120.890 119.228 1.662 RESID 85 (E): HA 3.964 3.964 3.957 0.007 RESID 85 (E): C 179.971 179.971 178.865 1.106 RESID 85 (E): CA 59.316 59.316 59.221 0.095 RESID 85 (E): CB 30.355 30.355 29.677 0.678 RESID 85 (E): H 7.617 7.617 7.500 0.117 RESID 86 (V): N 121.246 121.246 118.273 2.973 RESID 86 (V): HA 3.630 3.630 3.682 -0.052 RESID 86 (V): C 177.217 177.217 177.724 -0.507 RESID 86 (V): CA 66.678 66.678 66.337 0.341 RESID 86 (V): CB 31.307 31.307 31.452 -0.145 RESID 86 (V): H 8.368 8.368 8.344 0.024 RESID 87 (A): N 122.148 122.148 122.075 0.073 RESID 87 (A): HA 3.947 3.947 3.980 -0.033 RESID 87 (A): C 179.545 179.545 179.079 0.466 RESID 87 (A): CA 55.851 55.851 55.295 0.556 RESID 87 (A): CB 18.491 18.491 18.026 0.465 RESID 87 (A): H 8.577 8.577 8.176 0.401 RESID 88 (K): N 117.733 117.733 120.193 -2.460 RESID 88 (K): HA 4.051 4.051 4.178 -0.127 RESID 88 (K): CA 59.393 59.393 59.133 0.260 RESID 88 (K): CB 32.058 32.058 32.383 -0.325 RESID 88 (K): H 7.854 7.854 7.467 0.387 RESID 89 (M): N 117.676 117.676 117.255 0.421 RESID 89 (M): HA 4.048 4.048 4.120 -0.072 RESID 89 (M): C 178.791 178.791 178.805 -0.014 RESID 89 (M): CA 59.128 59.128 57.992 1.137 RESID 89 (M): CB 33.801 33.801 31.671 2.130 RESID 89 (M): H 7.759 7.759 8.383 -0.624 RESID 90 (I): N 117.305 117.305 119.371 -2.066 RESID 90 (I): HA 3.590 3.590 3.621 -0.031 RESID 90 (I): C 178.658 178.658 177.888 0.770 RESID 90 (I): CA 65.482 65.482 65.384 0.098 RESID 90 (I): CB 38.845 38.845 37.822 1.023 RESID 90 (I): H 7.972 7.972 7.957 0.015 RESID 91 (Q): N 120.935 120.935 118.543 2.392 RESID 91 (Q): HA 3.998 3.998 4.239 -0.241 RESID 91 (Q): C 178.274 178.274 177.451 0.823 RESID 91 (Q): CA 59.151 59.151 57.889 1.262 RESID 91 (Q): CB 28.934 28.934 28.827 0.107 RESID 91 (Q): H 8.826 8.826 8.107 0.719 RESID 92 (E): N 115.213 115.213 120.446 -5.233 RESID 92 (E): HA 4.061 4.061 4.070 -0.009 RESID 92 (E): C 176.824 176.824 178.379 -1.555 RESID 92 (E): CA 58.006 58.006 59.143 -1.137 RESID 92 (E): CB 29.890 29.890 29.917 -0.027 RESID 92 (E): H 8.020 8.020 8.349 -0.329 RESID 93 (V): N 119.047 119.047 114.465 4.582 RESID 93 (V): HA 3.930 3.930 3.820 0.110 RESID 93 (V): C 176.016 176.016 176.113 -0.097 RESID 93 (V): CA 63.153 63.153 64.001 -0.848 RESID 93 (V): CB 32.154 32.154 31.508 0.646 RESID 93 (V): H 7.073 7.073 7.434 -0.361 RESID 94 (K): N 128.366 128.366 115.356 13.010 RESID 94 (K): C 177.460 177.460 177.669 -0.209 RESID 94 (K): CA 55.753 55.753 57.405 -1.652 RESID 94 (K): CB 32.332 32.332 31.414 0.918 RESID 94 (K): H 8.762 8.762 7.226 1.536 RESID 95 (G): N 112.528 112.528 109.552 2.976 RESID 95 (G): C 173.468 173.468 173.462 0.006 RESID 95 (G): CA 46.243 46.243 45.532 0.711 RESID 95 (G): H 8.673 8.673 8.791 -0.118 RESID 96 (E): N 121.485 121.485 121.403 0.082 RESID 96 (E): HA 4.749 4.749 5.040 -0.291 RESID 96 (E): C 174.583 174.583 174.643 -0.060 RESID 96 (E): CA 55.821 55.821 54.467 1.354 RESID 96 (E): CB 31.410 31.410 33.665 -2.255 RESID 96 (E): H 8.297 8.297 7.971 0.326 RESID 97 (V): N 120.501 120.501 112.373 8.128 RESID 97 (V): HA 4.665 4.665 4.598 0.067 RESID 97 (V): C 173.047 173.047 174.108 -1.061 RESID 97 (V): CA 60.114 60.114 60.255 -0.141 RESID 97 (V): CB 35.184 35.184 35.415 -0.231 RESID 97 (V): H 9.096 9.096 8.515 0.581 RESID 98 (T): N 125.019 125.019 119.538 5.481 RESID 98 (T): HA 4.076 4.076 4.992 -0.916 RESID 98 (T): C 173.807 173.807 173.902 -0.095 RESID 98 (T): CA 61.735 61.735 61.938 -0.203 RESID 98 (T): CB 69.531 69.531 69.356 0.175 RESID 98 (T): H 9.352 9.352 8.266 1.086 RESID 99 (I): N 128.383 128.383 123.778 4.605 RESID 99 (I): HA 4.661 4.661 4.664 -0.003 RESID 99 (I): C 174.614 174.614 174.723 -0.109 RESID 99 (I): CA 58.258 58.258 59.240 -0.982 RESID 99 (I): CB 38.528 38.528 38.539 -0.011 RESID 99 (I): H 9.329 9.329 8.697 0.632 RESID 100 (H): N 128.279 128.279 125.480 2.799 RESID 100 (H): HA 4.948 4.948 5.472 -0.524 RESID 100 (H): C 174.787 174.787 174.935 -0.148 RESID 100 (H): CA 54.620 54.620 53.786 0.834 RESID 100 (H): H 8.647 8.647 8.562 0.085 RESID 101 (Y): N 121.320 121.320 123.638 -2.318 RESID 101 (Y): HA 5.947 5.947 5.480 0.467 RESID 101 (Y): C 173.769 173.769 173.325 0.444 RESID 101 (Y): CA 55.669 55.669 55.379 0.290 RESID 101 (Y): CB 42.195 42.195 41.176 1.019 RESID 101 (Y): H 8.414 8.414 8.880 -0.466 RESID 102 (N): N 116.679 116.679 116.627 0.052 RESID 102 (N): HA 5.335 5.335 5.309 0.026 RESID 102 (N): C 175.406 175.406 173.967 1.439 RESID 102 (N): CA 51.961 51.961 51.295 0.666 RESID 102 (N): CB 41.800 41.800 41.767 0.033 RESID 102 (N): H 9.282 9.282 8.941 0.341 RESID 103 (K): N 124.129 124.129 119.324 4.805 RESID 103 (K): C 176.678 176.678 174.863 1.815 RESID 103 (K): CA 55.006 55.006 55.867 -0.861 RESID 103 (K): H 8.949 8.949 8.603 0.346 RESID 104 (L): N 127.043 127.043 118.185 8.858 RESID 104 (L): HA 4.425 4.425 4.514 -0.089 RESID 104 (L): CA 55.060 55.060 53.946 1.114 RESID 104 (L): CB 42.559 42.559 44.204 -1.645 RESID 104 (L): H 9.150 9.150 7.442 1.708 RESID 105 (Q): HA 4.315 4.315 4.156 0.159 RESID 105 (Q): C 175.070 175.070 175.776 -0.706 RESID 105 (Q): CA 55.490 55.490 55.326 0.164 RESID 105 (Q): CB 28.909 28.909 29.075 -0.166 RESID 106 (A): N 125.133 125.133 121.455 3.678 RESID 106 (A): HA 4.366 4.366 4.217 0.149 RESID 106 (A): C 176.392 176.392 175.613 0.779 RESID 106 (A): CA 51.723 51.723 52.292 -0.569 RESID 106 (A): CB 20.185 20.185 18.745 1.440 RESID 106 (A): H 8.226 8.226 7.859 0.367 RESID 107 (D): N 122.013 122.013 118.381 3.632 RESID 107 (D): HA 4.413 4.413 4.951 -0.538 RESID 107 (D): C 175.019 175.019 175.295 -0.276 RESID 107 (D): CA 55.642 55.642 51.126 4.516 RESID 107 (D): CB 41.266 41.266 42.576 -1.310 RESID 107 (D): H 8.429 8.429 8.181 0.248 RESID 108 (P): HA 4.207 4.207 3.984 0.223 RESID 108 (P): C 178.840 178.840 177.981 0.859 RESID 108 (P): CA 65.396 65.396 66.057 -0.661 RESID 108 (P): CB 32.181 32.181 31.778 0.403 RESID 109 (K): N 117.942 117.942 115.141 2.801 RESID 109 (K): HA 4.143 4.143 3.992 0.151 RESID 109 (K): C 178.099 178.099 179.220 -1.121 RESID 109 (K): CA 58.167 58.167 59.092 -0.924 RESID 109 (K): CB 31.649 31.649 31.658 -0.009 RESID 109 (K): H 8.335 8.335 7.912 0.423 RESID 110 (Q): N 119.159 119.159 117.929 1.230 RESID 110 (Q): HA 4.130 4.130 4.308 -0.178 RESID 110 (Q): C 178.298 178.298 178.246 0.052 RESID 110 (Q): CA 57.660 57.660 57.536 0.124 RESID 110 (Q): CB 28.720 28.720 29.369 -0.649 RESID 110 (Q): H 7.985 7.985 8.163 -0.178 RESID 111 (L): N 120.490 120.490 122.962 -2.472 RESID 111 (L): HA 3.877 3.877 4.250 -0.373 RESID 111 (L): C 177.729 177.729 178.248 -0.519 RESID 111 (L): CA 57.049 57.049 57.814 -0.765 RESID 111 (L): CB 41.466 41.466 41.982 -0.516 RESID 111 (L): H 7.994 7.994 8.426 -0.432 RESID 112 (E): N 118.251 118.251 118.986 -0.735 RESID 112 (E): HA 3.972 3.972 4.066 -0.094 RESID 112 (E): C 178.402 178.402 178.935 -0.533 RESID 112 (E): CA 59.056 59.056 59.285 -0.229 RESID 112 (E): CB 29.732 29.732 28.835 0.897 RESID 112 (E): H 7.760 7.760 8.220 -0.460 RESID 113 (V): N 117.229 117.229 120.384 -3.155 RESID 113 (V): HA 3.762 3.762 3.728 0.034 RESID 113 (V): C 178.107 178.107 177.516 0.591 RESID 113 (V): CA 64.791 64.791 66.317 -1.526 RESID 113 (V): CB 32.149 32.149 31.671 0.478 RESID 113 (V): H 7.437 7.437 7.413 0.024 RESID 114 (L): N 122.124 122.124 117.044 5.080 RESID 114 (L): HA 4.033 4.033 4.200 -0.167 RESID 114 (L): C 178.506 178.506 178.528 -0.022 RESID 114 (L): CA 57.243 57.243 56.598 0.645 RESID 114 (L): CB 42.028 42.028 42.031 -0.003 RESID 114 (L): H 7.765 7.765 7.319 0.446 RESID 115 (F): N 115.346 115.346 120.335 -4.989 RESID 115 (F): HA 4.224 4.224 4.292 -0.068 RESID 115 (F): C 175.621 175.621 176.374 -0.753 RESID 115 (F): CA 57.537 57.537 60.598 -3.061 RESID 115 (F): CB 38.057 38.057 40.181 -2.124 RESID 115 (F): H 7.805 7.805 7.674 0.131 RESID 116 (Q): N 119.021 119.021 118.628 0.393 RESID 116 (Q): HA 4.407 4.407 4.240 0.167 RESID 116 (Q): C 176.402 176.402 175.233 1.169 RESID 116 (Q): CA 55.521 55.521 56.443 -0.922 RESID 116 (Q): CB 29.170 29.170 26.871 2.299 RESID 116 (Q): H 7.974 7.974 8.278 -0.304 RESID 117 (G): N 108.868 108.868 107.642 1.226 RESID 117 (G): CA 45.124 45.124 46.214 -1.090 RESID 117 (G): H 8.195 8.195 8.434 -0.239 RESID 118 (P): HA 4.490 4.490 4.337 0.153 RESID 118 (P): C 176.001 176.001 176.856 -0.855 RESID 118 (P): CA 63.523 63.523 63.613 -0.090 RESID 118 (P): CB 32.078 32.078 32.217 -0.139 RESID 119 (Q): N 126.950 126.950 115.607 11.343 RESID 119 (Q): C 181.211 181.211 177.687 3.524 RESID 119 (Q): CA 57.416 57.416 57.526 -0.110 RESID 119 (Q): H 8.079 8.079 8.288 -0.209 RESID 123 (R): C 174.608 174.608 174.956 -0.348 RESID 123 (R): CA 55.099 55.099 57.118 -2.019 RESID 124 (H): N 122.212 122.212 115.722 6.490 RESID 124 (H): HA 4.718 4.718 4.082 0.636 RESID 124 (H): C 176.040 176.040 174.978 1.062 RESID 124 (H): CA 54.213 54.213 56.594 -2.381 RESID 124 (H): CB 31.164 31.164 29.304 1.860 RESID 124 (H): H 7.640 7.640 8.526 -0.886 RESID 125 (W): C 176.168 176.168 174.751 1.417 RESID 126 (L): N 121.893 121.893 122.514 -0.621 RESID 126 (L): HA 4.869 4.869 4.834 0.035 RESID 126 (L): CA 54.151 54.151 53.511 0.640 RESID 126 (L): CB 45.144 45.144 45.577 -0.433 RESID 126 (L): H 8.606 8.606 8.387 0.219 RESID 127 (K): N 125.850 125.850 122.350 3.500 RESID 127 (K): HA 4.203 4.203 4.700 -0.497 RESID 127 (K): C 175.564 175.564 173.924 1.640 RESID 127 (K): CA 57.252 57.252 55.995 1.258 RESID 127 (K): CB 33.406 33.406 34.964 -1.558 RESID 127 (K): H 8.647 8.647 8.182 0.465 N HA C CA CB H RESID 16 (G): 0.194 ----- -0.528 0.832 ----- 0.582 RESID 17 (I): 0.109 -0.080 -0.459 0.077 0.478 -0.230 RESID 18 (P): ----- ----- -0.003 -1.724 0.749 ----- RESID 19 (V): 8.604 0.076 1.101 1.652 2.625 0.954 RESID 20 (P): ----- 1.128 0.901 -0.741 1.214 ----- RESID 21 (G): -2.855 ----- 0.172 0.163 ----- 0.373 RESID 22 (K): -3.759 -1.241 -0.146 0.050 -0.049 0.099 RESID 23 (V): -2.942 0.187 -1.847 -0.200 -0.514 0.536 RESID 24 (T): 4.405 0.162 -0.352 1.800 0.707 0.521 RESID 25 (L): 0.895 -0.038 -0.158 -0.291 0.748 1.075 RESID 26 (Q): 3.499 -0.125 -0.928 0.187 -2.127 0.170 RESID 27 (K): -3.189 -0.121 0.676 -0.641 1.649 -0.022 RESID 28 (D): -0.074 -0.051 0.617 -1.054 -1.317 0.358 RESID 29 (A): -4.072 0.101 0.477 -0.144 -0.434 -0.299 RESID 30 (Q): 0.869 0.038 -0.344 0.145 -0.751 0.524 RESID 31 (N): -1.241 -0.075 1.189 -0.102 -0.041 0.222 RESID 32 (L): 7.519 0.067 1.484 0.683 1.236 0.797 RESID 33 (I): 1.392 0.125 -0.352 1.242 -0.161 3.429 RESID 34 (G): 3.249 ----- 0.332 0.953 ----- 1.817 RESID 35 (I): -3.669 0.140 0.498 0.457 0.340 0.408 RESID 36 (S): -0.818 -0.680 1.894 -1.283 0.267 0.219 RESID 37 (I): -7.544 ----- -1.811 0.625 2.690 0.185 RESID 38 (G): -6.528 ----- ----- 0.025 ----- -0.322 RESID 39 (G): 0.365 ----- -1.211 ----- ----- -0.283 RESID 40 (G): 2.473 ----- 0.754 1.494 ----- -0.508 RESID 41 (A): 2.394 -0.137 ----- -0.268 1.589 0.734 RESID 43 (Y): ----- 0.097 ----- -3.683 -1.265 ----- RESID 44 (C): 2.512 0.058 ----- 1.445 -0.459 -0.873 RESID 45 (P): ----- -0.191 ----- 1.936 2.475 ----- RESID 46 (C): -2.376 ----- -1.277 1.979 -2.471 -0.201 RESID 47 (L): 2.533 0.529 -0.311 -1.875 1.936 0.233 RESID 48 (Y): 2.541 0.428 -0.864 -2.841 3.869 1.304 RESID 49 (I): -2.838 -0.408 1.779 3.009 -0.179 -0.034 RESID 50 (V): ----- 0.117 -1.044 -2.158 -0.726 ----- RESID 51 (Q): 1.869 -0.334 0.045 -0.008 0.265 -0.511 RESID 52 (V): 4.024 -0.685 2.249 2.008 -2.354 0.331 RESID 53 (F): 6.133 -0.431 -0.671 1.325 -1.267 0.233 RESID 54 (D): -1.064 -0.001 0.455 -1.804 0.051 -0.121 RESID 55 (N): 0.932 -0.520 -1.591 1.956 -2.195 1.212 RESID 56 (T): -6.154 0.445 ----- 0.031 -0.681 -0.856 RESID 57 (P): ----- 0.206 2.025 0.397 1.733 ----- RESID 58 (A): -3.294 0.035 1.154 -0.076 0.759 1.107 RESID 59 (A): 2.148 -0.122 0.157 0.423 1.236 0.220 RESID 60 (L): -0.873 -0.097 0.620 -0.811 0.551 0.234 RESID 61 (D): 0.550 -0.235 -0.301 2.218 2.629 -0.213 RESID 62 (G): -5.199 ----- -0.368 0.449 ----- -1.277 RESID 63 (T): 6.498 0.100 1.142 3.328 1.587 0.383 RESID 64 (V): -2.493 -0.031 -0.828 0.540 2.999 0.793 RESID 65 (A): -0.678 0.111 -1.707 -0.370 3.341 1.498 RESID 66 (A): -0.637 -0.515 -0.468 -0.130 -0.449 0.341 RESID 67 (G): -0.593 ----- -0.819 0.272 ----- 0.829 RESID 68 (D): -0.202 -0.108 0.299 1.779 -2.162 0.523 RESID 69 (E): 4.630 ----- 1.451 0.136 -0.026 -0.376 RESID 70 (I): 2.125 -0.080 -0.774 1.599 2.639 0.338 RESID 71 (T): -5.795 -0.044 2.647 -0.117 -0.716 0.191 RESID 72 (G): 3.161 ----- -0.758 0.973 ----- 0.243 RESID 73 (V): 0.775 ----- 0.225 1.885 1.374 0.344 RESID 74 (N): 4.452 0.267 -0.563 0.110 -1.556 1.598 RESID 75 (G): 0.312 ----- -0.084 0.175 ----- 0.820 RESID 76 (R): 1.515 -0.173 0.201 0.846 -0.990 -0.297 RESID 77 (S): 2.977 -0.081 0.996 0.249 -0.384 0.127 RESID 78 (I): -0.147 -0.062 -1.593 -1.770 -1.029 -0.702 RESID 79 (K): -0.333 -0.170 0.139 -0.468 -0.126 0.297 RESID 80 (G): 9.926 ----- -0.321 -0.324 ----- 0.600 RESID 81 (K): 1.741 -0.698 2.171 -0.328 0.340 0.052 RESID 82 (T): -1.647 -0.025 0.934 0.250 0.500 1.345 RESID 83 (K): -4.142 -0.014 -0.954 0.124 -0.164 0.209 RESID 84 (V): -1.132 -0.036 0.877 0.659 0.349 -0.609 RESID 85 (E): 1.662 0.007 1.106 0.095 0.678 0.117 RESID 86 (V): 2.973 -0.052 -0.507 0.341 -0.145 0.024 RESID 87 (A): 0.073 -0.033 0.466 0.556 0.465 0.401 RESID 88 (K): -2.460 -0.127 ----- 0.260 -0.325 0.387 RESID 89 (M): 0.421 -0.072 -0.014 1.137 2.130 -0.624 RESID 90 (I): -2.066 -0.031 0.770 0.098 1.023 0.015 RESID 91 (Q): 2.392 -0.241 0.823 1.262 0.107 0.719 RESID 92 (E): -5.233 -0.009 -1.555 -1.137 -0.027 -0.329 RESID 93 (V): 4.582 0.110 -0.097 -0.848 0.646 -0.361 RESID 94 (K): 13.010 ----- -0.209 -1.652 0.918 1.536 RESID 95 (G): 2.976 ----- 0.006 0.711 ----- -0.118 RESID 96 (E): 0.082 -0.291 -0.060 1.354 -2.255 0.326 RESID 97 (V): 8.128 0.067 -1.061 -0.141 -0.231 0.581 RESID 98 (T): 5.481 -0.916 -0.095 -0.203 0.175 1.086 RESID 99 (I): 4.605 -0.003 -0.109 -0.982 -0.011 0.632 RESID 100 (H): 2.799 -0.524 -0.148 0.834 ----- 0.085 RESID 101 (Y): -2.318 0.467 0.444 0.290 1.019 -0.466 RESID 102 (N): 0.052 0.026 1.439 0.666 0.033 0.341 RESID 103 (K): 4.805 ----- 1.815 -0.861 ----- 0.346 RESID 104 (L): 8.858 -0.089 ----- 1.114 -1.645 1.708 RESID 105 (Q): ----- 0.159 -0.706 0.164 -0.166 ----- RESID 106 (A): 3.678 0.149 0.779 -0.569 1.440 0.367 RESID 107 (D): 3.632 -0.538 -0.276 4.516 -1.310 0.248 RESID 108 (P): ----- 0.223 0.859 -0.661 0.403 ----- RESID 109 (K): 2.801 0.151 -1.121 -0.924 -0.009 0.423 RESID 110 (Q): 1.230 -0.178 0.052 0.124 -0.649 -0.178 RESID 111 (L): -2.472 -0.373 -0.519 -0.765 -0.516 -0.432 RESID 112 (E): -0.735 -0.094 -0.533 -0.229 0.897 -0.460 RESID 113 (V): -3.155 0.034 0.591 -1.526 0.478 0.024 RESID 114 (L): 5.080 -0.167 -0.022 0.645 -0.003 0.446 RESID 115 (F): -4.989 -0.068 -0.753 -3.061 -2.124 0.131 RESID 116 (Q): 0.393 0.167 1.169 -0.922 2.299 -0.304 RESID 117 (G): 1.226 ----- ----- -1.090 ----- -0.239 RESID 118 (P): ----- 0.153 -0.855 -0.090 -0.139 ----- RESID 119 (Q): 11.343 ----- 3.524 -0.110 ----- -0.209 RESID 123 (R): ----- ----- -0.348 -2.019 ----- ----- RESID 124 (H): 6.490 0.636 1.062 -2.381 1.860 -0.886 RESID 125 (W): ----- ----- 1.417 ----- ----- ----- RESID 126 (L): -0.621 0.035 ----- 0.640 -0.433 0.219 RESID 127 (K): 3.500 -0.497 1.640 1.258 -1.558 0.465 DATA CS_STAT_INFO N RMS: 4.040 ppm Count: 97 Average Difference: -1.023 +/- 3.929 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 109 Average Difference: 0.029 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 99 Average Difference: -0.158 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 107 Average Difference: -0.125 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 91 Average Difference: -0.233 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 97 Average Difference: -0.275 +/- 0.678 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.555 -0.330 RESID 15 (P): CA 63.508 63.508 62.564 0.944 RESID 15 (P): CB 32.090 32.090 32.536 -0.446 RESID 16 (G): N 108.829 108.829 110.161 -1.332 RESID 16 (G): C 173.398 173.398 173.593 -0.195 RESID 16 (G): CA 45.128 45.128 44.575 0.553 RESID 16 (G): H 8.489 8.489 8.464 0.025 RESID 17 (I): N 121.763 121.763 118.549 3.214 RESID 17 (I): HA 4.554 4.554 4.795 -0.241 RESID 17 (I): C 174.332 174.332 174.112 0.220 RESID 17 (I): CA 58.245 58.245 57.746 0.499 RESID 17 (I): CB 38.762 38.762 40.630 -1.867 RESID 17 (I): H 8.014 8.014 7.622 0.392 RESID 18 (P): C 176.437 176.437 176.286 0.151 RESID 18 (P): CA 62.667 62.667 64.778 -2.111 RESID 18 (P): CB 32.469 32.469 31.953 0.516 RESID 19 (V): N 123.849 123.849 119.045 4.804 RESID 19 (V): HA 4.550 4.550 4.383 0.167 RESID 19 (V): C 174.453 174.453 173.382 1.071 RESID 19 (V): CA 59.846 59.846 59.596 0.249 RESID 19 (V): CB 33.510 33.510 32.102 1.409 RESID 19 (V): H 8.754 8.754 7.880 0.874 RESID 20 (P): HA 5.338 5.338 4.577 0.761 RESID 20 (P): C 177.585 177.585 176.392 1.193 RESID 20 (P): CA 62.406 62.406 61.726 0.680 RESID 20 (P): CB 32.891 32.891 31.877 1.014 RESID 21 (G): N 108.426 108.426 113.056 -4.630 RESID 21 (G): C 171.443 171.443 172.962 -1.519 RESID 21 (G): CA 44.581 44.581 44.546 0.035 RESID 21 (G): H 8.258 8.258 7.718 0.540 RESID 22 (K): N 117.372 117.372 118.912 -1.540 RESID 22 (K): HA 4.039 4.039 3.867 0.172 RESID 22 (K): C 174.463 174.463 175.466 -1.003 RESID 22 (K): CA 55.263 55.263 57.172 -1.909 RESID 22 (K): CB 35.227 35.227 31.317 3.910 RESID 22 (K): H 8.175 8.175 8.160 0.015 RESID 23 (V): N 120.387 120.387 118.070 2.317 RESID 23 (V): HA 4.708 4.708 4.520 0.188 RESID 23 (V): C 171.873 171.873 174.376 -2.503 RESID 23 (V): CA 59.866 59.866 59.962 -0.096 RESID 23 (V): CB 35.269 35.269 35.304 -0.035 RESID 23 (V): H 8.862 8.862 7.925 0.937 RESID 24 (T): N 125.797 125.797 117.771 8.026 RESID 24 (T): HA 5.121 5.121 4.595 0.526 RESID 24 (T): C 173.407 173.407 173.334 0.073 RESID 24 (T): CA 62.115 62.115 60.405 1.710 RESID 24 (T): CB 69.606 69.606 69.877 -0.271 RESID 24 (T): H 8.859 8.859 8.251 0.608 RESID 25 (L): N 127.960 127.960 127.088 0.872 RESID 25 (L): HA 4.809 4.809 4.817 -0.008 RESID 25 (L): C 175.029 175.029 175.092 -0.063 RESID 25 (L): CA 52.623 52.623 52.500 0.123 RESID 25 (L): CB 46.242 46.242 45.179 1.063 RESID 25 (L): H 9.258 9.258 8.089 1.169 RESID 26 (Q): N 120.858 120.858 117.289 3.569 RESID 26 (Q): HA 4.482 4.482 4.411 0.071 RESID 26 (Q): C 174.515 174.515 174.955 -0.440 RESID 26 (Q): CA 54.576 54.576 54.298 0.278 RESID 26 (Q): CB 29.516 29.516 31.937 -2.421 RESID 26 (Q): H 8.530 8.530 8.109 0.421 RESID 27 (K): N 119.583 119.583 121.575 -1.992 RESID 27 (K): HA 4.180 4.180 4.285 -0.105 RESID 27 (K): C 177.468 177.468 176.918 0.550 RESID 27 (K): CA 55.956 55.956 57.237 -1.281 RESID 27 (K): CB 34.099 34.099 32.375 1.724 RESID 27 (K): H 8.099 8.099 8.444 -0.345 RESID 28 (D): N 121.439 121.439 121.686 -0.247 RESID 28 (D): HA 4.590 4.590 4.630 -0.040 RESID 28 (D): C 178.392 178.392 177.801 0.591 RESID 28 (D): CA 52.426 52.426 53.570 -1.144 RESID 28 (D): CB 41.377 41.377 42.715 -1.338 RESID 28 (D): H 8.888 8.888 8.634 0.254 RESID 29 (A): N 119.578 119.578 123.507 -3.929 RESID 29 (A): HA 4.188 4.188 4.068 0.120 RESID 29 (A): C 178.763 178.763 178.236 0.527 RESID 29 (A): CA 54.434 54.434 54.531 -0.097 RESID 29 (A): CB 18.293 18.293 18.761 -0.468 RESID 29 (A): H 8.392 8.392 8.710 -0.318 RESID 30 (Q): N 117.564 117.564 118.365 -0.801 RESID 30 (Q): HA 4.399 4.399 4.368 0.031 RESID 30 (Q): C 175.168 175.168 175.341 -0.173 RESID 30 (Q): CA 55.339 55.339 54.804 0.535 RESID 30 (Q): CB 28.589 28.589 28.943 -0.354 RESID 30 (Q): H 8.353 8.353 7.981 0.372 RESID 31 (N): N 115.365 115.365 115.377 -0.012 RESID 31 (N): HA 4.315 4.315 4.353 -0.038 RESID 31 (N): C 174.043 174.043 172.902 1.141 RESID 31 (N): CA 54.303 54.303 54.477 -0.174 RESID 31 (N): CB 37.610 37.610 37.405 0.205 RESID 31 (N): H 8.521 8.521 8.228 0.293 RESID 32 (L): N 118.660 118.660 111.360 7.300 RESID 32 (L): HA 4.900 4.900 4.836 0.064 RESID 32 (L): C 178.117 178.117 176.654 1.463 RESID 32 (L): CA 53.957 53.957 53.135 0.823 RESID 32 (L): CB 44.774 44.774 43.900 0.874 RESID 32 (L): H 8.155 8.155 7.361 0.794 RESID 33 (I): N 116.785 116.785 116.551 0.234 RESID 33 (I): HA 4.674 4.674 4.384 0.290 RESID 33 (I): C 176.185 176.185 176.425 -0.240 RESID 33 (I): CA 62.602 62.602 61.469 1.133 RESID 33 (I): CB 39.016 39.016 39.279 -0.263 RESID 33 (I): H 11.488 11.488 8.376 3.112 RESID 34 (G): N 111.234 111.234 108.611 2.623 RESID 34 (G): C 173.993 173.993 173.377 0.616 RESID 34 (G): CA 45.980 45.980 45.230 0.750 RESID 34 (G): H 9.854 9.854 8.699 1.155 RESID 35 (I): N 111.117 111.117 113.318 -2.201 RESID 35 (I): HA 5.535 5.535 5.328 0.207 RESID 35 (I): C 175.033 175.033 173.856 1.177 RESID 35 (I): CA 58.415 58.415 57.870 0.545 RESID 35 (I): CB 41.577 41.577 42.009 -0.432 RESID 35 (I): H 7.835 7.835 7.217 0.618 RESID 36 (S): N 114.908 114.908 116.081 -1.173 RESID 36 (S): HA 4.232 4.232 5.298 -1.066 RESID 36 (S): C 174.735 174.735 172.995 1.740 RESID 36 (S): CA 56.121 56.121 57.158 -1.037 RESID 36 (S): CB 66.097 66.097 66.132 -0.035 RESID 36 (S): H 8.623 8.623 8.388 0.235 RESID 37 (I): N 117.739 117.739 126.113 -8.374 RESID 37 (I): C 174.340 174.340 175.970 -1.630 RESID 37 (I): CA 59.123 59.123 59.070 0.053 RESID 37 (I): CB 41.637 41.637 38.468 3.169 RESID 37 (I): H 9.130 9.130 8.365 0.765 RESID 38 (G): N 108.069 108.069 115.057 -6.988 RESID 38 (G): CA 44.112 44.112 44.194 -0.082 RESID 38 (G): H 8.841 8.841 9.080 -0.239 RESID 39 (G): N 109.016 109.016 106.625 2.391 RESID 39 (G): C 173.956 173.956 174.067 -0.111 RESID 39 (G): H 8.187 8.187 8.213 -0.026 RESID 40 (G): N 111.783 111.783 108.837 2.946 RESID 40 (G): C 174.255 174.255 172.515 1.740 RESID 40 (G): CA 47.098 47.098 44.385 2.713 RESID 40 (G): H 8.275 8.275 7.877 0.398 RESID 41 (A): N 123.128 123.128 120.227 2.901 RESID 41 (A): HA 4.559 4.559 4.152 0.407 RESID 41 (A): CA 51.073 51.073 52.758 -1.685 RESID 41 (A): CB 21.926 21.926 19.573 2.353 RESID 41 (A): H 8.012 8.012 7.673 0.339 RESID 43 (Y): HA 4.549 4.549 4.798 -0.249 RESID 43 (Y): CA 57.147 57.147 57.938 -0.791 RESID 43 (Y): CB 37.495 37.495 39.146 -1.651 RESID 44 (C): N 119.332 119.332 117.823 1.509 RESID 44 (C): HA 4.859 4.859 4.676 0.183 RESID 44 (C): CA 57.406 57.406 59.350 -1.944 RESID 44 (C): CB 27.673 27.673 27.438 0.235 RESID 44 (C): H 7.504 7.504 7.908 -0.404 RESID 45 (P): HA 4.413 4.413 4.483 -0.070 RESID 45 (P): CA 64.885 64.885 62.218 2.667 RESID 45 (P): CB 32.318 32.318 32.090 0.228 RESID 46 (C): N 117.327 117.327 119.327 -2.000 RESID 46 (C): C 172.064 172.064 174.524 -2.460 RESID 46 (C): CA 60.066 60.066 58.279 1.788 RESID 46 (C): CB 28.715 28.715 28.551 0.164 RESID 46 (C): H 7.973 7.973 8.362 -0.389 RESID 47 (L): N 124.270 124.270 123.797 0.473 RESID 47 (L): HA 4.928 4.928 4.104 0.824 RESID 47 (L): C 175.076 175.076 176.944 -1.868 RESID 47 (L): CA 53.278 53.278 54.953 -1.675 RESID 47 (L): CB 44.321 44.321 42.410 1.911 RESID 47 (L): H 8.629 8.629 8.293 0.336 RESID 48 (Y): N 119.326 119.326 118.773 0.553 RESID 48 (Y): HA 5.255 5.255 4.138 1.117 RESID 48 (Y): C 175.766 175.766 176.028 -0.262 RESID 48 (Y): CA 56.696 56.696 61.607 -4.911 RESID 48 (Y): CB 42.590 42.590 36.645 5.945 RESID 48 (Y): H 8.761 8.761 8.096 0.665 RESID 49 (I): N 120.259 120.259 121.878 -1.619 RESID 49 (I): HA 4.215 4.215 4.615 -0.400 RESID 49 (I): C 177.429 177.429 176.915 0.514 RESID 49 (I): CA 62.456 62.456 60.897 1.559 RESID 49 (I): CB 37.352 37.352 38.726 -1.374 RESID 49 (I): H 8.959 8.959 7.818 1.141 RESID 50 (V): HA 3.937 3.937 4.201 -0.264 RESID 50 (V): C 174.408 174.408 174.968 -0.560 RESID 50 (V): CA 62.259 62.259 61.770 0.489 RESID 50 (V): CB 31.584 31.584 32.354 -0.770 RESID 51 (Q): N 116.821 116.821 117.832 -1.011 RESID 51 (Q): HA 4.103 4.103 4.350 -0.247 RESID 51 (Q): C 172.856 172.856 172.900 -0.044 RESID 51 (Q): CA 55.127 55.127 55.120 0.007 RESID 51 (Q): CB 32.376 32.376 32.208 0.168 RESID 51 (Q): H 6.967 6.967 7.325 -0.358 RESID 52 (V): N 123.482 123.482 121.877 1.605 RESID 52 (V): HA 4.277 4.277 4.629 -0.352 RESID 52 (V): C 176.198 176.198 174.299 1.899 RESID 52 (V): CA 61.574 61.574 59.597 1.977 RESID 52 (V): CB 32.875 32.875 34.710 -1.835 RESID 52 (V): H 8.447 8.447 8.121 0.326 RESID 53 (F): N 128.296 128.296 124.440 3.856 RESID 53 (F): HA 4.400 4.400 4.744 -0.344 RESID 53 (F): C 175.299 175.299 175.029 0.270 RESID 53 (F): CA 58.494 58.494 58.086 0.408 RESID 53 (F): CB 39.561 39.561 39.666 -0.105 RESID 53 (F): H 8.707 8.707 8.193 0.514 RESID 54 (D): N 122.696 122.696 117.506 5.190 RESID 54 (D): HA 4.272 4.272 4.692 -0.420 RESID 54 (D): C 176.837 176.837 175.890 0.947 RESID 54 (D): CA 55.291 55.291 55.144 0.147 RESID 54 (D): CB 41.093 41.093 42.637 -1.544 RESID 54 (D): H 8.901 8.901 8.401 0.500 RESID 55 (N): N 113.923 113.923 117.738 -3.815 RESID 55 (N): HA 4.258 4.258 4.795 -0.537 RESID 55 (N): C 173.714 173.714 174.365 -0.651 RESID 55 (N): CA 54.958 54.958 53.370 1.588 RESID 55 (N): CB 37.150 37.150 39.325 -2.175 RESID 55 (N): H 9.319 9.319 8.267 1.052 RESID 56 (T): N 108.020 108.020 111.079 -3.059 RESID 56 (T): HA 5.377 5.377 4.842 0.535 RESID 56 (T): CA 59.712 59.712 59.356 0.356 RESID 56 (T): CB 69.529 69.529 70.148 -0.619 RESID 56 (T): H 7.149 7.149 7.535 -0.386 RESID 57 (P): HA 4.304 4.304 4.112 0.192 RESID 57 (P): C 180.141 180.141 178.124 2.017 RESID 57 (P): CA 66.090 66.090 65.573 0.517 RESID 57 (P): CB 33.194 33.194 31.456 1.738 RESID 58 (A): N 116.854 116.854 120.169 -3.315 RESID 58 (A): HA 4.035 4.035 3.978 0.057 RESID 58 (A): C 180.647 180.647 179.285 1.362 RESID 58 (A): CA 55.195 55.195 55.356 -0.161 RESID 58 (A): CB 18.880 18.880 18.083 0.797 RESID 58 (A): H 8.938 8.938 7.701 1.237 RESID 59 (A): N 123.250 123.250 120.829 2.421 RESID 59 (A): HA 4.030 4.030 4.045 -0.015 RESID 59 (A): C 179.852 179.852 179.496 0.356 RESID 59 (A): CA 54.939 54.939 54.532 0.406 RESID 59 (A): CB 19.688 19.688 18.589 1.099 RESID 59 (A): H 7.658 7.658 7.457 0.201 RESID 60 (L): N 118.654 118.654 119.009 -0.355 RESID 60 (L): HA 4.026 4.026 4.116 -0.090 RESID 60 (L): C 179.238 179.238 178.277 0.961 RESID 60 (L): CA 57.261 57.261 58.032 -0.771 RESID 60 (L): CB 41.445 41.445 41.027 0.418 RESID 60 (L): H 8.636 8.636 8.494 0.142 RESID 61 (D): N 117.382 117.382 118.212 -0.830 RESID 61 (D): HA 4.421 4.421 4.647 -0.226 RESID 61 (D): C 177.668 177.668 177.771 -0.103 RESID 61 (D): CA 57.087 57.087 55.434 1.653 RESID 61 (D): CB 44.478 44.478 42.363 2.115 RESID 61 (D): H 7.665 7.665 7.785 -0.120 RESID 62 (G): N 103.228 103.228 108.131 -4.903 RESID 62 (G): C 174.776 174.776 175.386 -0.610 RESID 62 (G): CA 46.533 46.533 46.314 0.219 RESID 62 (G): H 7.216 7.216 8.407 -1.191 RESID 63 (T): N 117.230 117.230 111.393 5.837 RESID 63 (T): HA 3.907 3.907 4.131 -0.224 RESID 63 (T): C 175.961 175.961 174.364 1.597 RESID 63 (T): CA 66.478 66.478 62.478 3.999 RESID 63 (T): CB 68.268 68.268 69.383 -1.115 RESID 63 (T): H 8.319 8.319 8.199 0.120 RESID 64 (V): N 113.826 113.826 124.233 -10.407 RESID 64 (V): HA 3.950 3.950 3.691 0.259 RESID 64 (V): C 173.883 173.883 175.003 -1.120 RESID 64 (V): CA 60.708 60.708 61.890 -1.182 RESID 64 (V): CB 33.079 33.079 29.943 3.136 RESID 64 (V): H 8.147 8.147 7.690 0.457 RESID 65 (A): N 123.521 123.521 124.829 -1.308 RESID 65 (A): HA 4.414 4.414 4.384 0.030 RESID 65 (A): C 175.247 175.247 176.367 -1.120 RESID 65 (A): CA 50.440 50.440 50.985 -0.545 RESID 65 (A): CB 23.266 23.266 20.920 2.346 RESID 65 (A): H 8.633 8.633 7.845 0.788 RESID 66 (A): N 120.818 120.818 122.412 -1.594 RESID 66 (A): HA 3.720 3.720 3.848 -0.128 RESID 66 (A): C 178.411 178.411 177.632 0.779 RESID 66 (A): CA 53.016 53.016 53.266 -0.250 RESID 66 (A): CB 17.840 17.840 17.983 -0.143 RESID 66 (A): H 8.451 8.451 8.417 0.034 RESID 67 (G): N 112.260 112.260 113.536 -1.276 RESID 67 (G): C 173.296 173.296 173.885 -0.589 RESID 67 (G): CA 45.025 45.025 44.633 0.392 RESID 67 (G): H 9.600 9.600 8.326 1.274 RESID 68 (D): N 121.293 121.293 122.730 -1.437 RESID 68 (D): HA 4.861 4.861 4.653 0.208 RESID 68 (D): C 174.937 174.937 175.469 -0.532 RESID 68 (D): CA 55.641 55.641 54.843 0.798 RESID 68 (D): CB 40.696 40.696 41.706 -1.010 RESID 68 (D): H 8.043 8.043 7.646 0.397 RESID 69 (E): N 122.814 122.814 123.428 -0.614 RESID 69 (E): C 177.202 177.202 176.561 0.641 RESID 69 (E): CA 54.472 54.472 55.554 -1.082 RESID 69 (E): CB 32.800 32.800 29.501 3.299 RESID 69 (E): H 8.455 8.455 8.489 -0.034 RESID 70 (I): N 125.862 125.862 126.152 -0.290 RESID 70 (I): HA 4.526 4.526 4.302 0.224 RESID 70 (I): C 175.035 175.035 175.807 -0.772 RESID 70 (I): CA 60.918 60.918 62.017 -1.099 RESID 70 (I): CB 39.236 39.236 37.531 1.705 RESID 70 (I): H 8.619 8.619 8.230 0.389 RESID 71 (T): N 115.507 115.507 122.892 -7.385 RESID 71 (T): HA 4.513 4.513 3.824 0.689 RESID 71 (T): C 176.425 176.425 173.785 2.640 RESID 71 (T): CA 61.158 61.158 61.000 0.158 RESID 71 (T): CB 69.604 69.604 69.466 0.138 RESID 71 (T): H 9.242 9.242 8.367 0.875 RESID 72 (G): N 111.789 111.789 109.626 2.163 RESID 72 (G): C 170.981 170.981 171.903 -0.922 RESID 72 (G): CA 46.554 46.554 44.604 1.950 RESID 72 (G): H 7.883 7.883 7.883 -0.000 RESID 73 (V): N 119.277 119.277 123.742 -4.465 RESID 73 (V): C 175.951 175.951 175.504 0.447 RESID 73 (V): CA 60.982 60.982 60.315 0.667 RESID 73 (V): CB 36.197 36.197 33.944 2.253 RESID 73 (V): H 8.424 8.424 8.868 -0.444 RESID 74 (N): N 127.731 127.731 126.938 0.793 RESID 74 (N): HA 4.520 4.520 4.411 0.109 RESID 74 (N): C 174.878 174.878 174.582 0.296 RESID 74 (N): CA 54.418 54.418 54.674 -0.256 RESID 74 (N): CB 36.655 36.655 36.721 -0.066 RESID 74 (N): H 10.384 10.384 8.979 1.405 RESID 75 (G): N 104.633 104.633 103.037 1.596 RESID 75 (G): C 173.610 173.610 172.970 0.640 RESID 75 (G): CA 45.261 45.261 44.542 0.719 RESID 75 (G): H 8.926 8.926 7.968 0.958 RESID 76 (R): N 120.451 120.451 120.977 -0.526 RESID 76 (R): HA 4.501 4.501 4.558 -0.057 RESID 76 (R): C 175.085 175.085 175.488 -0.403 RESID 76 (R): CA 54.252 54.252 53.812 0.440 RESID 76 (R): CB 31.482 31.482 32.020 -0.538 RESID 76 (R): H 7.753 7.753 7.907 -0.154 RESID 77 (S): N 116.586 116.586 118.599 -2.013 RESID 77 (S): HA 4.483 4.483 4.624 -0.141 RESID 77 (S): C 176.953 176.953 176.259 0.694 RESID 77 (S): CA 58.292 58.292 58.855 -0.563 RESID 77 (S): CB 63.643 63.643 63.306 0.337 RESID 77 (S): H 8.555 8.555 8.898 -0.343 RESID 78 (I): N 116.618 116.618 122.265 -5.647 RESID 78 (I): HA 4.420 4.420 4.155 0.265 RESID 78 (I): C 175.072 175.072 177.276 -2.204 RESID 78 (I): CA 59.122 59.122 61.790 -2.668 RESID 78 (I): CB 36.758 36.758 37.044 -0.286 RESID 78 (I): H 7.599 7.599 8.683 -1.084 RESID 79 (K): N 123.287 123.287 122.633 0.654 RESID 79 (K): HA 4.049 4.049 4.114 -0.065 RESID 79 (K): C 178.333 178.333 178.122 0.211 RESID 79 (K): CA 58.321 58.321 58.854 -0.533 RESID 79 (K): CB 31.635 31.635 31.996 -0.361 RESID 79 (K): H 7.898 7.898 8.349 -0.451 RESID 80 (G): N 114.933 114.933 106.104 8.829 RESID 80 (G): C 174.385 174.385 174.877 -0.492 RESID 80 (G): CA 45.518 45.518 45.571 -0.053 RESID 80 (G): H 8.999 8.999 8.365 0.634 RESID 81 (K): N 119.403 119.403 120.156 -0.753 RESID 81 (K): HA 4.043 4.043 4.590 -0.547 RESID 81 (K): C 177.064 177.064 176.096 0.968 RESID 81 (K): CA 54.722 54.722 55.380 -0.658 RESID 81 (K): CB 33.560 33.560 33.806 -0.246 RESID 81 (K): H 7.845 7.845 7.795 0.050 RESID 82 (T): N 112.066 112.066 111.184 0.882 RESID 82 (T): HA 4.666 4.666 4.505 0.161 RESID 82 (T): C 175.955 175.955 173.932 2.023 RESID 82 (T): CA 60.438 60.438 60.894 -0.456 RESID 82 (T): CB 71.629 71.629 69.436 2.193 RESID 82 (T): H 9.153 9.153 7.730 1.423 RESID 83 (K): N 118.730 118.730 122.846 -4.116 RESID 83 (K): HA 3.870 3.870 4.025 -0.155 RESID 83 (K): C 177.464 177.464 178.087 -0.623 RESID 83 (K): CA 60.357 60.357 59.899 0.458 RESID 83 (K): CB 31.350 31.350 32.315 -0.965 RESID 83 (K): H 8.969 8.969 8.789 0.180 RESID 84 (V): N 117.444 117.444 119.050 -1.606 RESID 84 (V): HA 3.633 3.633 3.767 -0.134 RESID 84 (V): C 178.315 178.315 177.524 0.791 RESID 84 (V): CA 66.079 66.079 65.430 0.649 RESID 84 (V): CB 32.091 32.091 31.804 0.287 RESID 84 (V): H 7.631 7.631 8.326 -0.695 RESID 85 (E): N 120.890 120.890 119.086 1.804 RESID 85 (E): HA 3.964 3.964 4.105 -0.141 RESID 85 (E): C 179.971 179.971 178.991 0.980 RESID 85 (E): CA 59.316 59.316 59.641 -0.325 RESID 85 (E): CB 30.355 30.355 29.570 0.784 RESID 85 (E): H 7.617 7.617 7.545 0.072 RESID 86 (V): N 121.246 121.246 118.523 2.723 RESID 86 (V): HA 3.630 3.630 3.657 -0.027 RESID 86 (V): C 177.217 177.217 177.512 -0.295 RESID 86 (V): CA 66.678 66.678 66.222 0.456 RESID 86 (V): CB 31.307 31.307 30.511 0.796 RESID 86 (V): H 8.368 8.368 8.518 -0.150 RESID 87 (A): N 122.148 122.148 122.409 -0.261 RESID 87 (A): HA 3.947 3.947 3.910 0.037 RESID 87 (A): C 179.545 179.545 179.344 0.201 RESID 87 (A): CA 55.851 55.851 55.471 0.380 RESID 87 (A): CB 18.491 18.491 17.948 0.543 RESID 87 (A): H 8.577 8.577 7.784 0.793 RESID 88 (K): N 117.733 117.733 119.225 -1.492 RESID 88 (K): HA 4.051 4.051 4.005 0.046 RESID 88 (K): CA 59.393 59.393 59.408 -0.015 RESID 88 (K): CB 32.058 32.058 32.423 -0.365 RESID 88 (K): H 7.854 7.854 7.323 0.531 RESID 89 (M): N 117.676 117.676 118.359 -0.683 RESID 89 (M): HA 4.048 4.048 4.122 -0.074 RESID 89 (M): C 178.791 178.791 178.905 -0.114 RESID 89 (M): CA 59.128 59.128 57.947 1.181 RESID 89 (M): CB 33.801 33.801 31.623 2.178 RESID 89 (M): H 7.759 7.759 8.398 -0.639 RESID 90 (I): N 117.305 117.305 119.853 -2.548 RESID 90 (I): HA 3.590 3.590 3.966 -0.376 RESID 90 (I): C 178.658 178.658 178.797 -0.139 RESID 90 (I): CA 65.482 65.482 64.198 1.284 RESID 90 (I): CB 38.845 38.845 36.769 2.076 RESID 90 (I): H 7.972 7.972 8.638 -0.666 RESID 91 (Q): N 120.935 120.935 118.398 2.537 RESID 91 (Q): HA 3.998 3.998 4.196 -0.198 RESID 91 (Q): C 178.274 178.274 178.739 -0.465 RESID 91 (Q): CA 59.151 59.151 58.349 0.802 RESID 91 (Q): CB 28.934 28.934 28.675 0.259 RESID 91 (Q): H 8.826 8.826 8.287 0.539 RESID 92 (E): N 115.213 115.213 120.222 -5.009 RESID 92 (E): HA 4.061 4.061 4.154 -0.093 RESID 92 (E): C 176.824 176.824 178.674 -1.850 RESID 92 (E): CA 58.006 58.006 59.095 -1.089 RESID 92 (E): CB 29.890 29.890 29.909 -0.019 RESID 92 (E): H 8.020 8.020 8.296 -0.276 RESID 93 (V): N 119.047 119.047 117.586 1.461 RESID 93 (V): HA 3.930 3.930 4.109 -0.179 RESID 93 (V): C 176.016 176.016 174.972 1.044 RESID 93 (V): CA 63.153 63.153 61.135 2.018 RESID 93 (V): CB 32.154 32.154 29.098 3.056 RESID 93 (V): H 7.073 7.073 7.458 -0.385 RESID 94 (K): N 128.366 128.366 122.700 5.666 RESID 94 (K): C 177.460 177.460 177.582 -0.122 RESID 94 (K): CA 55.753 55.753 57.994 -2.241 RESID 94 (K): CB 32.332 32.332 32.211 0.121 RESID 94 (K): H 8.762 8.762 8.170 0.592 RESID 95 (G): N 112.528 112.528 111.079 1.449 RESID 95 (G): C 173.468 173.468 173.581 -0.113 RESID 95 (G): CA 46.243 46.243 44.946 1.297 RESID 95 (G): H 8.673 8.673 8.626 0.047 RESID 96 (E): N 121.485 121.485 120.218 1.267 RESID 96 (E): HA 4.749 4.749 5.153 -0.404 RESID 96 (E): C 174.583 174.583 174.258 0.325 RESID 96 (E): CA 55.821 55.821 54.390 1.431 RESID 96 (E): CB 31.410 31.410 33.513 -2.103 RESID 96 (E): H 8.297 8.297 7.789 0.508 RESID 97 (V): N 120.501 120.501 118.838 1.663 RESID 97 (V): HA 4.665 4.665 4.367 0.298 RESID 97 (V): C 173.047 173.047 174.488 -1.441 RESID 97 (V): CA 60.114 60.114 62.179 -2.065 RESID 97 (V): CB 35.184 35.184 36.559 -1.375 RESID 97 (V): H 9.096 9.096 8.297 0.799 RESID 98 (T): N 125.019 125.019 123.933 1.086 RESID 98 (T): HA 4.076 4.076 4.785 -0.709 RESID 98 (T): C 173.807 173.807 172.724 1.083 RESID 98 (T): CA 61.735 61.735 61.967 -0.232 RESID 98 (T): CB 69.531 69.531 70.127 -0.596 RESID 98 (T): H 9.352 9.352 8.692 0.660 RESID 99 (I): N 128.383 128.383 123.285 5.098 RESID 99 (I): HA 4.661 4.661 4.674 -0.013 RESID 99 (I): C 174.614 174.614 174.197 0.417 RESID 99 (I): CA 58.258 58.258 58.727 -0.469 RESID 99 (I): CB 38.528 38.528 38.251 0.278 RESID 99 (I): H 9.329 9.329 8.505 0.824 RESID 100 (H): N 128.279 128.279 127.726 0.553 RESID 100 (H): HA 4.948 4.948 5.224 -0.276 RESID 100 (H): C 174.787 174.787 174.161 0.626 RESID 100 (H): CA 54.620 54.620 54.367 0.253 RESID 100 (H): H 8.647 8.647 8.255 0.392 RESID 101 (Y): N 121.320 121.320 121.514 -0.194 RESID 101 (Y): HA 5.947 5.947 5.261 0.686 RESID 101 (Y): C 173.769 173.769 173.421 0.348 RESID 101 (Y): CA 55.669 55.669 55.440 0.229 RESID 101 (Y): CB 42.195 42.195 41.519 0.676 RESID 101 (Y): H 8.414 8.414 8.597 -0.183 RESID 102 (N): N 116.679 116.679 117.240 -0.561 RESID 102 (N): HA 5.335 5.335 5.031 0.304 RESID 102 (N): C 175.406 175.406 174.063 1.343 RESID 102 (N): CA 51.961 51.961 52.015 -0.054 RESID 102 (N): CB 41.800 41.800 43.649 -1.849 RESID 102 (N): H 9.282 9.282 8.735 0.547 RESID 103 (K): N 124.129 124.129 119.059 5.070 RESID 103 (K): C 176.678 176.678 178.301 -1.623 RESID 103 (K): CA 55.006 55.006 55.369 -0.363 RESID 103 (K): H 8.949 8.949 8.419 0.530 RESID 104 (L): N 127.043 127.043 115.817 11.226 RESID 104 (L): HA 4.425 4.425 3.832 0.593 RESID 104 (L): CA 55.060 55.060 57.038 -1.978 RESID 104 (L): CB 42.559 42.559 40.411 2.147 RESID 104 (L): H 9.150 9.150 8.808 0.342 RESID 105 (Q): HA 4.315 4.315 3.935 0.380 RESID 105 (Q): C 175.070 175.070 175.549 -0.479 RESID 105 (Q): CA 55.490 55.490 56.540 -1.050 RESID 105 (Q): CB 28.909 28.909 26.867 2.042 RESID 106 (A): N 125.133 125.133 118.142 6.991 RESID 106 (A): HA 4.366 4.366 3.927 0.439 RESID 106 (A): C 176.392 176.392 174.722 1.670 RESID 106 (A): CA 51.723 51.723 53.360 -1.637 RESID 106 (A): CB 20.185 20.185 18.686 1.499 RESID 106 (A): H 8.226 8.226 8.214 0.012 RESID 107 (D): N 122.013 122.013 120.278 1.735 RESID 107 (D): HA 4.413 4.413 4.939 -0.526 RESID 107 (D): C 175.019 175.019 175.321 -0.302 RESID 107 (D): CA 55.642 55.642 51.890 3.752 RESID 107 (D): CB 41.266 41.266 43.031 -1.765 RESID 107 (D): H 8.429 8.429 8.025 0.404 RESID 108 (P): HA 4.207 4.207 3.845 0.362 RESID 108 (P): C 178.840 178.840 178.044 0.796 RESID 108 (P): CA 65.396 65.396 66.170 -0.774 RESID 108 (P): CB 32.181 32.181 31.718 0.463 RESID 109 (K): N 117.942 117.942 116.029 1.913 RESID 109 (K): HA 4.143 4.143 3.999 0.144 RESID 109 (K): C 178.099 178.099 179.102 -1.003 RESID 109 (K): CA 58.167 58.167 59.320 -1.153 RESID 109 (K): CB 31.649 31.649 31.135 0.514 RESID 109 (K): H 8.335 8.335 8.576 -0.241 RESID 110 (Q): N 119.159 119.159 118.862 0.297 RESID 110 (Q): HA 4.130 4.130 4.202 -0.072 RESID 110 (Q): C 178.298 178.298 178.434 -0.136 RESID 110 (Q): CA 57.660 57.660 57.980 -0.320 RESID 110 (Q): CB 28.720 28.720 29.106 -0.386 RESID 110 (Q): H 7.985 7.985 8.104 -0.119 RESID 111 (L): N 120.490 120.490 122.987 -2.497 RESID 111 (L): HA 3.877 3.877 4.179 -0.302 RESID 111 (L): C 177.729 177.729 178.654 -0.925 RESID 111 (L): CA 57.049 57.049 58.069 -1.020 RESID 111 (L): CB 41.466 41.466 41.881 -0.415 RESID 111 (L): H 7.994 7.994 8.525 -0.531 RESID 112 (E): N 118.251 118.251 118.494 -0.243 RESID 112 (E): HA 3.972 3.972 4.127 -0.155 RESID 112 (E): C 178.402 178.402 179.268 -0.866 RESID 112 (E): CA 59.056 59.056 59.220 -0.164 RESID 112 (E): CB 29.732 29.732 29.093 0.639 RESID 112 (E): H 7.760 7.760 8.228 -0.468 RESID 113 (V): N 117.229 117.229 120.163 -2.934 RESID 113 (V): HA 3.762 3.762 3.781 -0.019 RESID 113 (V): C 178.107 178.107 178.055 0.052 RESID 113 (V): CA 64.791 64.791 66.397 -1.606 RESID 113 (V): CB 32.149 32.149 31.570 0.579 RESID 113 (V): H 7.437 7.437 7.295 0.142 RESID 114 (L): N 122.124 122.124 120.308 1.816 RESID 114 (L): HA 4.033 4.033 4.137 -0.104 RESID 114 (L): C 178.506 178.506 178.321 0.185 RESID 114 (L): CA 57.243 57.243 57.653 -0.409 RESID 114 (L): CB 42.028 42.028 42.246 -0.218 RESID 114 (L): H 7.765 7.765 7.764 0.001 RESID 115 (F): N 115.346 115.346 119.114 -3.768 RESID 115 (F): HA 4.224 4.224 4.289 -0.065 RESID 115 (F): C 175.621 175.621 176.502 -0.881 RESID 115 (F): CA 57.537 57.537 58.981 -1.444 RESID 115 (F): CB 38.057 38.057 39.790 -1.733 RESID 115 (F): H 7.805 7.805 8.195 -0.390 RESID 116 (Q): N 119.021 119.021 118.344 0.677 RESID 116 (Q): HA 4.407 4.407 3.948 0.459 RESID 116 (Q): C 176.402 176.402 175.576 0.826 RESID 116 (Q): CA 55.521 55.521 57.774 -2.253 RESID 116 (Q): CB 29.170 29.170 27.695 1.475 RESID 116 (Q): H 7.974 7.974 7.902 0.072 RESID 117 (G): N 108.868 108.868 109.329 -0.461 RESID 117 (G): CA 45.124 45.124 44.340 0.784 RESID 117 (G): H 8.195 8.195 7.586 0.609 RESID 118 (P): HA 4.490 4.490 4.353 0.137 RESID 118 (P): C 176.001 176.001 176.460 -0.459 RESID 118 (P): CA 63.523 63.523 62.797 0.726 RESID 118 (P): CB 32.078 32.078 32.392 -0.314 RESID 119 (Q): N 126.950 126.950 118.823 8.127 RESID 119 (Q): C 181.211 181.211 175.374 5.837 RESID 119 (Q): CA 57.416 57.416 56.174 1.242 RESID 119 (Q): H 8.079 8.079 8.517 -0.438 RESID 123 (R): C 174.608 174.608 175.338 -0.730 RESID 123 (R): CA 55.099 55.099 56.332 -1.233 RESID 124 (H): N 122.212 122.212 123.126 -0.914 RESID 124 (H): HA 4.718 4.718 4.797 -0.079 RESID 124 (H): C 176.040 176.040 173.181 2.859 RESID 124 (H): CA 54.213 54.213 54.395 -0.182 RESID 124 (H): CB 31.164 31.164 30.640 0.523 RESID 124 (H): H 7.640 7.640 8.162 -0.522 RESID 125 (W): C 176.168 176.168 174.382 1.786 RESID 126 (L): N 121.893 121.893 119.387 2.506 RESID 126 (L): HA 4.869 4.869 4.739 0.130 RESID 126 (L): CA 54.151 54.151 53.492 0.659 RESID 126 (L): CB 45.144 45.144 43.972 1.172 RESID 126 (L): H 8.606 8.606 8.680 -0.074 RESID 127 (K): N 125.850 125.850 119.540 6.310 RESID 127 (K): HA 4.203 4.203 5.065 -0.862 RESID 127 (K): C 175.564 175.564 174.688 0.876 RESID 127 (K): CA 57.252 57.252 55.067 2.185 RESID 127 (K): CB 33.406 33.406 33.830 -0.424 RESID 127 (K): H 8.647 8.647 8.095 0.552 N HA C CA CB H RESID 16 (G): -1.332 ----- -0.195 0.553 ----- 0.025 RESID 17 (I): 3.214 -0.241 0.220 0.499 -1.867 0.392 RESID 18 (P): ----- ----- 0.151 -2.111 0.516 ----- RESID 19 (V): 4.804 0.167 1.071 0.249 1.409 0.874 RESID 20 (P): ----- 0.761 1.193 0.680 1.014 ----- RESID 21 (G): -4.630 ----- -1.519 0.035 ----- 0.540 RESID 22 (K): -1.540 0.172 -1.003 -1.909 3.910 0.015 RESID 23 (V): 2.317 0.188 -2.503 -0.096 -0.035 0.937 RESID 24 (T): 8.026 0.526 0.073 1.710 -0.271 0.608 RESID 25 (L): 0.872 -0.008 -0.063 0.123 1.063 1.169 RESID 26 (Q): 3.569 0.071 -0.440 0.278 -2.421 0.421 RESID 27 (K): -1.992 -0.105 0.550 -1.281 1.724 -0.345 RESID 28 (D): -0.247 -0.040 0.591 -1.144 -1.338 0.254 RESID 29 (A): -3.929 0.120 0.527 -0.097 -0.468 -0.318 RESID 30 (Q): -0.801 0.031 -0.173 0.535 -0.354 0.372 RESID 31 (N): -0.012 -0.038 1.141 -0.174 0.205 0.293 RESID 32 (L): 7.300 0.064 1.463 0.823 0.874 0.794 RESID 33 (I): 0.234 0.290 -0.240 1.133 -0.263 3.112 RESID 34 (G): 2.623 ----- 0.616 0.750 ----- 1.155 RESID 35 (I): -2.201 0.207 1.177 0.545 -0.432 0.618 RESID 36 (S): -1.173 -1.066 1.740 -1.037 -0.035 0.235 RESID 37 (I): -8.374 ----- -1.630 0.053 3.169 0.765 RESID 38 (G): -6.988 ----- ----- -0.082 ----- -0.239 RESID 39 (G): 2.391 ----- -0.111 ----- ----- -0.026 RESID 40 (G): 2.946 ----- 1.740 2.713 ----- 0.398 RESID 41 (A): 2.901 0.407 ----- -1.685 2.353 0.339 RESID 43 (Y): ----- -0.249 ----- -0.791 -1.651 ----- RESID 44 (C): 1.509 0.183 ----- -1.944 0.235 -0.404 RESID 45 (P): ----- -0.070 ----- 2.667 0.228 ----- RESID 46 (C): -2.000 ----- -2.460 1.788 0.164 -0.389 RESID 47 (L): 0.473 0.824 -1.868 -1.675 1.911 0.336 RESID 48 (Y): 0.553 1.117 -0.262 -4.911 5.945 0.665 RESID 49 (I): -1.619 -0.400 0.514 1.559 -1.374 1.141 RESID 50 (V): ----- -0.264 -0.560 0.489 -0.770 ----- RESID 51 (Q): -1.011 -0.247 -0.044 0.007 0.168 -0.358 RESID 52 (V): 1.605 -0.352 1.899 1.977 -1.835 0.326 RESID 53 (F): 3.856 -0.344 0.270 0.408 -0.105 0.514 RESID 54 (D): 5.190 -0.420 0.947 0.147 -1.544 0.500 RESID 55 (N): -3.815 -0.537 -0.651 1.588 -2.175 1.052 RESID 56 (T): -3.059 0.535 ----- 0.356 -0.619 -0.386 RESID 57 (P): ----- 0.192 2.017 0.517 1.738 ----- RESID 58 (A): -3.315 0.057 1.362 -0.161 0.797 1.237 RESID 59 (A): 2.421 -0.015 0.356 0.406 1.099 0.201 RESID 60 (L): -0.355 -0.090 0.961 -0.771 0.418 0.142 RESID 61 (D): -0.830 -0.226 -0.103 1.653 2.115 -0.120 RESID 62 (G): -4.903 ----- -0.610 0.219 ----- -1.191 RESID 63 (T): 5.837 -0.224 1.597 3.999 -1.115 0.120 RESID 64 (V): -10.407 0.259 -1.120 -1.182 3.136 0.457 RESID 65 (A): -1.308 0.030 -1.120 -0.545 2.346 0.788 RESID 66 (A): -1.594 -0.128 0.779 -0.250 -0.143 0.034 RESID 67 (G): -1.276 ----- -0.589 0.392 ----- 1.274 RESID 68 (D): -1.437 0.208 -0.532 0.798 -1.010 0.397 RESID 69 (E): -0.614 ----- 0.641 -1.082 3.299 -0.034 RESID 70 (I): -0.290 0.224 -0.772 -1.099 1.705 0.389 RESID 71 (T): -7.385 0.689 2.640 0.158 0.138 0.875 RESID 72 (G): 2.163 ----- -0.922 1.950 ----- -0.000 RESID 73 (V): -4.465 ----- 0.447 0.667 2.253 -0.444 RESID 74 (N): 0.793 0.109 0.296 -0.256 -0.066 1.405 RESID 75 (G): 1.596 ----- 0.640 0.719 ----- 0.958 RESID 76 (R): -0.526 -0.057 -0.403 0.440 -0.538 -0.154 RESID 77 (S): -2.013 -0.141 0.694 -0.563 0.337 -0.343 RESID 78 (I): -5.647 0.265 -2.204 -2.668 -0.286 -1.084 RESID 79 (K): 0.654 -0.065 0.211 -0.533 -0.361 -0.451 RESID 80 (G): 8.829 ----- -0.492 -0.053 ----- 0.634 RESID 81 (K): -0.753 -0.547 0.968 -0.658 -0.246 0.050 RESID 82 (T): 0.882 0.161 2.023 -0.456 2.193 1.423 RESID 83 (K): -4.116 -0.155 -0.623 0.458 -0.965 0.180 RESID 84 (V): -1.606 -0.134 0.791 0.649 0.287 -0.695 RESID 85 (E): 1.804 -0.141 0.980 -0.325 0.784 0.072 RESID 86 (V): 2.723 -0.027 -0.295 0.456 0.796 -0.150 RESID 87 (A): -0.261 0.037 0.201 0.380 0.543 0.793 RESID 88 (K): -1.492 0.046 ----- -0.015 -0.365 0.531 RESID 89 (M): -0.683 -0.074 -0.114 1.181 2.178 -0.639 RESID 90 (I): -2.548 -0.376 -0.139 1.284 2.076 -0.666 RESID 91 (Q): 2.537 -0.198 -0.465 0.802 0.259 0.539 RESID 92 (E): -5.009 -0.093 -1.850 -1.089 -0.019 -0.276 RESID 93 (V): 1.461 -0.179 1.044 2.018 3.056 -0.385 RESID 94 (K): 5.666 ----- -0.122 -2.241 0.121 0.592 RESID 95 (G): 1.449 ----- -0.113 1.297 ----- 0.047 RESID 96 (E): 1.267 -0.404 0.325 1.431 -2.103 0.508 RESID 97 (V): 1.663 0.298 -1.441 -2.065 -1.375 0.799 RESID 98 (T): 1.086 -0.709 1.083 -0.232 -0.596 0.660 RESID 99 (I): 5.098 -0.013 0.417 -0.469 0.278 0.824 RESID 100 (H): 0.553 -0.276 0.626 0.253 ----- 0.392 RESID 101 (Y): -0.194 0.686 0.348 0.229 0.676 -0.183 RESID 102 (N): -0.561 0.304 1.343 -0.054 -1.849 0.547 RESID 103 (K): 5.070 ----- -1.623 -0.363 ----- 0.530 RESID 104 (L): 11.226 0.593 ----- -1.978 2.147 0.342 RESID 105 (Q): ----- 0.380 -0.479 -1.050 2.042 ----- RESID 106 (A): 6.991 0.439 1.670 -1.637 1.499 0.012 RESID 107 (D): 1.735 -0.526 -0.302 3.752 -1.765 0.404 RESID 108 (P): ----- 0.362 0.796 -0.774 0.463 ----- RESID 109 (K): 1.913 0.144 -1.003 -1.153 0.514 -0.241 RESID 110 (Q): 0.297 -0.072 -0.136 -0.320 -0.386 -0.119 RESID 111 (L): -2.497 -0.302 -0.925 -1.020 -0.415 -0.531 RESID 112 (E): -0.243 -0.155 -0.866 -0.164 0.639 -0.468 RESID 113 (V): -2.934 -0.019 0.052 -1.606 0.579 0.142 RESID 114 (L): 1.816 -0.104 0.185 -0.409 -0.218 0.001 RESID 115 (F): -3.768 -0.065 -0.881 -1.444 -1.733 -0.390 RESID 116 (Q): 0.677 0.459 0.826 -2.253 1.475 0.072 RESID 117 (G): -0.461 ----- ----- 0.784 ----- 0.609 RESID 118 (P): ----- 0.137 -0.459 0.726 -0.314 ----- RESID 119 (Q): 8.127 ----- 5.837 1.242 ----- -0.438 RESID 123 (R): ----- ----- -0.730 -1.233 ----- ----- RESID 124 (H): -0.914 -0.079 2.859 -0.182 0.523 -0.522 RESID 125 (W): ----- ----- 1.786 ----- ----- ----- RESID 126 (L): 2.506 0.130 ----- 0.659 1.172 -0.074 RESID 127 (K): 6.310 -0.862 0.876 2.185 -0.424 0.552 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 97 Average Difference: -0.313 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 109 Average Difference: -0.046 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 99 Average Difference: -0.183 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 107 Average Difference: -0.028 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 91 Average Difference: -0.377 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 97 Average Difference: -0.261 +/- 0.619 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 177.161 0.064 RESID 15 (P): CA 63.508 63.508 63.130 0.378 RESID 15 (P): CB 32.090 32.090 32.116 -0.026 RESID 16 (G): N 108.829 108.829 107.874 0.955 RESID 16 (G): C 173.398 173.398 174.309 -0.911 RESID 16 (G): CA 45.128 45.128 44.798 0.330 RESID 16 (G): H 8.489 8.489 8.158 0.331 RESID 17 (I): N 121.763 121.763 119.675 2.088 RESID 17 (I): HA 4.554 4.554 4.518 0.036 RESID 17 (I): C 174.332 174.332 175.191 -0.859 RESID 17 (I): CA 58.245 58.245 58.585 -0.340 RESID 17 (I): CB 38.762 38.762 38.206 0.556 RESID 17 (I): H 8.014 8.014 7.712 0.302 RESID 18 (P): C 176.437 176.437 176.513 -0.076 RESID 18 (P): CA 62.667 62.667 64.340 -1.673 RESID 18 (P): CB 32.469 32.469 31.927 0.543 RESID 19 (V): N 123.849 123.849 118.525 5.324 RESID 19 (V): HA 4.550 4.550 4.528 0.022 RESID 19 (V): C 174.453 174.453 173.875 0.578 RESID 19 (V): CA 59.846 59.846 58.806 1.040 RESID 19 (V): CB 33.510 33.510 33.122 0.388 RESID 19 (V): H 8.754 8.754 7.924 0.830 RESID 20 (P): HA 5.338 5.338 4.687 0.651 RESID 20 (P): C 177.585 177.585 176.495 1.090 RESID 20 (P): CA 62.406 62.406 62.560 -0.154 RESID 20 (P): CB 32.891 32.891 32.174 0.717 RESID 21 (G): N 108.426 108.426 110.902 -2.476 RESID 21 (G): C 171.443 171.443 172.219 -0.776 RESID 21 (G): CA 44.581 44.581 45.211 -0.630 RESID 21 (G): H 8.258 8.258 8.262 -0.004 RESID 22 (K): N 117.372 117.372 121.208 -3.836 RESID 22 (K): HA 4.039 4.039 5.149 -1.111 RESID 22 (K): C 174.463 174.463 174.551 -0.088 RESID 22 (K): CA 55.263 55.263 55.184 0.079 RESID 22 (K): CB 35.227 35.227 34.963 0.264 RESID 22 (K): H 8.175 8.175 8.208 -0.033 RESID 23 (V): N 120.387 120.387 116.760 3.627 RESID 23 (V): HA 4.708 4.708 4.584 0.124 RESID 23 (V): C 171.873 171.873 173.948 -2.075 RESID 23 (V): CA 59.866 59.866 59.664 0.202 RESID 23 (V): CB 35.269 35.269 35.188 0.081 RESID 23 (V): H 8.862 8.862 8.217 0.645 RESID 24 (T): N 125.797 125.797 118.273 7.524 RESID 24 (T): HA 5.121 5.121 4.992 0.129 RESID 24 (T): C 173.407 173.407 173.412 -0.005 RESID 24 (T): CA 62.115 62.115 60.346 1.769 RESID 24 (T): CB 69.606 69.606 69.839 -0.233 RESID 24 (T): H 8.859 8.859 8.234 0.625 RESID 25 (L): N 127.960 127.960 126.397 1.563 RESID 25 (L): HA 4.809 4.809 4.828 -0.019 RESID 25 (L): C 175.029 175.029 175.141 -0.112 RESID 25 (L): CA 52.623 52.623 52.541 0.082 RESID 25 (L): CB 46.242 46.242 45.519 0.723 RESID 25 (L): H 9.258 9.258 8.114 1.144 RESID 26 (Q): N 120.858 120.858 117.956 2.902 RESID 26 (Q): HA 4.482 4.482 4.571 -0.089 RESID 26 (Q): C 174.515 174.515 175.026 -0.511 RESID 26 (Q): CA 54.576 54.576 54.179 0.397 RESID 26 (Q): CB 29.516 29.516 31.744 -2.228 RESID 26 (Q): H 8.530 8.530 8.331 0.199 RESID 27 (K): N 119.583 119.583 122.802 -3.219 RESID 27 (K): HA 4.180 4.180 4.150 0.030 RESID 27 (K): C 177.468 177.468 176.954 0.514 RESID 27 (K): CA 55.956 55.956 56.977 -1.021 RESID 27 (K): CB 34.099 34.099 32.448 1.651 RESID 27 (K): H 8.099 8.099 8.057 0.042 RESID 28 (D): N 121.439 121.439 122.281 -0.842 RESID 28 (D): HA 4.590 4.590 4.578 0.012 RESID 28 (D): C 178.392 178.392 177.969 0.423 RESID 28 (D): CA 52.426 52.426 53.824 -1.397 RESID 28 (D): CB 41.377 41.377 42.380 -1.003 RESID 28 (D): H 8.888 8.888 8.525 0.363 RESID 29 (A): N 119.578 119.578 123.668 -4.090 RESID 29 (A): HA 4.188 4.188 4.040 0.148 RESID 29 (A): C 178.763 178.763 178.308 0.455 RESID 29 (A): CA 54.434 54.434 54.582 -0.148 RESID 29 (A): CB 18.293 18.293 18.775 -0.482 RESID 29 (A): H 8.392 8.392 8.663 -0.271 RESID 30 (Q): N 117.564 117.564 117.099 0.465 RESID 30 (Q): HA 4.399 4.399 4.312 0.087 RESID 30 (Q): C 175.168 175.168 175.620 -0.452 RESID 30 (Q): CA 55.339 55.339 55.059 0.280 RESID 30 (Q): CB 28.589 28.589 29.099 -0.510 RESID 30 (Q): H 8.353 8.353 8.041 0.312 RESID 31 (N): N 115.365 115.365 115.446 -0.081 RESID 31 (N): HA 4.315 4.315 4.397 -0.082 RESID 31 (N): C 174.043 174.043 173.227 0.816 RESID 31 (N): CA 54.303 54.303 54.608 -0.305 RESID 31 (N): CB 37.610 37.610 37.667 -0.057 RESID 31 (N): H 8.521 8.521 8.232 0.289 RESID 32 (L): N 118.660 118.660 110.675 7.985 RESID 32 (L): HA 4.900 4.900 4.910 -0.010 RESID 32 (L): C 178.117 178.117 177.210 0.907 RESID 32 (L): CA 53.957 53.957 52.691 1.266 RESID 32 (L): CB 44.774 44.774 44.138 0.636 RESID 32 (L): H 8.155 8.155 7.297 0.858 RESID 33 (I): N 116.785 116.785 115.262 1.523 RESID 33 (I): HA 4.674 4.674 4.503 0.171 RESID 33 (I): C 176.185 176.185 176.423 -0.238 RESID 33 (I): CA 62.602 62.602 61.211 1.391 RESID 33 (I): CB 39.016 39.016 39.130 -0.114 RESID 33 (I): H 11.488 11.488 7.797 3.691 RESID 34 (G): N 111.234 111.234 108.593 2.641 RESID 34 (G): C 173.993 173.993 173.753 0.240 RESID 34 (G): CA 45.980 45.980 45.064 0.916 RESID 34 (G): H 9.854 9.854 7.777 2.077 RESID 35 (I): N 111.117 111.117 114.193 -3.076 RESID 35 (I): HA 5.535 5.535 5.559 -0.024 RESID 35 (I): C 175.033 175.033 174.471 0.562 RESID 35 (I): CA 58.415 58.415 57.859 0.555 RESID 35 (I): CB 41.577 41.577 41.567 0.010 RESID 35 (I): H 7.835 7.835 7.537 0.298 RESID 36 (S): N 114.908 114.908 115.283 -0.375 RESID 36 (S): HA 4.232 4.232 5.245 -1.013 RESID 36 (S): C 174.735 174.735 172.555 2.180 RESID 36 (S): CA 56.121 56.121 57.918 -1.797 RESID 36 (S): CB 66.097 66.097 65.407 0.690 RESID 36 (S): H 8.623 8.623 8.458 0.165 RESID 37 (I): N 117.739 117.739 126.543 -8.804 RESID 37 (I): C 174.340 174.340 173.913 0.427 RESID 37 (I): CA 59.123 59.123 58.785 0.338 RESID 37 (I): CB 41.637 41.637 40.967 0.670 RESID 37 (I): H 9.130 9.130 8.893 0.237 RESID 38 (G): N 108.069 108.069 116.482 -8.413 RESID 38 (G): CA 44.112 44.112 43.797 0.315 RESID 38 (G): H 8.841 8.841 8.829 0.012 RESID 39 (G): N 109.016 109.016 107.524 1.492 RESID 39 (G): C 173.956 173.956 172.988 0.968 RESID 39 (G): H 8.187 8.187 8.420 -0.233 RESID 40 (G): N 111.783 111.783 107.011 4.772 RESID 40 (G): C 174.255 174.255 172.192 2.063 RESID 40 (G): CA 47.098 47.098 45.609 1.489 RESID 40 (G): H 8.275 8.275 7.544 0.731 RESID 41 (A): N 123.128 123.128 125.441 -2.313 RESID 41 (A): HA 4.559 4.559 4.549 0.010 RESID 41 (A): CA 51.073 51.073 50.846 0.227 RESID 41 (A): CB 21.926 21.926 21.244 0.682 RESID 41 (A): H 8.012 8.012 7.640 0.372 RESID 43 (Y): HA 4.549 4.549 4.230 0.319 RESID 43 (Y): CA 57.147 57.147 59.836 -2.689 RESID 43 (Y): CB 37.495 37.495 38.114 -0.619 RESID 44 (C): N 119.332 119.332 117.618 1.714 RESID 44 (C): HA 4.859 4.859 3.595 1.264 RESID 44 (C): CA 57.406 57.406 54.615 2.791 RESID 44 (C): CB 27.673 27.673 27.599 0.074 RESID 44 (C): H 7.504 7.504 7.031 0.473 RESID 45 (P): HA 4.413 4.413 4.152 0.261 RESID 45 (P): CA 64.885 64.885 62.467 2.418 RESID 45 (P): CB 32.318 32.318 32.072 0.246 RESID 46 (C): N 117.327 117.327 114.823 2.504 RESID 46 (C): C 172.064 172.064 174.528 -2.464 RESID 46 (C): CA 60.066 60.066 60.437 -0.370 RESID 46 (C): CB 28.715 28.715 27.863 0.852 RESID 46 (C): H 7.973 7.973 8.210 -0.237 RESID 47 (L): N 124.270 124.270 121.865 2.405 RESID 47 (L): HA 4.928 4.928 4.643 0.285 RESID 47 (L): C 175.076 175.076 175.508 -0.432 RESID 47 (L): CA 53.278 53.278 55.082 -1.804 RESID 47 (L): CB 44.321 44.321 43.672 0.649 RESID 47 (L): H 8.629 8.629 8.156 0.473 RESID 48 (Y): N 119.326 119.326 112.145 7.181 RESID 48 (Y): HA 5.255 5.255 5.015 0.240 RESID 48 (Y): C 175.766 175.766 173.425 2.341 RESID 48 (Y): CA 56.696 56.696 55.944 0.752 RESID 48 (Y): CB 42.590 42.590 40.468 2.122 RESID 48 (Y): H 8.761 8.761 7.483 1.278 RESID 49 (I): N 120.259 120.259 121.215 -0.956 RESID 49 (I): HA 4.215 4.215 4.409 -0.194 RESID 49 (I): C 177.429 177.429 175.529 1.900 RESID 49 (I): CA 62.456 62.456 60.722 1.734 RESID 49 (I): CB 37.352 37.352 38.796 -1.444 RESID 49 (I): H 8.959 8.959 9.080 -0.121 RESID 50 (V): HA 3.937 3.937 4.198 -0.261 RESID 50 (V): C 174.408 174.408 175.067 -0.659 RESID 50 (V): CA 62.259 62.259 62.932 -0.673 RESID 50 (V): CB 31.584 31.584 32.238 -0.654 RESID 51 (Q): N 116.821 116.821 119.137 -2.316 RESID 51 (Q): HA 4.103 4.103 4.427 -0.324 RESID 51 (Q): C 172.856 172.856 173.039 -0.183 RESID 51 (Q): CA 55.127 55.127 55.132 -0.005 RESID 51 (Q): CB 32.376 32.376 32.389 -0.014 RESID 51 (Q): H 6.967 6.967 7.538 -0.571 RESID 52 (V): N 123.482 123.482 122.646 0.836 RESID 52 (V): HA 4.277 4.277 4.969 -0.692 RESID 52 (V): C 176.198 176.198 174.553 1.645 RESID 52 (V): CA 61.574 61.574 59.892 1.683 RESID 52 (V): CB 32.875 32.875 35.023 -2.148 RESID 52 (V): H 8.447 8.447 8.116 0.331 RESID 53 (F): N 128.296 128.296 124.285 4.011 RESID 53 (F): HA 4.400 4.400 4.670 -0.270 RESID 53 (F): C 175.299 175.299 175.180 0.119 RESID 53 (F): CA 58.494 58.494 58.517 -0.023 RESID 53 (F): CB 39.561 39.561 39.814 -0.253 RESID 53 (F): H 8.707 8.707 8.452 0.255 RESID 54 (D): N 122.696 122.696 115.729 6.967 RESID 54 (D): HA 4.272 4.272 4.668 -0.396 RESID 54 (D): C 176.837 176.837 176.004 0.833 RESID 54 (D): CA 55.291 55.291 55.118 0.173 RESID 54 (D): CB 41.093 41.093 42.465 -1.372 RESID 54 (D): H 8.901 8.901 8.465 0.436 RESID 55 (N): N 113.923 113.923 116.820 -2.897 RESID 55 (N): HA 4.258 4.258 4.864 -0.606 RESID 55 (N): C 173.714 173.714 174.707 -0.993 RESID 55 (N): CA 54.958 54.958 53.471 1.487 RESID 55 (N): CB 37.150 37.150 39.543 -2.393 RESID 55 (N): H 9.319 9.319 8.328 0.991 RESID 56 (T): N 108.020 108.020 110.593 -2.573 RESID 56 (T): HA 5.377 5.377 4.804 0.573 RESID 56 (T): CA 59.712 59.712 59.027 0.685 RESID 56 (T): CB 69.529 69.529 70.064 -0.535 RESID 56 (T): H 7.149 7.149 7.499 -0.350 RESID 57 (P): HA 4.304 4.304 4.068 0.236 RESID 57 (P): C 180.141 180.141 177.889 2.252 RESID 57 (P): CA 66.090 66.090 65.657 0.433 RESID 57 (P): CB 33.194 33.194 31.458 1.736 RESID 58 (A): N 116.854 116.854 119.439 -2.585 RESID 58 (A): HA 4.035 4.035 4.049 -0.014 RESID 58 (A): C 180.647 180.647 179.451 1.196 RESID 58 (A): CA 55.195 55.195 55.222 -0.027 RESID 58 (A): CB 18.880 18.880 18.133 0.747 RESID 58 (A): H 8.938 8.938 7.776 1.162 RESID 59 (A): N 123.250 123.250 121.104 2.146 RESID 59 (A): HA 4.030 4.030 4.097 -0.067 RESID 59 (A): C 179.852 179.852 179.734 0.118 RESID 59 (A): CA 54.939 54.939 54.660 0.279 RESID 59 (A): CB 19.688 19.688 18.789 0.899 RESID 59 (A): H 7.658 7.658 7.406 0.252 RESID 60 (L): N 118.654 118.654 118.493 0.161 RESID 60 (L): HA 4.026 4.026 4.157 -0.131 RESID 60 (L): C 179.238 179.238 178.178 1.060 RESID 60 (L): CA 57.261 57.261 57.831 -0.570 RESID 60 (L): CB 41.445 41.445 41.547 -0.102 RESID 60 (L): H 8.636 8.636 8.451 0.185 RESID 61 (D): N 117.382 117.382 119.259 -1.877 RESID 61 (D): HA 4.421 4.421 4.617 -0.196 RESID 61 (D): C 177.668 177.668 177.716 -0.048 RESID 61 (D): CA 57.087 57.087 54.619 2.468 RESID 61 (D): CB 44.478 44.478 41.688 2.790 RESID 61 (D): H 7.665 7.665 7.737 -0.072 RESID 62 (G): N 103.228 103.228 107.814 -4.586 RESID 62 (G): C 174.776 174.776 175.086 -0.310 RESID 62 (G): CA 46.533 46.533 45.574 0.959 RESID 62 (G): H 7.216 7.216 7.877 -0.661 RESID 63 (T): N 117.230 117.230 114.317 2.913 RESID 63 (T): HA 3.907 3.907 3.938 -0.031 RESID 63 (T): C 175.961 175.961 174.974 0.987 RESID 63 (T): CA 66.478 66.478 62.907 3.571 RESID 63 (T): CB 68.268 68.268 68.242 0.026 RESID 63 (T): H 8.319 8.319 7.606 0.713 RESID 64 (V): N 113.826 113.826 116.062 -2.236 RESID 64 (V): HA 3.950 3.950 4.182 -0.232 RESID 64 (V): C 173.883 173.883 174.618 -0.735 RESID 64 (V): CA 60.708 60.708 60.208 0.500 RESID 64 (V): CB 33.079 33.079 30.798 2.281 RESID 64 (V): H 8.147 8.147 7.600 0.547 RESID 65 (A): N 123.521 123.521 123.601 -0.080 RESID 65 (A): HA 4.414 4.414 4.451 -0.037 RESID 65 (A): C 175.247 175.247 176.666 -1.419 RESID 65 (A): CA 50.440 50.440 50.880 -0.440 RESID 65 (A): CB 23.266 23.266 20.489 2.777 RESID 65 (A): H 8.633 8.633 7.526 1.107 RESID 66 (A): N 120.818 120.818 123.205 -2.387 RESID 66 (A): HA 3.720 3.720 4.116 -0.396 RESID 66 (A): C 178.411 178.411 178.363 0.048 RESID 66 (A): CA 53.016 53.016 53.371 -0.355 RESID 66 (A): CB 17.840 17.840 17.837 0.003 RESID 66 (A): H 8.451 8.451 8.484 -0.033 RESID 67 (G): N 112.260 112.260 114.382 -2.122 RESID 67 (G): C 173.296 173.296 174.163 -0.867 RESID 67 (G): CA 45.025 45.025 44.688 0.337 RESID 67 (G): H 9.600 9.600 9.114 0.486 RESID 68 (D): N 121.293 121.293 123.689 -2.396 RESID 68 (D): HA 4.861 4.861 4.658 0.203 RESID 68 (D): C 174.937 174.937 174.514 0.423 RESID 68 (D): CA 55.641 55.641 56.121 -0.480 RESID 68 (D): CB 40.696 40.696 41.901 -1.204 RESID 68 (D): H 8.043 8.043 7.778 0.265 RESID 69 (E): N 122.814 122.814 123.135 -0.321 RESID 69 (E): C 177.202 177.202 175.455 1.747 RESID 69 (E): CA 54.472 54.472 55.480 -1.008 RESID 69 (E): CB 32.800 32.800 31.909 0.891 RESID 69 (E): H 8.455 8.455 8.480 -0.025 RESID 70 (I): N 125.862 125.862 129.129 -3.267 RESID 70 (I): HA 4.526 4.526 4.485 0.041 RESID 70 (I): C 175.035 175.035 175.815 -0.780 RESID 70 (I): CA 60.918 60.918 60.348 0.570 RESID 70 (I): CB 39.236 39.236 37.598 1.638 RESID 70 (I): H 8.619 8.619 8.226 0.393 RESID 71 (T): N 115.507 115.507 119.868 -4.361 RESID 71 (T): HA 4.513 4.513 4.483 0.030 RESID 71 (T): C 176.425 176.425 174.229 2.196 RESID 71 (T): CA 61.158 61.158 62.576 -1.418 RESID 71 (T): CB 69.604 69.604 70.275 -0.671 RESID 71 (T): H 9.242 9.242 7.960 1.282 RESID 72 (G): N 111.789 111.789 108.198 3.591 RESID 72 (G): C 170.981 170.981 171.320 -0.339 RESID 72 (G): CA 46.554 46.554 45.282 1.272 RESID 72 (G): H 7.883 7.883 7.313 0.570 RESID 73 (V): N 119.277 119.277 120.493 -1.216 RESID 73 (V): C 175.951 175.951 175.470 0.481 RESID 73 (V): CA 60.982 60.982 59.577 1.405 RESID 73 (V): CB 36.197 36.197 34.114 2.083 RESID 73 (V): H 8.424 8.424 8.802 -0.378 RESID 74 (N): N 127.731 127.731 127.397 0.334 RESID 74 (N): HA 4.520 4.520 4.596 -0.076 RESID 74 (N): C 174.878 174.878 175.115 -0.237 RESID 74 (N): CA 54.418 54.418 54.496 -0.078 RESID 74 (N): CB 36.655 36.655 37.364 -0.709 RESID 74 (N): H 10.384 10.384 9.509 0.875 RESID 75 (G): N 104.633 104.633 101.547 3.086 RESID 75 (G): C 173.610 173.610 173.561 0.049 RESID 75 (G): CA 45.261 45.261 44.740 0.521 RESID 75 (G): H 8.926 8.926 8.641 0.285 RESID 76 (R): N 120.451 120.451 121.800 -1.349 RESID 76 (R): HA 4.501 4.501 4.677 -0.176 RESID 76 (R): C 175.085 175.085 175.474 -0.389 RESID 76 (R): CA 54.252 54.252 54.480 -0.228 RESID 76 (R): CB 31.482 31.482 31.497 -0.015 RESID 76 (R): H 7.753 7.753 8.026 -0.273 RESID 77 (S): N 116.586 116.586 118.942 -2.356 RESID 77 (S): HA 4.483 4.483 4.590 -0.107 RESID 77 (S): C 176.953 176.953 175.682 1.271 RESID 77 (S): CA 58.292 58.292 58.447 -0.155 RESID 77 (S): CB 63.643 63.643 63.583 0.060 RESID 77 (S): H 8.555 8.555 8.783 -0.228 RESID 78 (I): N 116.618 116.618 115.674 0.944 RESID 78 (I): HA 4.420 4.420 4.342 0.078 RESID 78 (I): C 175.072 175.072 175.637 -0.565 RESID 78 (I): CA 59.122 59.122 59.909 -0.787 RESID 78 (I): CB 36.758 36.758 37.471 -0.713 RESID 78 (I): H 7.599 7.599 7.781 -0.182 RESID 79 (K): N 123.287 123.287 122.589 0.698 RESID 79 (K): HA 4.049 4.049 4.023 0.026 RESID 79 (K): C 178.333 178.333 176.576 1.757 RESID 79 (K): CA 58.321 58.321 56.865 1.456 RESID 79 (K): CB 31.635 31.635 30.171 1.464 RESID 79 (K): H 7.898 7.898 7.971 -0.073 RESID 80 (G): N 114.933 114.933 114.251 0.682 RESID 80 (G): C 174.385 174.385 174.373 0.012 RESID 80 (G): CA 45.518 45.518 45.097 0.421 RESID 80 (G): H 8.999 8.999 7.996 1.003 RESID 81 (K): N 119.403 119.403 123.254 -3.851 RESID 81 (K): HA 4.043 4.043 4.437 -0.394 RESID 81 (K): C 177.064 177.064 175.694 1.370 RESID 81 (K): CA 54.722 54.722 55.767 -1.045 RESID 81 (K): CB 33.560 33.560 33.200 0.360 RESID 81 (K): H 7.845 7.845 7.791 0.054 RESID 82 (T): N 112.066 112.066 115.794 -3.728 RESID 82 (T): HA 4.666 4.666 4.510 0.156 RESID 82 (T): C 175.955 175.955 175.346 0.609 RESID 82 (T): CA 60.438 60.438 60.540 -0.102 RESID 82 (T): CB 71.629 71.629 71.991 -0.362 RESID 82 (T): H 9.153 9.153 8.068 1.085 RESID 83 (K): N 118.730 118.730 125.247 -6.517 RESID 83 (K): HA 3.870 3.870 3.926 -0.056 RESID 83 (K): C 177.464 177.464 178.504 -1.040 RESID 83 (K): CA 60.357 60.357 59.876 0.481 RESID 83 (K): CB 31.350 31.350 31.553 -0.203 RESID 83 (K): H 8.969 8.969 8.979 -0.010 RESID 84 (V): N 117.444 117.444 118.683 -1.239 RESID 84 (V): HA 3.633 3.633 3.729 -0.096 RESID 84 (V): C 178.315 178.315 177.413 0.902 RESID 84 (V): CA 66.079 66.079 65.873 0.206 RESID 84 (V): CB 32.091 32.091 31.296 0.795 RESID 84 (V): H 7.631 7.631 8.353 -0.722 RESID 85 (E): N 120.890 120.890 118.753 2.137 RESID 85 (E): HA 3.964 3.964 4.169 -0.205 RESID 85 (E): C 179.971 179.971 178.620 1.351 RESID 85 (E): CA 59.316 59.316 59.254 0.062 RESID 85 (E): CB 30.355 30.355 29.696 0.659 RESID 85 (E): H 7.617 7.617 8.357 -0.740 RESID 86 (V): N 121.246 121.246 118.705 2.541 RESID 86 (V): HA 3.630 3.630 3.995 -0.365 RESID 86 (V): C 177.217 177.217 177.685 -0.468 RESID 86 (V): CA 66.678 66.678 65.438 1.240 RESID 86 (V): CB 31.307 31.307 31.178 0.129 RESID 86 (V): H 8.368 8.368 7.416 0.952 RESID 87 (A): N 122.148 122.148 122.037 0.111 RESID 87 (A): HA 3.947 3.947 4.014 -0.067 RESID 87 (A): C 179.545 179.545 179.156 0.389 RESID 87 (A): CA 55.851 55.851 55.279 0.572 RESID 87 (A): CB 18.491 18.491 17.996 0.495 RESID 87 (A): H 8.577 8.577 8.209 0.368 RESID 88 (K): N 117.733 117.733 119.573 -1.840 RESID 88 (K): HA 4.051 4.051 3.995 0.056 RESID 88 (K): CA 59.393 59.393 59.375 0.018 RESID 88 (K): CB 32.058 32.058 32.266 -0.208 RESID 88 (K): H 7.854 7.854 7.486 0.368 RESID 89 (M): N 117.676 117.676 118.896 -1.220 RESID 89 (M): HA 4.048 4.048 3.987 0.061 RESID 89 (M): C 178.791 178.791 178.756 0.035 RESID 89 (M): CA 59.128 59.128 59.374 -0.246 RESID 89 (M): CB 33.801 33.801 32.433 1.368 RESID 89 (M): H 7.759 7.759 8.438 -0.679 RESID 90 (I): N 117.305 117.305 118.729 -1.424 RESID 90 (I): HA 3.590 3.590 3.734 -0.144 RESID 90 (I): C 178.658 178.658 178.901 -0.243 RESID 90 (I): CA 65.482 65.482 64.002 1.480 RESID 90 (I): CB 38.845 38.845 36.704 2.141 RESID 90 (I): H 7.972 7.972 7.830 0.142 RESID 91 (Q): N 120.935 120.935 118.615 2.320 RESID 91 (Q): HA 3.998 3.998 4.064 -0.066 RESID 91 (Q): C 178.274 178.274 178.644 -0.370 RESID 91 (Q): CA 59.151 59.151 57.763 1.388 RESID 91 (Q): CB 28.934 28.934 28.297 0.637 RESID 91 (Q): H 8.826 8.826 8.283 0.543 RESID 92 (E): N 115.213 115.213 119.580 -4.367 RESID 92 (E): HA 4.061 4.061 4.110 -0.049 RESID 92 (E): C 176.824 176.824 178.775 -1.951 RESID 92 (E): CA 58.006 58.006 58.748 -0.742 RESID 92 (E): CB 29.890 29.890 29.857 0.033 RESID 92 (E): H 8.020 8.020 8.145 -0.125 RESID 93 (V): N 119.047 119.047 115.087 3.960 RESID 93 (V): HA 3.930 3.930 3.794 0.136 RESID 93 (V): C 176.016 176.016 175.984 0.032 RESID 93 (V): CA 63.153 63.153 63.661 -0.508 RESID 93 (V): CB 32.154 32.154 32.197 -0.042 RESID 93 (V): H 7.073 7.073 7.598 -0.525 RESID 94 (K): N 128.366 128.366 116.981 11.385 RESID 94 (K): C 177.460 177.460 177.398 0.062 RESID 94 (K): CA 55.753 55.753 57.510 -1.757 RESID 94 (K): CB 32.332 32.332 31.521 0.811 RESID 94 (K): H 8.762 8.762 7.479 1.283 RESID 95 (G): N 112.528 112.528 109.095 3.433 RESID 95 (G): C 173.468 173.468 173.365 0.103 RESID 95 (G): CA 46.243 46.243 45.373 0.869 RESID 95 (G): H 8.673 8.673 8.878 -0.205 RESID 96 (E): N 121.485 121.485 119.582 1.903 RESID 96 (E): HA 4.749 4.749 4.977 -0.228 RESID 96 (E): C 174.583 174.583 174.213 0.370 RESID 96 (E): CA 55.821 55.821 55.018 0.803 RESID 96 (E): CB 31.410 31.410 33.789 -2.379 RESID 96 (E): H 8.297 8.297 7.714 0.583 RESID 97 (V): N 120.501 120.501 111.923 8.578 RESID 97 (V): HA 4.665 4.665 4.586 0.079 RESID 97 (V): C 173.047 173.047 173.910 -0.863 RESID 97 (V): CA 60.114 60.114 60.594 -0.480 RESID 97 (V): CB 35.184 35.184 35.540 -0.356 RESID 97 (V): H 9.096 9.096 8.523 0.573 RESID 98 (T): N 125.019 125.019 121.566 3.453 RESID 98 (T): HA 4.076 4.076 5.018 -0.942 RESID 98 (T): C 173.807 173.807 173.552 0.255 RESID 98 (T): CA 61.735 61.735 61.628 0.107 RESID 98 (T): CB 69.531 69.531 69.944 -0.413 RESID 98 (T): H 9.352 9.352 8.894 0.458 RESID 99 (I): N 128.383 128.383 123.180 5.203 RESID 99 (I): HA 4.661 4.661 4.442 0.219 RESID 99 (I): C 174.614 174.614 174.220 0.394 RESID 99 (I): CA 58.258 58.258 59.197 -0.939 RESID 99 (I): CB 38.528 38.528 39.157 -0.629 RESID 99 (I): H 9.329 9.329 8.393 0.936 RESID 100 (H): N 128.279 128.279 121.839 6.440 RESID 100 (H): HA 4.948 4.948 5.441 -0.493 RESID 100 (H): C 174.787 174.787 174.296 0.491 RESID 100 (H): CA 54.620 54.620 54.207 0.413 RESID 100 (H): H 8.647 8.647 7.820 0.827 RESID 101 (Y): N 121.320 121.320 123.157 -1.837 RESID 101 (Y): HA 5.947 5.947 5.544 0.403 RESID 101 (Y): C 173.769 173.769 174.833 -1.064 RESID 101 (Y): CA 55.669 55.669 56.559 -0.890 RESID 101 (Y): CB 42.195 42.195 42.389 -0.194 RESID 101 (Y): H 8.414 8.414 9.377 -0.963 RESID 102 (N): N 116.679 116.679 116.939 -0.260 RESID 102 (N): HA 5.335 5.335 5.379 -0.044 RESID 102 (N): C 175.406 175.406 174.195 1.211 RESID 102 (N): CA 51.961 51.961 51.401 0.560 RESID 102 (N): CB 41.800 41.800 41.909 -0.109 RESID 102 (N): H 9.282 9.282 9.129 0.153 RESID 103 (K): N 124.129 124.129 120.057 4.072 RESID 103 (K): C 176.678 176.678 175.459 1.219 RESID 103 (K): CA 55.006 55.006 55.880 -0.874 RESID 103 (K): H 8.949 8.949 8.470 0.479 RESID 104 (L): N 127.043 127.043 120.533 6.510 RESID 104 (L): HA 4.425 4.425 4.756 -0.331 RESID 104 (L): CA 55.060 55.060 54.582 0.478 RESID 104 (L): CB 42.559 42.559 44.734 -2.175 RESID 104 (L): H 9.150 9.150 8.081 1.069 RESID 105 (Q): HA 4.315 4.315 4.685 -0.370 RESID 105 (Q): C 175.070 175.070 175.224 -0.154 RESID 105 (Q): CA 55.490 55.490 54.637 0.853 RESID 105 (Q): CB 28.909 28.909 28.274 0.635 RESID 106 (A): N 125.133 125.133 126.453 -1.320 RESID 106 (A): HA 4.366 4.366 4.343 0.023 RESID 106 (A): C 176.392 176.392 176.591 -0.199 RESID 106 (A): CA 51.723 51.723 52.076 -0.353 RESID 106 (A): CB 20.185 20.185 20.055 0.130 RESID 106 (A): H 8.226 8.226 8.216 0.010 RESID 107 (D): N 122.013 122.013 118.852 3.161 RESID 107 (D): HA 4.413 4.413 4.827 -0.414 RESID 107 (D): C 175.019 175.019 175.040 -0.021 RESID 107 (D): CA 55.642 55.642 52.481 3.161 RESID 107 (D): CB 41.266 41.266 42.660 -1.394 RESID 107 (D): H 8.429 8.429 8.356 0.073 RESID 108 (P): HA 4.207 4.207 4.032 0.175 RESID 108 (P): C 178.840 178.840 178.240 0.600 RESID 108 (P): CA 65.396 65.396 66.329 -0.933 RESID 108 (P): CB 32.181 32.181 31.916 0.265 RESID 109 (K): N 117.942 117.942 114.791 3.151 RESID 109 (K): HA 4.143 4.143 4.083 0.060 RESID 109 (K): C 178.099 178.099 178.767 -0.668 RESID 109 (K): CA 58.167 58.167 59.054 -0.887 RESID 109 (K): CB 31.649 31.649 31.480 0.169 RESID 109 (K): H 8.335 8.335 8.337 -0.002 RESID 110 (Q): N 119.159 119.159 117.765 1.394 RESID 110 (Q): HA 4.130 4.130 4.329 -0.199 RESID 110 (Q): C 178.298 178.298 178.299 -0.001 RESID 110 (Q): CA 57.660 57.660 56.916 0.744 RESID 110 (Q): CB 28.720 28.720 28.904 -0.184 RESID 110 (Q): H 7.985 7.985 7.976 0.009 RESID 111 (L): N 120.490 120.490 121.801 -1.311 RESID 111 (L): HA 3.877 3.877 4.306 -0.429 RESID 111 (L): C 177.729 177.729 178.100 -0.371 RESID 111 (L): CA 57.049 57.049 57.448 -0.399 RESID 111 (L): CB 41.466 41.466 41.911 -0.445 RESID 111 (L): H 7.994 7.994 8.471 -0.477 RESID 112 (E): N 118.251 118.251 117.894 0.357 RESID 112 (E): HA 3.972 3.972 4.271 -0.299 RESID 112 (E): C 178.402 178.402 177.946 0.456 RESID 112 (E): CA 59.056 59.056 58.865 0.191 RESID 112 (E): CB 29.732 29.732 29.055 0.677 RESID 112 (E): H 7.760 7.760 8.023 -0.263 RESID 113 (V): N 117.229 117.229 117.833 -0.604 RESID 113 (V): HA 3.762 3.762 3.878 -0.116 RESID 113 (V): C 178.107 178.107 177.647 0.460 RESID 113 (V): CA 64.791 64.791 65.363 -0.572 RESID 113 (V): CB 32.149 32.149 31.456 0.692 RESID 113 (V): H 7.437 7.437 7.731 -0.294 RESID 114 (L): N 122.124 122.124 119.917 2.207 RESID 114 (L): HA 4.033 4.033 4.221 -0.188 RESID 114 (L): C 178.506 178.506 178.426 0.080 RESID 114 (L): CA 57.243 57.243 56.801 0.442 RESID 114 (L): CB 42.028 42.028 42.130 -0.102 RESID 114 (L): H 7.765 7.765 7.468 0.297 RESID 115 (F): N 115.346 115.346 118.400 -3.054 RESID 115 (F): HA 4.224 4.224 4.403 -0.179 RESID 115 (F): C 175.621 175.621 176.056 -0.435 RESID 115 (F): CA 57.537 57.537 59.007 -1.470 RESID 115 (F): CB 38.057 38.057 39.314 -1.257 RESID 115 (F): H 7.805 7.805 7.898 -0.093 RESID 116 (Q): N 119.021 119.021 117.755 1.266 RESID 116 (Q): HA 4.407 4.407 3.879 0.528 RESID 116 (Q): C 176.402 176.402 175.556 0.846 RESID 116 (Q): CA 55.521 55.521 58.429 -2.908 RESID 116 (Q): CB 29.170 29.170 27.301 1.869 RESID 116 (Q): H 7.974 7.974 7.582 0.392 RESID 117 (G): N 108.868 108.868 104.222 4.646 RESID 117 (G): CA 45.124 45.124 45.696 -0.571 RESID 117 (G): H 8.195 8.195 7.981 0.214 RESID 118 (P): HA 4.490 4.490 4.278 0.212 RESID 118 (P): C 176.001 176.001 176.613 -0.612 RESID 118 (P): CA 63.523 63.523 64.075 -0.552 RESID 118 (P): CB 32.078 32.078 32.011 0.067 RESID 119 (Q): N 126.950 126.950 120.812 6.138 RESID 119 (Q): C 181.211 181.211 175.949 5.262 RESID 119 (Q): CA 57.416 57.416 56.826 0.590 RESID 119 (Q): H 8.079 8.079 8.351 -0.272 RESID 123 (R): C 174.608 174.608 175.242 -0.634 RESID 123 (R): CA 55.099 55.099 56.038 -0.939 RESID 124 (H): N 122.212 122.212 120.365 1.847 RESID 124 (H): HA 4.718 4.718 4.203 0.515 RESID 124 (H): C 176.040 176.040 175.200 0.840 RESID 124 (H): CA 54.213 54.213 55.267 -1.054 RESID 124 (H): CB 31.164 31.164 30.427 0.737 RESID 124 (H): H 7.640 7.640 8.117 -0.477 RESID 125 (W): C 176.168 176.168 174.924 1.244 RESID 126 (L): N 121.893 121.893 115.419 6.474 RESID 126 (L): HA 4.869 4.869 4.998 -0.129 RESID 126 (L): CA 54.151 54.151 53.599 0.552 RESID 126 (L): CB 45.144 45.144 45.887 -0.743 RESID 126 (L): H 8.606 8.606 8.731 -0.125 RESID 127 (K): N 125.850 125.850 118.884 6.966 RESID 127 (K): HA 4.203 4.203 5.002 -0.799 RESID 127 (K): C 175.564 175.564 174.630 0.934 RESID 127 (K): CA 57.252 57.252 55.381 1.871 RESID 127 (K): CB 33.406 33.406 35.445 -2.039 RESID 127 (K): H 8.647 8.647 8.242 0.405 N HA C CA CB H RESID 16 (G): 0.955 ----- -0.911 0.330 ----- 0.331 RESID 17 (I): 2.088 0.036 -0.859 -0.340 0.556 0.302 RESID 18 (P): ----- ----- -0.076 -1.673 0.543 ----- RESID 19 (V): 5.324 0.022 0.578 1.040 0.388 0.830 RESID 20 (P): ----- 0.651 1.090 -0.154 0.717 ----- RESID 21 (G): -2.476 ----- -0.776 -0.630 ----- -0.004 RESID 22 (K): -3.836 -1.111 -0.088 0.079 0.264 -0.033 RESID 23 (V): 3.627 0.124 -2.075 0.202 0.081 0.645 RESID 24 (T): 7.524 0.129 -0.005 1.769 -0.233 0.625 RESID 25 (L): 1.563 -0.019 -0.112 0.082 0.723 1.144 RESID 26 (Q): 2.902 -0.089 -0.511 0.397 -2.228 0.199 RESID 27 (K): -3.219 0.030 0.514 -1.021 1.651 0.042 RESID 28 (D): -0.842 0.012 0.423 -1.397 -1.003 0.363 RESID 29 (A): -4.090 0.148 0.455 -0.148 -0.482 -0.271 RESID 30 (Q): 0.465 0.087 -0.452 0.280 -0.510 0.312 RESID 31 (N): -0.081 -0.082 0.816 -0.305 -0.057 0.289 RESID 32 (L): 7.985 -0.010 0.907 1.266 0.636 0.858 RESID 33 (I): 1.523 0.171 -0.238 1.391 -0.114 3.691 RESID 34 (G): 2.641 ----- 0.240 0.916 ----- 2.077 RESID 35 (I): -3.076 -0.024 0.562 0.555 0.010 0.298 RESID 36 (S): -0.375 -1.013 2.180 -1.797 0.690 0.165 RESID 37 (I): -8.804 ----- 0.427 0.338 0.670 0.237 RESID 38 (G): -8.413 ----- ----- 0.315 ----- 0.012 RESID 39 (G): 1.492 ----- 0.968 ----- ----- -0.233 RESID 40 (G): 4.772 ----- 2.063 1.489 ----- 0.731 RESID 41 (A): -2.313 0.010 ----- 0.227 0.682 0.372 RESID 43 (Y): ----- 0.319 ----- -2.689 -0.619 ----- RESID 44 (C): 1.714 1.264 ----- 2.791 0.074 0.473 RESID 45 (P): ----- 0.261 ----- 2.418 0.246 ----- RESID 46 (C): 2.504 ----- -2.464 -0.370 0.852 -0.237 RESID 47 (L): 2.405 0.285 -0.432 -1.804 0.649 0.473 RESID 48 (Y): 7.181 0.240 2.341 0.752 2.122 1.278 RESID 49 (I): -0.956 -0.194 1.900 1.734 -1.444 -0.121 RESID 50 (V): ----- -0.261 -0.659 -0.673 -0.654 ----- RESID 51 (Q): -2.316 -0.324 -0.183 -0.005 -0.014 -0.571 RESID 52 (V): 0.836 -0.692 1.645 1.683 -2.148 0.331 RESID 53 (F): 4.011 -0.270 0.119 -0.023 -0.253 0.255 RESID 54 (D): 6.967 -0.396 0.833 0.173 -1.372 0.436 RESID 55 (N): -2.897 -0.606 -0.993 1.487 -2.393 0.991 RESID 56 (T): -2.573 0.573 ----- 0.685 -0.535 -0.350 RESID 57 (P): ----- 0.236 2.252 0.433 1.736 ----- RESID 58 (A): -2.585 -0.014 1.196 -0.027 0.747 1.162 RESID 59 (A): 2.146 -0.067 0.118 0.279 0.899 0.252 RESID 60 (L): 0.161 -0.131 1.060 -0.570 -0.102 0.185 RESID 61 (D): -1.877 -0.196 -0.048 2.468 2.790 -0.072 RESID 62 (G): -4.586 ----- -0.310 0.959 ----- -0.661 RESID 63 (T): 2.913 -0.031 0.987 3.571 0.026 0.713 RESID 64 (V): -2.236 -0.232 -0.735 0.500 2.281 0.547 RESID 65 (A): -0.080 -0.037 -1.419 -0.440 2.777 1.107 RESID 66 (A): -2.387 -0.396 0.048 -0.355 0.003 -0.033 RESID 67 (G): -2.122 ----- -0.867 0.337 ----- 0.486 RESID 68 (D): -2.396 0.203 0.423 -0.480 -1.204 0.265 RESID 69 (E): -0.321 ----- 1.747 -1.008 0.891 -0.025 RESID 70 (I): -3.267 0.041 -0.780 0.570 1.638 0.393 RESID 71 (T): -4.361 0.030 2.196 -1.418 -0.671 1.282 RESID 72 (G): 3.591 ----- -0.339 1.272 ----- 0.570 RESID 73 (V): -1.216 ----- 0.481 1.405 2.083 -0.378 RESID 74 (N): 0.334 -0.076 -0.237 -0.078 -0.709 0.875 RESID 75 (G): 3.086 ----- 0.049 0.521 ----- 0.285 RESID 76 (R): -1.349 -0.176 -0.389 -0.228 -0.015 -0.273 RESID 77 (S): -2.356 -0.107 1.271 -0.155 0.060 -0.228 RESID 78 (I): 0.944 0.078 -0.565 -0.787 -0.713 -0.182 RESID 79 (K): 0.698 0.026 1.757 1.456 1.464 -0.073 RESID 80 (G): 0.682 ----- 0.012 0.421 ----- 1.003 RESID 81 (K): -3.851 -0.394 1.370 -1.045 0.360 0.054 RESID 82 (T): -3.728 0.156 0.609 -0.102 -0.362 1.085 RESID 83 (K): -6.517 -0.056 -1.040 0.481 -0.203 -0.010 RESID 84 (V): -1.239 -0.096 0.902 0.206 0.795 -0.722 RESID 85 (E): 2.137 -0.205 1.351 0.062 0.659 -0.740 RESID 86 (V): 2.541 -0.365 -0.468 1.240 0.129 0.952 RESID 87 (A): 0.111 -0.067 0.389 0.572 0.495 0.368 RESID 88 (K): -1.840 0.056 ----- 0.018 -0.208 0.368 RESID 89 (M): -1.220 0.061 0.035 -0.246 1.368 -0.679 RESID 90 (I): -1.424 -0.144 -0.243 1.480 2.141 0.142 RESID 91 (Q): 2.320 -0.066 -0.370 1.388 0.637 0.543 RESID 92 (E): -4.367 -0.049 -1.951 -0.742 0.033 -0.125 RESID 93 (V): 3.960 0.136 0.032 -0.508 -0.042 -0.525 RESID 94 (K): 11.385 ----- 0.062 -1.757 0.811 1.283 RESID 95 (G): 3.433 ----- 0.103 0.869 ----- -0.205 RESID 96 (E): 1.903 -0.228 0.370 0.803 -2.379 0.583 RESID 97 (V): 8.578 0.079 -0.863 -0.480 -0.356 0.573 RESID 98 (T): 3.453 -0.942 0.255 0.107 -0.413 0.458 RESID 99 (I): 5.203 0.219 0.394 -0.939 -0.629 0.936 RESID 100 (H): 6.440 -0.493 0.491 0.413 ----- 0.827 RESID 101 (Y): -1.837 0.403 -1.064 -0.890 -0.194 -0.963 RESID 102 (N): -0.260 -0.044 1.211 0.560 -0.109 0.153 RESID 103 (K): 4.072 ----- 1.219 -0.874 ----- 0.479 RESID 104 (L): 6.510 -0.331 ----- 0.478 -2.175 1.069 RESID 105 (Q): ----- -0.370 -0.154 0.853 0.635 ----- RESID 106 (A): -1.320 0.023 -0.199 -0.353 0.130 0.010 RESID 107 (D): 3.161 -0.414 -0.021 3.161 -1.394 0.073 RESID 108 (P): ----- 0.175 0.600 -0.933 0.265 ----- RESID 109 (K): 3.151 0.060 -0.668 -0.887 0.169 -0.002 RESID 110 (Q): 1.394 -0.199 -0.001 0.744 -0.184 0.009 RESID 111 (L): -1.311 -0.429 -0.371 -0.399 -0.445 -0.477 RESID 112 (E): 0.357 -0.299 0.456 0.191 0.677 -0.263 RESID 113 (V): -0.604 -0.116 0.460 -0.572 0.692 -0.294 RESID 114 (L): 2.207 -0.188 0.080 0.442 -0.102 0.297 RESID 115 (F): -3.054 -0.179 -0.435 -1.470 -1.257 -0.093 RESID 116 (Q): 1.266 0.528 0.846 -2.908 1.869 0.392 RESID 117 (G): 4.646 ----- ----- -0.571 ----- 0.214 RESID 118 (P): ----- 0.212 -0.612 -0.552 0.067 ----- RESID 119 (Q): 6.138 ----- 5.262 0.590 ----- -0.272 RESID 123 (R): ----- ----- -0.634 -0.939 ----- ----- RESID 124 (H): 1.847 0.515 0.840 -1.054 0.737 -0.477 RESID 125 (W): ----- ----- 1.244 ----- ----- ----- RESID 126 (L): 6.474 -0.129 ----- 0.552 -0.743 -0.125 RESID 127 (K): 6.966 -0.799 0.934 1.871 -2.039 0.405 DATA CS_STAT_INFO N RMS: 3.789 ppm Count: 97 Average Difference: -0.750 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 109 Average Difference: 0.037 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 99 Average Difference: -0.259 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 107 Average Difference: -0.161 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 91 Average Difference: -0.120 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 97 Average Difference: -0.293 +/- 0.639 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 15 (P): C 177.225 177.225 176.890 0.335 RESID 15 (P): CA 63.508 63.508 63.080 0.428 RESID 15 (P): CB 32.090 32.090 32.344 -0.254 RESID 16 (G): N 108.829 108.829 108.400 0.429 RESID 16 (G): C 173.398 173.398 174.118 -0.720 RESID 16 (G): CA 45.128 45.128 44.459 0.669 RESID 16 (G): H 8.489 8.489 7.972 0.517 RESID 17 (I): N 121.763 121.763 120.554 1.209 RESID 17 (I): HA 4.554 4.554 4.587 -0.033 RESID 17 (I): C 174.332 174.332 175.420 -1.088 RESID 17 (I): CA 58.245 58.245 58.715 -0.470 RESID 17 (I): CB 38.762 38.762 38.190 0.572 RESID 17 (I): H 8.014 8.014 8.201 -0.187 RESID 18 (P): C 176.437 176.437 176.333 0.104 RESID 18 (P): CA 62.667 62.667 63.980 -1.313 RESID 18 (P): CB 32.469 32.469 32.080 0.389 RESID 19 (V): N 123.849 123.849 118.654 5.195 RESID 19 (V): HA 4.550 4.550 4.594 -0.044 RESID 19 (V): C 174.453 174.453 173.450 1.003 RESID 19 (V): CA 59.846 59.846 59.323 0.523 RESID 19 (V): CB 33.510 33.510 33.675 -0.165 RESID 19 (V): H 8.754 8.754 7.977 0.777 RESID 20 (P): HA 5.338 5.338 5.366 -0.028 RESID 20 (P): C 177.585 177.585 176.325 1.260 RESID 20 (P): CA 62.406 62.406 61.278 1.128 RESID 20 (P): CB 32.891 32.891 32.797 0.094 RESID 21 (G): N 108.426 108.426 108.596 -0.170 RESID 21 (G): C 171.443 171.443 170.841 0.602 RESID 21 (G): CA 44.581 44.581 45.203 -0.622 RESID 21 (G): H 8.258 8.258 7.576 0.682 RESID 22 (K): N 117.372 117.372 118.014 -0.642 RESID 22 (K): HA 4.039 4.039 5.045 -1.006 RESID 22 (K): C 174.463 174.463 175.038 -0.575 RESID 22 (K): CA 55.263 55.263 54.469 0.794 RESID 22 (K): CB 35.227 35.227 36.379 -1.152 RESID 22 (K): H 8.175 8.175 7.875 0.300 RESID 23 (V): N 120.387 120.387 116.455 3.932 RESID 23 (V): HA 4.708 4.708 4.562 0.146 RESID 23 (V): C 171.873 171.873 174.488 -2.615 RESID 23 (V): CA 59.866 59.866 60.268 -0.402 RESID 23 (V): CB 35.269 35.269 35.045 0.224 RESID 23 (V): H 8.862 8.862 8.317 0.545 RESID 24 (T): N 125.797 125.797 121.336 4.461 RESID 24 (T): HA 5.121 5.121 4.947 0.174 RESID 24 (T): C 173.407 173.407 173.413 -0.006 RESID 24 (T): CA 62.115 62.115 60.717 1.398 RESID 24 (T): CB 69.606 69.606 68.992 0.614 RESID 24 (T): H 8.859 8.859 8.365 0.494 RESID 25 (L): N 127.960 127.960 127.901 0.059 RESID 25 (L): HA 4.809 4.809 4.864 -0.055 RESID 25 (L): C 175.029 175.029 175.271 -0.242 RESID 25 (L): CA 52.623 52.623 52.309 0.314 RESID 25 (L): CB 46.242 46.242 44.882 1.360 RESID 25 (L): H 9.258 9.258 8.083 1.175 RESID 26 (Q): N 120.858 120.858 117.698 3.160 RESID 26 (Q): HA 4.482 4.482 4.588 -0.106 RESID 26 (Q): C 174.515 174.515 175.002 -0.487 RESID 26 (Q): CA 54.576 54.576 54.309 0.267 RESID 26 (Q): CB 29.516 29.516 31.910 -2.394 RESID 26 (Q): H 8.530 8.530 8.321 0.209 RESID 27 (K): N 119.583 119.583 122.911 -3.328 RESID 27 (K): HA 4.180 4.180 4.212 -0.032 RESID 27 (K): C 177.468 177.468 176.928 0.540 RESID 27 (K): CA 55.956 55.956 57.073 -1.117 RESID 27 (K): CB 34.099 34.099 32.555 1.544 RESID 27 (K): H 8.099 8.099 8.058 0.041 RESID 28 (D): N 121.439 121.439 122.800 -1.361 RESID 28 (D): HA 4.590 4.590 4.608 -0.018 RESID 28 (D): C 178.392 178.392 178.082 0.310 RESID 28 (D): CA 52.426 52.426 54.203 -1.777 RESID 28 (D): CB 41.377 41.377 42.572 -1.196 RESID 28 (D): H 8.888 8.888 8.648 0.240 RESID 29 (A): N 119.578 119.578 123.583 -4.005 RESID 29 (A): HA 4.188 4.188 4.144 0.044 RESID 29 (A): C 178.763 178.763 178.477 0.286 RESID 29 (A): CA 54.434 54.434 54.317 0.117 RESID 29 (A): CB 18.293 18.293 18.673 -0.380 RESID 29 (A): H 8.392 8.392 8.592 -0.200 RESID 30 (Q): N 117.564 117.564 117.685 -0.121 RESID 30 (Q): HA 4.399 4.399 4.352 0.047 RESID 30 (Q): C 175.168 175.168 175.276 -0.108 RESID 30 (Q): CA 55.339 55.339 55.131 0.208 RESID 30 (Q): CB 28.589 28.589 29.185 -0.596 RESID 30 (Q): H 8.353 8.353 7.913 0.440 RESID 31 (N): N 115.365 115.365 114.825 0.540 RESID 31 (N): HA 4.315 4.315 4.422 -0.107 RESID 31 (N): C 174.043 174.043 173.164 0.879 RESID 31 (N): CA 54.303 54.303 54.589 -0.286 RESID 31 (N): CB 37.610 37.610 37.360 0.250 RESID 31 (N): H 8.521 8.521 8.242 0.279 RESID 32 (L): N 118.660 118.660 112.958 5.702 RESID 32 (L): HA 4.900 4.900 4.918 -0.018 RESID 32 (L): C 178.117 178.117 176.773 1.344 RESID 32 (L): CA 53.957 53.957 53.698 0.259 RESID 32 (L): CB 44.774 44.774 43.107 1.667 RESID 32 (L): H 8.155 8.155 7.422 0.733 RESID 33 (I): N 116.785 116.785 116.226 0.559 RESID 33 (I): HA 4.674 4.674 4.511 0.163 RESID 33 (I): C 176.185 176.185 176.621 -0.436 RESID 33 (I): CA 62.602 62.602 61.411 1.191 RESID 33 (I): CB 39.016 39.016 38.766 0.250 RESID 33 (I): H 11.488 11.488 7.783 3.705 RESID 34 (G): N 111.234 111.234 107.855 3.379 RESID 34 (G): C 173.993 173.993 174.368 -0.375 RESID 34 (G): CA 45.980 45.980 45.023 0.957 RESID 34 (G): H 9.854 9.854 7.617 2.237 RESID 35 (I): N 111.117 111.117 114.848 -3.731 RESID 35 (I): HA 5.535 5.535 5.148 0.387 RESID 35 (I): C 175.033 175.033 174.103 0.930 RESID 35 (I): CA 58.415 58.415 58.129 0.286 RESID 35 (I): CB 41.577 41.577 41.736 -0.159 RESID 35 (I): H 7.835 7.835 7.552 0.283 RESID 36 (S): N 114.908 114.908 116.050 -1.142 RESID 36 (S): HA 4.232 4.232 5.068 -0.836 RESID 36 (S): C 174.735 174.735 173.277 1.458 RESID 36 (S): CA 56.121 56.121 57.355 -1.234 RESID 36 (S): CB 66.097 66.097 64.808 1.289 RESID 36 (S): H 8.623 8.623 8.199 0.424 RESID 37 (I): N 117.739 117.739 122.769 -5.030 RESID 37 (I): C 174.340 174.340 175.380 -1.040 RESID 37 (I): CA 59.123 59.123 59.161 -0.038 RESID 37 (I): CB 41.637 41.637 41.450 0.187 RESID 37 (I): H 9.130 9.130 8.654 0.476 RESID 38 (G): N 108.069 108.069 106.735 1.334 RESID 38 (G): CA 44.112 44.112 45.476 -1.364 RESID 38 (G): H 8.841 8.841 7.649 1.192 RESID 39 (G): N 109.016 109.016 109.592 -0.576 RESID 39 (G): C 173.956 173.956 174.521 -0.565 RESID 39 (G): H 8.187 8.187 8.177 0.010 RESID 40 (G): N 111.783 111.783 108.448 3.335 RESID 40 (G): C 174.255 174.255 175.218 -0.963 RESID 40 (G): CA 47.098 47.098 46.788 0.311 RESID 40 (G): H 8.275 8.275 8.151 0.124 RESID 41 (A): N 123.128 123.128 121.287 1.841 RESID 41 (A): HA 4.559 4.559 3.851 0.708 RESID 41 (A): CA 51.073 51.073 53.953 -2.880 RESID 41 (A): CB 21.926 21.926 17.327 4.599 RESID 41 (A): H 8.012 8.012 8.224 -0.212 RESID 43 (Y): HA 4.549 4.549 4.155 0.394 RESID 43 (Y): CA 57.147 57.147 59.565 -2.418 RESID 43 (Y): CB 37.495 37.495 36.147 1.348 RESID 44 (C): N 119.332 119.332 118.061 1.271 RESID 44 (C): HA 4.859 4.859 4.692 0.167 RESID 44 (C): CA 57.406 57.406 55.920 1.486 RESID 44 (C): CB 27.673 27.673 29.024 -1.351 RESID 44 (C): H 7.504 7.504 7.854 -0.350 RESID 45 (P): HA 4.413 4.413 4.448 -0.035 RESID 45 (P): CA 64.885 64.885 63.046 1.839 RESID 45 (P): CB 32.318 32.318 31.922 0.396 RESID 46 (C): N 117.327 117.327 113.585 3.742 RESID 46 (C): C 172.064 172.064 174.512 -2.448 RESID 46 (C): CA 60.066 60.066 59.811 0.255 RESID 46 (C): CB 28.715 28.715 27.434 1.281 RESID 46 (C): H 7.973 7.973 8.294 -0.321 RESID 47 (L): N 124.270 124.270 123.159 1.111 RESID 47 (L): HA 4.928 4.928 5.033 -0.105 RESID 47 (L): C 175.076 175.076 176.559 -1.483 RESID 47 (L): CA 53.278 53.278 54.168 -0.890 RESID 47 (L): CB 44.321 44.321 44.434 -0.113 RESID 47 (L): H 8.629 8.629 8.640 -0.011 RESID 48 (Y): N 119.326 119.326 114.767 4.559 RESID 48 (Y): HA 5.255 5.255 4.904 0.351 RESID 48 (Y): C 175.766 175.766 173.781 1.985 RESID 48 (Y): CA 56.696 56.696 55.674 1.022 RESID 48 (Y): CB 42.590 42.590 41.038 1.552 RESID 48 (Y): H 8.761 8.761 8.335 0.426 RESID 49 (I): N 120.259 120.259 122.014 -1.755 RESID 49 (I): HA 4.215 4.215 4.465 -0.250 RESID 49 (I): C 177.429 177.429 175.392 2.037 RESID 49 (I): CA 62.456 62.456 59.288 3.168 RESID 49 (I): CB 37.352 37.352 39.617 -2.265 RESID 49 (I): H 8.959 8.959 8.650 0.309 RESID 50 (V): HA 3.937 3.937 3.901 0.036 RESID 50 (V): C 174.408 174.408 175.350 -0.942 RESID 50 (V): CA 62.259 62.259 63.787 -1.528 RESID 50 (V): CB 31.584 31.584 32.512 -0.928 RESID 51 (Q): N 116.821 116.821 116.689 0.132 RESID 51 (Q): HA 4.103 4.103 4.464 -0.361 RESID 51 (Q): C 172.856 172.856 172.955 -0.099 RESID 51 (Q): CA 55.127 55.127 55.213 -0.086 RESID 51 (Q): CB 32.376 32.376 32.465 -0.089 RESID 51 (Q): H 6.967 6.967 7.560 -0.593 RESID 52 (V): N 123.482 123.482 119.987 3.495 RESID 52 (V): HA 4.277 4.277 4.601 -0.324 RESID 52 (V): C 176.198 176.198 173.958 2.240 RESID 52 (V): CA 61.574 61.574 59.567 2.007 RESID 52 (V): CB 32.875 32.875 34.703 -1.828 RESID 52 (V): H 8.447 8.447 8.201 0.246 RESID 53 (F): N 128.296 128.296 124.705 3.591 RESID 53 (F): HA 4.400 4.400 4.689 -0.289 RESID 53 (F): C 175.299 175.299 175.242 0.057 RESID 53 (F): CA 58.494 58.494 58.038 0.456 RESID 53 (F): CB 39.561 39.561 39.573 -0.012 RESID 53 (F): H 8.707 8.707 8.104 0.603 RESID 54 (D): N 122.696 122.696 115.649 7.047 RESID 54 (D): HA 4.272 4.272 4.664 -0.392 RESID 54 (D): C 176.837 176.837 175.925 0.912 RESID 54 (D): CA 55.291 55.291 54.858 0.433 RESID 54 (D): CB 41.093 41.093 42.596 -1.503 RESID 54 (D): H 8.901 8.901 8.455 0.446 RESID 55 (N): N 113.923 113.923 116.780 -2.857 RESID 55 (N): HA 4.258 4.258 4.818 -0.560 RESID 55 (N): C 173.714 173.714 174.589 -0.875 RESID 55 (N): CA 54.958 54.958 53.563 1.395 RESID 55 (N): CB 37.150 37.150 39.404 -2.254 RESID 55 (N): H 9.319 9.319 8.216 1.103 RESID 56 (T): N 108.020 108.020 110.737 -2.717 RESID 56 (T): HA 5.377 5.377 4.782 0.595 RESID 56 (T): CA 59.712 59.712 59.270 0.442 RESID 56 (T): CB 69.529 69.529 69.803 -0.274 RESID 56 (T): H 7.149 7.149 7.463 -0.314 RESID 57 (P): HA 4.304 4.304 4.075 0.229 RESID 57 (P): C 180.141 180.141 177.747 2.394 RESID 57 (P): CA 66.090 66.090 65.616 0.474 RESID 57 (P): CB 33.194 33.194 31.572 1.622 RESID 58 (A): N 116.854 116.854 119.408 -2.554 RESID 58 (A): HA 4.035 4.035 4.083 -0.048 RESID 58 (A): C 180.647 180.647 180.021 0.626 RESID 58 (A): CA 55.195 55.195 54.912 0.283 RESID 58 (A): CB 18.880 18.880 18.123 0.757 RESID 58 (A): H 8.938 8.938 7.834 1.104 RESID 59 (A): N 123.250 123.250 121.806 1.444 RESID 59 (A): HA 4.030 4.030 4.058 -0.028 RESID 59 (A): C 179.852 179.852 179.541 0.311 RESID 59 (A): CA 54.939 54.939 54.758 0.181 RESID 59 (A): CB 19.688 19.688 18.724 0.964 RESID 59 (A): H 7.658 7.658 7.445 0.213 RESID 60 (L): N 118.654 118.654 119.112 -0.458 RESID 60 (L): HA 4.026 4.026 4.205 -0.179 RESID 60 (L): C 179.238 179.238 177.851 1.387 RESID 60 (L): CA 57.261 57.261 57.882 -0.621 RESID 60 (L): CB 41.445 41.445 40.371 1.074 RESID 60 (L): H 8.636 8.636 8.548 0.088 RESID 61 (D): N 117.382 117.382 119.603 -2.221 RESID 61 (D): HA 4.421 4.421 4.634 -0.213 RESID 61 (D): C 177.668 177.668 177.515 0.153 RESID 61 (D): CA 57.087 57.087 54.560 2.527 RESID 61 (D): CB 44.478 44.478 41.681 2.797 RESID 61 (D): H 7.665 7.665 7.828 -0.163 RESID 62 (G): N 103.228 103.228 107.720 -4.492 RESID 62 (G): C 174.776 174.776 174.953 -0.177 RESID 62 (G): CA 46.533 46.533 46.096 0.437 RESID 62 (G): H 7.216 7.216 7.620 -0.404 RESID 63 (T): N 117.230 117.230 109.171 8.059 RESID 63 (T): HA 3.907 3.907 3.851 0.056 RESID 63 (T): C 175.961 175.961 174.284 1.677 RESID 63 (T): CA 66.478 66.478 62.576 3.902 RESID 63 (T): CB 68.268 68.268 67.412 0.856 RESID 63 (T): H 8.319 8.319 7.662 0.657 RESID 64 (V): N 113.826 113.826 116.060 -2.234 RESID 64 (V): HA 3.950 3.950 4.395 -0.445 RESID 64 (V): C 173.883 173.883 174.789 -0.906 RESID 64 (V): CA 60.708 60.708 60.373 0.335 RESID 64 (V): CB 33.079 33.079 30.681 2.398 RESID 64 (V): H 8.147 8.147 7.217 0.930 RESID 65 (A): N 123.521 123.521 123.215 0.306 RESID 65 (A): HA 4.414 4.414 4.457 -0.043 RESID 65 (A): C 175.247 175.247 176.599 -1.352 RESID 65 (A): CA 50.440 50.440 50.590 -0.150 RESID 65 (A): CB 23.266 23.266 20.375 2.891 RESID 65 (A): H 8.633 8.633 7.501 1.132 RESID 66 (A): N 120.818 120.818 122.231 -1.413 RESID 66 (A): HA 3.720 3.720 3.819 -0.099 RESID 66 (A): C 178.411 178.411 178.318 0.093 RESID 66 (A): CA 53.016 53.016 53.114 -0.098 RESID 66 (A): CB 17.840 17.840 18.383 -0.543 RESID 66 (A): H 8.451 8.451 8.345 0.106 RESID 67 (G): N 112.260 112.260 112.573 -0.313 RESID 67 (G): C 173.296 173.296 173.860 -0.564 RESID 67 (G): CA 45.025 45.025 44.754 0.271 RESID 67 (G): H 9.600 9.600 8.495 1.105 RESID 68 (D): N 121.293 121.293 121.454 -0.161 RESID 68 (D): HA 4.861 4.861 5.100 -0.239 RESID 68 (D): C 174.937 174.937 175.013 -0.076 RESID 68 (D): CA 55.641 55.641 53.207 2.434 RESID 68 (D): CB 40.696 40.696 42.906 -2.210 RESID 68 (D): H 8.043 8.043 7.526 0.517 RESID 69 (E): N 122.814 122.814 117.988 4.826 RESID 69 (E): C 177.202 177.202 174.642 2.560 RESID 69 (E): CA 54.472 54.472 55.224 -0.752 RESID 69 (E): CB 32.800 32.800 34.076 -1.276 RESID 69 (E): H 8.455 8.455 8.098 0.357 RESID 70 (I): N 125.862 125.862 120.750 5.112 RESID 70 (I): HA 4.526 4.526 4.522 0.004 RESID 70 (I): C 175.035 175.035 175.087 -0.052 RESID 70 (I): CA 60.918 60.918 59.618 1.300 RESID 70 (I): CB 39.236 39.236 40.321 -1.085 RESID 70 (I): H 8.619 8.619 8.123 0.496 RESID 71 (T): N 115.507 115.507 118.450 -2.943 RESID 71 (T): HA 4.513 4.513 4.661 -0.148 RESID 71 (T): C 176.425 176.425 173.751 2.674 RESID 71 (T): CA 61.158 61.158 61.365 -0.207 RESID 71 (T): CB 69.604 69.604 70.500 -0.896 RESID 71 (T): H 9.242 9.242 9.162 0.080 RESID 72 (G): N 111.789 111.789 108.639 3.150 RESID 72 (G): C 170.981 170.981 171.448 -0.467 RESID 72 (G): CA 46.554 46.554 45.479 1.075 RESID 72 (G): H 7.883 7.883 7.719 0.164 RESID 73 (V): N 119.277 119.277 120.627 -1.350 RESID 73 (V): C 175.951 175.951 175.392 0.559 RESID 73 (V): CA 60.982 60.982 59.372 1.610 RESID 73 (V): CB 36.197 36.197 33.453 2.744 RESID 73 (V): H 8.424 8.424 8.953 -0.529 RESID 74 (N): N 127.731 127.731 127.862 -0.131 RESID 74 (N): HA 4.520 4.520 4.530 -0.010 RESID 74 (N): C 174.878 174.878 174.867 0.011 RESID 74 (N): CA 54.418 54.418 54.110 0.308 RESID 74 (N): CB 36.655 36.655 37.536 -0.881 RESID 74 (N): H 10.384 10.384 8.918 1.466 RESID 75 (G): N 104.633 104.633 103.840 0.793 RESID 75 (G): C 173.610 173.610 173.199 0.411 RESID 75 (G): CA 45.261 45.261 44.936 0.325 RESID 75 (G): H 8.926 8.926 8.215 0.711 RESID 76 (R): N 120.451 120.451 121.418 -0.967 RESID 76 (R): HA 4.501 4.501 4.587 -0.086 RESID 76 (R): C 175.085 175.085 175.633 -0.548 RESID 76 (R): CA 54.252 54.252 54.502 -0.249 RESID 76 (R): CB 31.482 31.482 31.671 -0.189 RESID 76 (R): H 7.753 7.753 7.940 -0.187 RESID 77 (S): N 116.586 116.586 118.574 -1.988 RESID 77 (S): HA 4.483 4.483 4.565 -0.082 RESID 77 (S): C 176.953 176.953 176.042 0.911 RESID 77 (S): CA 58.292 58.292 59.015 -0.723 RESID 77 (S): CB 63.643 63.643 63.687 -0.044 RESID 77 (S): H 8.555 8.555 8.802 -0.247 RESID 78 (I): N 116.618 116.618 120.982 -4.364 RESID 78 (I): HA 4.420 4.420 4.278 0.142 RESID 78 (I): C 175.072 175.072 177.371 -2.299 RESID 78 (I): CA 59.122 59.122 61.318 -2.196 RESID 78 (I): CB 36.758 36.758 37.240 -0.482 RESID 78 (I): H 7.599 7.599 8.050 -0.451 RESID 79 (K): N 123.287 123.287 122.552 0.735 RESID 79 (K): HA 4.049 4.049 4.010 0.039 RESID 79 (K): C 178.333 178.333 177.770 0.563 RESID 79 (K): CA 58.321 58.321 58.551 -0.230 RESID 79 (K): CB 31.635 31.635 32.118 -0.483 RESID 79 (K): H 7.898 7.898 8.577 -0.679 RESID 80 (G): N 114.933 114.933 106.692 8.241 RESID 80 (G): C 174.385 174.385 174.663 -0.278 RESID 80 (G): CA 45.518 45.518 45.779 -0.261 RESID 80 (G): H 8.999 8.999 8.550 0.449 RESID 81 (K): N 119.403 119.403 119.163 0.240 RESID 81 (K): HA 4.043 4.043 4.583 -0.540 RESID 81 (K): C 177.064 177.064 174.760 2.304 RESID 81 (K): CA 54.722 54.722 54.950 -0.228 RESID 81 (K): CB 33.560 33.560 33.461 0.099 RESID 81 (K): H 7.845 7.845 7.883 -0.038 RESID 82 (T): N 112.066 112.066 110.178 1.888 RESID 82 (T): HA 4.666 4.666 4.624 0.042 RESID 82 (T): C 175.955 175.955 175.556 0.399 RESID 82 (T): CA 60.438 60.438 60.281 0.157 RESID 82 (T): CB 71.629 71.629 72.562 -0.933 RESID 82 (T): H 9.153 9.153 7.935 1.218 RESID 83 (K): N 118.730 118.730 123.604 -4.874 RESID 83 (K): HA 3.870 3.870 3.899 -0.029 RESID 83 (K): C 177.464 177.464 178.517 -1.053 RESID 83 (K): CA 60.357 60.357 59.542 0.815 RESID 83 (K): CB 31.350 31.350 31.499 -0.149 RESID 83 (K): H 8.969 8.969 8.694 0.275 RESID 84 (V): N 117.444 117.444 119.220 -1.776 RESID 84 (V): HA 3.633 3.633 3.731 -0.098 RESID 84 (V): C 178.315 178.315 177.144 1.171 RESID 84 (V): CA 66.079 66.079 65.825 0.254 RESID 84 (V): CB 32.091 32.091 31.707 0.384 RESID 84 (V): H 7.631 7.631 8.212 -0.581 RESID 85 (E): N 120.890 120.890 119.237 1.653 RESID 85 (E): HA 3.964 3.964 4.050 -0.086 RESID 85 (E): C 179.971 179.971 178.942 1.029 RESID 85 (E): CA 59.316 59.316 59.536 -0.220 RESID 85 (E): CB 30.355 30.355 29.700 0.655 RESID 85 (E): H 7.617 7.617 7.655 -0.038 RESID 86 (V): N 121.246 121.246 118.521 2.725 RESID 86 (V): HA 3.630 3.630 3.734 -0.104 RESID 86 (V): C 177.217 177.217 177.585 -0.368 RESID 86 (V): CA 66.678 66.678 66.137 0.541 RESID 86 (V): CB 31.307 31.307 31.045 0.262 RESID 86 (V): H 8.368 8.368 8.167 0.201 RESID 87 (A): N 122.148 122.148 122.549 -0.401 RESID 87 (A): HA 3.947 3.947 3.951 -0.004 RESID 87 (A): C 179.545 179.545 179.258 0.287 RESID 87 (A): CA 55.851 55.851 55.457 0.394 RESID 87 (A): CB 18.491 18.491 17.919 0.572 RESID 87 (A): H 8.577 8.577 8.273 0.304 RESID 88 (K): N 117.733 117.733 119.217 -1.484 RESID 88 (K): HA 4.051 4.051 4.010 0.041 RESID 88 (K): CA 59.393 59.393 59.378 0.015 RESID 88 (K): CB 32.058 32.058 32.331 -0.273 RESID 88 (K): H 7.854 7.854 7.516 0.338 RESID 89 (M): N 117.676 117.676 119.078 -1.402 RESID 89 (M): HA 4.048 4.048 4.040 0.008 RESID 89 (M): C 178.791 178.791 178.825 -0.034 RESID 89 (M): CA 59.128 59.128 59.355 -0.227 RESID 89 (M): CB 33.801 33.801 32.508 1.293 RESID 89 (M): H 7.759 7.759 8.268 -0.509 RESID 90 (I): N 117.305 117.305 119.152 -1.847 RESID 90 (I): HA 3.590 3.590 3.704 -0.114 RESID 90 (I): C 178.658 178.658 178.099 0.559 RESID 90 (I): CA 65.482 65.482 64.564 0.918 RESID 90 (I): CB 38.845 38.845 37.024 1.821 RESID 90 (I): H 7.972 7.972 8.369 -0.397 RESID 91 (Q): N 120.935 120.935 117.972 2.963 RESID 91 (Q): HA 3.998 3.998 4.341 -0.343 RESID 91 (Q): C 178.274 178.274 178.712 -0.438 RESID 91 (Q): CA 59.151 59.151 57.919 1.232 RESID 91 (Q): CB 28.934 28.934 28.771 0.163 RESID 91 (Q): H 8.826 8.826 7.997 0.829 RESID 92 (E): N 115.213 115.213 122.265 -7.052 RESID 92 (E): HA 4.061 4.061 4.098 -0.037 RESID 92 (E): C 176.824 176.824 178.559 -1.735 RESID 92 (E): CA 58.006 58.006 59.137 -1.131 RESID 92 (E): CB 29.890 29.890 29.438 0.452 RESID 92 (E): H 8.020 8.020 8.463 -0.443 RESID 93 (V): N 119.047 119.047 116.332 2.715 RESID 93 (V): HA 3.930 3.930 3.744 0.186 RESID 93 (V): C 176.016 176.016 175.501 0.515 RESID 93 (V): CA 63.153 63.153 64.105 -0.952 RESID 93 (V): CB 32.154 32.154 31.891 0.263 RESID 93 (V): H 7.073 7.073 7.574 -0.501 RESID 94 (K): N 128.366 128.366 118.499 9.867 RESID 94 (K): C 177.460 177.460 176.577 0.883 RESID 94 (K): CA 55.753 55.753 57.237 -1.484 RESID 94 (K): CB 32.332 32.332 31.907 0.425 RESID 94 (K): H 8.762 8.762 7.685 1.077 RESID 95 (G): N 112.528 112.528 112.771 -0.243 RESID 95 (G): C 173.468 173.468 173.118 0.350 RESID 95 (G): CA 46.243 46.243 45.062 1.181 RESID 95 (G): H 8.673 8.673 8.850 -0.177 RESID 96 (E): N 121.485 121.485 120.864 0.621 RESID 96 (E): HA 4.749 4.749 5.034 -0.285 RESID 96 (E): C 174.583 174.583 174.428 0.155 RESID 96 (E): CA 55.821 55.821 54.772 1.049 RESID 96 (E): CB 31.410 31.410 33.879 -2.469 RESID 96 (E): H 8.297 8.297 7.496 0.801 RESID 97 (V): N 120.501 120.501 111.591 8.910 RESID 97 (V): HA 4.665 4.665 4.737 -0.072 RESID 97 (V): C 173.047 173.047 173.919 -0.872 RESID 97 (V): CA 60.114 60.114 59.822 0.292 RESID 97 (V): CB 35.184 35.184 35.130 0.054 RESID 97 (V): H 9.096 9.096 8.622 0.474 RESID 98 (T): N 125.019 125.019 115.140 9.879 RESID 98 (T): HA 4.076 4.076 5.123 -1.047 RESID 98 (T): C 173.807 173.807 174.494 -0.687 RESID 98 (T): CA 61.735 61.735 60.229 1.506 RESID 98 (T): CB 69.531 69.531 69.801 -0.270 RESID 98 (T): H 9.352 9.352 8.051 1.301 RESID 99 (I): N 128.383 128.383 122.541 5.842 RESID 99 (I): HA 4.661 4.661 4.497 0.164 RESID 99 (I): C 174.614 174.614 174.722 -0.108 RESID 99 (I): CA 58.258 58.258 59.301 -1.043 RESID 99 (I): CB 38.528 38.528 37.589 0.939 RESID 99 (I): H 9.329 9.329 8.370 0.959 RESID 100 (H): N 128.279 128.279 127.970 0.309 RESID 100 (H): HA 4.948 4.948 5.187 -0.239 RESID 100 (H): C 174.787 174.787 175.304 -0.517 RESID 100 (H): CA 54.620 54.620 55.400 -0.780 RESID 100 (H): H 8.647 8.647 8.301 0.346 RESID 101 (Y): N 121.320 121.320 122.817 -1.497 RESID 101 (Y): HA 5.947 5.947 4.952 0.995 RESID 101 (Y): C 173.769 173.769 173.252 0.517 RESID 101 (Y): CA 55.669 55.669 55.454 0.215 RESID 101 (Y): CB 42.195 42.195 40.699 1.496 RESID 101 (Y): H 8.414 8.414 8.732 -0.318 RESID 102 (N): N 116.679 116.679 116.303 0.376 RESID 102 (N): HA 5.335 5.335 5.833 -0.498 RESID 102 (N): C 175.406 175.406 174.242 1.164 RESID 102 (N): CA 51.961 51.961 52.610 -0.649 RESID 102 (N): CB 41.800 41.800 42.673 -0.873 RESID 102 (N): H 9.282 9.282 8.779 0.503 RESID 103 (K): N 124.129 124.129 121.462 2.667 RESID 103 (K): C 176.678 176.678 175.552 1.126 RESID 103 (K): CA 55.006 55.006 54.964 0.042 RESID 103 (K): H 8.949 8.949 8.176 0.773 RESID 104 (L): N 127.043 127.043 120.690 6.353 RESID 104 (L): HA 4.425 4.425 4.676 -0.251 RESID 104 (L): CA 55.060 55.060 54.922 0.138 RESID 104 (L): CB 42.559 42.559 44.042 -1.483 RESID 104 (L): H 9.150 9.150 8.213 0.937 RESID 105 (Q): HA 4.315 4.315 4.613 -0.298 RESID 105 (Q): C 175.070 175.070 174.897 0.173 RESID 105 (Q): CA 55.490 55.490 55.131 0.359 RESID 105 (Q): CB 28.909 28.909 29.634 -0.725 RESID 106 (A): N 125.133 125.133 127.255 -2.122 RESID 106 (A): HA 4.366 4.366 4.551 -0.185 RESID 106 (A): C 176.392 176.392 176.227 0.165 RESID 106 (A): CA 51.723 51.723 51.696 0.027 RESID 106 (A): CB 20.185 20.185 19.849 0.336 RESID 106 (A): H 8.226 8.226 8.346 -0.120 RESID 107 (D): N 122.013 122.013 118.202 3.811 RESID 107 (D): HA 4.413 4.413 4.812 -0.399 RESID 107 (D): C 175.019 175.019 174.791 0.228 RESID 107 (D): CA 55.642 55.642 52.436 3.206 RESID 107 (D): CB 41.266 41.266 42.903 -1.637 RESID 107 (D): H 8.429 8.429 8.305 0.124 RESID 108 (P): HA 4.207 4.207 4.057 0.150 RESID 108 (P): C 178.840 178.840 178.382 0.458 RESID 108 (P): CA 65.396 65.396 66.318 -0.922 RESID 108 (P): CB 32.181 32.181 31.572 0.609 RESID 109 (K): N 117.942 117.942 115.968 1.974 RESID 109 (K): HA 4.143 4.143 3.999 0.144 RESID 109 (K): C 178.099 178.099 179.010 -0.911 RESID 109 (K): CA 58.167 58.167 59.333 -1.166 RESID 109 (K): CB 31.649 31.649 31.517 0.133 RESID 109 (K): H 8.335 8.335 8.499 -0.164 RESID 110 (Q): N 119.159 119.159 117.467 1.692 RESID 110 (Q): HA 4.130 4.130 4.282 -0.152 RESID 110 (Q): C 178.298 178.298 177.990 0.308 RESID 110 (Q): CA 57.660 57.660 56.880 0.780 RESID 110 (Q): CB 28.720 28.720 28.400 0.320 RESID 110 (Q): H 7.985 7.985 8.013 -0.028 RESID 111 (L): N 120.490 120.490 121.402 -0.912 RESID 111 (L): HA 3.877 3.877 4.433 -0.556 RESID 111 (L): C 177.729 177.729 177.971 -0.242 RESID 111 (L): CA 57.049 57.049 57.258 -0.209 RESID 111 (L): CB 41.466 41.466 42.197 -0.731 RESID 111 (L): H 7.994 7.994 8.237 -0.243 RESID 112 (E): N 118.251 118.251 119.527 -1.276 RESID 112 (E): HA 3.972 3.972 4.171 -0.199 RESID 112 (E): C 178.402 178.402 179.072 -0.670 RESID 112 (E): CA 59.056 59.056 59.323 -0.267 RESID 112 (E): CB 29.732 29.732 29.151 0.581 RESID 112 (E): H 7.760 7.760 8.650 -0.890 RESID 113 (V): N 117.229 117.229 120.303 -3.074 RESID 113 (V): HA 3.762 3.762 3.888 -0.126 RESID 113 (V): C 178.107 178.107 177.233 0.874 RESID 113 (V): CA 64.791 64.791 65.215 -0.424 RESID 113 (V): CB 32.149 32.149 31.650 0.499 RESID 113 (V): H 7.437 7.437 7.639 -0.202 RESID 114 (L): N 122.124 122.124 119.464 2.660 RESID 114 (L): HA 4.033 4.033 4.132 -0.099 RESID 114 (L): C 178.506 178.506 177.802 0.704 RESID 114 (L): CA 57.243 57.243 56.972 0.271 RESID 114 (L): CB 42.028 42.028 42.301 -0.273 RESID 114 (L): H 7.765 7.765 7.290 0.475 RESID 115 (F): N 115.346 115.346 117.957 -2.611 RESID 115 (F): HA 4.224 4.224 4.395 -0.171 RESID 115 (F): C 175.621 175.621 176.276 -0.655 RESID 115 (F): CA 57.537 57.537 59.203 -1.667 RESID 115 (F): CB 38.057 38.057 40.797 -2.740 RESID 115 (F): H 7.805 7.805 7.599 0.206 RESID 116 (Q): N 119.021 119.021 119.193 -0.172 RESID 116 (Q): HA 4.407 4.407 4.119 0.288 RESID 116 (Q): C 176.402 176.402 174.280 2.122 RESID 116 (Q): CA 55.521 55.521 56.697 -1.175 RESID 116 (Q): CB 29.170 29.170 27.480 1.690 RESID 116 (Q): H 7.974 7.974 8.615 -0.641 RESID 117 (G): N 108.868 108.868 111.256 -2.388 RESID 117 (G): CA 45.124 45.124 45.206 -0.082 RESID 117 (G): H 8.195 8.195 8.587 -0.392 RESID 118 (P): HA 4.490 4.490 4.448 0.042 RESID 118 (P): C 176.001 176.001 176.709 -0.708 RESID 118 (P): CA 63.523 63.523 63.639 -0.116 RESID 118 (P): CB 32.078 32.078 32.176 -0.098 RESID 119 (Q): N 126.950 126.950 115.938 11.012 RESID 119 (Q): C 181.211 181.211 174.702 6.509 RESID 119 (Q): CA 57.416 57.416 57.142 0.275 RESID 119 (Q): H 8.079 8.079 8.746 -0.667 RESID 123 (R): C 174.608 174.608 174.330 0.278 RESID 123 (R): CA 55.099 55.099 53.679 1.419 RESID 124 (H): N 122.212 122.212 120.874 1.338 RESID 124 (H): HA 4.718 4.718 4.181 0.537 RESID 124 (H): C 176.040 176.040 174.926 1.114 RESID 124 (H): CA 54.213 54.213 56.414 -2.201 RESID 124 (H): CB 31.164 31.164 30.045 1.119 RESID 124 (H): H 7.640 7.640 8.427 -0.787 RESID 125 (W): C 176.168 176.168 175.607 0.561 RESID 126 (L): N 121.893 121.893 120.293 1.600 RESID 126 (L): HA 4.869 4.869 4.728 0.141 RESID 126 (L): CA 54.151 54.151 53.672 0.479 RESID 126 (L): CB 45.144 45.144 44.118 1.026 RESID 126 (L): H 8.606 8.606 9.091 -0.485 RESID 127 (K): N 125.850 125.850 121.774 4.076 RESID 127 (K): HA 4.203 4.203 4.810 -0.607 RESID 127 (K): C 175.564 175.564 174.312 1.252 RESID 127 (K): CA 57.252 57.252 55.405 1.847 RESID 127 (K): CB 33.406 33.406 34.920 -1.514 RESID 127 (K): H 8.647 8.647 8.204 0.443 N HA C CA CB H RESID 16 (G): 0.429 ----- -0.720 0.669 ----- 0.517 RESID 17 (I): 1.209 -0.033 -1.088 -0.470 0.572 -0.187 RESID 18 (P): ----- ----- 0.104 -1.313 0.389 ----- RESID 19 (V): 5.195 -0.044 1.003 0.523 -0.165 0.777 RESID 20 (P): ----- -0.028 1.260 1.128 0.094 ----- RESID 21 (G): -0.170 ----- 0.602 -0.622 ----- 0.682 RESID 22 (K): -0.642 -1.006 -0.575 0.794 -1.152 0.300 RESID 23 (V): 3.932 0.146 -2.615 -0.402 0.224 0.545 RESID 24 (T): 4.461 0.174 -0.006 1.398 0.614 0.494 RESID 25 (L): 0.059 -0.055 -0.242 0.314 1.360 1.175 RESID 26 (Q): 3.160 -0.106 -0.487 0.267 -2.394 0.209 RESID 27 (K): -3.328 -0.032 0.540 -1.117 1.544 0.041 RESID 28 (D): -1.361 -0.018 0.310 -1.777 -1.196 0.240 RESID 29 (A): -4.005 0.044 0.286 0.117 -0.380 -0.200 RESID 30 (Q): -0.121 0.047 -0.108 0.208 -0.596 0.440 RESID 31 (N): 0.540 -0.107 0.879 -0.286 0.250 0.279 RESID 32 (L): 5.702 -0.018 1.344 0.259 1.667 0.733 RESID 33 (I): 0.559 0.163 -0.436 1.191 0.250 3.705 RESID 34 (G): 3.379 ----- -0.375 0.957 ----- 2.237 RESID 35 (I): -3.731 0.387 0.930 0.286 -0.159 0.283 RESID 36 (S): -1.142 -0.836 1.458 -1.234 1.289 0.424 RESID 37 (I): -5.030 ----- -1.040 -0.038 0.187 0.476 RESID 38 (G): 1.334 ----- ----- -1.364 ----- 1.192 RESID 39 (G): -0.576 ----- -0.565 ----- ----- 0.010 RESID 40 (G): 3.335 ----- -0.963 0.311 ----- 0.124 RESID 41 (A): 1.841 0.708 ----- -2.880 4.599 -0.212 RESID 43 (Y): ----- 0.394 ----- -2.418 1.348 ----- RESID 44 (C): 1.271 0.167 ----- 1.486 -1.351 -0.350 RESID 45 (P): ----- -0.035 ----- 1.839 0.396 ----- RESID 46 (C): 3.742 ----- -2.448 0.255 1.281 -0.321 RESID 47 (L): 1.111 -0.105 -1.483 -0.890 -0.113 -0.011 RESID 48 (Y): 4.559 0.351 1.985 1.022 1.552 0.426 RESID 49 (I): -1.755 -0.250 2.037 3.168 -2.265 0.309 RESID 50 (V): ----- 0.036 -0.942 -1.528 -0.928 ----- RESID 51 (Q): 0.132 -0.361 -0.099 -0.086 -0.089 -0.593 RESID 52 (V): 3.495 -0.324 2.240 2.007 -1.828 0.246 RESID 53 (F): 3.591 -0.289 0.057 0.456 -0.012 0.603 RESID 54 (D): 7.047 -0.392 0.912 0.433 -1.503 0.446 RESID 55 (N): -2.857 -0.560 -0.875 1.395 -2.254 1.103 RESID 56 (T): -2.717 0.595 ----- 0.442 -0.274 -0.314 RESID 57 (P): ----- 0.229 2.394 0.474 1.622 ----- RESID 58 (A): -2.554 -0.048 0.626 0.283 0.757 1.104 RESID 59 (A): 1.444 -0.028 0.311 0.181 0.964 0.213 RESID 60 (L): -0.458 -0.179 1.387 -0.621 1.074 0.088 RESID 61 (D): -2.221 -0.213 0.153 2.527 2.797 -0.163 RESID 62 (G): -4.492 ----- -0.177 0.437 ----- -0.404 RESID 63 (T): 8.059 0.056 1.677 3.902 0.856 0.657 RESID 64 (V): -2.234 -0.445 -0.906 0.335 2.398 0.930 RESID 65 (A): 0.306 -0.043 -1.352 -0.150 2.891 1.132 RESID 66 (A): -1.413 -0.099 0.093 -0.098 -0.543 0.106 RESID 67 (G): -0.313 ----- -0.564 0.271 ----- 1.105 RESID 68 (D): -0.161 -0.239 -0.076 2.434 -2.210 0.517 RESID 69 (E): 4.826 ----- 2.560 -0.752 -1.276 0.357 RESID 70 (I): 5.112 0.004 -0.052 1.300 -1.085 0.496 RESID 71 (T): -2.943 -0.148 2.674 -0.207 -0.896 0.080 RESID 72 (G): 3.150 ----- -0.467 1.075 ----- 0.164 RESID 73 (V): -1.350 ----- 0.559 1.610 2.744 -0.529 RESID 74 (N): -0.131 -0.010 0.011 0.308 -0.881 1.466 RESID 75 (G): 0.793 ----- 0.411 0.325 ----- 0.711 RESID 76 (R): -0.967 -0.086 -0.548 -0.249 -0.189 -0.187 RESID 77 (S): -1.988 -0.082 0.911 -0.723 -0.044 -0.247 RESID 78 (I): -4.364 0.142 -2.299 -2.196 -0.482 -0.451 RESID 79 (K): 0.735 0.039 0.563 -0.230 -0.483 -0.679 RESID 80 (G): 8.241 ----- -0.278 -0.261 ----- 0.449 RESID 81 (K): 0.240 -0.540 2.304 -0.228 0.099 -0.038 RESID 82 (T): 1.888 0.042 0.399 0.157 -0.933 1.218 RESID 83 (K): -4.874 -0.029 -1.053 0.815 -0.149 0.275 RESID 84 (V): -1.776 -0.098 1.171 0.254 0.384 -0.581 RESID 85 (E): 1.653 -0.086 1.029 -0.220 0.655 -0.038 RESID 86 (V): 2.725 -0.104 -0.368 0.541 0.262 0.201 RESID 87 (A): -0.401 -0.004 0.287 0.394 0.572 0.304 RESID 88 (K): -1.484 0.041 ----- 0.015 -0.273 0.338 RESID 89 (M): -1.402 0.008 -0.034 -0.227 1.293 -0.509 RESID 90 (I): -1.847 -0.114 0.559 0.918 1.821 -0.397 RESID 91 (Q): 2.963 -0.343 -0.438 1.232 0.163 0.829 RESID 92 (E): -7.052 -0.037 -1.735 -1.131 0.452 -0.443 RESID 93 (V): 2.715 0.186 0.515 -0.952 0.263 -0.501 RESID 94 (K): 9.867 ----- 0.883 -1.484 0.425 1.077 RESID 95 (G): -0.243 ----- 0.350 1.181 ----- -0.177 RESID 96 (E): 0.621 -0.285 0.155 1.049 -2.469 0.801 RESID 97 (V): 8.910 -0.072 -0.872 0.292 0.054 0.474 RESID 98 (T): 9.879 -1.047 -0.687 1.506 -0.270 1.301 RESID 99 (I): 5.842 0.164 -0.108 -1.043 0.939 0.959 RESID 100 (H): 0.309 -0.239 -0.517 -0.780 ----- 0.346 RESID 101 (Y): -1.497 0.995 0.517 0.215 1.496 -0.318 RESID 102 (N): 0.376 -0.498 1.164 -0.649 -0.873 0.503 RESID 103 (K): 2.667 ----- 1.126 0.042 ----- 0.773 RESID 104 (L): 6.353 -0.251 ----- 0.138 -1.483 0.937 RESID 105 (Q): ----- -0.298 0.173 0.359 -0.725 ----- RESID 106 (A): -2.122 -0.185 0.165 0.027 0.336 -0.120 RESID 107 (D): 3.811 -0.399 0.228 3.206 -1.637 0.124 RESID 108 (P): ----- 0.150 0.458 -0.922 0.609 ----- RESID 109 (K): 1.974 0.144 -0.911 -1.166 0.133 -0.164 RESID 110 (Q): 1.692 -0.152 0.308 0.780 0.320 -0.028 RESID 111 (L): -0.912 -0.556 -0.242 -0.209 -0.731 -0.243 RESID 112 (E): -1.276 -0.199 -0.670 -0.267 0.581 -0.890 RESID 113 (V): -3.074 -0.126 0.874 -0.424 0.499 -0.202 RESID 114 (L): 2.660 -0.099 0.704 0.271 -0.273 0.475 RESID 115 (F): -2.611 -0.171 -0.655 -1.667 -2.740 0.206 RESID 116 (Q): -0.172 0.288 2.122 -1.175 1.690 -0.641 RESID 117 (G): -2.388 ----- ----- -0.082 ----- -0.392 RESID 118 (P): ----- 0.042 -0.708 -0.116 -0.098 ----- RESID 119 (Q): 11.012 ----- 6.509 0.275 ----- -0.667 RESID 123 (R): ----- ----- 0.278 1.419 ----- ----- RESID 124 (H): 1.338 0.537 1.114 -2.201 1.119 -0.787 RESID 125 (W): ----- ----- 0.561 ----- ----- ----- RESID 126 (L): 1.600 0.141 ----- 0.479 1.026 -0.485 RESID 127 (K): 4.076 -0.607 1.252 1.847 -1.514 0.443 DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 97 Average Difference: -0.946 +/- 3.522 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 109 Average Difference: 0.036 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 99 Average Difference: -0.253 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 107 Average Difference: -0.162 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 91 Average Difference: -0.107 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 97 Average Difference: -0.275 +/- 0.676 ppm